ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-974729
|
mp-974729
|
Nd(Al2Cu)4
|
# generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80986360
_cell_length_b 6.80986360
_cell_length_c 6.80986360
_cell_angle_alpha 98.37904047
_cell_angle_beta 98.37904047
_cell_angle_gamma 135.11768988
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Al2Cu)4
_chemical_formula_sum 'Nd1 Al8 Cu4'
_cell_volume 205.97104146
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.27877800 0.50000000 0.77877800 1
Al Al2 1 0.50000000 0.72122200 0.22122200 1
Al Al3 1 0.65106000 0.00000000 0.65106000 1
Al Al4 1 0.00000000 0.34894000 0.34894000 1
Al Al5 1 0.00000000 0.65106000 0.65106000 1
Al Al6 1 0.34894000 0.00000000 0.34894000 1
Al Al7 1 0.72122200 0.50000000 0.22122200 1
Al Al8 1 0.50000000 0.27877800 0.77877800 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Nd(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.90129600
_cell_length_b 8.90129600
_cell_length_c 5.19911800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Al2Cu)4
_chemical_formula_sum 'Nd2 Al16 Cu8'
_cell_volume 411.94208312
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.27877800 0.00000000 1.0
Al Al3 1 0.22122200 0.00000000 0.50000000 1.0
Al Al4 1 0.50000000 0.15106000 0.50000000 1.0
Al Al5 1 0.34894000 0.00000000 0.00000000 1.0
Al Al6 1 0.65106000 0.00000000 0.00000000 1.0
Al Al7 1 0.50000000 0.84894000 0.50000000 1.0
Al Al8 1 0.50000000 0.72122200 0.00000000 1.0
Al Al9 1 0.77877800 0.00000000 0.50000000 1.0
Al Al10 1 0.00000000 0.77877800 0.50000000 1.0
Al Al11 1 0.72122200 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.65106000 0.00000000 1.0
Al Al13 1 0.84894000 0.50000000 0.50000000 1.0
Al Al14 1 0.15106000 0.50000000 0.50000000 1.0
Al Al15 1 0.00000000 0.34894000 0.00000000 1.0
Al Al16 1 0.00000000 0.22122200 0.50000000 1.0
Al Al17 1 0.27877800 0.50000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu19 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
5.336929639094768,
4.901758604038381,
7.507581661515211
],
[
2.934229846419101,
1.3924081598383347,
6.515240640784978
],
[
3.241097858377669,
4.097880213289574,
5.772238291938736
],
[
0.8383980655863432,
2.1962865505871414,
4.779897271160736
],
[
1.5643017268889912,
4.097880213289574,
3.0223073494867565
],
[
3.967001519953909,
2.1962865505871414,
4.014648370377754
],
[
1.8711697392368105,
1.3924081598383347,
2.27930500080128
],
[
4.273869531912477,
4.901758604038381,
3.2716460215315117
],
[
3.604049689165789,
3.147083381938358,
1.4885115311582455
],
[
1.2013498962376672,
3.1470833819383577,
7.306034110323745
],
[
2.402699792475334,
6.294166763876716,
4.397272820647492
],
[
4.805399585403456,
6.294166763876716,
5.389613841481991
]
] |
[
[
4.805399585856244,
0,
1.9846820416689983
],
[
2.402699792475334,
6.294166763876716,
0.9923410206474927
],
[
0,
0,
6.809863599999999
]
] |
[
60,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.314759 | 0 | 0 | 139 | 139 |
[
"Al",
"Cu",
"Nd"
] |
mp-1185360
|
mp-1185360
|
LiMnIr2
|
# generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16442336
_cell_length_b 4.16442336
_cell_length_c 4.16442336
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnIr2
_chemical_formula_sum 'Li1 Mn1 Ir2'
_cell_volume 51.06809118
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiMnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88938400
_cell_length_b 5.88938400
_cell_length_c 5.88938400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMnIr2
_chemical_formula_sum 'Li4 Mn4 Ir8'
_cell_volume 204.27236420
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4043309479155655,
1.7001187174877765,
4.164423359999999
],
[
0,
0,
0
],
[
3.606496421873348,
2.550178076231665,
6.246635039999999
],
[
1.202165473957783,
0.850059358743889,
2.082211680000001
]
] |
[
[
3.6064964218733486,
0,
2.0822116799999995
],
[
1.2021654739577823,
3.400237434975553,
2.0822116799999995
],
[
0,
0,
4.16442336
]
] |
[
3,
25,
77,
77
] |
[
1,
1,
1
] | -0.193761 | 0 | 0.018075 | 225 | 225 |
[
"Ir",
"Li",
"Mn"
] |
mp-755297
|
mp-755297
|
Li2CoO2
|
# generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001056
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li2 Co1 O2'
_cell_volume 44.11789059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.64253100 1
Li Li1 1 0.66666700 0.33333300 0.35746900 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.33333300 0.66666700 0.23712700 1
O O4 1 0.66666700 0.33333300 0.76287300 1
|
# generated using pymatgen
data_Li2CoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.15302050
_cell_length_b 3.15302050
_cell_length_c 5.12425300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2CoO2
_chemical_formula_sum 'Li2 Co1 O2'
_cell_volume 44.11789518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.64253100 1.0
Li Li1 1 0.66666667 0.33333333 0.35746900 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.33333333 0.66666667 0.23712700 1.0
O O4 1 0.66666667 0.33333333 0.76287300 1.0
|
[
[
1.5765099983663433,
0.9101986656446189,
1.831761595657001
],
[
-3.657278180980242e-16,
1.820397331289238,
3.292491404343001
],
[
0,
0,
0
],
[
1.5765099983663433,
0.9101986656446189,
3.909154258869001
],
[
-3.657278180980242e-16,
1.820397331289238,
1.215098741131001
]
] |
[
[
3.1530199967326866,
0,
8.93177871827547e-16
],
[
-1.5765099983663435,
2.7305959969338565,
1.9306682314854935e-16
],
[
0,
0,
5.124253
]
] |
[
3,
3,
27,
8,
8
] |
[
1,
1,
1
] | -1.742646 | 2.5515 | 0.039063 | 164 | 164 |
[
"Co",
"Li",
"O"
] |
mp-1183051
|
mp-1183051
|
AcLa3
|
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999695
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 316.16606771
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333300 0.66666700 0.75000000 1
Ac Ac1 1 0.66666700 0.33333300 0.25000000 1
La La2 1 0.16348900 0.32697800 0.25000000 1
La La3 1 0.67302200 0.83651100 0.25000000 1
La La4 1 0.16348900 0.83651100 0.25000000 1
La La5 1 0.83651100 0.67302200 0.75000000 1
La La6 1 0.32697800 0.16348900 0.75000000 1
La La7 1 0.83651100 0.16348900 0.75000000 1
|
# generated using pymatgen
data_AcLa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63804165
_cell_length_b 7.63804165
_cell_length_c 6.25778400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcLa3
_chemical_formula_sum 'Ac2 La6'
_cell_volume 316.16605820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.33333333 0.66666667 0.75000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.25000000 1.0
La La2 1 0.16348900 0.32697800 0.25000000 1.0
La La3 1 0.67302200 0.83651100 0.25000000 1.0
La La4 1 0.16348900 0.83651100 0.25000000 1.0
La La5 1 0.83651100 0.67302200 0.75000000 1.0
La La6 1 0.32697800 0.16348900 0.75000000 1.0
La La7 1 0.83651100 0.16348900 0.75000000 1.0
|
[
[
1.5644460000000011,
4.40982553823986,
-2.3474621845705742e-7
],
[
4.693338000000001,
2.2049127691199306,
3.8190207076268914
],
[
4.693338000000002,
5.533301356227844,
-1.9459174325764157
],
[
4.693338000000001,
2.1628739022638883,
-1.1513527275099198e-7
],
[
4.693338000000002,
5.5333013562278435,
1.945916843473036
],
[
1.5644460000000004,
1.0814369511319453,
5.764937905457089
],
[
1.5644460000000011,
4.4518644050959,
3.8190205880159462
],
[
1.5644459999999998,
1.081436951131946,
1.8731036294076377
]
] |
[
[
6.257784,
0,
3.8317875726777604e-16
],
[
2.532498003515072e-15,
6.614738307359789,
-3.819021177119328
],
[
0,
0,
7.638041650000001
]
] |
[
89,
89,
57,
57,
57,
57,
57,
57
] |
[
1,
1,
1
] | 0.053216 | 0 | 0.053216 | 194 | 194 |
[
"Ac",
"La"
] |
mp-30334
|
mp-30334
|
Th2Al7
|
# generated using pymatgen
data_Th2Al7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55318700
_cell_length_b 5.86976500
_cell_length_c 11.49104000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Al7
_chemical_formula_sum 'Th4 Al14'
_cell_volume 374.56082166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.85609400 0.85272700 1
Th Th1 1 0.00000000 0.14390600 0.14727300 1
Th Th2 1 0.00000000 0.35609400 0.64727300 1
Th Th3 1 0.00000000 0.64390600 0.35272700 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.50000000 1
Al Al6 1 0.50000000 0.59722700 0.75174300 1
Al Al7 1 0.50000000 0.40277300 0.24825700 1
Al Al8 1 0.50000000 0.09722700 0.74825700 1
Al Al9 1 0.50000000 0.90277300 0.25174300 1
Al Al10 1 0.76219500 0.85237300 0.59127600 1
Al Al11 1 0.76219500 0.14762700 0.40872400 1
Al Al12 1 0.23780500 0.35237300 0.90872400 1
Al Al13 1 0.23780500 0.64762700 0.09127600 1
Al Al14 1 0.23780500 0.14762700 0.40872400 1
Al Al15 1 0.23780500 0.85237300 0.59127600 1
Al Al16 1 0.76219500 0.64762700 0.09127600 1
Al Al17 1 0.76219500 0.35237300 0.90872400 1
|
# generated using pymatgen
data_Th2Al7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55318700
_cell_length_b 5.86976500
_cell_length_c 11.49104000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Al7
_chemical_formula_sum 'Th4 Al14'
_cell_volume 374.56082166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.85609400 0.85272700 1.0
Th Th1 1 0.00000000 0.14390600 0.14727300 1.0
Th Th2 1 0.00000000 0.35609400 0.64727300 1.0
Th Th3 1 0.00000000 0.64390600 0.35272700 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.50000000 1.0
Al Al6 1 0.50000000 0.59722700 0.75174300 1.0
Al Al7 1 0.50000000 0.40277300 0.24825700 1.0
Al Al8 1 0.50000000 0.09722700 0.74825700 1.0
Al Al9 1 0.50000000 0.90277300 0.25174300 1.0
Al Al10 1 0.76219500 0.85237300 0.59127600 1.0
Al Al11 1 0.76219500 0.14762700 0.40872400 1.0
Al Al12 1 0.23780500 0.35237300 0.90872400 1.0
Al Al13 1 0.23780500 0.64762700 0.09127600 1.0
Al Al14 1 0.23780500 0.14762700 0.40872400 1.0
Al Al15 1 0.23780500 0.85237300 0.59127600 1.0
Al Al16 1 0.76219500 0.64762700 0.09127600 1.0
Al Al17 1 0.76219500 0.35237300 0.90872400 1.0
|
[
[
-3.076968311609979e-16,
5.02507059791,
9.79872006608
],
[
-5.172261478886029e-17,
0.84469440209,
1.69231993392
],
[
-1.2798710818606882e-16,
2.09018809791,
7.43783993392
],
[
-2.314323377637894e-16,
3.77957690209,
4.0532000660800005
],
[
2.7765935,
0,
1.7001731711541733e-16
],
[
2.7765935,
2.9348825,
5.74552
],
[
2.7765935,
3.5055821416549997,
8.63830888272
],
[
2.7765935,
2.364182858345,
2.8527311172800003
],
[
2.7765935,
0.570699641655,
8.59825111728
],
[
2.7765934999999997,
5.2990653583450005,
2.8927888827200006
],
[
4.232611365465,
5.0032292023450005,
6.794376167040001
],
[
4.232611365465,
0.8665357976550001,
4.69666383296
],
[
1.3205756345349997,
2.068346702345,
10.44218383296
],
[
1.3205756345349997,
3.8014182976549997,
1.0488561670400003
],
[
1.320575634535,
0.8665357976550001,
4.69666383296
],
[
1.3205756345349997,
5.0032292023450005,
6.79437616704
],
[
4.232611365465,
3.8014182976549997,
1.0488561670400005
],
[
4.232611365465,
2.068346702345,
10.44218383296
]
] |
[
[
5.553187,
0,
3.4003463423083466e-16
],
[
-3.594194459498582e-16,
5.869765,
3.594194459498582e-16
],
[
0,
0,
11.49104
]
] |
[
90,
90,
90,
90,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.339118 | 0 | 0.018139 | 55 | 55 |
[
"Al",
"Th"
] |
mp-756017
|
mp-756017
|
Mn6OF11
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91077504
_cell_length_b 4.91077504
_cell_length_c 9.97718600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.40454346
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn6 O1 F11'
_cell_volume 240.53464891
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.01119800 0.01119800 0.65631000 1
Mn Mn1 1 0.01119800 0.01119800 0.34369000 1
Mn Mn2 1 0.99980100 0.99980100 0.00000000 1
Mn Mn3 1 0.50407500 0.50407500 0.83138600 1
Mn Mn4 1 0.47728900 0.47728900 0.50000000 1
Mn Mn5 1 0.50407500 0.50407500 0.16861400 1
O O6 1 0.20163100 0.20163100 0.50000000 1
F F7 1 0.19685000 0.19685000 0.16733500 1
F F8 1 0.19685000 0.19685000 0.83266500 1
F F9 1 0.68957500 0.30214000 0.66283800 1
F F10 1 0.68957500 0.30214000 0.33716200 1
F F11 1 0.69798300 0.30879400 0.00000000 1
F F12 1 0.30214000 0.68957500 0.66283800 1
F F13 1 0.30214000 0.68957500 0.33716200 1
F F14 1 0.30879400 0.69798300 0.00000000 1
F F15 1 0.78251100 0.78251100 0.50000000 1
F F16 1 0.81215700 0.81215700 0.17477000 1
F F17 1 0.81215700 0.81215700 0.82523000 1
|
# generated using pymatgen
data_Mn6OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85924199
_cell_length_b 7.02948399
_cell_length_c 9.97718600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6OF11
_chemical_formula_sum 'Mn12 O2 F22'
_cell_volume 481.06929709
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.01119800 0.00000000 0.65631000 1.0
Mn Mn1 1 0.01119800 0.00000000 0.34369000 1.0
Mn Mn2 1 0.99980100 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50407500 0.00000000 0.83138600 1.0
Mn Mn4 1 0.47728900 0.00000000 0.50000000 1.0
Mn Mn5 1 0.50407500 0.00000000 0.16861400 1.0
Mn Mn6 1 0.51119800 0.50000000 0.65631000 1.0
Mn Mn7 1 0.51119800 0.50000000 0.34369000 1.0
Mn Mn8 1 0.49980100 0.50000000 0.00000000 1.0
Mn Mn9 1 0.00407500 0.50000000 0.83138600 1.0
Mn Mn10 1 0.97728900 0.50000000 0.50000000 1.0
Mn Mn11 1 0.00407500 0.50000000 0.16861400 1.0
O O12 1 0.20163100 0.00000000 0.50000000 1.0
O O13 1 0.70163100 0.50000000 0.50000000 1.0
F F14 1 0.19685000 0.00000000 0.16733500 1.0
F F15 1 0.19685000 0.00000000 0.83266500 1.0
F F16 1 0.49585750 0.19371750 0.66283800 1.0
F F17 1 0.49585750 0.19371750 0.33716200 1.0
F F18 1 0.50338850 0.19459450 0.00000000 1.0
F F19 1 0.49585750 0.80628250 0.66283800 1.0
F F20 1 0.49585750 0.80628250 0.33716200 1.0
F F21 1 0.50338850 0.80540550 0.00000000 1.0
F F22 1 0.78251100 0.00000000 0.50000000 1.0
F F23 1 0.81215700 0.00000000 0.17477000 1.0
F F24 1 0.81215700 0.00000000 0.82523000 1.0
F F25 1 0.69685000 0.50000000 0.16733500 1.0
F F26 1 0.69685000 0.50000000 0.83266500 1.0
F F27 1 0.99585750 0.69371750 0.66283800 1.0
F F28 1 0.99585750 0.69371750 0.33716200 1.0
F F29 1 0.00338850 0.69459450 0.00000000 1.0
F F30 1 0.99585750 0.30628250 0.66283800 1.0
F F31 1 0.99585750 0.30628250 0.33716200 1.0
F F32 1 0.00338850 0.30540550 0.00000000 1.0
F F33 1 0.28251100 0.50000000 0.50000000 1.0
F F34 1 0.31215700 0.50000000 0.17477000 1.0
F F35 1 0.31215700 0.50000000 0.82523000 1.0
|
[
[
0.05364295305886644,
0.054974336850752384,
3.4290590563400016
],
[
0.05364295305886644,
0.054974336850752384,
6.548126943659999
],
[
4.7894515191291065,
4.9083226431254765,
9.977186
],
[
2.414723304442588,
2.474655192716825,
1.6822932402040018
],
[
2.2864075212103327,
2.3431546937987817,
4.988593
],
[
2.414723304442588,
2.474655192716825,
8.294892759796
],
[
0.965894112181845,
0.9898669863863239,
4.988593
],
[
0.942991186786735,
0.9663956250286306,
8.30765358069
],
[
0.942991186786735,
0.9663956250286306,
1.6695324193100012
],
[
1.4007372690169848,
3.385330267356455,
3.363927986132001
],
[
1.4007372690169848,
3.385330267356455,
6.613258013868
],
[
1.4324014932366669,
3.4266076583406595,
9.977186
],
[
3.349979036820999,
1.4832957792540031,
3.363927986132001
],
[
3.349979036820999,
1.4832957792540031,
6.613258013868
],
[
3.390467889844811,
1.51596225875078,
9.977186
],
[
3.748544458032385,
3.8415809344007057,
4.988593000000001
],
[
3.8905607990203426,
3.987122030156859,
8.23347320278
],
[
3.8905607990203426,
3.987122030156859,
1.7437127972200002
]
] |
[
[
4.91077504,
0,
3.0069824670343577e-16
],
[
-0.12037023031376573,
4.909299593744632,
3.0069824670343577e-16
],
[
0,
0,
9.977186
]
] |
[
25,
25,
25,
25,
25,
25,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.837734 | 0 | 0.033716 | 38 | 38 |
[
"F",
"Mn",
"O"
] |
mp-1245451
|
mp-1245451
|
Nb2ZnN4
|
# generated using pymatgen
data_Nb2ZnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23499564
_cell_length_b 6.23499564
_cell_length_c 6.23499564
_cell_angle_alpha 90.07674534
_cell_angle_beta 119.95570095
_cell_angle_gamma 119.95570095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2ZnN4
_chemical_formula_sum 'Nb4 Zn2 N8'
_cell_volume 171.50774615
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.75000200 0.50000000 0.25000200 1
Nb Nb1 1 0.24999800 0.00000000 0.24999800 1
Nb Nb2 1 0.24999800 0.99999800 0.75000000 1
Nb Nb3 1 0.75000200 0.00000200 0.25000000 1
Zn Zn4 1 0.50000000 0.62500000 0.62500000 1
Zn Zn5 1 0.00000000 0.37500000 0.87500000 1
N N6 1 0.72958400 0.23947600 0.00989400 1
N N7 1 0.27041600 0.78031000 0.00989300 1
N N8 1 0.22958300 0.75989300 0.48947600 1
N N9 1 0.77041700 0.75989400 0.03031000 1
N N10 1 0.77041700 0.76052400 0.49010700 1
N N11 1 0.22958300 0.21969000 0.49010600 1
N N12 1 0.72958400 0.24010700 0.46969000 1
N N13 1 0.27041600 0.24010600 0.01052400 1
|
# generated using pymatgen
data_Nb2ZnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81958189
_cell_length_b 8.81958189
_cell_length_c 8.81958189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2ZnN4
_chemical_formula_sum 'Nb16 Zn8 N32'
_cell_volume 686.03139534
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.37500000 0.87500000 0.62500000 1.0
Nb Nb1 1 0.12500000 0.87500000 0.87500000 1.0
Nb Nb2 1 0.12500000 0.62500000 0.62500000 1.0
Nb Nb3 1 0.37500000 0.62500000 0.87500000 1.0
Nb Nb4 1 0.37500000 0.37500000 0.12500000 1.0
Nb Nb5 1 0.12500000 0.37500000 0.37500000 1.0
Nb Nb6 1 0.12500000 0.12500000 0.12500000 1.0
Nb Nb7 1 0.37500000 0.12500000 0.37500000 1.0
Nb Nb8 1 0.87500000 0.87500000 0.12500000 1.0
Nb Nb9 1 0.62500000 0.87500000 0.37500000 1.0
Nb Nb10 1 0.62500000 0.62500000 0.12500000 1.0
Nb Nb11 1 0.87500000 0.62500000 0.37500000 1.0
Nb Nb12 1 0.87500000 0.37500000 0.62500000 1.0
Nb Nb13 1 0.62500000 0.37500000 0.87500000 1.0
Nb Nb14 1 0.62500000 0.12500000 0.62500000 1.0
Nb Nb15 1 0.87500000 0.12500000 0.87500000 1.0
Zn Zn16 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn17 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn18 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn19 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn20 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn21 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn22 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn23 1 0.50000000 0.00000000 0.00000000 1.0
N N24 1 0.36489667 0.63510333 0.63510333 1.0
N N25 1 0.13510333 0.13510333 0.36489667 1.0
N N26 1 0.11489667 0.38510333 0.61489667 1.0
N N27 1 0.38510333 0.88510333 0.38510333 1.0
N N28 1 0.38510333 0.11489667 0.61489667 1.0
N N29 1 0.11489667 0.11489667 0.88510333 1.0
N N30 1 0.36489667 0.86489667 0.86489667 1.0
N N31 1 0.13510333 0.86489667 0.63510333 1.0
N N32 1 0.36489667 0.13510333 0.13510333 1.0
N N33 1 0.13510333 0.63510333 0.86489667 1.0
N N34 1 0.11489667 0.88510333 0.11489667 1.0
N N35 1 0.38510333 0.38510333 0.88510333 1.0
N N36 1 0.38510333 0.61489667 0.11489667 1.0
N N37 1 0.11489667 0.61489667 0.38510333 1.0
N N38 1 0.36489667 0.36489667 0.36489667 1.0
N N39 1 0.13510333 0.36489667 0.13510333 1.0
N N40 1 0.86489667 0.63510333 0.13510333 1.0
N N41 1 0.63510333 0.13510333 0.86489667 1.0
N N42 1 0.61489667 0.38510333 0.11489667 1.0
N N43 1 0.88510333 0.88510333 0.88510333 1.0
N N44 1 0.88510333 0.11489667 0.11489667 1.0
N N45 1 0.61489667 0.11489667 0.38510333 1.0
N N46 1 0.86489667 0.86489667 0.36489667 1.0
N N47 1 0.63510333 0.86489667 0.13510333 1.0
N N48 1 0.86489667 0.13510333 0.63510333 1.0
N N49 1 0.63510333 0.63510333 0.36489667 1.0
N N50 1 0.61489667 0.88510333 0.61489667 1.0
N N51 1 0.88510333 0.38510333 0.38510333 1.0
N N52 1 0.88510333 0.61489667 0.61489667 1.0
N N53 1 0.61489667 0.61489667 0.88510333 1.0
N N54 1 0.86489667 0.36489667 0.86489667 1.0
N N55 1 0.63510333 0.36489667 0.63510333 1.0
|
[
[
3.152017399542822,
1.2730064171164643,
0.7804121511275507
],
[
0.45097351346364367,
1.2729860491767342,
-0.7804121514459609
],
[
0.4509663171339325,
1.2729962331465985,
2.337073181859724
],
[
1.3529421679885236,
3.8189886994397977,
0.7762488789677983
],
[
-0.4473575783517791,
4.455486816013097,
3.891652576273212
],
[
3.1532203060354633,
3.1824905828664978,
-2.339167305031927
],
[
2.1777768952094836,
2.495622551340055,
2.2117409036193005
],
[
-0.30267512025080257,
2.495612367370189,
0.7783745416089156
],
[
-0.4497978472840228,
2.391654402986504,
3.8958754749439786
],
[
4.12398564829157,
0.053582957445607406,
2.2159197924854626
],
[
4.126252492150704,
0.05037500693807802,
-0.6509072363434614
],
[
1.2046275589035451,
0.05037500693807737,
3.895787430478426
],
[
2.180047337233474,
2.492409508847593,
-0.6550798818624656
],
[
1.35174668777191,
0.15433806330669378,
0.7782802537962047
]
] |
[
[
5.4020733408904755,
0,
-3.1133220614643435
],
[
-3.5981648557680193,
5.091984932586397,
-0.008351517708134084
],
[
0,
0,
6.23499564
]
] |
[
41,
41,
41,
41,
30,
30,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.765788 | 0.0018 | 0.051971 | 227 | 227 |
[
"N",
"Nb",
"Zn"
] |
mp-1040425
|
mp-1040425
|
C
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803028
_cell_length_b 2.46803028
_cell_length_c 19.99829300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000749
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 105.49320653
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333300 0.66666700 0.00000000 1
C C1 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46803028
_cell_length_b 2.46803028
_cell_length_c 19.99829300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 105.49321454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C0 1 0.33333333 0.66666667 0.00000000 1.0
C C1 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
1.2340150002955261,
0.71245900014921,
19.998293
],
[
7.377824277873665e-16,
1.42491800029842,
19.998293
]
] |
[
[
2.468030000591052,
0,
6.991359984455385e-16
],
[
-1.2340150002955257,
2.1373770004476307,
1.5112326913003727e-16
],
[
0,
0,
19.998293
]
] |
[
6,
6
] |
[
1,
1,
1
] | 0.007596 | 0.0001 | 0.007596 | 191 | 191 |
[
"C"
] |
mp-6504
|
mp-6504
|
BaMg(CO3)2
|
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36716362
_cell_length_b 6.36716362
_cell_length_c 6.36716285
_cell_angle_alpha 47.12997841
_cell_angle_beta 47.12997841
_cell_angle_gamma 47.12997745
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba1 Mg1 C2 O6'
_cell_volume 126.77913208
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.76000300 0.76000300 0.76000300 1
C C3 1 0.23999700 0.23999700 0.23999700 1
O O4 1 0.61081900 0.05157200 0.61081900 1
O O5 1 0.05157200 0.61081900 0.61081900 1
O O6 1 0.38918100 0.38918100 0.94842800 1
O O7 1 0.38918100 0.94842800 0.38918100 1
O O8 1 0.94842800 0.38918100 0.38918100 1
O O9 1 0.61081900 0.61081900 0.05157200 1
|
# generated using pymatgen
data_BaMg(CO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09104389
_cell_length_b 5.09104389
_cell_length_c 16.94434245
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg(CO3)2
_chemical_formula_sum 'Ba3 Mg3 C6 O18'
_cell_volume 380.33740072
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.33333333 1.0
Ba Ba2 1 0.33333333 0.66666667 0.66666667 1.0
Mg Mg3 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg4 1 1.00000000 1.00000000 0.50000000 1.0
Mg Mg5 1 0.66666667 0.33333333 0.83333333 1.0
C C6 1 0.66666667 0.33333333 0.09333633 1.0
C C7 1 0.00000000 0.00000000 0.23999700 1.0
C C8 1 0.33333333 0.66666667 0.42666967 1.0
C C9 1 0.66666667 0.33333333 0.57333033 1.0
C C10 1 0.00000000 0.00000000 0.76000300 1.0
C C11 1 0.33333333 0.66666667 0.90666367 1.0
O O12 1 0.51974900 0.48025100 0.09107000 1.0
O O13 1 0.96050200 0.48025100 0.09107000 1.0
O O14 1 0.14691767 0.29383533 0.24226333 1.0
O O15 1 0.14691767 0.85308233 0.24226333 1.0
O O16 1 0.70616467 0.85308233 0.24226333 1.0
O O17 1 0.51974900 0.03949800 0.09107000 1.0
O O18 1 0.18641567 0.81358433 0.42440333 1.0
O O19 1 0.62716867 0.81358433 0.42440333 1.0
O O20 1 0.81358433 0.62716867 0.57559667 1.0
O O21 1 0.81358433 0.18641567 0.57559667 1.0
O O22 1 0.37283133 0.18641567 0.57559667 1.0
O O23 1 0.18641567 0.37283133 0.42440333 1.0
O O24 1 0.85308233 0.14691767 0.75773667 1.0
O O25 1 0.29383533 0.14691767 0.75773667 1.0
O O26 1 0.48025100 0.96050200 0.90893000 1.0
O O27 1 0.48025100 0.51974900 0.90893000 1.0
O O28 1 0.03949800 0.51974900 0.90893000 1.0
O O29 1 0.85308233 0.70616467 0.75773667 1.0
|
[
[
0,
0,
0
],
[
3.2779310298633444,
2.1334462239029666,
5.218924138539727
],
[
4.982474832978463,
3.2428510610098535,
7.678033084171016
],
[
1.573387226748226,
1.0240413867960807,
2.7598151929084374
],
[
1.3947258957549895,
2.606298978076372,
5.975782983115792
],
[
2.9478181298494315,
0.22005217731824772,
5.975782983115792
],
[
2.5514169522664925,
1.660593469729561,
3.323805987444709
],
[
5.161136163971699,
1.6605934697295608,
4.46206529396366
],
[
3.6080439298772573,
4.046840270487686,
4.46206529396366
],
[
4.004445107460196,
2.606298978076372,
7.114042289634746
]
] |
[
[
4.666487637314472,
0,
2.0353427135397273
],
[
1.8893744224122162,
4.266892447805933,
2.0353427135397273
],
[
0,
0,
6.36716285
]
] |
[
56,
12,
6,
6,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.561117 | 4.132 | 0.005148 | 166 | 166 |
[
"Ba",
"Mg",
"C",
"O"
] |
mp-1274955
|
mp-1274955
|
Li5Mn4O8
|
# generated using pymatgen
data_Li5Mn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78325868
_cell_length_b 5.82931844
_cell_length_c 6.33912604
_cell_angle_alpha 64.17277614
_cell_angle_beta 63.31120794
_cell_angle_gamma 91.45436019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn4O8
_chemical_formula_sum 'Li5 Mn4 O8'
_cell_volume 165.24635462
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00027100 0.50017000 0.99963400 1
Li Li1 1 0.92228300 0.81578000 0.16839000 1
Li Li2 1 0.07756400 0.18370100 0.83182900 1
Li Li3 1 0.49985300 0.49996900 0.50012600 1
Li Li4 1 0.00019000 0.49996700 0.50004100 1
Mn Mn5 1 0.50009900 0.00038800 0.99977500 1
Mn Mn6 1 0.99966400 0.99989600 0.50004200 1
Mn Mn7 1 0.50027200 0.49986000 0.99977600 1
Mn Mn8 1 0.50027000 0.00027600 0.50014500 1
O O9 1 0.74506100 0.23768200 0.49827700 1
O O10 1 0.25447800 0.76223900 0.50222300 1
O O11 1 0.72478400 0.74985300 0.52426500 1
O O12 1 0.27493200 0.24999100 0.47581500 1
O O13 1 0.25894400 0.75402400 0.00482400 1
O O14 1 0.75073100 0.77806600 0.98586100 1
O O15 1 0.24923500 0.22203900 0.01397500 1
O O16 1 0.74136900 0.24609900 0.99500000 1
|
# generated using pymatgen
data_Li5Mn4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78325868
_cell_length_b 5.82931844
_cell_length_c 6.33912604
_cell_angle_alpha 115.82722386
_cell_angle_beta 116.68879206
_cell_angle_gamma 91.45436019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn4O8
_chemical_formula_sum 'Li5 Mn4 O8'
_cell_volume 165.24635482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.07771700 0.18422000 0.16839000 1.0
Li Li2 1 0.92228300 0.81578000 0.83161000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Li Li4 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.50000000 0.00000000 0.50000000 1.0
O O9 1 0.25493900 0.76231800 0.49827700 1.0
O O10 1 0.74506100 0.23768200 0.50172300 1.0
O O11 1 0.27521600 0.25014700 0.52426500 1.0
O O12 1 0.72478400 0.74985300 0.47573500 1.0
O O13 1 0.74105600 0.24597600 0.00482400 1.0
O O14 1 0.24926900 0.22193400 0.98586100 1.0
O O15 1 0.75073100 0.77806600 0.01413900 1.0
O O16 1 0.25894400 0.75402400 0.99517600 1.0
|
[
[
4.444823549084871,
2.5216072547794735,
2.4706272606912534
],
[
0.13587980236394703,
0.92937696511909,
0.39773016377858533
],
[
3.589013488246392,
4.118171139125762,
0.8039573233864735
],
[
1.8631404815024855,
2.5226212856663963,
0.6013455114385772
],
[
4.444949306951332,
2.5226313755259677,
-0.6970816715064235
],
[
1.141346280288572,
5.042972352929234,
2.500589542747091
],
[
0.0015861531338351989,
0.000524672697711317,
3.1686923797034807
],
[
1.8608182582950499,
2.5231711830130363,
3.7695013813124976
],
[
1.1403011726169985,
5.043537385065231,
-0.666468259698516
],
[
0.21784005772441453,
3.8458407843646416,
0.5604539756179134
],
[
3.509279293659277,
1.1994875507745082,
0.6433321920317676
],
[
1.0612945480924918,
1.261974051100016,
1.973231759238087
],
[
2.664799171901183,
3.7837427436326316,
-0.7718438127094933
],
[
3.474354874895429,
1.2409316489639193,
-2.519005014232269
],
[
0.9679139819819309,
1.1196414470564544,
5.03839433120842
],
[
2.7572643900010902,
3.924758621002129,
-3.837240918060832
],
[
0.2490564718747767,
3.8033776103585217,
3.721029409057734
]
] |
[
[
5.167106049394167,
0,
-2.5975172827354887
],
[
-1.4422547957703808,
5.04492978568608,
-2.5395940692360197
],
[
0,
0,
6.33912604
]
] |
[
3,
3,
3,
3,
3,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.059009 | 0 | 0.063168 | 2 | 2 |
[
"Li",
"Mn",
"O"
] |
mp-644332
|
mp-644332
|
KMnF3
|
# generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54043400
_cell_length_b 6.01211000
_cell_length_c 6.04495373
_cell_angle_alpha 89.97188741
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 310.38432996
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.99567700 0.50413200 1
K K1 1 0.75000000 0.00432300 0.49586800 1
K K2 1 0.25000000 0.49698200 0.00784000 1
K K3 1 0.75000000 0.50301800 0.99216000 1
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1
F F8 1 0.25000000 0.00313900 0.98890100 1
F F9 1 0.75000000 0.99686100 0.01109900 1
F F10 1 0.25000000 0.49878700 0.50269300 1
F F11 1 0.75000000 0.50121300 0.49730700 1
F F12 1 0.00650700 0.73565400 0.23617900 1
F F13 1 0.99349300 0.26434600 0.76382100 1
F F14 1 0.50650700 0.26434600 0.76382100 1
F F15 1 0.49349300 0.73565400 0.23617900 1
F F16 1 0.00270600 0.23518000 0.26421800 1
F F17 1 0.99729400 0.76482000 0.73578200 1
F F18 1 0.50270600 0.76482000 0.73578200 1
F F19 1 0.49729400 0.23518000 0.26421800 1
|
# generated using pymatgen
data_KMnF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01211000
_cell_length_b 8.54043400
_cell_length_c 6.04495373
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.02811259
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMnF3
_chemical_formula_sum 'K4 Mn4 F12'
_cell_volume 310.38433008
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00432300 0.75000000 0.50413200 1.0
K K1 1 0.99567700 0.25000000 0.49586800 1.0
K K2 1 0.50301800 0.75000000 0.00784000 1.0
K K3 1 0.49698200 0.25000000 0.99216000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.99686100 0.75000000 0.98890100 1.0
F F9 1 0.00313900 0.25000000 0.01109900 1.0
F F10 1 0.50121300 0.75000000 0.50269300 1.0
F F11 1 0.49878700 0.25000000 0.49730700 1.0
F F12 1 0.26434600 0.99349300 0.23617900 1.0
F F13 1 0.73565400 0.00650700 0.76382100 1.0
F F14 1 0.73565400 0.49349300 0.76382100 1.0
F F15 1 0.26434600 0.50650700 0.23617900 1.0
F F16 1 0.76482000 0.99729400 0.26421800 1.0
F F17 1 0.23518000 0.00270600 0.73578200 1.0
F F18 1 0.23518000 0.49729400 0.73578200 1.0
F F19 1 0.76482000 0.50270600 0.26421800 1.0
|
[
[
5.987614904130929,
3.047454246983333,
2.1351085000000003
],
[
0.02746109616448668,
2.997498755371869,
6.4053255
],
[
2.987933705462316,
0.04739243153846477,
2.1351085
],
[
3.0271422948330984,
5.997560570816736,
6.4053255
],
[
0,
0,
0
],
[
1.4020430313299431e-36,
2.857479227082886e-33,
4.270217
],
[
3.0075380001477074,
3.0224765011776005,
3.6914111260150364e-16
],
[
3.0075380001477074,
3.0224765011776014,
4.270217
],
[
0.021805093948135863,
5.977860068982061,
2.1351085000000003
],
[
5.99327090634728,
0.06709293337314037,
6.4053255
],
[
3.000253298156503,
3.0387555596129427,
2.1351085000000003
],
[
3.014822702138912,
3.0061974427422578,
6.4053255
],
[
4.423533276923771,
1.427690955143249,
0.05557260403800036
],
[
1.5915427233716442,
4.617262047211953,
8.484861395962
],
[
1.5915427233716442,
4.617262047211952,
4.325789604038
],
[
4.423533276923771,
1.427690955143249,
4.214644395962001
],
[
1.4147117004660537,
1.5971853923762864,
0.023110414404000183
],
[
4.600364299829361,
4.447767609978915,
8.517323585596
],
[
4.600364299829361,
4.447767609978915,
4.293327414404001
],
[
1.4147117004660537,
1.5971853923762864,
4.247106585596
]
] |
[
[
6.01211,
0,
3.6813556338108965e-16
],
[
0.0029660002954146713,
6.044953002355201,
3.7014666182191767e-16
],
[
0,
0,
8.540434
]
] |
[
19,
19,
19,
19,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.019687 | 2.6922 | 0.001661 | 11 | 11 |
[
"F",
"K",
"Mn"
] |
mp-568934
|
mp-568934
|
Ti4AlN3
|
# generated using pymatgen
data_Ti4AlN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99490268
_cell_length_b 2.99490268
_cell_length_c 23.49606900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001504
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4AlN3
_chemical_formula_sum 'Ti8 Al2 N6'
_cell_volume 182.51190743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333300 0.66666700 0.44602200 1
Ti Ti1 1 0.66666700 0.33333300 0.55397800 1
Ti Ti2 1 0.00000000 0.00000000 0.65446200 1
Ti Ti3 1 0.00000000 0.00000000 0.15446200 1
Ti Ti4 1 0.00000000 0.00000000 0.84553800 1
Ti Ti5 1 0.66666700 0.33333300 0.94602200 1
Ti Ti6 1 0.00000000 0.00000000 0.34553800 1
Ti Ti7 1 0.33333300 0.66666700 0.05397800 1
Al Al8 1 0.66666700 0.33333300 0.75000000 1
Al Al9 1 0.33333300 0.66666700 0.25000000 1
N N10 1 0.66666700 0.33333300 0.10566600 1
N N11 1 0.33333300 0.66666700 0.60566600 1
N N12 1 0.00000000 0.00000000 0.50000000 1
N N13 1 0.66666700 0.33333300 0.39433400 1
N N14 1 0.33333300 0.66666700 0.89433400 1
N N15 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti4AlN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.99490268
_cell_length_b 2.99490268
_cell_length_c 23.49606900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4AlN3
_chemical_formula_sum 'Ti8 Al2 N6'
_cell_volume 182.51193499
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.44602200 1.0
Ti Ti1 1 0.66666667 0.33333333 0.55397800 1.0
Ti Ti2 1 0.00000000 0.00000000 0.65446200 1.0
Ti Ti3 1 0.00000000 0.00000000 0.15446200 1.0
Ti Ti4 1 0.00000000 0.00000000 0.84553800 1.0
Ti Ti5 1 0.66666667 0.33333333 0.94602200 1.0
Ti Ti6 1 0.00000000 0.00000000 0.34553800 1.0
Ti Ti7 1 0.33333333 0.66666667 0.05397800 1.0
Al Al8 1 0.66666667 0.33333333 0.75000000 1.0
Al Al9 1 0.33333333 0.66666667 0.25000000 1.0
N N10 1 0.66666667 0.33333333 0.10566600 1.0
N N11 1 0.33333333 0.66666667 0.60566600 1.0
N N12 1 0.00000000 0.00000000 0.50000000 1.0
N N13 1 0.66666667 0.33333333 0.39433400 1.0
N N14 1 0.33333333 0.66666667 0.89433400 1.0
N N15 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.4974509995850926,
0.8645539997602354,
13.016305312482002
],
[
2.5924070300923054e-16,
1.7291079995204712,
10.479763687518
],
[
0,
0,
8.118784690122
],
[
0,
0,
19.866819190121998
],
[
0,
0,
3.6292498098779995
],
[
2.5924070300923054e-16,
1.7291079995204712,
1.268270812481997
],
[
0,
0,
15.377284309877997
],
[
1.4974509995850926,
0.8645539997602354,
22.227798187518
],
[
2.5924070300923054e-16,
1.7291079995204712,
5.874017249999998
],
[
1.4974509995850926,
0.8645539997602354,
17.62205175
],
[
2.5924070300923054e-16,
1.7291079995204712,
21.013333373046
],
[
1.4974509995850926,
0.8645539997602354,
9.265298873045996
],
[
0,
0,
11.7480345
],
[
2.5924070300923054e-16,
1.7291079995204712,
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],
[
1.4974509995850926,
0.8645539997602354,
2.482735626953999
],
[
0,
0,
0
]
] |
[
[
2.9949019991701844,
0,
8.4838668854711885e-16
],
[
-1.4974509995850918,
2.5936619992807066,
1.833848990409915e-16
],
[
0,
0,
23.496069
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
13,
13,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.601892 | 0 | 0 | 194 | 194 |
[
"Al",
"N",
"Ti"
] |
mp-5925
|
mp-5925
|
Nd2MgNi2
|
# generated using pymatgen
data_Nd2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50670900
_cell_length_b 7.50670900
_cell_length_c 3.86877000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgNi2
_chemical_formula_sum 'Nd4 Mg2 Ni4'
_cell_volume 218.00782030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.32560300 0.82560300 0.50000000 1
Nd Nd1 1 0.82560300 0.67439700 0.50000000 1
Nd Nd2 1 0.17439700 0.32560300 0.50000000 1
Nd Nd3 1 0.67439700 0.17439700 0.50000000 1
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.11927200 0.61927200 0.00000000 1
Ni Ni7 1 0.61927200 0.88072800 0.00000000 1
Ni Ni8 1 0.88072800 0.38072800 0.00000000 1
Ni Ni9 1 0.38072800 0.11927200 0.00000000 1
|
# generated using pymatgen
data_Nd2MgNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50670900
_cell_length_b 7.50670900
_cell_length_c 3.86877000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2MgNi2
_chemical_formula_sum 'Nd4 Mg2 Ni4'
_cell_volume 218.00782030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.82560300 0.32560300 0.50000000 1.0
Nd Nd1 1 0.67439700 0.82560300 0.50000000 1.0
Nd Nd2 1 0.32560300 0.17439700 0.50000000 1.0
Nd Nd3 1 0.17439700 0.67439700 0.50000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.61927200 0.11927200 0.00000000 1.0
Ni Ni7 1 0.88072800 0.61927200 0.00000000 1.0
Ni Ni8 1 0.38072800 0.88072800 0.00000000 1.0
Ni Ni9 1 0.11927200 0.38072800 0.00000000 1.0
|
[
[
1.9343849999999998,
2.444206970527,
6.197561470527001
],
[
1.9343849999999996,
6.197561470527001,
5.062502029473001
],
[
1.934385,
1.3091475294730002,
2.4442069705270004
],
[
1.9343849999999998,
5.062502029473001,
1.3091475294730006
],
[
-2.2982667872451574e-16,
3.7533545,
3.7533545000000004
],
[
0,
0,
0
],
[
-5.482377524966088e-17,
0.895340195848,
4.648694695848001
],
[
3.8687699999999996,
4.648694695848001,
6.611368804152001
],
[
-4.048295821993706e-16,
6.611368804152001,
2.8580143041520003
],
[
-1.7500290347485486e-16,
2.858014304152,
0.8953401958480002
]
] |
[
[
3.86877,
0,
2.3689383985686527e-16
],
[
-4.596533574490315e-16,
7.506709,
4.596533574490315e-16
],
[
0,
0,
7.506709
]
] |
[
60,
60,
60,
60,
12,
12,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.29975 | 0 | 0 | 127 | 127 |
[
"Mg",
"Nd",
"Ni"
] |
mp-1246657
|
mp-1246657
|
Sr4MnN4
|
# generated using pymatgen
data_Sr4MnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19700519
_cell_length_b 6.79585243
_cell_length_c 9.02116243
_cell_angle_alpha 74.61992203
_cell_angle_beta 95.73309393
_cell_angle_gamma 84.45631151
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4MnN4
_chemical_formula_sum 'Sr8 Mn2 N8'
_cell_volume 361.46578486
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.76192800 0.52559500 0.10488800 1
Sr Sr1 1 0.23807200 0.47440500 0.89511200 1
Sr Sr2 1 0.75578300 0.11727000 0.90768600 1
Sr Sr3 1 0.24421700 0.88273000 0.09231400 1
Sr Sr4 1 0.76704900 0.41989900 0.55742200 1
Sr Sr5 1 0.23295100 0.58010100 0.44257800 1
Sr Sr6 1 0.27261100 0.97137600 0.63012900 1
Sr Sr7 1 0.72738900 0.02862400 0.36987100 1
Mn Mn8 1 0.79840000 0.77527000 0.73706600 1
Mn Mn9 1 0.20160000 0.22473000 0.26293400 1
N N10 1 0.97688300 0.69424700 0.61512900 1
N N11 1 0.02311700 0.30575300 0.38487100 1
N N12 1 0.96256000 0.77547500 0.91092200 1
N N13 1 0.03744000 0.22452500 0.08907800 1
N N14 1 0.59411200 0.60685300 0.77829100 1
N N15 1 0.40588800 0.39314700 0.22170900 1
N N16 1 0.31715600 0.96578200 0.34935800 1
N N17 1 0.68284400 0.03421800 0.65064200 1
|
# generated using pymatgen
data_Sr4MnN4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19700519
_cell_length_b 6.79585243
_cell_length_c 9.02116243
_cell_angle_alpha 105.38007797
_cell_angle_beta 95.73309393
_cell_angle_gamma 95.54368849
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4MnN4
_chemical_formula_sum 'Sr8 Mn2 N8'
_cell_volume 361.46578470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.23807200 0.52559500 0.89511200 1.0
Sr Sr1 1 0.76192800 0.47440500 0.10488800 1.0
Sr Sr2 1 0.24421700 0.11727000 0.09231400 1.0
Sr Sr3 1 0.75578300 0.88273000 0.90768600 1.0
Sr Sr4 1 0.23295100 0.41989900 0.44257800 1.0
Sr Sr5 1 0.76704900 0.58010100 0.55742200 1.0
Sr Sr6 1 0.72738900 0.97137600 0.36987100 1.0
Sr Sr7 1 0.27261100 0.02862400 0.63012900 1.0
Mn Mn8 1 0.20160000 0.77527000 0.26293400 1.0
Mn Mn9 1 0.79840000 0.22473000 0.73706600 1.0
N N10 1 0.02311700 0.69424700 0.38487100 1.0
N N11 1 0.97688300 0.30575300 0.61512900 1.0
N N12 1 0.03744000 0.77547500 0.08907800 1.0
N N13 1 0.96256000 0.22452500 0.91092200 1.0
N N14 1 0.40588800 0.60685300 0.22170900 1.0
N N15 1 0.59411200 0.39314700 0.77829100 1.0
N N16 1 0.68284400 0.96578200 0.65064200 1.0
N N17 1 0.31715600 0.03421800 0.34935800 1.0
|
[
[
1.0260509675681053,
3.415480681479075,
6.980239625823988
],
[
4.299190112947081,
3.082832052620516,
-0.3805257437889577
],
[
1.4072472390709176,
0.7620571343278589,
0.4702302109187254
],
[
3.9179938414442694,
5.736255599771733,
6.129483671116304
],
[
1.0833405409084258,
2.728635018735684,
3.091533722483833
],
[
4.241900539606761,
3.769677715363907,
3.508180159551198
],
[
3.6683855859633825,
6.312305030398725,
1.135568682781136
],
[
1.6568554945518061,
0.18600770370086667,
5.464145199253894
],
[
0.5912458432082743,
5.037946913365389,
0.8498223591911634
],
[
4.733995237306913,
1.460365820734201,
5.749891522843867
],
[
-0.4411603045251816,
4.511434120710438,
2.2063611479856586
],
[
5.766401385040369,
1.9868786133891523,
4.393352734049372
],
[
-0.4211383872680824,
5.03927906747588,
-0.6173076617676346
],
[
5.74637946778327,
1.4590336666237105,
7.217021543802665
],
[
1.9924867277409508,
3.9435205776265385,
0.6550162818335269
],
[
3.332754352774237,
2.5547921564730522,
5.944697600201504
],
[
3.3984240097562264,
6.275953468964172,
3.7061075460011095
],
[
1.9268170707589618,
0.22235926513541976,
2.8936063360339195
]
] |
[
[
6.166007999865315,
0,
-0.6190465818368505
],
[
-0.8407669193501273,
6.49831273409959,
-1.8024019661281199
],
[
0,
0,
9.02116243
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.780259 | 0 | 0.057274 | 2 | 2 |
[
"Mn",
"N",
"Sr"
] |
mp-972400
|
mp-972400
|
TmBiPd2
|
# generated using pymatgen
data_TmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88133347
_cell_length_b 4.88133347
_cell_length_c 4.88133347
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBiPd2
_chemical_formula_sum 'Tm1 Bi1 Pd2'
_cell_volume 82.24328256
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90324800
_cell_length_b 6.90324800
_cell_length_c 6.90324800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmBiPd2
_chemical_formula_sum 'Tm4 Bi4 Pd8'
_cell_volume 328.97312964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.8182391929088313,
1.9927960443115356,
4.88133347
],
[
4.227358789363246,
2.9891940664673045,
7.322000205
],
[
1.4091195964544165,
0.9963980221557678,
2.440666735
]
] |
[
[
4.227358789363246,
0,
2.4406667349999998
],
[
1.409119596454414,
3.985592088623073,
2.440666735
],
[
0,
0,
4.8813334699999995
]
] |
[
69,
83,
46,
46
] |
[
1,
1,
1
] | -0.742548 | 0 | 0.076281 | 225 | 225 |
[
"Bi",
"Pd",
"Tm"
] |
mp-764021
|
mp-764021
|
NaMn2O4
|
# generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22925640
_cell_length_b 6.22925640
_cell_length_c 6.22925640
_cell_angle_alpha 122.09074569
_cell_angle_beta 122.09074569
_cell_angle_gamma 86.41532955
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn2O4
_chemical_formula_sum 'Na2 Mn4 O8'
_cell_volume 165.16700255
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.37500000 0.62500000 0.75000000 1
Mn Mn3 1 0.87500000 0.62500000 0.25000000 1
Mn Mn4 1 0.37500000 0.12500000 0.75000000 1
Mn Mn5 1 0.37500000 0.62500000 0.25000000 1
O O6 1 0.14409700 0.43327400 0.28917700 1
O O7 1 0.60590300 0.39508100 0.78917700 1
O O8 1 0.56672600 0.85590300 0.71082300 1
O O9 1 0.14508100 0.85590300 0.28917700 1
O O10 1 0.60590300 0.81672600 0.21082300 1
O O11 1 0.14409700 0.85491900 0.71082300 1
O O12 1 0.60491900 0.39409700 0.21082300 1
O O13 1 0.18327400 0.39409700 0.78917700 1
|
# generated using pymatgen
data_NaMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03137600
_cell_length_b 6.03137600
_cell_length_c 9.08072400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn2O4
_chemical_formula_sum 'Na4 Mn8 O16'
_cell_volume 330.33400488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.75000000 1.0
Na Na2 1 0.50000000 0.50000000 0.50000000 1.0
Na Na3 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.50000000 0.87500000 1.0
Mn Mn5 1 0.75000000 0.50000000 0.87500000 1.0
Mn Mn6 1 0.00000000 0.75000000 0.62500000 1.0
Mn Mn7 1 0.00000000 0.25000000 0.62500000 1.0
Mn Mn8 1 0.75000000 0.00000000 0.37500000 1.0
Mn Mn9 1 0.25000000 0.00000000 0.37500000 1.0
Mn Mn10 1 0.50000000 0.25000000 0.12500000 1.0
Mn Mn11 1 0.50000000 0.75000000 0.12500000 1.0
O O12 1 0.00000000 0.28917700 0.85590300 1.0
O O13 1 0.50000000 0.28917700 0.89409700 1.0
O O14 1 0.21082300 0.50000000 0.64409700 1.0
O O15 1 0.78917700 0.50000000 0.64409700 1.0
O O16 1 0.50000000 0.71082300 0.89409700 1.0
O O17 1 0.00000000 0.71082300 0.85590300 1.0
O O18 1 0.21082300 0.00000000 0.60590300 1.0
O O19 1 0.78917700 0.00000000 0.60590300 1.0
O O20 1 0.50000000 0.78917700 0.35590300 1.0
O O21 1 0.00000000 0.78917700 0.39409700 1.0
O O22 1 0.71082300 0.00000000 0.14409700 1.0
O O23 1 0.28917700 0.00000000 0.14409700 1.0
O O24 1 0.00000000 0.21082300 0.39409700 1.0
O O25 1 0.50000000 0.21082300 0.35590300 1.0
O O26 1 0.71082300 0.50000000 0.10590300 1.0
O O27 1 0.28917700 0.50000000 0.10590300 1.0
|
[
[
0,
0,
0
],
[
3.5542305666932945,
1.2560327582567632,
0.1947374381266882
],
[
0.9693650532481046,
3.1400818956419076,
-1.3625766621600113
],
[
3.6081021744098143,
3.140081895641908,
-2.8225220430011015
],
[
0.9693650532481046,
3.1400818956419076,
1.7520515378399881
],
[
1.7771152833466473,
0.6280163791283819,
3.2119969190633446
],
[
-0.6206554475356143,
4.295230102755487,
-1.1217861907754605
],
[
1.878216246991563,
4.103338442080052,
-2.83452116471077
],
[
1.608170177070917,
4.300168823560954,
0.2801008060028773
],
[
-0.6170520653340024,
4.300173847691986,
1.5112614555779966
],
[
2.5593855540318233,
1.9849336885283275,
-1.603367133544564
],
[
0.060513859504646016,
2.1768253492037632,
0.10936784039074646
],
[
2.5557821718302107,
1.9799899435918293,
1.9928416201019787
],
[
0.33055992942529167,
1.9799949677228623,
3.224002269677098
]
] |
[
[
5.2774742423234215,
0,
-2.9198907616821783
],
[
-1.6155004601970855,
5.024131033027052,
-2.919890762446712
],
[
0,
0,
6.2292564
]
] |
[
11,
11,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.92043 | 0 | 0.060474 | 141 | 141 |
[
"Mn",
"Na",
"O"
] |
mp-983551
|
mp-983551
|
CePmTl2
|
# generated using pymatgen
data_CePmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50928389
_cell_length_b 5.50928389
_cell_length_c 5.50928389
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePmTl2
_chemical_formula_sum 'Ce1 Pm1 Tl2'
_cell_volume 118.24164374
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CePmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79130400
_cell_length_b 7.79130400
_cell_length_c 7.79130400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePmTl2
_chemical_formula_sum 'Ce4 Pm4 Tl8'
_cell_volume 472.96657425
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm5 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm6 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1807865369335695,
2.249155729772601,
5.509283890000001
],
[
0,
0,
0
],
[
4.771179805400354,
3.3737335946589013,
8.263925835
],
[
1.5903932684667845,
1.124577864886301,
2.7546419450000004
]
] |
[
[
4.771179805400353,
0,
2.7546419450000004
],
[
1.5903932684667843,
4.498311459545202,
2.7546419450000004
],
[
0,
0,
5.50928389
]
] |
[
58,
61,
81,
81
] |
[
1,
1,
1
] | -0.308866 | 0 | 0 | 225 | 225 |
[
"Ce",
"Pm",
"Tl"
] |
mp-861599
|
mp-861599
|
PuSnAu2
|
# generated using pymatgen
data_PuSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03553649
_cell_length_b 5.03553649
_cell_length_c 5.03553649
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSnAu2
_chemical_formula_sum 'Pu1 Sn1 Au2'
_cell_volume 90.28638090
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PuSnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12132400
_cell_length_b 7.12132400
_cell_length_c 7.12132400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PuSnAu2
_chemical_formula_sum 'Pu4 Sn4 Au8'
_cell_volume 361.14552330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pu Pu0 1 0.00000000 0.50000000 0.00000000 1.0
Pu Pu1 1 0.00000000 0.00000000 0.50000000 1.0
Pu Pu2 1 0.50000000 0.50000000 0.50000000 1.0
Pu Pu3 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9072683480156836,
2.0557491636109013,
5.03553649
],
[
0,
0,
0
],
[
4.360902522023525,
3.083623745416352,
7.553304735000001
],
[
1.4536341740078436,
1.0278745818054502,
2.517768245000002
]
] |
[
[
4.360902522023525,
0,
2.5177682450000005
],
[
1.4536341740078418,
4.111498327221803,
2.5177682450000005
],
[
0,
0,
5.03553649
]
] |
[
94,
50,
79,
79
] |
[
1,
1,
1
] | -0.443941 | 0 | 0 | 225 | 225 |
[
"Au",
"Pu",
"Sn"
] |
mp-557035
|
mp-557035
|
K3SO4F
|
# generated using pymatgen
data_K3SO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60991994
_cell_length_b 7.60991994
_cell_length_c 7.60991994
_cell_angle_alpha 121.90274322
_cell_angle_beta 121.90274322
_cell_angle_gamma 86.73478200
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3SO4F
_chemical_formula_sum 'K6 S2 O8 F2'
_cell_volume 302.12396432
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.19296200 0.69296200 0.88592400 1
K K1 1 0.75000000 0.75000000 0.00000000 1
K K2 1 0.30703800 0.19296200 0.50000000 1
K K3 1 0.80703800 0.30703800 0.11407600 1
K K4 1 0.69296200 0.80703800 0.50000000 1
K K5 1 0.25000000 0.25000000 0.00000000 1
S S6 1 0.75000000 0.25000000 0.50000000 1
S S7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.05490000 0.78740100 0.50000000 1
O O9 1 0.44510000 0.94510000 0.73250100 1
O O10 1 0.78740100 0.28740100 0.73250100 1
O O11 1 0.21259900 0.71259900 0.26749900 1
O O12 1 0.28740100 0.55490000 0.50000000 1
O O13 1 0.55490000 0.05490000 0.26749900 1
O O14 1 0.71259900 0.44510000 0.50000000 1
O O15 1 0.94510000 0.21259900 0.50000000 1
F F16 1 0.50000000 0.50000000 0.00000000 1
F F17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_K3SO4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39002000
_cell_length_b 7.39002000
_cell_length_c 11.06430001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3SO4F
_chemical_formula_sum 'K12 S4 O16 F4'
_cell_volume 604.24792968
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.19296200 0.69296200 0.50000000 1.0
K K1 1 0.50000000 0.50000000 0.25000000 1.0
K K2 1 0.30703800 0.19296200 0.50000000 1.0
K K3 1 0.80703800 0.30703800 0.50000000 1.0
K K4 1 0.69296200 0.80703800 0.50000000 1.0
K K5 1 0.00000000 0.00000000 0.25000000 1.0
K K6 1 0.69296200 0.19296200 0.00000000 1.0
K K7 1 0.00000000 0.00000000 0.75000000 1.0
K K8 1 0.80703800 0.69296200 0.00000000 1.0
K K9 1 0.30703800 0.80703800 0.00000000 1.0
K K10 1 0.19296200 0.30703800 0.00000000 1.0
K K11 1 0.50000000 0.50000000 0.75000000 1.0
S S12 1 0.50000000 0.00000000 0.25000000 1.0
S S13 1 0.00000000 0.50000000 0.25000000 1.0
S S14 1 0.00000000 0.50000000 0.75000000 1.0
S S15 1 0.50000000 0.00000000 0.75000000 1.0
O O16 1 0.88374950 0.61625050 0.32884950 1.0
O O17 1 0.11625050 0.61625050 0.17115050 1.0
O O18 1 0.61625050 0.11625050 0.32884950 1.0
O O19 1 0.88374950 0.38374950 0.17115050 1.0
O O20 1 0.11625050 0.38374950 0.32884950 1.0
O O21 1 0.38374950 0.88374950 0.32884950 1.0
O O22 1 0.38374950 0.11625050 0.17115050 1.0
O O23 1 0.61625050 0.88374950 0.17115050 1.0
O O24 1 0.38374950 0.11625050 0.82884950 1.0
O O25 1 0.61625050 0.11625050 0.67115050 1.0
O O26 1 0.11625050 0.61625050 0.82884950 1.0
O O27 1 0.38374950 0.88374950 0.67115050 1.0
O O28 1 0.61625050 0.88374950 0.82884950 1.0
O O29 1 0.88374950 0.38374950 0.82884950 1.0
O O30 1 0.88374950 0.61625050 0.67115050 1.0
O O31 1 0.11625050 0.38374950 0.67115050 1.0
F F32 1 0.50000000 0.50000000 0.50000000 1.0
F F33 1 0.00000000 0.00000000 0.50000000 1.0
F F34 1 0.00000000 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.6346952323088675,
1.8868477767496452,
5.815801338875351
],
[
3.350578975206807,
4.608992478332436,
-1.5773958335752698
],
[
0.37518572503041664,
4.959509428971269,
3.6123509908115228
],
[
3.832743401300209,
4.258475527693602,
-5.382355803642377
],
[
4.09225290857866,
1.1858138754719778,
-3.1789054555785468
],
[
1.116859658402269,
1.5363308261108117,
2.0108413688082436
],
[
4.347066673362453,
1.5363308261108113,
0.21672276732235002
],
[
0.12037196024662211,
4.608992478332436,
0.21672276791062384
],
[
-0.7512253171705083,
3.4100399016355576,
0.41677615966261183
],
[
1.4553380102815252,
4.379151241422953,
0.8509381138132338
],
[
4.9775221183158385,
0.3373782494139344,
-0.4174925788538062
],
[
-0.510083484706763,
5.807945055029313,
0.8509381140867812
],
[
0.2874586325822352,
4.838833715241917,
-1.2517613159201282
],
[
3.012100623327551,
1.766172063020293,
-0.4174925785802587
],
[
4.17998000102684,
1.3064895892013295,
1.6852068511531015
],
[
5.218663950779585,
2.7352834028076893,
0.016669375570364527
],
[
2.233719316804538,
3.0726616522216235,
-3.5882372023835134
],
[
0,
0,
0
]
] |
[
[
6.46041402992037,
0,
-3.5882372029717877
],
[
-1.992975396311294,
6.145323304443247,
-3.588237201795239
],
[
0,
0,
7.60991994
]
] |
[
19,
19,
19,
19,
19,
19,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.478023 | 5.3928 | 0.001981 | 140 | 140 |
[
"F",
"K",
"O",
"S"
] |
mp-1112645
|
mp-1112645
|
Cs3YBr6
|
# generated using pymatgen
data_Cs3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80736993
_cell_length_b 8.80736993
_cell_length_c 8.80736993
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3YBr6
_chemical_formula_sum 'Cs3 Y1 Br6'
_cell_volume 483.08518177
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.77506000 0.22494000 0.22494000 1
Br Br5 1 0.22494000 0.22494000 0.77506000 1
Br Br6 1 0.22494000 0.77506000 0.77506000 1
Br Br7 1 0.22494000 0.77506000 0.22494000 1
Br Br8 1 0.77506000 0.22494000 0.77506000 1
Br Br9 1 0.77506000 0.77506000 0.22494000 1
|
# generated using pymatgen
data_Cs3YBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45550200
_cell_length_b 12.45550200
_cell_length_c 12.45550200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3YBr6
_chemical_formula_sum 'Cs12 Y4 Br24'
_cell_volume 1932.34072888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.22494000 0.00000000 1.0
Br Br17 1 0.72494000 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.77506000 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.72494000 1.0
Br Br20 1 0.00000000 0.50000000 0.27506000 1.0
Br Br21 1 0.77506000 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.72494000 0.50000000 1.0
Br Br23 1 0.72494000 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.27506000 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.22494000 1.0
Br Br26 1 0.00000000 0.00000000 0.77506000 1.0
Br Br27 1 0.77506000 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.22494000 0.50000000 1.0
Br Br29 1 0.22494000 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.77506000 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.22494000 1.0
Br Br32 1 0.50000000 0.50000000 0.77506000 1.0
Br Br33 1 0.27506000 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.72494000 0.00000000 1.0
Br Br35 1 0.22494000 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.27506000 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.72494000 1.0
Br Br38 1 0.50000000 0.00000000 0.27506000 1.0
Br Br39 1 0.27506000 0.50000000 0.00000000 1.0
|
[
[
2.5424686999690573,
1.7977968587026663,
4.403684964999997
],
[
7.627406099907172,
5.393390576108,
13.211054895
],
[
5.084937399938115,
3.5955937174053343,
8.80736993
],
[
0,
0,
0
],
[
3.6862745187111368,
5.573601733224354,
6.3848147570542
],
[
2.2876116374841584,
1.617585701586312,
8.807369929999998
],
[
6.483600281165094,
1.617585701586311,
11.2299251029458
],
[
3.6862745187111368,
5.573601733224354,
11.2299251029458
],
[
6.483600281165094,
1.617585701586311,
6.3848147570542
],
[
7.88226316239207,
5.573601733224355,
8.807369929999998
]
] |
[
[
7.627406099907173,
0,
4.403684965000001
],
[
2.5424686999690556,
7.191187434810665,
4.403684965
],
[
0,
0,
8.807369929999998
]
] |
[
55,
55,
55,
39,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.162779 | 4.0622 | 0.030387 | 225 | 225 |
[
"Br",
"Cs",
"Y"
] |
mp-1228086
|
mp-1228086
|
Ba2ZrWO6
|
# generated using pymatgen
data_Ba2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94717815
_cell_length_b 5.94717815
_cell_length_c 5.94717815
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZrWO6
_chemical_formula_sum 'Ba2 Zr1 W1 O6'
_cell_volume 148.73659910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74741700 0.74741700 0.25258300 1
O O5 1 0.25258300 0.74741700 0.25258300 1
O O6 1 0.74741700 0.25258300 0.25258300 1
O O7 1 0.25258300 0.25258300 0.74741700 1
O O8 1 0.74741700 0.25258300 0.74741700 1
O O9 1 0.25258300 0.74741700 0.74741700 1
|
# generated using pymatgen
data_Ba2ZrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41058000
_cell_length_b 8.41058000
_cell_length_c 8.41058000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZrWO6
_chemical_formula_sum 'Ba8 Zr4 W4 O24'
_cell_volume 594.94639587
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Zr Zr8 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr9 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr10 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.50000000 0.00000000 1.0
W W13 1 0.00000000 0.00000000 0.50000000 1.0
W W14 1 0.50000000 0.50000000 0.50000000 1.0
W W15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.74741700 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.75258300 1.0
O O18 1 0.00000000 0.25258300 0.00000000 1.0
O O19 1 0.75258300 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.24741700 1.0
O O21 1 0.00000000 0.74741700 0.00000000 1.0
O O22 1 0.74741700 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.25258300 1.0
O O24 1 0.00000000 0.75258300 0.50000000 1.0
O O25 1 0.75258300 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.74741700 1.0
O O27 1 0.00000000 0.24741700 0.50000000 1.0
O O28 1 0.24741700 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.25258300 1.0
O O30 1 0.50000000 0.25258300 0.50000000 1.0
O O31 1 0.25258300 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.74741700 1.0
O O33 1 0.50000000 0.74741700 0.50000000 1.0
O O34 1 0.24741700 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.75258300 1.0
O O36 1 0.50000000 0.75258300 0.00000000 1.0
O O37 1 0.25258300 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.24741700 1.0
O O39 1 0.50000000 0.24741700 0.00000000 1.0
|
[
[
1.716802452910581,
1.2139626564107713,
2.9735890750000022
],
[
5.150407358731741,
3.641887969232309,
8.920767225
],
[
0,
0,
0
],
[
3.4336049058211606,
2.42792531282154,
5.947178150000002
],
[
5.132669355788269,
3.629345307066274,
5.947178150000003
],
[
2.584072680837607,
3.629345307066274,
7.418611126338551
],
[
2.584072680837607,
3.629345307066274,
4.475745173661451
],
[
1.7345404558540525,
1.2265053185768064,
5.947178150000001
],
[
4.2831371308047155,
1.226505318576807,
4.475745173661452
],
[
4.2831371308047155,
1.226505318576807,
7.4186111263385515
]
] |
[
[
5.150407358731741,
0,
2.9735890750000005
],
[
1.7168024529105805,
4.855850625643079,
2.9735890750000005
],
[
0,
0,
5.94717815
]
] |
[
56,
56,
40,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.054235 | 0 | 0.076409 | 225 | 225 |
[
"Ba",
"O",
"W",
"Zr"
] |
mp-1212840
|
mp-1212840
|
Er4OsBr4
|
# generated using pymatgen
data_Er4OsBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81980586
_cell_length_b 8.81980586
_cell_length_c 6.53160967
_cell_angle_alpha 89.48758758
_cell_angle_beta 89.48758758
_cell_angle_gamma 89.36241173
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4OsBr4
_chemical_formula_sum 'Er8 Os2 Br8'
_cell_volume 508.01557723
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.24964300 0.90103200 0.01007800 1
Er Er1 1 0.75035700 0.09896800 0.98992200 1
Er Er2 1 0.09896800 0.75035700 0.48992200 1
Er Er3 1 0.90103200 0.24964300 0.51007800 1
Er Er4 1 0.75110400 0.90214600 0.50924500 1
Er Er5 1 0.24889600 0.09785400 0.49075500 1
Er Er6 1 0.09785400 0.24889600 0.99075500 1
Er Er7 1 0.90214600 0.75110400 0.00924500 1
Os Os8 1 0.99466900 0.00533100 0.25000000 1
Os Os9 1 0.00533100 0.99466900 0.75000000 1
Br Br10 1 0.42226600 0.81551100 0.40298900 1
Br Br11 1 0.57773400 0.18448900 0.59701100 1
Br Br12 1 0.18448900 0.57773400 0.09701100 1
Br Br13 1 0.81551100 0.42226600 0.90298900 1
Br Br14 1 0.41802300 0.19387000 0.09873600 1
Br Br15 1 0.58197700 0.80613000 0.90126400 1
Br Br16 1 0.80613000 0.58197700 0.40126400 1
Br Br17 1 0.19387000 0.41802300 0.59873600 1
|
# generated using pymatgen
data_Er4OsBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.54229599
_cell_length_b 12.40349599
_cell_length_c 6.53160967
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.72067140
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er4OsBr4
_chemical_formula_sum 'Er16 Os4 Br16'
_cell_volume 1016.03115323
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.42466250 0.32569450 0.01007800 1.0
Er Er1 1 0.57533750 0.67430550 0.98992200 1.0
Er Er2 1 0.57533750 0.32569450 0.48992200 1.0
Er Er3 1 0.42466250 0.67430550 0.51007800 1.0
Er Er4 1 0.17337500 0.07552100 0.50924500 1.0
Er Er5 1 0.82662500 0.92447900 0.49075500 1.0
Er Er6 1 0.82662500 0.07552100 0.99075500 1.0
Er Er7 1 0.17337500 0.92447900 0.00924500 1.0
Er Er8 1 0.92466250 0.82569450 0.01007800 1.0
Er Er9 1 0.07533750 0.17430550 0.98992200 1.0
Er Er10 1 0.07533750 0.82569450 0.48992200 1.0
Er Er11 1 0.92466250 0.17430550 0.51007800 1.0
Er Er12 1 0.67337500 0.57552100 0.50924500 1.0
Er Er13 1 0.32662500 0.42447900 0.49075500 1.0
Er Er14 1 0.32662500 0.57552100 0.99075500 1.0
Er Er15 1 0.67337500 0.42447900 0.00924500 1.0
Os Os16 1 0.50000000 0.50533100 0.25000000 1.0
Os Os17 1 0.50000000 0.49466900 0.75000000 1.0
Os Os18 1 0.00000000 0.00533100 0.25000000 1.0
Os Os19 1 0.00000000 0.99466900 0.75000000 1.0
Br Br20 1 0.38111150 0.19662250 0.40298900 1.0
Br Br21 1 0.61888850 0.80337750 0.59701100 1.0
Br Br22 1 0.61888850 0.19662250 0.09701100 1.0
Br Br23 1 0.38111150 0.80337750 0.90298900 1.0
Br Br24 1 0.69405350 0.88792350 0.09873600 1.0
Br Br25 1 0.30594650 0.11207650 0.90126400 1.0
Br Br26 1 0.30594650 0.88792350 0.40126400 1.0
Br Br27 1 0.69405350 0.11207650 0.59873600 1.0
Br Br28 1 0.88111150 0.69662250 0.40298900 1.0
Br Br29 1 0.11888850 0.30337750 0.59701100 1.0
Br Br30 1 0.11888850 0.69662250 0.09701100 1.0
Br Br31 1 0.88111150 0.30337750 0.90298900 1.0
Br Br32 1 0.19405350 0.38792350 0.09873600 1.0
Br Br33 1 0.80594650 0.61207650 0.90126400 1.0
Br Br34 1 0.80594650 0.38792350 0.40126400 1.0
Br Br35 1 0.19405350 0.61207650 0.59873600 1.0
|
[
[
6.47324527372366,
0.8727903619851858,
6.685540842217122
],
[
0.13610556061200843,
7.946124458817359,
2.2908231810406345
],
[
3.3509699078374853,
2.2015803526096094,
8.001223820733495
],
[
3.2583809264981825,
6.617334468192935,
0.9751402025242623
],
[
3.2129247598189403,
0.8629660908748122,
2.2334848703582693
],
[
3.3964260745167287,
7.955948729927733,
6.742879152899488
],
[
0.11897020812186933,
6.623922197564075,
8.031009636903024
],
[
6.490380626213799,
2.19499262323847,
0.9453543863547333
],
[
4.976097887436749,
8.771901185892848,
0.1884500226605838
],
[
1.6332529468989205,
0.04701363490969717,
8.787914000597173
],
[
3.9136774575848183,
1.626992776375041,
5.1484817328098815
],
[
2.6956733767508503,
7.191922044427504,
3.827882290447876
],
[
5.930673567587132,
3.723927885721008,
7.286838483957222
],
[
0.6786772667485367,
5.094986935081537,
1.6895255393005353
],
[
5.949349292959319,
7.109191804493556,
5.264687474270302
],
[
0.6600015413763499,
1.7097230163089894,
3.711676548987456
],
[
3.943160238990333,
3.686509230136343,
1.7858967107284551
],
[
2.6661905953453355,
5.1324055906662025,
7.190467312529303
]
] |
[
[
6.5313484650735365,
0,
0.058413260643992465
],
[
0.07800236926213258,
8.818914820802545,
0.09814490261376463
],
[
0,
0,
8.81980586
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
76,
76,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.525144 | 0.7195 | 0 | 15 | 15 |
[
"Br",
"Er",
"Os"
] |
mp-1183688
|
mp-1183688
|
CrGaRu2
|
# generated using pymatgen
data_CrGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24669665
_cell_length_b 4.24669665
_cell_length_c 4.24669665
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrGaRu2
_chemical_formula_sum 'Cr1 Ga1 Ru2'
_cell_volume 54.15502010
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CrGaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00573600
_cell_length_b 6.00573600
_cell_length_c 6.00573600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrGaRu2
_chemical_formula_sum 'Cr4 Ga4 Ru8'
_cell_volume 216.62008017
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.451831454044182,
1.7337066474811127,
4.24669665
],
[
0,
0,
0
],
[
3.6777471810662723,
2.60055997122167,
6.370044974999999
],
[
1.225915727022092,
0.8668533237405558,
2.123348325000001
]
] |
[
[
3.6777471810662723,
0,
2.1233483250000003
],
[
1.2259157270220908,
3.4674132949622276,
2.1233483250000003
],
[
0,
0,
4.246696649999999
]
] |
[
24,
31,
44,
44
] |
[
1,
1,
1
] | -0.194209 | 0 | 0 | 225 | 225 |
[
"Cr",
"Ga",
"Ru"
] |
mp-568336
|
mp-568336
|
Lu2Si5Ir3
|
# generated using pymatgen
data_Lu2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10316065
_cell_length_b 8.10316065
_cell_length_c 8.10316065
_cell_angle_alpha 138.29432738
_cell_angle_beta 103.54383679
_cell_angle_gamma 91.10234890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Si5Ir3
_chemical_formula_sum 'Lu4 Si10 Ir6'
_cell_volume 328.28256720
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.64078900 0.36866500 0.27212400 1
Lu Lu1 1 0.35921100 0.63133500 0.72787600 1
Lu Lu2 1 0.90345900 0.13133500 0.77212400 1
Lu Lu3 1 0.09654100 0.86866500 0.22787600 1
Si Si4 1 0.27451500 0.02451500 0.75000000 1
Si Si5 1 0.45018700 0.10610100 0.34408600 1
Si Si6 1 0.27451500 0.52451500 0.25000000 1
Si Si7 1 0.00000000 0.75000000 0.75000000 1
Si Si8 1 0.72548500 0.47548500 0.75000000 1
Si Si9 1 0.23798400 0.39389900 0.84408600 1
Si Si10 1 0.54981300 0.89389900 0.65591400 1
Si Si11 1 0.76201600 0.60610100 0.15591400 1
Si Si12 1 0.72548500 0.97548500 0.25000000 1
Si Si13 1 0.00000000 0.25000000 0.25000000 1
Ir Ir14 1 0.74380300 0.85992100 0.88388200 1
Ir Ir15 1 0.02396100 0.64007900 0.38388200 1
Ir Ir16 1 0.97603900 0.35992100 0.61611800 1
Ir Ir17 1 0.25619700 0.14007900 0.11611800 1
Ir Ir18 1 0.50000000 0.75000000 0.25000000 1
Ir Ir19 1 0.50000000 0.25000000 0.75000000 1
|
# generated using pymatgen
data_Lu2Si5Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76894600
_cell_length_b 10.02836600
_cell_length_c 11.34883199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Si5Ir3
_chemical_formula_sum 'Lu8 Si20 Ir12'
_cell_volume 656.56513344
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.27212400 0.36866500 1.0
Lu Lu1 1 0.00000000 0.72787600 0.63133500 1.0
Lu Lu2 1 0.50000000 0.27212400 0.63133500 1.0
Lu Lu3 1 0.50000000 0.72787600 0.36866500 1.0
Lu Lu4 1 0.50000000 0.77212400 0.86866500 1.0
Lu Lu5 1 0.50000000 0.22787600 0.13133500 1.0
Lu Lu6 1 0.00000000 0.77212400 0.13133500 1.0
Lu Lu7 1 0.00000000 0.22787600 0.86866500 1.0
Si Si8 1 0.75000000 0.00000000 0.27451500 1.0
Si Si9 1 0.50000000 0.84408600 0.60610100 1.0
Si Si10 1 0.25000000 0.00000000 0.27451500 1.0
Si Si11 1 0.75000000 0.00000000 0.00000000 1.0
Si Si12 1 0.75000000 0.00000000 0.72548500 1.0
Si Si13 1 0.00000000 0.84408600 0.39389900 1.0
Si Si14 1 0.50000000 0.15591400 0.39389900 1.0
Si Si15 1 0.00000000 0.15591400 0.60610100 1.0
Si Si16 1 0.25000000 0.00000000 0.72548500 1.0
Si Si17 1 0.25000000 0.00000000 0.00000000 1.0
Si Si18 1 0.25000000 0.50000000 0.77451500 1.0
Si Si19 1 0.00000000 0.34408600 0.10610100 1.0
Si Si20 1 0.75000000 0.50000000 0.77451500 1.0
Si Si21 1 0.25000000 0.50000000 0.50000000 1.0
Si Si22 1 0.25000000 0.50000000 0.22548500 1.0
Si Si23 1 0.50000000 0.34408600 0.89389900 1.0
Si Si24 1 0.00000000 0.65591400 0.89389900 1.0
Si Si25 1 0.50000000 0.65591400 0.10610100 1.0
Si Si26 1 0.75000000 0.50000000 0.22548500 1.0
Si Si27 1 0.75000000 0.50000000 0.50000000 1.0
Ir Ir28 1 0.00000000 0.88388200 0.85992100 1.0
Ir Ir29 1 0.50000000 0.88388200 0.14007900 1.0
Ir Ir30 1 0.50000000 0.11611800 0.85992100 1.0
Ir Ir31 1 0.00000000 0.11611800 0.14007900 1.0
Ir Ir32 1 0.25000000 0.00000000 0.50000000 1.0
Ir Ir33 1 0.75000000 0.00000000 0.50000000 1.0
Ir Ir34 1 0.50000000 0.38388200 0.35992100 1.0
Ir Ir35 1 0.00000000 0.38388200 0.64007900 1.0
Ir Ir36 1 0.00000000 0.61611800 0.35992100 1.0
Ir Ir37 1 0.50000000 0.61611800 0.64007900 1.0
Ir Ir38 1 0.75000000 0.50000000 0.00000000 1.0
Ir Ir39 1 0.25000000 0.50000000 0.00000000 1.0
|
[
[
4.123088930322701,
6.789332180666699,
5.382291937351165
],
[
3.6317725874473927,
0.7254882823168992,
6.672107076926044
],
[
2.222729103486607,
4.815414289654798,
2.268000291202064
],
[
5.532132414283486,
2.699406173328801,
9.786398723075145
],
[
4.542592891885146,
5.451889523587656,
8.332580664576854
],
[
1.1345451846973618,
1.7884145478831517,
5.124726132101358
],
[
1.8470591895059587,
5.451889523587656,
7.305798049519765
],
[
3.711560964201313,
7.514820462983598,
2.4110644406372312
],
[
5.907802328264134,
2.0629309393959425,
4.748600964757443
],
[
3.1876800489539203,
3.3830744797691974,
7.837941078460143
],
[
6.620316333072731,
5.726405915100447,
6.9296728821758515
],
[
4.567181468816172,
4.1317459832144,
4.216457935817066
],
[
3.2122686258849478,
2.062930939395942,
3.7218183497003543
],
[
6.4070946665805,
7.514820462983598,
3.43784705569432
],
[
4.6925309445091,
0.1800626131135491,
3.887379461505601
],
[
5.2089061860107915,
5.589546004828589,
10.634939767046326
],
[
2.5459553317593016,
1.925274458155009,
1.4194592472308842
],
[
3.0623305732609936,
7.334757849870049,
8.167019552771608
],
[
2.529663907695453,
3.757410231491799,
5.51380819961006
],
[
5.22519761007464,
3.757410231491799,
6.54059081466715
]
] |
[
[
5.391067404758374,
0,
2.053565230114178
],
[
2.363794113011719,
7.514820462983598,
1.8976731331086865
],
[
0,
0,
8.103160651054345
]
] |
[
71,
71,
71,
71,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.905589 | 0 | 0 | 72 | 72 |
[
"Ir",
"Lu",
"Si"
] |
mp-1111016
|
mp-1111016
|
Rb2HgRhF6
|
# generated using pymatgen
data_Rb2HgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38515868
_cell_length_b 6.38515868
_cell_length_c 6.38515868
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgRhF6
_chemical_formula_sum 'Rb2 Hg1 Rh1 F6'
_cell_volume 184.07723633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Hg Hg2 1 0.50000000 0.50000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77282700 0.22717300 0.22717300 1
F F5 1 0.22717300 0.22717300 0.77282700 1
F F6 1 0.22717300 0.77282700 0.77282700 1
F F7 1 0.22717300 0.77282700 0.22717300 1
F F8 1 0.77282700 0.22717300 0.77282700 1
F F9 1 0.77282700 0.77282700 0.22717300 1
|
# generated using pymatgen
data_Rb2HgRhF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02997800
_cell_length_b 9.02997800
_cell_length_c 9.02997800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2HgRhF6
_chemical_formula_sum 'Rb8 Hg4 Rh4 F24'
_cell_volume 736.30894609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg8 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg9 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg10 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg11 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22717300 0.00000000 1.0
F F17 1 0.72717300 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77282700 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72717300 1.0
F F20 1 0.00000000 0.50000000 0.27282700 1.0
F F21 1 0.77282700 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72717300 0.50000000 1.0
F F23 1 0.72717300 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27282700 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22717300 1.0
F F26 1 0.00000000 0.00000000 0.77282700 1.0
F F27 1 0.77282700 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22717300 0.50000000 1.0
F F29 1 0.22717300 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77282700 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22717300 1.0
F F32 1 0.50000000 0.50000000 0.77282700 1.0
F F33 1 0.27282700 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72717300 0.00000000 1.0
F F35 1 0.22717300 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27282700 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72717300 1.0
F F38 1 0.50000000 0.00000000 0.27282700 1.0
F F39 1 0.27282700 0.50000000 0.00000000 1.0
|
[
[
1.8432365413582399,
1.3033650577252471,
3.192579340000002
],
[
5.529709624074713,
3.910095173175743,
9.57773802
],
[
3.6864730827164767,
2.6067301154504956,
6.385158680000001
],
[
0,
0,
0
],
[
2.680703690978189,
4.02910282986652,
4.6431149928116415
],
[
1.6749342992399,
1.1843574010344706,
6.38515868
],
[
4.692242474454765,
1.1843574010344702,
8.12720236718836
],
[
2.6807036909781883,
4.029102829866521,
8.127202367188362
],
[
4.692242474454765,
1.1843574010344702,
4.643114992811641
],
[
5.698011866193052,
4.02910282986652,
6.385158680000002
]
] |
[
[
5.529709624074713,
0,
3.192579339999999
],
[
1.8432365413582377,
5.213460230900991,
3.1925793400000004
],
[
0,
0,
6.38515868
]
] |
[
37,
37,
80,
45,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.195258 | 0 | 0.076179 | 225 | 225 |
[
"F",
"Hg",
"Rb",
"Rh"
] |
mp-1106050
|
mp-1106050
|
NaSr2IO6
|
# generated using pymatgen
data_NaSr2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83983877
_cell_length_b 5.88145000
_cell_length_c 8.25143232
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.04152508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSr2IO6
_chemical_formula_sum 'Na2 Sr4 I2 O12'
_cell_volume 283.40955891
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.00000000 0.00000000 0.50000000 1
Sr Sr2 1 0.50692800 0.03764800 0.75047600 1
Sr Sr3 1 0.99307200 0.53764800 0.74952400 1
Sr Sr4 1 0.49307200 0.96235200 0.24952400 1
Sr Sr5 1 0.00692800 0.46235200 0.25047600 1
I I6 1 0.50000000 0.50000000 0.50000000 1
I I7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.68149600 0.76375000 0.54131700 1
O O9 1 0.81850400 0.26375000 0.95868300 1
O O10 1 0.31850400 0.23625000 0.45868300 1
O O11 1 0.18149600 0.73625000 0.04131700 1
O O12 1 0.42737500 0.47662100 0.72452200 1
O O13 1 0.07262500 0.97662100 0.77547800 1
O O14 1 0.57262500 0.52337900 0.27547800 1
O O15 1 0.92737500 0.02337900 0.22452200 1
O O16 1 0.76205600 0.31270300 0.53487000 1
O O17 1 0.73794400 0.81270300 0.96513000 1
O O18 1 0.23794400 0.68729700 0.46513000 1
O O19 1 0.26205600 0.18729700 0.03487000 1
|
# generated using pymatgen
data_NaSr2IO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83983877
_cell_length_b 5.88145000
_cell_length_c 10.10544433
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.26076181
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSr2IO6
_chemical_formula_sum 'Na2 Sr4 I2 O12'
_cell_volume 283.40955887
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.24354800 0.03764800 0.75047600 1.0
Sr Sr3 1 0.75645200 0.53764800 0.74952400 1.0
Sr Sr4 1 0.75645200 0.96235200 0.24952400 1.0
Sr Sr5 1 0.24354800 0.46235200 0.25047600 1.0
I I6 1 0.00000000 0.50000000 0.50000000 1.0
I I7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.85982100 0.76375000 0.54131700 1.0
O O9 1 0.14017900 0.26375000 0.95868300 1.0
O O10 1 0.14017900 0.23625000 0.45868300 1.0
O O11 1 0.85982100 0.73625000 0.04131700 1.0
O O12 1 0.29714700 0.47662100 0.72452200 1.0
O O13 1 0.70285300 0.97662100 0.77547800 1.0
O O14 1 0.70285300 0.52337900 0.27547800 1.0
O O15 1 0.29714700 0.02337900 0.22452200 1.0
O O16 1 0.77281400 0.31270300 0.53487000 1.0
O O17 1 0.22718600 0.81270300 0.96513000 1.0
O O18 1 0.22718600 0.68729700 0.46513000 1.0
O O19 1 0.77281400 0.18729700 0.03487000 1.0
|
[
[
2.9199186181392007,
2.940725,
-0.0021162095440787946
],
[
0,
0,
4.12571616
],
[
2.9603770105121376,
0.2214248296,
6.190356390040798
],
[
5.7993788439054645,
3.1621498296,
6.1804434613269645
],
[
2.8794602257662634,
5.6600251704,
2.056843510871044
],
[
0.0404583923729366,
2.7193001704,
2.066756439584877
],
[
2.9199186181392007,
2.940725,
4.123599950455921
],
[
0,
0,
0
],
[
3.979825717174785,
4.4919574375,
4.463756212486537
],
[
4.7799301372428165,
1.5512324375,
7.907043638881225
],
[
1.860011519103616,
1.3894925624999999,
3.7834436884253053
],
[
1.0599070990355846,
4.3302175625,
0.34015626203061594
],
[
2.4958004388544817,
2.80322258045,
5.976535417243238
],
[
0.42411817928471857,
5.7439475804499995,
6.3984968532126825
],
[
3.34403679742392,
3.07822741955,
2.2706644836686034
],
[
5.415719056993682,
0.13750241955,
1.8487030476991593
],
[
4.450283004929373,
1.8391470593500001,
4.410218264637754
],
[
4.309472849488229,
4.77987205935,
7.960581586730008
],
[
1.3895542313490277,
4.04230294065,
3.836981636274087
],
[
1.5303643867901728,
1.10157794065,
0.2866183141818337
]
] |
[
[
5.8398372362784015,
0,
-0.004232419088157949
],
[
-3.6013494584226003e-16,
5.88145,
3.6013494584226003e-16
],
[
0,
0,
8.25143232
]
] |
[
11,
11,
38,
38,
38,
38,
53,
53,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.22087 | 2.5536 | 0 | 14 | 14 |
[
"I",
"Na",
"O",
"Sr"
] |
mp-1500
|
mp-1500
|
BaS
|
# generated using pymatgen
data_BaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56594546
_cell_length_b 4.56594546
_cell_length_c 4.56594546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS
_chemical_formula_sum 'Ba1 S1'
_cell_volume 67.30962360
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45722199
_cell_length_b 6.45722199
_cell_length_c 6.45722199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaS
_chemical_formula_sum 'Ba4 S4'
_cell_volume 269.23849371
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.636149840436149,
1.8640394283962376,
4.56594546
]
] |
[
[
3.9542247606542245,
0,
2.2829727300000004
],
[
1.318074920218075,
3.7280788567924734,
2.2829727300000004
],
[
0,
0,
4.56594546
]
] |
[
56,
16
] |
[
1,
1,
1
] | -2.330041 | 2.2091 | 0 | 225 | 225 |
[
"Ba",
"S"
] |
mp-555425
|
mp-555425
|
K2Th(CuS2)2
|
# generated using pymatgen
data_K2Th(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54229380
_cell_length_b 7.54229380
_cell_length_c 7.62235470
_cell_angle_alpha 70.81615430
_cell_angle_beta 70.81615430
_cell_angle_gamma 30.92760054
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Th(CuS2)2
_chemical_formula_sum 'K2 Th1 Cu2 S4'
_cell_volume 209.50164239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.13816200 0.13816200 0.43431500 1
K K1 1 0.86183800 0.86183800 0.56568500 1
Th Th2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.68085600 0.68085600 0.01164400 1
Cu Cu4 1 0.31914400 0.31914400 0.98835600 1
S S5 1 0.52241500 0.52241500 0.23771400 1
S S6 1 0.47758500 0.47758500 0.76228600 1
S S7 1 0.20236300 0.20236300 0.82588800 1
S S8 1 0.79763700 0.79763700 0.17411200 1
|
# generated using pymatgen
data_K2Th(CuS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.53851200
_cell_length_b 4.02199600
_cell_length_c 7.62235470
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.93432532
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Th(CuS2)2
_chemical_formula_sum 'K4 Th2 Cu4 S8'
_cell_volume 419.00328509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.36183800 0.50000000 0.43431500 1.0
K K1 1 0.13816200 0.00000000 0.56568500 1.0
K K2 1 0.86183800 0.00000000 0.43431500 1.0
K K3 1 0.63816200 0.50000000 0.56568500 1.0
Th Th4 1 0.00000000 0.00000000 0.00000000 1.0
Th Th5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.31914400 0.00000000 0.01164400 1.0
Cu Cu7 1 0.18085600 0.50000000 0.98835600 1.0
Cu Cu8 1 0.81914400 0.50000000 0.01164400 1.0
Cu Cu9 1 0.68085600 0.00000000 0.98835600 1.0
S S10 1 0.47758500 0.00000000 0.23771400 1.0
S S11 1 0.02241500 0.50000000 0.76228600 1.0
S S12 1 0.29763700 0.50000000 0.82588800 1.0
S S13 1 0.20236300 0.00000000 0.17411200 1.0
S S14 1 0.97758500 0.50000000 0.23771400 1.0
S S15 1 0.52241500 0.00000000 0.76228600 1.0
S S16 1 0.79763700 0.00000000 0.82588800 1.0
S S17 1 0.70236300 0.50000000 0.17411200 1.0
|
[
[
2.010998000209913,
4.945393041079808,
1.516943992850862
],
[
-5.105245403383312e-16,
1.8883185108851726,
3.627010167847518
],
[
0,
0,
0
],
[
-1.2100957955394898e-15,
4.361876079080624,
-1.4931786253029524
],
[
2.0109980002099133,
2.471835472884358,
6.637132786001333
],
[
-1.1586309265166639e-15,
6.527356263090391,
-0.5553534179689279
],
[
2.0109980002099137,
0.30635528887459107,
5.699307578667308
],
[
2.010998000209913,
4.067930810384402,
4.819883875841368
],
[
-2.367634249845544e-16,
2.765780741580581,
0.32407028485701156
]
] |
[
[
4.021996000419827,
0,
2.462762264048799e-16
],
[
-2.0109980002099155,
6.83371155196498,
-2.478400539301619
],
[
0,
0,
7.6223547
]
] |
[
19,
19,
90,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.44578 | 1.1978 | 0.012697 | 12 | 12 |
[
"Cu",
"K",
"S",
"Th"
] |
mp-1103059
|
mp-1103059
|
TmZnPd
|
# generated using pymatgen
data_TmZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03158900
_cell_length_b 7.03633900
_cell_length_c 8.21039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZnPd
_chemical_formula_sum 'Tm4 Zn4 Pd4'
_cell_volume 232.90928033
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.44949200 0.18742500 1
Tm Tm1 1 0.75000000 0.94949200 0.31257500 1
Tm Tm2 1 0.25000000 0.55050800 0.81257500 1
Tm Tm3 1 0.25000000 0.05050800 0.68742500 1
Zn Zn4 1 0.75000000 0.86992700 0.93642700 1
Zn Zn5 1 0.75000000 0.36992700 0.56357300 1
Zn Zn6 1 0.25000000 0.13007300 0.06357300 1
Zn Zn7 1 0.25000000 0.63007300 0.43642700 1
Pd Pd8 1 0.75000000 0.25518600 0.87698800 1
Pd Pd9 1 0.75000000 0.75518600 0.62301200 1
Pd Pd10 1 0.25000000 0.74481400 0.12301200 1
Pd Pd11 1 0.25000000 0.24481400 0.37698800 1
|
# generated using pymatgen
data_TmZnPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03158900
_cell_length_b 7.03633900
_cell_length_c 8.21039000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZnPd
_chemical_formula_sum 'Tm4 Zn4 Pd4'
_cell_volume 232.90928033
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.75000000 0.44949200 0.81257500 1.0
Tm Tm1 1 0.75000000 0.94949200 0.68742500 1.0
Tm Tm2 1 0.25000000 0.55050800 0.18742500 1.0
Tm Tm3 1 0.25000000 0.05050800 0.31257500 1.0
Zn Zn4 1 0.75000000 0.86992700 0.06357300 1.0
Zn Zn5 1 0.75000000 0.36992700 0.43642700 1.0
Zn Zn6 1 0.25000000 0.13007300 0.93642700 1.0
Zn Zn7 1 0.25000000 0.63007300 0.56357300 1.0
Pd Pd8 1 0.75000000 0.25518600 0.12301200 1.0
Pd Pd9 1 0.75000000 0.75518600 0.37698800 1.0
Pd Pd10 1 0.25000000 0.74481400 0.87698800 1.0
Pd Pd11 1 0.25000000 0.24481400 0.62301200 1.0
|
[
[
3.0236917500000002,
3.162778089788,
1.5388323457500006
],
[
3.02369175,
6.6809475897879995,
2.5663626542500007
],
[
1.0078972499999999,
3.873560910212,
6.671557654250001
],
[
1.00789725,
0.355391410212,
5.64402734575
],
[
3.02369175,
6.121101277253,
7.688430876530001
],
[
3.0236917500000002,
2.602931777253,
4.62715412347
],
[
1.00789725,
0.915237722747,
0.5219591234700002
],
[
1.0078972499999999,
4.433407222747,
3.5832358765300008
],
[
3.0236917500000002,
1.795575204054,
7.20041350532
],
[
3.02369175,
5.313744704054,
5.115171494680001
],
[
1.0078972499999999,
5.240763795946,
1.0099764946800003
],
[
1.00789725,
1.722594295946,
3.09521850532
]
] |
[
[
4.031589,
0,
2.4686362821638393e-16
],
[
-4.308515017032844e-16,
7.036339,
4.308515017032844e-16
],
[
0,
0,
8.21039
]
] |
[
69,
69,
69,
69,
30,
30,
30,
30,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.775027 | 0 | 0 | 62 | 62 |
[
"Pd",
"Tm",
"Zn"
] |
mp-703260
|
mp-703260
|
PbWO4
|
# generated using pymatgen
data_PbWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55795400
_cell_length_b 5.58789976
_cell_length_c 7.27813071
_cell_angle_alpha 112.00307834
_cell_angle_beta 112.42661122
_cell_angle_gamma 90.36399303
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbWO4
_chemical_formula_sum 'Pb2 W2 O8'
_cell_volume 190.76328600
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.62779300 0.87627000 0.24896600 1
Pb Pb1 1 0.36918700 0.12652300 0.75375800 1
W W2 1 0.12371500 0.37653300 0.24839400 1
W W3 1 0.87921700 0.61710800 0.74737400 1
O O4 1 0.26784200 0.42667600 0.07508500 1
O O5 1 0.08134800 0.69510300 0.41727800 1
O O6 1 0.66152300 0.76171200 0.57418900 1
O O7 1 0.71803400 0.57823100 0.91346000 1
O O8 1 0.33933000 0.21376300 0.40646000 1
O O9 1 0.19580400 0.84291400 0.90950400 1
O O10 1 0.79730400 0.16814200 0.09292300 1
O O11 1 0.93268900 0.29568900 0.59112900 1
|
# generated using pymatgen
data_PbWO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55795400
_cell_length_b 5.58789976
_cell_length_c 7.27813071
_cell_angle_alpha 112.00307834
_cell_angle_beta 112.42661122
_cell_angle_gamma 90.36399303
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbWO4
_chemical_formula_sum 'Pb2 W2 O8'
_cell_volume 190.76328602
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.62779300 0.87627000 0.24896600 1.0
Pb Pb1 1 0.36918700 0.12652300 0.75375800 1.0
W W2 1 0.12371500 0.37653300 0.24839400 1.0
W W3 1 0.87921700 0.61710800 0.74737400 1.0
O O4 1 0.26784200 0.42667600 0.07508500 1.0
O O5 1 0.08134800 0.69510300 0.41727800 1.0
O O6 1 0.66152300 0.76171200 0.57418900 1.0
O O7 1 0.71803400 0.57823100 0.91346000 1.0
O O8 1 0.33933000 0.21376300 0.40646000 1.0
O O9 1 0.19580400 0.84291400 0.90950400 1.0
O O10 1 0.79730400 0.16814200 0.09292300 1.0
O O11 1 0.93268900 0.29568900 0.59112900 1.0
|
[
[
2.434570729360685,
4.470463908030342,
-1.3536472804164035
],
[
1.7825560978457258,
0.6454819918925936,
4.438259357214836
],
[
0.2958008120431781,
1.9209572240090256,
0.757236086401918
],
[
3.960164115919034,
3.1482979462457785,
2.2832890427167274
],
[
0.991016789860807,
2.176771609689655,
-0.9147068093158007
],
[
-0.20935330452638345,
3.5462047928875977,
1.4092893030028584
],
[
2.711243378940728,
3.8860237190747235,
1.1816805833840012
],
[
3.1671543739311887,
2.949959277396571,
3.9152409775664636
],
[
1.5504341523896388,
1.090554026010579,
1.791246004041168
],
[
0.24528570647432155,
4.3002917075484595,
4.439638168236239
],
[
3.9444914947850362,
0.8578095135335432,
-1.3662766112544507
],
[
4.5249423248347,
1.5085156430113822,
1.7056420467139404
]
] |
[
[
5.137600072359204,
0,
-2.120358026987588
],
[
-0.9024371858741222,
5.1016968605913044,
-2.0935424514426426
],
[
0,
0,
7.27813071
]
] |
[
82,
82,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.000067 | 3.656 | 0.054074 | 1 | 1 |
[
"Pb",
"W",
"O"
] |
mp-1186671
|
mp-1186671
|
PmY3
|
# generated using pymatgen
data_PmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23878516
_cell_length_b 6.23878516
_cell_length_c 6.23878516
_cell_angle_alpha 131.89429253
_cell_angle_beta 131.89429253
_cell_angle_gamma 70.39603166
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmY3
_chemical_formula_sum 'Pm1 Y3'
_cell_volume 131.85413932
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.75000000 0.25000000 0.50000000 1
Y Y2 1 0.25000000 0.75000000 0.50000000 1
Y Y3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PmY3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08559800
_cell_length_b 5.08559800
_cell_length_c 10.19623200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmY3
_chemical_formula_sum 'Pm2 Y6'
_cell_volume 263.70827878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.75000000 1.0
Y Y3 1 0.00000000 0.50000000 0.75000000 1.0
Y Y4 1 0.50000000 0.50000000 0.00000000 1.0
Y Y5 1 0.00000000 0.50000000 0.25000000 1.0
Y Y6 1 0.50000000 0.00000000 0.25000000 1.0
Y Y7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.251722405407489,
1.137732456075422,
1.0466086675833886
],
[
0.4671375267190843,
3.413197368226266,
1.0466086675591355
],
[
1.8594299660632867,
2.275464912150844,
-2.072783912428738
]
] |
[
[
4.644014844751691,
0,
-2.0727839124044847
],
[
-0.925154912625118,
4.550929824301688,
-2.072783912452991
],
[
0,
0,
6.23878516
]
] |
[
61,
39,
39,
39
] |
[
1,
1,
1
] | 0.022815 | 0 | 0.022815 | 139 | 139 |
[
"Pm",
"Y"
] |
mp-556360
|
mp-556360
|
ZrCoF6
|
# generated using pymatgen
data_ZrCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73127779
_cell_length_b 5.73127779
_cell_length_c 5.73127741
_cell_angle_alpha 59.25765699
_cell_angle_beta 59.25765699
_cell_angle_gamma 59.25765564
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoF6
_chemical_formula_sum 'Zr1 Co1 F6'
_cell_volume 130.86808134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.25065900 0.69010000 0.80976900 1
F F3 1 0.80976900 0.25065900 0.69010000 1
F F4 1 0.30990000 0.19023100 0.74934100 1
F F5 1 0.19023100 0.74934100 0.30990000 1
F F6 1 0.74934100 0.30990000 0.19023100 1
F F7 1 0.69010000 0.80976900 0.25065900 1
|
# generated using pymatgen
data_ZrCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66684996
_cell_length_b 5.66684996
_cell_length_c 14.11695179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoF6
_chemical_formula_sum 'Zr3 Co3 F18'
_cell_volume 392.60424566
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.33333333 0.66666667 0.16666667 1.0
Zr Zr1 1 1.00000000 0.00000000 0.50000000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.83333333 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.66666667 0.33333333 0.33333333 1.0
Co Co5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.00048300 0.44040700 0.25017600 1.0
F F7 1 0.55959300 0.56007600 0.25017600 1.0
F F8 1 0.22674267 0.33381633 0.08315733 1.0
F F9 1 0.10707367 0.77325733 0.08315733 1.0
F F10 1 0.66618367 0.89292633 0.08315733 1.0
F F11 1 0.43992400 0.99951700 0.25017600 1.0
F F12 1 0.66714967 0.77374033 0.58350933 1.0
F F13 1 0.22625967 0.89340933 0.58350933 1.0
F F14 1 0.89340933 0.66714967 0.41649067 1.0
F F15 1 0.77374033 0.10659067 0.41649067 1.0
F F16 1 0.33285033 0.22625967 0.41649067 1.0
F F17 1 0.10659067 0.33285033 0.58350933 1.0
F F18 1 0.33381633 0.10707367 0.91684267 1.0
F F19 1 0.89292633 0.22674267 0.91684267 1.0
F F20 1 0.56007600 0.00048300 0.74982400 1.0
F F21 1 0.44040700 0.43992400 0.74982400 1.0
F F22 1 0.99951700 0.55959300 0.74982400 1.0
F F23 1 0.77325733 0.66618367 0.91684267 1.0
|
[
[
3.296071347455205,
2.317756122923071,
5.667211674609296
],
[
0,
0,
0
],
[
3.817017241061021,
1.1619328640315485,
4.065398223344192
],
[
2.583999307982768,
3.753694115806584,
4.400659659044366
],
[
1.453428876518068,
1.4365452449877194,
5.702637662836146
],
[
4.0081433869276415,
0.8818181300395574,
6.933763690174225
],
[
2.77512545384939,
3.4735793818145946,
7.2690251258744
],
[
5.1387138183923415,
3.1989670008584232,
5.631785686382445
]
] |
[
[
4.925888447590169,
0,
2.801572969609296
],
[
1.6662542473202409,
4.635512245846142,
2.801572969609296
],
[
0,
0,
5.73127741
]
] |
[
40,
27,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.4093 | 0 | 0 | 148 | 148 |
[
"Co",
"F",
"Zr"
] |
mp-558781
|
mp-558781
|
ScTaO4
|
# generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74907700
_cell_length_b 4.84802100
_cell_length_c 5.15524573
_cell_angle_alpha 88.51443765
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTaO4
_chemical_formula_sum 'Sc2 Ta2 O8'
_cell_volume 143.63689013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.32290500 0.50000000 0.25000000 1
Sc Sc1 1 0.67709500 0.50000000 0.75000000 1
Ta Ta2 1 0.82275300 0.00000000 0.25000000 1
Ta Ta3 1 0.17724700 0.00000000 0.75000000 1
O O4 1 0.10733600 0.78254700 0.43524000 1
O O5 1 0.61648900 0.73513500 0.40503700 1
O O6 1 0.10733600 0.21745300 0.06476000 1
O O7 1 0.38351100 0.26486500 0.59496300 1
O O8 1 0.61648900 0.26486500 0.09496300 1
O O9 1 0.89266400 0.78254700 0.93524000 1
O O10 1 0.38351100 0.73513500 0.90503700 1
O O11 1 0.89266400 0.21745300 0.56476000 1
|
# generated using pymatgen
data_ScTaO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84802100
_cell_length_b 5.74907700
_cell_length_c 5.15524573
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.48556235
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScTaO4
_chemical_formula_sum 'Sc2 Ta2 O8'
_cell_volume 143.63689006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.67709500 0.25000000 1.0
Sc Sc1 1 0.50000000 0.32290500 0.75000000 1.0
Ta Ta2 1 0.00000000 0.17724700 0.25000000 1.0
Ta Ta3 1 0.00000000 0.82275300 0.75000000 1.0
O O4 1 0.21745300 0.89266400 0.43524000 1.0
O O5 1 0.26486500 0.38351100 0.40503700 1.0
O O6 1 0.78254700 0.89266400 0.06476000 1.0
O O7 1 0.73513500 0.61648900 0.59496300 1.0
O O8 1 0.73513500 0.38351100 0.09496300 1.0
O O9 1 0.21745300 0.10733600 0.93524000 1.0
O O10 1 0.26486500 0.61648900 0.90503700 1.0
O O11 1 0.78254700 0.10733600 0.56476000 1.0
|
[
[
2.3905980000746463,
1.2883782493473879,
3.892671291315
],
[
2.3237730002239396,
3.865134748042164,
1.8564057086850003
],
[
-0.03341249992535332,
1.2883782493473879,
1.0190066510190003
],
[
-0.10023749977605997,
3.865134748042164,
4.730070348981
],
[
0.9960468846429567,
2.2430149969838284,
5.131994071128
],
[
1.2299378872359386,
2.087363443923672,
2.204834269347
],
[
3.7851491155063357,
0.33374150171094735,
5.131994071128
],
[
3.4844331130626474,
3.0661495534658805,
3.5442427306530004
],
[
3.551258112913354,
0.48939305477110406,
2.204834269347
],
[
0.9292218847922501,
4.819771495678604,
0.6170829288719997
],
[
1.1631128873852319,
4.664119942618448,
3.544242730653
],
[
3.7183241156556295,
2.9104980004057235,
0.6170829288719997
]
] |
[
[
4.848020999999999,
0,
2.968556699924575e-16
],
[
-0.13364999970141328,
5.1535129973895515,
3.15667759103128e-16
],
[
0,
0,
5.749077
]
] |
[
21,
21,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.653247 | 4.0277 | 0 | 13 | 13 |
[
"Sc",
"Ta",
"O"
] |
mp-1103310
|
mp-1103310
|
NbPRu
|
# generated using pymatgen
data_NbPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75888700
_cell_length_b 6.36343600
_cell_length_c 7.20949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPRu
_chemical_formula_sum 'Nb4 P4 Ru4'
_cell_volume 172.44715609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.02385200 0.82689300 1
Nb Nb1 1 0.25000000 0.52385200 0.67310700 1
Nb Nb2 1 0.75000000 0.97614800 0.17310700 1
Nb Nb3 1 0.75000000 0.47614800 0.32689300 1
P P4 1 0.25000000 0.26824900 0.12252600 1
P P5 1 0.25000000 0.76824900 0.37747400 1
P P6 1 0.75000000 0.73175100 0.87747400 1
P P7 1 0.75000000 0.23175100 0.62252600 1
Ru Ru8 1 0.25000000 0.14456700 0.43687500 1
Ru Ru9 1 0.25000000 0.64456700 0.06312500 1
Ru Ru10 1 0.75000000 0.85543300 0.56312500 1
Ru Ru11 1 0.75000000 0.35543300 0.93687500 1
|
# generated using pymatgen
data_NbPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75888700
_cell_length_b 6.36343600
_cell_length_c 7.20949900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPRu
_chemical_formula_sum 'Nb4 P4 Ru4'
_cell_volume 172.44715609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.25000000 0.02385200 0.17310700 1.0
Nb Nb1 1 0.25000000 0.52385200 0.32689300 1.0
Nb Nb2 1 0.75000000 0.97614800 0.82689300 1.0
Nb Nb3 1 0.75000000 0.47614800 0.67310700 1.0
P P4 1 0.25000000 0.26824900 0.87747400 1.0
P P5 1 0.25000000 0.76824900 0.62252600 1.0
P P6 1 0.75000000 0.73175100 0.12252600 1.0
P P7 1 0.75000000 0.23175100 0.37747400 1.0
Ru Ru8 1 0.25000000 0.14456700 0.56312500 1.0
Ru Ru9 1 0.25000000 0.64456700 0.93687500 1.0
Ru Ru10 1 0.75000000 0.85543300 0.43687500 1.0
Ru Ru11 1 0.75000000 0.35543300 0.06312500 1.0
|
[
[
0.93972175,
0.15178067547200003,
5.961484256607
],
[
0.9397217499999998,
3.3334986754719997,
4.8527642433930005
],
[
2.8191652499999997,
6.211655324528,
1.2480147433930007
],
[
2.81916525,
3.0299373245280004,
2.3567347566070005
],
[
0.9397217499999999,
1.7069853435640001,
0.8833510744740002
],
[
0.9397217499999997,
4.888703343564,
2.7213984255260004
],
[
2.8191652499999997,
4.656450656436,
6.3261479255260005
],
[
2.81916525,
1.4747326564360002,
4.488100574474
],
[
0.9397217499999999,
0.919942852212,
3.149649875625
],
[
0.9397217499999998,
4.101660852212,
0.45509962437500034
],
[
2.8191652499999997,
5.443493147788,
4.059849124375001
],
[
2.81916525,
2.261775147788,
6.754399375625001
]
] |
[
[
3.758887,
0,
2.3016544664532984e-16
],
[
-3.8964807644895184e-16,
6.363436,
3.8964807644895184e-16
],
[
0,
0,
7.209499
]
] |
[
41,
41,
41,
41,
15,
15,
15,
15,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.838326 | 0 | 0 | 62 | 62 |
[
"Nb",
"P",
"Ru"
] |
mp-569715
|
mp-569715
|
CuBi(PSe3)2
|
# generated using pymatgen
data_CuBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61234050
_cell_length_b 6.61234050
_cell_length_c 14.73771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000504
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBi(PSe3)2
_chemical_formula_sum 'Cu2 Bi2 P4 Se12'
_cell_volume 558.04733082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.75000000 1
Cu Cu1 1 0.00000000 0.00000000 0.25000000 1
Bi Bi2 1 0.33333300 0.66666700 0.75000000 1
Bi Bi3 1 0.66666700 0.33333300 0.25000000 1
P P4 1 0.66666700 0.33333300 0.82743700 1
P P5 1 0.66666700 0.33333300 0.67256300 1
P P6 1 0.33333300 0.66666700 0.17256300 1
P P7 1 0.33333300 0.66666700 0.32743700 1
Se Se8 1 0.67496400 0.96901100 0.13231500 1
Se Se9 1 0.70595200 0.03098900 0.63231500 1
Se Se10 1 0.03098900 0.32503600 0.36768500 1
Se Se11 1 0.96901100 0.29404800 0.86768500 1
Se Se12 1 0.29404800 0.96901100 0.36768500 1
Se Se13 1 0.32503600 0.03098900 0.86768500 1
Se Se14 1 0.70595200 0.67496400 0.86768500 1
Se Se15 1 0.03098900 0.70595200 0.13231500 1
Se Se16 1 0.96901100 0.67496400 0.63231500 1
Se Se17 1 0.29404800 0.32503600 0.13231500 1
Se Se18 1 0.32503600 0.29404800 0.63231500 1
Se Se19 1 0.67496400 0.70595200 0.36768500 1
|
# generated using pymatgen
data_CuBi(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61234050
_cell_length_b 6.61234050
_cell_length_c 14.73771000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBi(PSe3)2
_chemical_formula_sum 'Cu2 Bi2 P4 Se12'
_cell_volume 558.04735854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.75000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi2 1 0.33333333 0.66666667 0.75000000 1.0
Bi Bi3 1 0.66666667 0.33333333 0.25000000 1.0
P P4 1 0.66666667 0.33333333 0.82743700 1.0
P P5 1 0.66666667 0.33333333 0.67256300 1.0
P P6 1 0.33333333 0.66666667 0.17256300 1.0
P P7 1 0.33333333 0.66666667 0.32743700 1.0
Se Se8 1 0.67496400 0.96901100 0.13231500 1.0
Se Se9 1 0.70595300 0.03098900 0.63231500 1.0
Se Se10 1 0.03098900 0.32503600 0.36768500 1.0
Se Se11 1 0.96901100 0.29404700 0.86768500 1.0
Se Se12 1 0.29404700 0.96901100 0.36768500 1.0
Se Se13 1 0.32503600 0.03098900 0.86768500 1.0
Se Se14 1 0.70595300 0.67496400 0.86768500 1.0
Se Se15 1 0.03098900 0.70595300 0.13231500 1.0
Se Se16 1 0.96901100 0.67496400 0.63231500 1.0
Se Se17 1 0.29404700 0.32503600 0.13231500 1.0
Se Se18 1 0.32503600 0.29404700 0.63231500 1.0
Se Se19 1 0.67496400 0.70595300 0.36768500 1.0
|
[
[
0,
0,
3.6844275
],
[
0,
0,
11.0532825
],
[
3.306169998137357,
1.9088183322952177,
3.6844275000000013
],
[
-6.887949468671964e-16,
3.8176366645904363,
11.053282500000002
],
[
-6.887949468671964e-16,
3.8176366645904363,
2.5431834507300013
],
[
-6.887949468671964e-16,
3.8176366645904363,
4.825671549270001
],
[
3.306169998137357,
1.9088183322952177,
12.194526549270002
],
[
3.306169998137357,
1.9088183322952177,
9.912038450730002
],
[
1.1770791735868524,
1.6838469124692352,
12.787689901350001
],
[
0.8697177735400148,
1.861309752822723,
5.4188349013499995
],
[
5.435260822687861,
1.6838469124692355,
9.31887509865
],
[
-0.8697177735400149,
1.861309752822723,
1.9500200986499996
],
[
2.4364522245973417,
3.865145244062931,
9.31887509865
],
[
2.129090824550505,
4.042608084416418,
1.9500200986499994
],
[
-1.259373051010491,
5.549003609442161,
1.9500200986500003
],
[
4.175887771677371,
3.8651452440629313,
12.787689901350003
],
[
-2.1290908245505054,
4.042608084416418,
5.418834901350001
],
[
4.565543049147847,
0.17745138744349268,
12.787689901350001
],
[
1.2593730510104886,
5.549003609442161,
5.41883490135
],
[
2.046796947126867,
0.1774513874434927,
9.31887509865
]
] |
[
[
6.612339996274715,
0,
1.8731234726683947e-15
],
[
-3.3061699981373587,
5.7264549968856535,
4.048890814098705e-16
],
[
0,
0,
14.73771
]
] |
[
29,
29,
83,
83,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.439957 | 0.6922 | 0.012584 | 163 | 163 |
[
"Bi",
"Cu",
"P",
"Se"
] |
mp-27546
|
mp-27546
|
CaClF
|
# generated using pymatgen
data_CaClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91446200
_cell_length_b 3.91446200
_cell_length_c 6.92565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaClF
_chemical_formula_sum 'Ca2 Cl2 F2'
_cell_volume 106.12185389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.80568000 1
Ca Ca1 1 0.50000000 0.00000000 0.19432000 1
Cl Cl2 1 0.50000000 0.00000000 0.64460600 1
Cl Cl3 1 0.00000000 0.50000000 0.35539400 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CaClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91446200
_cell_length_b 3.91446200
_cell_length_c 6.92565200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaClF
_chemical_formula_sum 'Ca2 Cl2 F2'
_cell_volume 106.12185389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.80568000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.19432000 1.0
Cl Cl2 1 0.50000000 0.00000000 0.64460600 1.0
Cl Cl3 1 0.00000000 0.50000000 0.35539400 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.1984583396709866e-16,
1.957231,
5.57985930336
],
[
1.957231,
0,
1.3457926966400002
],
[
1.957231,
0,
4.464316833112
],
[
-1.1984583396709866e-16,
1.957231,
2.4613351668880004
],
[
1.9572309999999997,
1.957231,
2.3969166793419733e-16
],
[
0,
0,
0
]
] |
[
[
3.914462,
0,
2.3969166793419733e-16
],
[
-2.3969166793419733e-16,
3.914462,
2.3969166793419733e-16
],
[
0,
0,
6.925652
]
] |
[
20,
20,
17,
17,
9,
9
] |
[
1,
1,
1
] | -3.505498 | 5.6751 | 0.008392 | 129 | 129 |
[
"Ca",
"Cl",
"F"
] |
mp-1232397
|
mp-1232397
|
ZnCu2SiSe4
|
# generated using pymatgen
data_ZnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85117012
_cell_length_b 6.85117012
_cell_length_c 6.85117012
_cell_angle_alpha 131.83448974
_cell_angle_beta 131.83448974
_cell_angle_gamma 70.49055828
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SiSe4
_chemical_formula_sum 'Zn1 Cu2 Si1 Se4'
_cell_volume 174.92420143
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.86181400 0.86181400 0.47257200 1
Se Se5 1 0.38924200 0.38924200 0.52742800 1
Se Se6 1 0.61075800 0.13818600 0.00000000 1
Se Se7 1 0.13818600 0.61075800 0.00000000 1
|
# generated using pymatgen
data_ZnCu2SiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59131800
_cell_length_b 5.59131800
_cell_length_c 11.19055200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2SiSe4
_chemical_formula_sum 'Zn2 Cu4 Si2 Se8'
_cell_volume 349.84840301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.00000000 1.0
Si Si7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.26371400 0.73628600 0.87447200 1.0
Se Se9 1 0.73628600 0.26371400 0.87447200 1.0
Se Se10 1 0.23628600 0.23628600 0.62552800 1.0
Se Se11 1 0.76371400 0.76371400 0.62552800 1.0
Se Se12 1 0.76371400 0.23628600 0.37447200 1.0
Se Se13 1 0.23628600 0.76371400 0.37447200 1.0
Se Se14 1 0.73628600 0.73628600 0.12552800 1.0
Se Se15 1 0.26371400 0.26371400 0.12552800 1.0
|
[
[
0,
0,
0
],
[
0.5113298713212291,
3.751300710708252,
1.1440158945256513
],
[
3.5735320268586963,
1.2504335702360843,
1.1440158947650816
],
[
2.042430949089962,
2.5008671404721685,
-2.2815691653546337
],
[
4.002306490491344,
1.9468850549833352,
-1.1343434279720386
],
[
1.1080844963980403,
4.310564627597762,
-1.1343434281983344
],
[
2.494862083208575,
3.0548492259610014,
2.3441695137659506
],
[
0.5644707262618911,
0.6911696533465743,
4.50058092098589
]
] |
[
[
5.104633104627429,
0,
-2.2815691651152026
],
[
-1.0197712064475042,
5.001734280944336,
-2.281569165594064
],
[
0,
0,
6.85117012
]
] |
[
30,
29,
29,
14,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.632208 | 0.3022 | 0.005325 | 121 | 121 |
[
"Cu",
"Se",
"Si",
"Zn"
] |
mp-752957
|
mp-752957
|
Li4CrSb(WO6)2
|
# generated using pymatgen
data_Li4CrSb(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17304100
_cell_length_b 5.43705650
_cell_length_c 7.50392223
_cell_angle_alpha 93.92054845
_cell_angle_beta 90.03582551
_cell_angle_gamma 90.04248928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrSb(WO6)2
_chemical_formula_sum 'Li4 Cr1 Sb1 W2 O12'
_cell_volume 210.56217314
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00285700 0.57950400 0.73360800 1
Li Li1 1 0.49643100 0.06316300 0.19365500 1
Li Li2 1 0.99641900 0.56761100 0.20109500 1
Li Li3 1 0.50400400 0.01835200 0.75635000 1
Cr Cr4 1 0.00094000 0.00204600 0.00116900 1
Sb Sb5 1 0.49918300 0.50189400 0.49760000 1
W W6 1 0.99738200 0.00484500 0.49991100 1
W W7 1 0.50193300 0.49914700 0.99817400 1
O O8 1 0.30590500 0.80762800 0.57289900 1
O O9 1 0.11674500 0.99274400 0.26110900 1
O O10 1 0.31652300 0.19260300 0.95208900 1
O O11 1 0.18620000 0.30692100 0.57011800 1
O O12 1 0.79483600 0.30534800 0.06187900 1
O O13 1 0.36918300 0.48959200 0.25131000 1
O O14 1 0.62680300 0.48798800 0.74814300 1
O O15 1 0.19824700 0.68470500 0.95067300 1
O O16 1 0.82083300 0.68217600 0.43861300 1
O O17 1 0.69481600 0.79316300 0.05943600 1
O O18 1 0.88706600 0.98436700 0.74249200 1
O O19 1 0.68369300 0.17860700 0.43847600 1
|
# generated using pymatgen
data_Li4CrSb(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17304100
_cell_length_b 5.43705650
_cell_length_c 7.50392223
_cell_angle_alpha 93.92054845
_cell_angle_beta 90.03582551
_cell_angle_gamma 90.04248928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CrSb(WO6)2
_chemical_formula_sum 'Li4 Cr1 Sb1 W2 O12'
_cell_volume 210.56217323
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00285700 0.57950400 0.73360800 1.0
Li Li1 1 0.49643100 0.06316300 0.19365500 1.0
Li Li2 1 0.99641900 0.56761100 0.20109500 1.0
Li Li3 1 0.50400400 0.01835200 0.75635000 1.0
Cr Cr4 1 0.00094000 0.00204600 0.00116900 1.0
Sb Sb5 1 0.49918300 0.50189400 0.49760000 1.0
W W6 1 0.99738200 0.00484500 0.49991100 1.0
W W7 1 0.50193300 0.49914700 0.99817400 1.0
O O8 1 0.30590500 0.80762800 0.57289900 1.0
O O9 1 0.11674500 0.99274400 0.26110900 1.0
O O10 1 0.31652300 0.19260300 0.95208900 1.0
O O11 1 0.18620000 0.30692100 0.57011800 1.0
O O12 1 0.79483600 0.30534800 0.06187900 1.0
O O13 1 0.36918300 0.48959200 0.25131000 1.0
O O14 1 0.62680300 0.48798800 0.74814300 1.0
O O15 1 0.19824700 0.68470500 0.95067300 1.0
O O16 1 0.82083300 0.68217600 0.43861300 1.0
O O17 1 0.69481600 0.79316300 0.05943600 1.0
O O18 1 0.88706600 0.98436700 0.74249200 1.0
O O19 1 0.68369300 0.17860700 0.43847600 1.0
|
[
[
0.01657255743273622,
2.2809095481443733,
1.8426753873408288
],
[
2.5720525047868863,
5.081714114652531,
5.70408827603537
],
[
5.156359231790179,
2.345421118423475,
5.83740406146978
],
[
2.6114190306794423,
5.32478381748418,
1.46503483576115
],
[
0.009118377820079593,
5.413232961095635,
7.124165408037265
],
[
2.584417766491305,
2.7018918881226015,
3.5864150714660754
],
[
5.163740754115005,
5.39805025822746,
3.3859078055283205
],
[
2.598655340891587,
2.71679252577136,
-0.17086559263000073
],
[
1.5832791576292964,
1.0434894305668299,
3.134408179104379
],
[
0.6039574963024615,
0.039358946770803205,
5.5422608133222
],
[
1.6408292366917603,
4.379588691552649,
0.06039570925154434
],
[
0.9661756433807746,
3.7594900039913677,
2.9687523800674134
],
[
4.114680717950484,
3.768022476878699,
6.7839222217357875
],
[
1.9119750291587632,
2.7686220098390315,
5.429562335773028
],
[
3.244660431232652,
2.7773226369917836,
1.701603146254582
],
[
1.0268842169275199,
1.7102644876102988,
0.2535768105397106
],
[
4.247557276150087,
1.7239826210699682,
4.097108869759512
],
[
3.595192997897936,
1.1219523805447331,
6.983275216058315
],
[
4.588894556740115,
0.08479856875247567,
1.9293777343043415
],
[
3.540274014539989,
4.455507630224667,
3.9104923618890797
]
] |
[
[
5.173039988757279,
0,
0.003234563201249074
],
[
0.004264445285702297,
5.424331142613422,
-0.371748374539582
],
[
0,
0,
7.50392223
]
] |
[
3,
3,
3,
3,
24,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.247669 | 1.5708 | 0.037212 | 1 | 1 |
[
"Cr",
"Li",
"O",
"Sb",
"W"
] |
mp-1102721
|
mp-1102721
|
LaTa2CuClO7
|
# generated using pymatgen
data_LaTa2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91520000
_cell_length_b 3.91520000
_cell_length_c 11.76277700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2CuClO7
_chemical_formula_sum 'La1 Ta2 Cu1 Cl1 O7'
_cell_volume 180.30915068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.80930400 1
Ta Ta2 1 0.50000000 0.50000000 0.19069600 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.00000000 0.84569700 1
O O6 1 0.00000000 0.50000000 0.84569700 1
O O7 1 0.50000000 0.00000000 0.15430300 1
O O8 1 0.00000000 0.50000000 0.15430300 1
O O9 1 0.50000000 0.50000000 0.65627100 1
O O10 1 0.50000000 0.50000000 0.34372900 1
O O11 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_LaTa2CuClO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91520000
_cell_length_b 3.91520000
_cell_length_c 11.76277700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTa2CuClO7
_chemical_formula_sum 'La1 Ta2 Cu1 Cl1 O7'
_cell_volume 180.30915068
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.80930400 1.0
Ta Ta2 1 0.50000000 0.50000000 0.19069600 1.0
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.84569700 1.0
O O6 1 0.00000000 0.50000000 0.84569700 1.0
O O7 1 0.50000000 0.00000000 0.15430300 1.0
O O8 1 0.00000000 0.50000000 0.15430300 1.0
O O9 1 0.50000000 0.50000000 0.65627100 1.0
O O10 1 0.50000000 0.50000000 0.34372900 1.0
O O11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9575999999999998,
1.9576,
9.519662477208
],
[
1.9575999999999998,
1.9576,
2.243114522792
],
[
1.9575999999999998,
1.9576,
5.8813885
],
[
0,
0,
5.8813885
],
[
1.9576,
0,
9.947745220569
],
[
-1.1986842870054293e-16,
1.9576,
9.947745220569
],
[
1.9576,
0,
1.815031779431
],
[
-1.1986842870054293e-16,
1.9576,
1.815031779431
],
[
1.9575999999999998,
1.9576,
7.719569424567001
],
[
1.9575999999999998,
1.9576,
4.043207575433001
],
[
1.9575999999999998,
1.9576,
2.3973685740108587e-16
]
] |
[
[
3.9152,
0,
2.3973685740108587e-16
],
[
-2.3973685740108587e-16,
3.9152,
2.3973685740108587e-16
],
[
0,
0,
11.762777
]
] |
[
57,
73,
73,
29,
17,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.973013 | 0 | 0.058872 | 123 | 123 |
[
"Cl",
"Cu",
"La",
"O",
"Ta"
] |
mp-777409
|
mp-777409
|
Mn6O5F7
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64884000
_cell_length_b 5.70497975
_cell_length_c 7.95124372
_cell_angle_alpha 86.92211851
_cell_angle_beta 89.12974736
_cell_angle_gamma 88.68444698
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 210.49893852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.49660100 0.49976800 0.00542100 1
Mn Mn1 1 0.52675000 0.81033500 0.64774900 1
Mn Mn2 1 0.50071800 0.17071800 0.33747500 1
Mn Mn3 1 0.00059500 0.34800400 0.69713900 1
Mn Mn4 1 0.97920200 0.66396300 0.31375600 1
Mn Mn5 1 0.00496100 0.99609100 0.99664800 1
O O6 1 0.81678500 0.71502400 0.09157500 1
O O7 1 0.69137200 0.52594100 0.78061300 1
O O8 1 0.69628600 0.87884500 0.41971100 1
O O9 1 0.31602500 0.46366600 0.23423800 1
O O10 1 0.19306400 0.28092400 0.90783300 1
F F11 1 0.79641200 0.36264400 0.45794000 1
F F12 1 0.79208700 0.03047900 0.77003100 1
F F13 1 0.71894100 0.19907800 0.10930500 1
F F14 1 0.28846200 0.14229500 0.57738100 1
F F15 1 0.29121700 0.79880600 0.87837100 1
F F16 1 0.17512400 0.63899800 0.54876400 1
F F17 1 0.21539900 0.97442200 0.22605200 1
|
# generated using pymatgen
data_Mn6O5F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64884000
_cell_length_b 5.70497975
_cell_length_c 7.95124372
_cell_angle_alpha 86.92211851
_cell_angle_beta 89.12974736
_cell_angle_gamma 88.68444698
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O5F7
_chemical_formula_sum 'Mn6 O5 F7'
_cell_volume 210.49893830
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.49660100 0.49976800 0.00542100 1.0
Mn Mn1 1 0.52675000 0.81033500 0.64774900 1.0
Mn Mn2 1 0.50071800 0.17071800 0.33747500 1.0
Mn Mn3 1 0.00059500 0.34800400 0.69713900 1.0
Mn Mn4 1 0.97920200 0.66396300 0.31375600 1.0
Mn Mn5 1 0.00496100 0.99609100 0.99664800 1.0
O O6 1 0.81678500 0.71502400 0.09157500 1.0
O O7 1 0.69137200 0.52594100 0.78061300 1.0
O O8 1 0.69628600 0.87884500 0.41971100 1.0
O O9 1 0.31602500 0.46366600 0.23423800 1.0
O O10 1 0.19306400 0.28092400 0.90783300 1.0
F F11 1 0.79641200 0.36264400 0.45794000 1.0
F F12 1 0.79208700 0.03047900 0.77003100 1.0
F F13 1 0.71894100 0.19907800 0.10930500 1.0
F F14 1 0.28846200 0.14229500 0.57738100 1.0
F F15 1 0.29121700 0.79880600 0.87837100 1.0
F F16 1 0.17512400 0.63899800 0.54876400 1.0
F F17 1 0.21539900 0.97442200 0.22605200 1.0
|
[
[
2.371493557100484,
2.8463531822012245,
0.2312560525548159
],
[
2.550872655095831,
4.615140637053652,
5.435823963371637
],
[
2.3490580728424573,
0.9722985916645898,
2.7709946344460206
],
[
0.04673296151497147,
1.9820042356028296,
5.649764475885925
],
[
4.635514187323225,
3.7815010122974493,
2.767274128261059
],
[
0.14890750372692488,
5.673085887075603,
8.230063409964826
],
[
3.8870017387846216,
4.072311227910247,
1.0048319684591018
],
[
3.2801550571059725,
2.9954175517441977,
6.41676615793029
],
[
3.3475831141679984,
5.005328997478101,
3.6555946956546275
],
[
1.5275602879583452,
2.6407396923742876,
2.026827031112824
],
[
0.9329123762668057,
1.599960224257449,
7.318085664493689
],
[
3.7477817565086387,
2.065384145055668,
3.8085100657341906
],
[
3.685711739190974,
0.17358854236427926,
6.1879677161643745
],
[
3.367007900910098,
1.1338186894844315,
0.9808547451761943
],
[
1.358836713874545,
0.8104196868573483,
4.65485233663486
],
[
1.4545871364457772,
4.549478958359542,
7.249393748475435
],
[
0.894761282659948,
3.6393166243541364,
4.571458840141296
],
[
1.1243495662462972,
5.549673369457191,
2.111087663369132
]
] |
[
[
4.648303769282729,
0,
0.07060746470430593
],
[
0.12634113622903256,
5.695349006341392,
0.3063193777294122
],
[
0,
0,
7.95124372
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.412688 | 0.0077 | 0.071264 | 1 | 1 |
[
"F",
"Mn",
"O"
] |
mp-1228084
|
mp-1228084
|
Ba4Sc2Cu2O9
|
# generated using pymatgen
data_Ba4Sc2Cu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06785037
_cell_length_b 9.03654763
_cell_length_c 5.92674329
_cell_angle_alpha 71.17727849
_cell_angle_beta 70.60539670
_cell_angle_gamma 38.21732481
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Sc2Cu2O9
_chemical_formula_sum 'Ba4 Sc2 Cu2 O9'
_cell_volume 281.80532450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.87796500 0.38824000 0.12203500 1
Ba Ba1 1 0.38824000 0.87796500 0.61176000 1
Ba Ba2 1 0.61176000 0.12203500 0.38824000 1
Ba Ba3 1 0.12203500 0.61176000 0.87796500 1
Sc Sc4 1 0.50000000 0.00000000 0.00000000 1
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.72651600 0.27348400 0.72651600 1
Cu Cu7 1 0.27348400 0.72651600 0.27348400 1
O O8 1 0.87480400 0.34902300 0.65097700 1
O O9 1 0.34902300 0.87480400 0.12519600 1
O O10 1 0.65097700 0.12519600 0.87480400 1
O O11 1 0.12519600 0.65097700 0.34902300 1
O O12 1 0.74760200 0.74760200 0.25239800 1
O O13 1 0.25239800 0.25239800 0.74760200 1
O O14 1 0.25000000 0.25000000 0.25000000 1
O O15 1 0.75000000 0.75000000 0.75000000 1
O O16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba4Sc2Cu2O9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.31379200
_cell_length_b 8.44902400
_cell_length_c 16.04735601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4Sc2Cu2O9
_chemical_formula_sum 'Ba16 Sc8 Cu8 O36'
_cell_volume 1127.22129930
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25513750 0.00000000 0.13310250 1.0
Ba Ba1 1 0.74486250 0.00000000 0.13310250 1.0
Ba Ba2 1 0.75513750 0.00000000 0.36689750 1.0
Ba Ba3 1 0.24486250 0.00000000 0.36689750 1.0
Ba Ba4 1 0.25513750 0.50000000 0.63310250 1.0
Ba Ba5 1 0.74486250 0.50000000 0.63310250 1.0
Ba Ba6 1 0.75513750 0.50000000 0.86689750 1.0
Ba Ba7 1 0.24486250 0.50000000 0.86689750 1.0
Ba Ba8 1 0.75513750 0.00000000 0.63310250 1.0
Ba Ba9 1 0.24486250 0.00000000 0.63310250 1.0
Ba Ba10 1 0.25513750 0.00000000 0.86689750 1.0
Ba Ba11 1 0.74486250 0.00000000 0.86689750 1.0
Ba Ba12 1 0.75513750 0.50000000 0.13310250 1.0
Ba Ba13 1 0.24486250 0.50000000 0.13310250 1.0
Ba Ba14 1 0.25513750 0.50000000 0.36689750 1.0
Ba Ba15 1 0.74486250 0.50000000 0.36689750 1.0
Sc Sc16 1 0.00000000 0.25000000 0.25000000 1.0
Sc Sc17 1 0.00000000 0.75000000 0.25000000 1.0
Sc Sc18 1 0.00000000 0.75000000 0.75000000 1.0
Sc Sc19 1 0.00000000 0.25000000 0.75000000 1.0
Sc Sc20 1 0.50000000 0.25000000 0.75000000 1.0
Sc Sc21 1 0.50000000 0.75000000 0.75000000 1.0
Sc Sc22 1 0.50000000 0.75000000 0.25000000 1.0
Sc Sc23 1 0.50000000 0.25000000 0.25000000 1.0
Cu Cu24 1 0.50000000 0.22651600 0.00000000 1.0
Cu Cu25 1 0.50000000 0.77348400 0.00000000 1.0
Cu Cu26 1 0.50000000 0.72651600 0.50000000 1.0
Cu Cu27 1 0.50000000 0.27348400 0.50000000 1.0
Cu Cu28 1 0.00000000 0.22651600 0.50000000 1.0
Cu Cu29 1 0.00000000 0.77348400 0.50000000 1.0
Cu Cu30 1 0.00000000 0.72651600 0.00000000 1.0
Cu Cu31 1 0.00000000 0.27348400 0.00000000 1.0
O O32 1 0.50000000 0.26289050 0.11191350 1.0
O O33 1 0.50000000 0.73710950 0.11191350 1.0
O O34 1 0.00000000 0.26289050 0.38808650 1.0
O O35 1 0.00000000 0.73710950 0.38808650 1.0
O O36 1 0.50000000 0.00000000 0.24760200 1.0
O O37 1 0.00000000 0.00000000 0.25239800 1.0
O O38 1 0.25000000 0.25000000 0.25000000 1.0
O O39 1 0.25000000 0.75000000 0.25000000 1.0
O O40 1 0.50000000 0.00000000 0.00000000 1.0
O O41 1 0.50000000 0.76289050 0.61191350 1.0
O O42 1 0.50000000 0.23710950 0.61191350 1.0
O O43 1 0.00000000 0.76289050 0.88808650 1.0
O O44 1 0.00000000 0.23710950 0.88808650 1.0
O O45 1 0.50000000 0.50000000 0.74760200 1.0
O O46 1 0.00000000 0.50000000 0.75239800 1.0
O O47 1 0.25000000 0.75000000 0.75000000 1.0
O O48 1 0.25000000 0.25000000 0.75000000 1.0
O O49 1 0.50000000 0.50000000 0.50000000 1.0
O O50 1 0.00000000 0.26289050 0.61191350 1.0
O O51 1 0.00000000 0.73710950 0.61191350 1.0
O O52 1 0.50000000 0.26289050 0.88808650 1.0
O O53 1 0.50000000 0.73710950 0.88808650 1.0
O O54 1 0.00000000 0.00000000 0.74760200 1.0
O O55 1 0.50000000 0.00000000 0.75239800 1.0
O O56 1 0.75000000 0.25000000 0.75000000 1.0
O O57 1 0.75000000 0.75000000 0.75000000 1.0
O O58 1 0.00000000 0.00000000 0.50000000 1.0
O O59 1 0.00000000 0.76289050 0.11191350 1.0
O O60 1 0.00000000 0.23710950 0.11191350 1.0
O O61 1 0.50000000 0.76289050 0.38808650 1.0
O O62 1 0.50000000 0.23710950 0.38808650 1.0
O O63 1 0.00000000 0.50000000 0.24760200 1.0
O O64 1 0.50000000 0.50000000 0.25239800 1.0
O O65 1 0.75000000 0.75000000 0.25000000 1.0
O O66 1 0.75000000 0.25000000 0.25000000 1.0
O O67 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
4.26423243453416,
4.8806459950729275,
-0.9521342261003441
],
[
1.8856624129476027,
2.1582432114345256,
0.9207806854122064
],
[
2.971287960397758,
3.40080070839477,
4.291345255859318
],
[
0.5927179388112006,
0.6783979247563687,
6.164260167371869
],
[
2.8048946371223056,
2.52537454186188e-17,
3.5621683926815972
],
[
-0.3764194504496253,
2.7795219599146477,
3.562168392954165
],
[
3.869712270393569,
1.5203095673705953,
-1.9122108444877177
],
[
0.9872381029517934,
4.0387343524587,
7.124336785759245
],
[
4.644708004557723,
1.9402341860305805,
-0.317591914789052
],
[
1.299359000002409,
4.863073857242347,
-0.3175919145024315
],
[
3.557591373342952,
0.6959700625869483,
5.529717855773956
],
[
0.2122423687876364,
3.618809733798715,
5.529717856060578
],
[
3.631065813013738,
4.155952352552221,
1.615789229229735
],
[
1.2258845603316222,
1.4030915672770752,
3.59633671204179
],
[
0.8378181428867147,
4.169282939871971,
2.6060629707720464
],
[
4.019132230458647,
1.3897609799573232,
2.6060629704994804
],
[
2.42847518667268,
2.779521959914648,
7.124336785635761
]
] |
[
[
5.609789274244611,
0,
-1.9122108446368025
],
[
-0.7528389008992508,
5.559043919829295,
-1.9122108440916687
],
[
0,
0,
9.03654763
]
] |
[
56,
56,
56,
56,
21,
21,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.809268 | 0.5087 | 0 | 69 | 69 |
[
"Ba",
"Cu",
"O",
"Sc"
] |
mp-1208599
|
mp-1208599
|
SrLiTiF6
|
# generated using pymatgen
data_SrLiTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33009553
_cell_length_b 5.33009553
_cell_length_c 10.53366200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999419
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiTiF6
_chemical_formula_sum 'Sr2 Li2 Ti2 F12'
_cell_volume 259.16719117
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1
Li Li2 1 0.33333300 0.66666700 0.75000000 1
Li Li3 1 0.66666700 0.33333300 0.25000000 1
Ti Ti4 1 0.66666700 0.33333300 0.75000000 1
Ti Ti5 1 0.33333300 0.66666700 0.25000000 1
F F6 1 0.64279700 0.01239400 0.64373900 1
F F7 1 0.35720300 0.98760600 0.35626100 1
F F8 1 0.98760600 0.63040300 0.64373900 1
F F9 1 0.64279700 0.63040300 0.85626100 1
F F10 1 0.01239400 0.36959700 0.35626100 1
F F11 1 0.35720300 0.36959700 0.14373900 1
F F12 1 0.36959700 0.35720300 0.64373900 1
F F13 1 0.98760600 0.35720300 0.85626100 1
F F14 1 0.63040300 0.64279700 0.35626100 1
F F15 1 0.01239400 0.64279700 0.14373900 1
F F16 1 0.36959700 0.01239400 0.85626100 1
F F17 1 0.63040300 0.98760600 0.14373900 1
|
# generated using pymatgen
data_SrLiTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33009553
_cell_length_b 5.33009553
_cell_length_c 10.53366200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLiTiF6
_chemical_formula_sum 'Sr2 Li2 Ti2 F12'
_cell_volume 259.16717581
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.33333333 0.66666667 0.75000000 1.0
Li Li3 1 0.66666667 0.33333333 0.25000000 1.0
Ti Ti4 1 0.66666667 0.33333333 0.75000000 1.0
Ti Ti5 1 0.33333333 0.66666667 0.25000000 1.0
F F6 1 0.64279700 0.01239400 0.64373900 1.0
F F7 1 0.35720300 0.98760600 0.35626100 1.0
F F8 1 0.98760600 0.63040300 0.64373900 1.0
F F9 1 0.64279700 0.63040300 0.85626100 1.0
F F10 1 0.01239400 0.36959700 0.35626100 1.0
F F11 1 0.35720300 0.36959700 0.14373900 1.0
F F12 1 0.36959700 0.35720300 0.64373900 1.0
F F13 1 0.98760600 0.35720300 0.85626100 1.0
F F14 1 0.63040300 0.64279700 0.35626100 1.0
F F15 1 0.01239400 0.64279700 0.14373900 1.0
F F16 1 0.36959700 0.01239400 0.85626100 1.0
F F17 1 0.63040300 0.98760600 0.14373900 1.0
|
[
[
0,
0,
5.266831
],
[
0,
0,
0
],
[
2.6650479990394795,
1.5386659994850391,
2.6334155000000012
],
[
1.4310739260992409e-15,
3.0773319989700787,
7.900246500000001
],
[
1.4310739260992409e-15,
3.0773319989700787,
2.633415500000001
],
[
2.6650479990394795,
1.5386659994850391,
7.900246500000001
],
[
0.9189325355008052,
1.7060590122350159,
3.752732957782001
],
[
1.7461154635386762,
2.909938986220102,
6.780929042218002
],
[
-1.6470236488383878,
2.9671496654129546,
3.7527329577820008
],
[
-0.728091113337584,
4.558787319262265,
1.5140980422180004
],
[
4.312071647877869,
1.6488483330421635,
6.780929042218002
],
[
3.3931391123770656,
0.057210679192852894,
9.019563957782
],
[
0.7280911133375872,
4.558787319262265,
3.7527329577820017
],
[
-0.9189325355008017,
1.7060590122350165,
1.5140980422179995
],
[
1.9369568857018944,
0.057210679192852255,
6.780929042218001
],
[
3.583980534540284,
2.9099389862201015,
9.019563957782001
],
[
1.6470236488383907,
2.967149665412954,
1.5140980422180006
],
[
1.01802435020109,
1.6488483330421635,
9.019563957782
]
] |
[
[
5.330095998078959,
0,
1.5098933102657086e-15
],
[
-2.665047999039478,
4.615997998455118,
3.2637422149820576e-16
],
[
0,
0,
10.533662
]
] |
[
38,
38,
3,
3,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.727986 | 0 | 0.018882 | 163 | 163 |
[
"F",
"Li",
"Sr",
"Ti"
] |
mp-2672
|
mp-2672
|
K2O2
|
# generated using pymatgen
data_K2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91158791
_cell_length_b 4.91158791
_cell_length_c 6.56506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.95441067
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2O2
_chemical_formula_sum 'K4 O4'
_cell_volume 158.28138127
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.90899600 0.59100400 0.75000000 1
K K1 1 0.59100400 0.90899600 0.25000000 1
K K2 1 0.09100400 0.40899600 0.25000000 1
K K3 1 0.40899600 0.09100400 0.75000000 1
O O4 1 0.58688000 0.41312000 0.43090100 1
O O5 1 0.91312000 0.08688000 0.93090100 1
O O6 1 0.41312000 0.58688000 0.56909900 1
O O7 1 0.08688000 0.91312000 0.06909900 1
|
# generated using pymatgen
data_K2O2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82656200
_cell_length_b 7.06348600
_cell_length_c 6.56506000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2O2
_chemical_formula_sum 'K8 O8'
_cell_volume 316.56276247
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.84100400 0.75000000 1.0
K K1 1 0.75000000 0.15899600 0.25000000 1.0
K K2 1 0.25000000 0.15899600 0.25000000 1.0
K K3 1 0.25000000 0.84100400 0.75000000 1.0
K K4 1 0.25000000 0.34100400 0.75000000 1.0
K K5 1 0.25000000 0.65899600 0.25000000 1.0
K K6 1 0.75000000 0.65899600 0.25000000 1.0
K K7 1 0.75000000 0.34100400 0.75000000 1.0
O O8 1 0.50000000 0.91312000 0.43090100 1.0
O O9 1 0.50000000 0.58688000 0.93090100 1.0
O O10 1 0.50000000 0.08688000 0.56909900 1.0
O O11 1 0.50000000 0.41312000 0.06909900 1.0
O O12 1 0.00000000 0.41312000 0.43090100 1.0
O O13 1 0.00000000 0.08688000 0.93090100 1.0
O O14 1 0.00000000 0.58688000 0.56909900 1.0
O O15 1 0.00000000 0.91312000 0.06909900 1.0
|
[
[
2.7505056340888596,
4.462016607026,
1.6412650000000004
],
[
4.365616928769909,
2.901079501800662,
4.923795
],
[
1.993576074483653,
0.4467141321917744,
4.923795
],
[
0.37846477980260324,
2.0076512374171136,
1.6412649999999993
],
[
1.9307691578854362,
2.8808358962321283,
3.7361690809400003
],
[
0.27376549497333236,
4.482260212594535,
0.4536390809399997
],
[
2.8133125506870758,
2.0278948429856474,
2.82889091906
],
[
4.47031621359918,
0.42647052662324036,
6.11142091906
]
] |
[
[
4.91158791,
0,
3.007480206356169e-16
],
[
-0.16750620142748776,
4.908730739217776,
3.007480206356169e-16
],
[
0,
0,
6.56506
]
] |
[
19,
19,
19,
19,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.295444 | 2.396 | 0 | 64 | 64 |
[
"K",
"O"
] |
mp-1223791
|
mp-1223791
|
InGaAs2
|
# generated using pymatgen
data_InGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31970283
_cell_length_b 7.31970283
_cell_length_c 7.31970248
_cell_angle_alpha 33.58018470
_cell_angle_beta 33.58018470
_cell_angle_gamma 33.58018273
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaAs2
_chemical_formula_sum 'In1 Ga1 As2'
_cell_volume 106.86914411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.37514200 0.37514200 0.37514200 1
Ga Ga1 1 0.87521100 0.87521100 0.87521100 1
As As2 1 0.99525000 0.99525000 0.99525000 1
As As3 1 0.50439600 0.50439600 0.50439600 1
|
# generated using pymatgen
data_InGaAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22883007
_cell_length_b 4.22883007
_cell_length_c 20.70153179
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaAs2
_chemical_formula_sum 'In3 Ga3 As6'
_cell_volume 320.60742920
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.33333333 0.66666667 0.29152467 1.0
In In1 1 0.00000000 0.00000000 0.62485800 1.0
In In2 1 0.66666667 0.33333333 0.95819133 1.0
Ga Ga3 1 0.00000000 0.00000000 0.12478900 1.0
Ga Ga4 1 0.66666667 0.33333333 0.45812233 1.0
Ga Ga5 1 0.33333333 0.66666667 0.79145567 1.0
As As6 1 0.00000000 0.00000000 0.00475000 1.0
As As7 1 0.33333333 0.66666667 0.16227067 1.0
As As8 1 0.66666667 0.33333333 0.33808333 1.0
As As9 1 0.00000000 0.00000000 0.49560400 1.0
As As10 1 0.33333333 0.66666667 0.67141667 1.0
As As11 1 0.66666667 0.33333333 0.82893733 1.0
|
[
[
2.209038142295881,
1.3528659615130336,
7.318142895470469
],
[
5.153713744547186,
3.156253288199625,
4.878511045144306
],
[
5.860568027893373,
3.5891471714599983,
2.53583286737679
],
[
2.970155308713695,
1.8189916872099845,
4.795625003875552
]
] |
[
[
4.048552938148737,
0,
1.221565991980301
],
[
1.8399856480289793,
3.6062769871489557,
1.221565991980301
],
[
0,
0,
7.31970248
]
] |
[
49,
31,
33,
33
] |
[
1,
1,
1
] | -0.258456 | 0.026 | 0.032134 | 160 | 160 |
[
"As",
"Ga",
"In"
] |
mp-7248
|
mp-7248
|
U(Al2Cu)4
|
# generated using pymatgen
data_U(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74375802
_cell_length_b 6.74375802
_cell_length_c 6.74375802
_cell_angle_alpha 98.12353431
_cell_angle_beta 98.12353431
_cell_angle_gamma 135.83893967
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Al2Cu)4
_chemical_formula_sum 'U1 Al8 Cu4'
_cell_volume 197.99608042
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.34571000 0.34571000 1
Al Al2 1 0.34571000 0.00000000 0.34571000 1
Al Al3 1 0.65429000 0.00000000 0.65429000 1
Al Al4 1 0.00000000 0.65429000 0.65429000 1
Al Al5 1 0.50000000 0.28310300 0.78310300 1
Al Al6 1 0.28310300 0.50000000 0.78310300 1
Al Al7 1 0.71689700 0.50000000 0.21689700 1
Al Al8 1 0.50000000 0.71689700 0.21689700 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1
Cu Cu12 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_U(Al2Cu)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.83762800
_cell_length_b 8.83762800
_cell_length_c 5.07008400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Al2Cu)4
_chemical_formula_sum 'U2 Al16 Cu8'
_cell_volume 395.99216026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
Al Al2 1 0.34571000 0.00000000 0.00000000 1.0
Al Al3 1 0.50000000 0.84571000 0.50000000 1.0
Al Al4 1 0.50000000 0.15429000 0.50000000 1.0
Al Al5 1 0.65429000 0.00000000 0.00000000 1.0
Al Al6 1 0.78310300 0.00000000 0.50000000 1.0
Al Al7 1 0.50000000 0.28310300 0.00000000 1.0
Al Al8 1 0.50000000 0.71689700 0.00000000 1.0
Al Al9 1 0.21689700 0.00000000 0.50000000 1.0
Al Al10 1 0.84571000 0.50000000 0.50000000 1.0
Al Al11 1 0.00000000 0.34571000 0.00000000 1.0
Al Al12 1 0.00000000 0.65429000 0.00000000 1.0
Al Al13 1 0.15429000 0.50000000 0.50000000 1.0
Al Al14 1 0.28310300 0.50000000 0.00000000 1.0
Al Al15 1 0.00000000 0.78310300 0.50000000 1.0
Al Al16 1 0.00000000 0.21689700 0.50000000 1.0
Al Al17 1 0.71689700 0.50000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu19 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu20 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu24 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu25 1 0.75000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0.8121118380975134,
2.160392500551854,
4.741816432617938
],
[
3.88611406364267,
2.1603925005518536,
3.9078337962975622
],
[
3.161224788991864,
4.088754184681012,
5.694762537085529
],
[
6.23522701453702,
4.088754184681012,
4.860779900765152
],
[
4.18871034992642,
4.893725516645913,
3.1619019409166933
],
[
5.207741453434142,
4.8937255166459135,
7.393640496865706
],
[
1.8395973992003911,
1.355421168586953,
2.2089558365173847
],
[
2.8586285027081137,
1.3554211685869533,
6.440694392466397
],
[
3.5236694263172668,
3.124573342616433,
1.429419156691545
],
[
2.3491129510959636,
2.510006023805351e-16,
4.324825114549378
],
[
2.349112950442606,
6.249146685232866,
4.3248251142843355
],
[
5.87278237741323,
3.124573342616433,
2.3823652612409223
]
] |
[
[
4.698225902191928,
0,
1.9058922090987553
],
[
2.349112950442606,
6.249146685232866,
0.9529461042843348
],
[
0,
0,
6.7437580200000005
]
] |
[
92,
13,
13,
13,
13,
13,
13,
13,
13,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.210099 | 0 | 0 | 139 | 139 |
[
"Al",
"Cu",
"U"
] |
mp-1213080
|
mp-1213080
|
CsNbCl6
|
# generated using pymatgen
data_CsNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14469056
_cell_length_b 7.14469056
_cell_length_c 12.85239121
_cell_angle_alpha 79.44541342
_cell_angle_beta 79.44541342
_cell_angle_gamma 55.47394662
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbCl6
_chemical_formula_sum 'Cs2 Nb2 Cl12'
_cell_volume 528.81456511
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.88233100 0.11766900 0.75000000 1
Cs Cs1 1 0.11766900 0.88233100 0.25000000 1
Nb Nb2 1 0.50000000 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.00000000 1
Cl Cl4 1 0.46304200 0.70600000 0.60197600 1
Cl Cl5 1 0.53695800 0.29400000 0.39802400 1
Cl Cl6 1 0.29400000 0.53695800 0.89802400 1
Cl Cl7 1 0.70600000 0.46304200 0.10197600 1
Cl Cl8 1 0.37284600 0.19549600 0.65526300 1
Cl Cl9 1 0.62715400 0.80450400 0.34473700 1
Cl Cl10 1 0.80450400 0.62715400 0.84473700 1
Cl Cl11 1 0.19549600 0.37284600 0.15526300 1
Cl Cl12 1 0.80081000 0.88576100 0.03894500 1
Cl Cl13 1 0.19919000 0.11423900 0.96105500 1
Cl Cl14 1 0.11423900 0.19919000 0.46105500 1
Cl Cl15 1 0.88576100 0.80081000 0.53894500 1
|
# generated using pymatgen
data_CsNbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.64743801
_cell_length_b 6.65046800
_cell_length_c 12.85239121
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.94381368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNbCl6
_chemical_formula_sum 'Cs4 Nb4 Cl24'
_cell_volume 1057.62913134
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.11766900 0.25000000 1.0
Cs Cs1 1 0.00000000 0.88233100 0.75000000 1.0
Cs Cs2 1 0.50000000 0.61766900 0.25000000 1.0
Cs Cs3 1 0.50000000 0.38233100 0.75000000 1.0
Nb Nb4 1 0.75000000 0.25000000 0.50000000 1.0
Nb Nb5 1 0.75000000 0.75000000 0.00000000 1.0
Nb Nb6 1 0.25000000 0.75000000 0.50000000 1.0
Nb Nb7 1 0.25000000 0.25000000 0.00000000 1.0
Cl Cl8 1 0.58452100 0.12147900 0.39802400 1.0
Cl Cl9 1 0.91547900 0.37852100 0.60197600 1.0
Cl Cl10 1 0.91547900 0.62147900 0.10197600 1.0
Cl Cl11 1 0.58452100 0.87852100 0.89802400 1.0
Cl Cl12 1 0.78417100 0.41132500 0.34473700 1.0
Cl Cl13 1 0.71582900 0.08867500 0.65526300 1.0
Cl Cl14 1 0.71582900 0.91132500 0.15526300 1.0
Cl Cl15 1 0.78417100 0.58867500 0.84473700 1.0
Cl Cl16 1 0.84328550 0.04247550 0.96105500 1.0
Cl Cl17 1 0.65671450 0.45752450 0.03894500 1.0
Cl Cl18 1 0.65671450 0.54247550 0.53894500 1.0
Cl Cl19 1 0.84328550 0.95752450 0.46105500 1.0
Cl Cl20 1 0.08452100 0.62147900 0.39802400 1.0
Cl Cl21 1 0.41547900 0.87852100 0.60197600 1.0
Cl Cl22 1 0.41547900 0.12147900 0.10197600 1.0
Cl Cl23 1 0.08452100 0.37852100 0.89802400 1.0
Cl Cl24 1 0.28417100 0.91132500 0.34473700 1.0
Cl Cl25 1 0.21582900 0.58867500 0.65526300 1.0
Cl Cl26 1 0.21582900 0.41132500 0.15526300 1.0
Cl Cl27 1 0.28417100 0.08867500 0.84473700 1.0
Cl Cl28 1 0.34328550 0.54247550 0.96105500 1.0
Cl Cl29 1 0.15671450 0.95752450 0.03894500 1.0
Cl Cl30 1 0.15671450 0.04247550 0.53894500 1.0
Cl Cl31 1 0.34328550 0.45752450 0.46105500 1.0
|
[
[
0.7825539195216782,
1.3737493170896638e-15,
9.6392934075
],
[
5.867914084129904,
0,
3.2130978025000005
],
[
1.6626170009128969,
3.0934084562727415,
5.7718412434542214
],
[
4.987851002738688,
3.0934084562727415,
-0.6543543615457785
],
[
0.8078922026155914,
5.14098500801497,
6.649349067908245
],
[
2.5173417992102,
1.0458319045305138,
4.894333419000197
],
[
4.133126204441382,
1.0458319045305138,
11.320529024000198
],
[
-0.8078922026155891,
5.14098500801497,
0.22315346290824548
],
[
2.735503751601988,
2.670589014835558,
7.856781831445975
],
[
0.5897302502238043,
3.5162278977099257,
3.686900655462468
],
[
-0.5897302502238037,
3.5162278977099257,
10.113096260462468
],
[
3.9149642520495957,
2.670589014835558,
1.4305862264459748
],
[
0.28248195368910217,
1.9391278380822192,
0.0903491093035863
],
[
3.04275204813669,
4.247689074463265,
11.453333377604856
],
[
3.607715955514896,
4.247689074463265,
5.027137772604856
],
[
-0.2824819536891034,
1.9391278380822192,
6.516544714303587
]
] |
[
[
6.650468003651582,
0,
4.072237176751899e-16
],
[
-3.3252340018257884,
6.186816912545483,
-1.308708723091558
],
[
0,
0,
12.85239121
]
] |
[
55,
55,
41,
41,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.939538 | 2.3321 | 0 | 15 | 15 |
[
"Cl",
"Cs",
"Nb"
] |
mp-978512
|
mp-978512
|
SmTmMg2
|
# generated using pymatgen
data_SmTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37214053
_cell_length_b 5.37214053
_cell_length_c 5.37214053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTmMg2
_chemical_formula_sum 'Sm1 Tm1 Mg2'
_cell_volume 109.62941518
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_SmTmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59735400
_cell_length_b 7.59735400
_cell_length_c 7.59735400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTmMg2
_chemical_formula_sum 'Sm4 Tm4 Mg8'
_cell_volume 438.51766013
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.1016067811199974,
2.1931671875041308,
5.372140529999999
],
[
0,
0,
0
],
[
4.652410171679996,
3.2897507812561964,
8.058210795
],
[
1.550803390559999,
1.0965835937520658,
2.686070264999999
]
] |
[
[
4.652410171679997,
0,
2.686070265
],
[
1.550803390559998,
4.3863343750082615,
2.686070265
],
[
0,
0,
5.372140529999999
]
] |
[
62,
69,
12,
12
] |
[
1,
1,
1
] | -0.080269 | 0 | 0 | 225 | 225 |
[
"Mg",
"Sm",
"Tm"
] |
mp-1227509
|
mp-1227509
|
CeGa2Co3
|
# generated using pymatgen
data_CeGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13889600
_cell_length_b 8.67311113
_cell_length_c 8.67311053
_cell_angle_alpha 59.98037402
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa2Co3
_chemical_formula_sum 'Ce3 Ga6 Co9'
_cell_volume 269.57462850
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.33315600 0.33353200 1
Ce Ce1 1 0.50000000 0.66646800 0.66684400 1
Ce Ce2 1 0.00000000 0.99999400 0.00000600 1
Ga Ga3 1 0.00000000 0.50614800 0.49385200 1
Ga Ga4 1 0.00000000 0.49375000 0.00018500 1
Ga Ga5 1 0.00000000 0.99981500 0.50625000 1
Ga Ga6 1 0.50000000 0.27456300 0.72543700 1
Ga Ga7 1 0.50000000 0.72553800 0.99999500 1
Ga Ga8 1 0.50000000 0.00000500 0.27446200 1
Co Co9 1 0.00000000 0.17498500 0.17729500 1
Co Co10 1 0.00000000 0.17721600 0.64774300 1
Co Co11 1 0.00000000 0.64794300 0.17489300 1
Co Co12 1 0.00000000 0.82270500 0.82501500 1
Co Co13 1 0.00000000 0.35225700 0.82278400 1
Co Co14 1 0.00000000 0.82510700 0.35205700 1
Co Co15 1 0.50000000 0.69420400 0.30579600 1
Co Co16 1 0.50000000 0.30596800 0.99991900 1
Co Co17 1 0.50000000 0.00008100 0.69403200 1
|
# generated using pymatgen
data_CeGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67182419
_cell_length_b 8.67182419
_cell_length_c 4.13889600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeGa2Co3
_chemical_formula_sum 'Ce3 Ga6 Co9'
_cell_volume 269.54797578
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.33333333 0.66666667 0.50000000 1.0
Ce Ce1 1 0.66666667 0.33333333 0.50000000 1.0
Ce Ce2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.50633600 0.00000000 0.00000000 1.0
Ga Ga4 1 0.49366400 0.49366400 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50633600 0.00000000 1.0
Ga Ga6 1 0.27475100 0.00000000 0.50000000 1.0
Ga Ga7 1 0.72524900 0.72524900 0.50000000 1.0
Ga Ga8 1 0.00000000 0.27475100 0.50000000 1.0
Co Co9 1 0.17514100 0.35221600 0.00000000 1.0
Co Co10 1 0.17707500 0.82485900 0.00000000 1.0
Co Co11 1 0.64778400 0.82292500 0.00000000 1.0
Co Co12 1 0.82292500 0.64778400 0.00000000 1.0
Co Co13 1 0.35221600 0.17514100 0.00000000 1.0
Co Co14 1 0.82485900 0.17707500 0.00000000 1.0
Co Co15 1 0.69439200 0.00000000 0.50000000 1.0
Co Co16 1 0.30560800 0.30560800 0.50000000 1.0
Co Co17 1 0.00000000 0.69439200 0.50000000 1.0
|
[
[
2.069448,
2.5018845199203597,
4.338366482340939
],
[
2.069447999999999,
5.004940545036806,
0.0023912543581310255
],
[
4.138895999999999,
7.5096036349735265,
-4.333956366778078
],
[
4.138896,
3.8009936665965807,
-2.1936365089510446
],
[
4.138896,
3.707889042102432,
2.1440490541161012
],
[
4.138895999999999,
7.508259407857503,
0.055977096430722594
],
[
2.069448,
2.061871674059281,
-1.1899512016388993
],
[
2.069447999999999,
5.448535493324383,
3.148159000909651
],
[
2.069448,
0.000037548243464328424,
2.3804609579256573
],
[
4.138896,
1.3140758765211018,
2.2969814723763076
],
[
4.138896,
1.3308299027548849,
6.386909569917208
],
[
4.138896,
4.86582430300147,
4.328374036862558
],
[
4.138896,
6.178225527864063,
2.052158186227645
],
[
4.138896,
2.645326319602787,
-0.008525687664184621
],
[
4.138896,
6.196263704024325,
-2.03943623798139
],
[
2.069447999999999,
5.21322816118213,
-3.008667897650195
],
[
2.069448,
2.2977121912587277,
1.3269318427002474
],
[
2.069448,
0.0006082815441221204,
6.019767716737867
]
] |
[
[
4.138896,
0,
2.534342869201892e-16
],
[
-4.598333617219533e-16,
7.509648692865684,
-4.333982370672302
],
[
0,
0,
8.67311053
]
] |
[
58,
58,
58,
31,
31,
31,
31,
31,
31,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.388795 | 0 | 0 | 189 | 189 |
[
"Ce",
"Co",
"Ga"
] |
mp-1103554
|
mp-1103554
|
BaCa2Mg(SiO4)2
|
# generated using pymatgen
data_BaCa2Mg(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48468291
_cell_length_b 5.48468291
_cell_length_c 6.89719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001103
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2Mg(SiO4)2
_chemical_formula_sum 'Ba1 Ca2 Mg1 Si2 O8'
_cell_volume 179.68275161
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1
Ca Ca1 1 0.33333300 0.66666700 0.83833000 1
Ca Ca2 1 0.66666700 0.33333300 0.16167000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
Si Si4 1 0.33333300 0.66666700 0.27227200 1
Si Si5 1 0.66666700 0.33333300 0.72772800 1
O O6 1 0.33333300 0.66666700 0.50753300 1
O O7 1 0.66666700 0.33333300 0.49246700 1
O O8 1 0.64599400 0.88305400 0.17585500 1
O O9 1 0.11694600 0.76294000 0.17585500 1
O O10 1 0.23706000 0.35400600 0.17585500 1
O O11 1 0.35400600 0.11694600 0.82414500 1
O O12 1 0.88305400 0.23706000 0.82414500 1
O O13 1 0.76294000 0.64599400 0.82414500 1
|
# generated using pymatgen
data_BaCa2Mg(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48468291
_cell_length_b 5.48468291
_cell_length_c 6.89719900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCa2Mg(SiO4)2
_chemical_formula_sum 'Ba1 Ca2 Mg1 Si2 O8'
_cell_volume 179.68277127
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca1 1 0.33333333 0.66666667 0.83833000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.16167000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
Si Si4 1 0.33333333 0.66666667 0.27227200 1.0
Si Si5 1 0.66666667 0.33333333 0.72772800 1.0
O O6 1 0.33333333 0.66666667 0.50753300 1.0
O O7 1 0.66666667 0.33333333 0.49246700 1.0
O O8 1 0.64599400 0.88305400 0.17585500 1.0
O O9 1 0.11694600 0.76294000 0.17585500 1.0
O O10 1 0.23706000 0.35400600 0.17585500 1.0
O O11 1 0.35400600 0.11694600 0.82414500 1.0
O O12 1 0.88305400 0.23706000 0.82414500 1.0
O O13 1 0.76294000 0.64599400 0.82414500 1.0
|
[
[
0,
0,
3.4485995
],
[
2.742340997801231,
1.5832916652420546,
1.115070162330001
],
[
-4.990334810422053e-16,
3.166583330484109,
5.78212883767
],
[
0,
0,
0
],
[
2.742340997801231,
1.5832916652420546,
5.019284833872001
],
[
-4.990334810422053e-16,
3.166583330484109,
1.8779141661280003
],
[
2.742340997801231,
1.5832916652420546,
3.396642899933001
],
[
-4.990334810422053e-16,
3.166583330484109,
3.5005561000670005
],
[
1.2915109775964848,
1.126005366486845,
5.684292069854999
],
[
3.0717345444111284,
3.0683907479891266,
5.684292069855001
],
[
3.86377747139608,
0.5554788812501918,
5.684292069855001
],
[
1.4508300202047455,
3.6238696292393193,
1.212906930145001
],
[
-0.3293935466098982,
1.6814842477370369,
1.2129069301450002
],
[
-1.1214364735948494,
4.194396114475972,
1.2129069301450004
]
] |
[
[
5.484681995602463,
0,
1.5536839593657648e-15
],
[
-2.7423409978012314,
4.749874995726163,
3.358399685034845e-16
],
[
0,
0,
6.897199
]
] |
[
56,
20,
20,
12,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.38407 | 4.9681 | 0.014985 | 147 | 147 |
[
"Ba",
"Ca",
"Mg",
"O",
"Si"
] |
mp-601833
|
mp-601833
|
Fe13Ge3
|
# generated using pymatgen
data_Fe13Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72946400
_cell_length_b 5.72946400
_cell_length_c 5.72946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe13Ge3
_chemical_formula_sum 'Fe13 Ge3'
_cell_volume 188.07972664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.75190300 0.75190300 0.24809700 1
Fe Fe1 1 0.75190300 0.75190300 0.75190300 1
Fe Fe2 1 0.75190300 0.24809700 0.24809700 1
Fe Fe3 1 0.24809700 0.24809700 0.75190300 1
Fe Fe4 1 0.24809700 0.75190300 0.75190300 1
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1
Fe Fe7 1 0.24809700 0.75190300 0.24809700 1
Fe Fe8 1 0.75190300 0.24809700 0.75190300 1
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1
Fe Fe10 1 0.24809700 0.24809700 0.24809700 1
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1
Fe Fe12 1 0.50000000 0.50000000 0.50000000 1
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1
Ge Ge14 1 0.50000000 0.50000000 0.00000000 1
Ge Ge15 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Fe13Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72946400
_cell_length_b 5.72946400
_cell_length_c 5.72946400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe13Ge3
_chemical_formula_sum 'Fe13 Ge3'
_cell_volume 188.07972664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.75190300 0.75190300 0.24809700 1.0
Fe Fe1 1 0.75190300 0.75190300 0.75190300 1.0
Fe Fe2 1 0.75190300 0.24809700 0.24809700 1.0
Fe Fe3 1 0.24809700 0.24809700 0.75190300 1.0
Fe Fe4 1 0.24809700 0.75190300 0.75190300 1.0
Fe Fe5 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.24809700 0.75190300 0.24809700 1.0
Fe Fe8 1 0.75190300 0.24809700 0.75190300 1.0
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.24809700 0.24809700 0.24809700 1.0
Fe Fe11 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe12 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
4.308001169992,
4.308001169992,
1.4214628300080006
],
[
4.308001169992,
4.308001169992,
4.308001169992001
],
[
4.308001169992,
1.4214628300080001,
1.4214628300080006
],
[
1.4214628300080001,
1.4214628300080001,
4.308001169992
],
[
1.421462830008,
4.308001169992,
4.308001169992
],
[
-1.7541424371074978e-16,
2.864732,
1.7541424371074978e-16
],
[
0,
0,
0
],
[
1.421462830008,
4.308001169992,
1.4214628300080006
],
[
4.308001169992,
1.4214628300080001,
4.308001169992
],
[
2.864732,
0,
1.7541424371074978e-16
],
[
1.4214628300080001,
1.4214628300080001,
1.4214628300080003
],
[
0,
0,
2.864732
],
[
2.864732,
2.864732,
2.8647320000000005
],
[
-1.7541424371074978e-16,
2.864732,
2.864732
],
[
2.864732,
2.864732,
3.5082848742149956e-16
],
[
2.864732,
0,
2.864732
]
] |
[
[
5.729464,
0,
3.5082848742149956e-16
],
[
-3.5082848742149956e-16,
5.729464,
3.5082848742149956e-16
],
[
0,
0,
5.729464
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
32,
32,
32
] |
[
1,
1,
1
] | -0.078618 | 0 | 0.000055 | 221 | 221 |
[
"Fe",
"Ge"
] |
mp-1187686
|
mp-1187686
|
TmLu3
|
# generated using pymatgen
data_TmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04877010
_cell_length_b 7.04877010
_cell_length_c 5.50615300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000093
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLu3
_chemical_formula_sum 'Tm2 Lu6'
_cell_volume 236.92211153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.33333300 0.66666700 0.75000000 1
Tm Tm1 1 0.66666700 0.33333300 0.25000000 1
Lu Lu2 1 0.16646800 0.33293600 0.25000000 1
Lu Lu3 1 0.66706400 0.83353200 0.25000000 1
Lu Lu4 1 0.16646800 0.83353200 0.25000000 1
Lu Lu5 1 0.83353200 0.66706400 0.75000000 1
Lu Lu6 1 0.33293600 0.16646800 0.75000000 1
Lu Lu7 1 0.83353200 0.16646800 0.75000000 1
|
# generated using pymatgen
data_TmLu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.04877010
_cell_length_b 7.04877010
_cell_length_c 5.50615300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLu3
_chemical_formula_sum 'Tm2 Lu6'
_cell_volume 236.92211380
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.33333333 0.66666667 0.75000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.25000000 1.0
Lu Lu2 1 0.16646800 0.33293600 0.25000000 1.0
Lu Lu3 1 0.66706400 0.83353200 0.25000000 1.0
Lu Lu4 1 0.16646800 0.83353200 0.25000000 1.0
Lu Lu5 1 0.83353200 0.66706400 0.75000000 1.0
Lu Lu6 1 0.33293600 0.16646800 0.75000000 1.0
Lu Lu7 1 0.83353200 0.16646800 0.75000000 1.0
|
[
[
1.3765382500000016,
4.069609276553268,
6.60561162029342e-8
],
[
4.129614750000001,
2.034804638276635,
3.5243850830280583
],
[
4.129614750000002,
5.088224339255997,
-1.7642929758999688
],
[
4.129614750000001,
2.032379151147809,
3.298868923918157e-8
],
[
4.129614750000002,
5.088224339255997,
1.7642931410796303
],
[
1.3765382500000005,
1.0161895755739045,
5.288678124984144
],
[
1.3765382500000023,
4.072034763682093,
3.5243851160954858
],
[
1.3765382500000005,
1.0161895755739045,
1.7600920080045444
]
] |
[
[
5.506153,
0,
3.3715463235327983e-16
],
[
2.3371168039611883e-15,
6.104413914829902,
-3.5243849509158247
],
[
0,
0,
7.0487701
]
] |
[
69,
69,
71,
71,
71,
71,
71,
71
] |
[
1,
1,
1
] | 0.00163 | 0 | 0.00163 | 194 | 194 |
[
"Lu",
"Tm"
] |
mp-1106064
|
mp-1106064
|
Ho4Ga12Ni
|
# generated using pymatgen
data_Ho4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42157790
_cell_length_b 7.42157790
_cell_length_c 7.42157790
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4Ga12Ni
_chemical_formula_sum 'Ho4 Ga12 Ni1'
_cell_volume 314.67834745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.70974400 0.70974400 0.00000000 1
Ga Ga11 1 0.29025600 0.00000000 0.29025600 1
Ga Ga12 1 0.00000000 0.29025600 0.29025600 1
Ga Ga13 1 0.29025600 0.29025600 0.00000000 1
Ga Ga14 1 0.70974400 0.00000000 0.70974400 1
Ga Ga15 1 0.00000000 0.70974400 0.70974400 1
Ni Ni16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho4Ga12Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56970000
_cell_length_b 8.56970000
_cell_length_c 8.56970000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4Ga12Ni
_chemical_formula_sum 'Ho8 Ga24 Ni2'
_cell_volume 629.35669429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho2 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho3 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho4 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho5 1 0.25000000 0.75000000 0.25000000 1.0
Ho Ho6 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.29025600 1.0
Ga Ga15 1 0.29025600 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.29025600 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.70974400 1.0
Ga Ga18 1 0.70974400 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.70974400 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.79025600 1.0
Ga Ga27 1 0.79025600 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.79025600 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.20974400 1.0
Ga Ga30 1 0.20974400 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.20974400 0.50000000 1.0
Ni Ni32 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7492826870707203,
3.0298464901354274,
1.2369296497257913
],
[
-1.7492826870707205,
3.0298464901354274,
-1.2369296497257916
],
[
3.4985653741414406,
6.059692980270855,
-1.2369296505484173
],
[
3.498565374141441,
7.731935113500624e-17,
-1.2369296505484162
],
[
0.8746413435353599,
4.5447697352031415,
-1.236929650137104
],
[
4.373206717676801,
1.5149232450677137,
1.2369296493144795
],
[
-2.220446049250313e-16,
3.0298464901354274,
3.7107889499999995
],
[
-0.8746413435353606,
4.5447697352031415,
1.2369296501371037
],
[
2.623924030606081,
1.5149232450677137,
3.710788949588687
],
[
3.498565374141441,
3.0298464901354274,
-1.236929650548416
],
[
-2.4830857829046433,
4.300830734589358,
3.511613590427635
],
[
2.483085782904643,
4.300830734589357,
-3.5116135904276344
],
[
4.966171565809286,
2.0295263119693554e-16,
3.51161358925993
],
[
5.981651157046084,
1.7588622456814973,
-1.0377542909760513
],
[
1.0154795912367978,
1.758862245681497,
5.985472889879218
],
[
-1.4676061916678456,
6.059692980270855,
-1.0377542898083456
],
[
0,
0,
0
]
] |
[
[
6.997130748282882,
0,
-2.4738593010968324
],
[
-3.4985653741414415,
6.059692980270855,
-2.4738592994515836
],
[
0,
0,
7.421577899999999
]
] |
[
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.56216 | 0 | 0 | 229 | 229 |
[
"Ga",
"Ho",
"Ni"
] |
mp-1189054
|
mp-1189054
|
Sr3(GaAs2)2
|
# generated using pymatgen
data_Sr3(GaAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65155576
_cell_length_b 8.65155576
_cell_length_c 6.89241689
_cell_angle_alpha 89.71302230
_cell_angle_beta 89.71302230
_cell_angle_gamma 75.82224824
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(GaAs2)2
_chemical_formula_sum 'Sr6 Ga4 As8'
_cell_volume 500.16946814
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.74928700 0.00402100 0.96475800 1
Sr Sr1 1 0.99597900 0.25071300 0.53524200 1
Sr Sr2 1 0.25071300 0.99597900 0.03524200 1
Sr Sr3 1 0.00402100 0.74928700 0.46475800 1
Sr Sr4 1 0.59983800 0.40016200 0.25000000 1
Sr Sr5 1 0.40016200 0.59983800 0.75000000 1
Ga Ga6 1 0.58276900 0.82480500 0.41734900 1
Ga Ga7 1 0.17519500 0.41723100 0.08265100 1
Ga Ga8 1 0.41723100 0.17519500 0.58265100 1
Ga Ga9 1 0.82480500 0.58276900 0.91734900 1
As As10 1 0.70927700 0.05879600 0.47643000 1
As As11 1 0.94120400 0.29072300 0.02357000 1
As As12 1 0.29072300 0.94120400 0.52357000 1
As As13 1 0.05879600 0.70927700 0.97643000 1
As As14 1 0.57086100 0.74155600 0.07130800 1
As As15 1 0.25844400 0.42913900 0.42869200 1
As As16 1 0.42913900 0.25844400 0.92869200 1
As As17 1 0.74155600 0.57086100 0.57130800 1
|
# generated using pymatgen
data_Sr3(GaAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.65154601
_cell_length_b 10.63169600
_cell_length_c 6.89241689
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.36374047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(GaAs2)2
_chemical_formula_sum 'Sr12 Ga8 As16'
_cell_volume 1000.33893680
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.62334600 0.62736700 0.96475800 1.0
Sr Sr1 1 0.37665400 0.62736700 0.53524200 1.0
Sr Sr2 1 0.37665400 0.37263300 0.03524200 1.0
Sr Sr3 1 0.62334600 0.37263300 0.46475800 1.0
Sr Sr4 1 0.50000000 0.90016200 0.25000000 1.0
Sr Sr5 1 0.50000000 0.09983800 0.75000000 1.0
Sr Sr6 1 0.12334600 0.12736700 0.96475800 1.0
Sr Sr7 1 0.87665400 0.12736700 0.53524200 1.0
Sr Sr8 1 0.87665400 0.87263300 0.03524200 1.0
Sr Sr9 1 0.12334600 0.87263300 0.46475800 1.0
Sr Sr10 1 0.00000000 0.40016200 0.25000000 1.0
Sr Sr11 1 0.00000000 0.59983800 0.75000000 1.0
Ga Ga12 1 0.29621300 0.12101800 0.41734900 1.0
Ga Ga13 1 0.70378700 0.12101800 0.08265100 1.0
Ga Ga14 1 0.70378700 0.87898200 0.58265100 1.0
Ga Ga15 1 0.29621300 0.87898200 0.91734900 1.0
Ga Ga16 1 0.79621300 0.62101800 0.41734900 1.0
Ga Ga17 1 0.20378700 0.62101800 0.08265100 1.0
Ga Ga18 1 0.20378700 0.37898200 0.58265100 1.0
Ga Ga19 1 0.79621300 0.37898200 0.91734900 1.0
As As20 1 0.61596350 0.67475950 0.47643000 1.0
As As21 1 0.38403650 0.67475950 0.02357000 1.0
As As22 1 0.38403650 0.32524050 0.52357000 1.0
As As23 1 0.61596350 0.32524050 0.97643000 1.0
As As24 1 0.34379150 0.08534750 0.07130800 1.0
As As25 1 0.65620850 0.08534750 0.42869200 1.0
As As26 1 0.65620850 0.91465250 0.92869200 1.0
As As27 1 0.34379150 0.91465250 0.57130800 1.0
As As28 1 0.11596350 0.17475950 0.47643000 1.0
As As29 1 0.88403650 0.17475950 0.02357000 1.0
As As30 1 0.88403650 0.82524050 0.52357000 1.0
As As31 1 0.11596350 0.82524050 0.97643000 1.0
As As32 1 0.84379150 0.58534750 0.07130800 1.0
As As33 1 0.15620850 0.58534750 0.42869200 1.0
As As34 1 0.15620850 0.41465250 0.92869200 1.0
As As35 1 0.84379150 0.41465250 0.57130800 1.0
|
[
[
0.27548769807468515,
8.354242120406214,
4.280787058844127
],
[
3.2277821952531958,
6.284996988563826,
1.6385965627256267
],
[
6.649562491645939,
0.03372802796660755,
6.524324216121467
],
[
3.697267994467428,
2.102973159808995,
9.166514712239968
],
[
5.188874378435607,
5.031423237859657,
4.758992173133334
],
[
1.7361758112850167,
3.3565469105131647,
6.04611910183226
],
[
4.021555557585283,
1.4695304301441763,
4.001055592849129
],
[
6.3417404908519845,
4.88824897539708,
8.402422194460739
],
[
2.9034946321353408,
6.918439718228645,
6.804055682116464
],
[
0.5833096988686393,
3.4997211729757405,
2.4026890805048557
],
[
3.639413410004354,
7.894791055529093,
4.527723772674707
],
[
6.753085576033297,
5.949394302927429,
2.045366908286328
],
[
3.28563677971627,
0.493179092843728,
6.277387502290886
],
[
0.17196461368732627,
2.438575845445391,
8.759744366679264
],
[
6.4093083604224725,
2.1678205570260656,
4.292431752541094
],
[
3.9563219480584113,
4.788365026870258,
7.6450093693001815
],
[
0.5157418292981509,
6.220149591346756,
6.512679522424501
],
[
2.968728241662212,
3.5996051215025644,
3.160101905665413
]
] |
[
[
6.892330434690318,
0,
0.03452194372931396
],
[
0.03271975503030586,
8.38797014837282,
2.119033571236279
],
[
0,
0,
8.65155576
]
] |
[
38,
38,
38,
38,
38,
38,
31,
31,
31,
31,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.871311 | 0.7284 | 0 | 15 | 15 |
[
"As",
"Ga",
"Sr"
] |
mp-625402
|
mp-625402
|
Sm(HO)3
|
# generated using pymatgen
data_Sm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38657818
_cell_length_b 6.38657818
_cell_length_c 3.69143700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000187
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(HO)3
_chemical_formula_sum 'Sm2 H6 O6'
_cell_volume 130.39548387
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333300 0.66666700 0.25000000 1
Sm Sm1 1 0.66666700 0.33333300 0.75000000 1
H H2 1 0.86073200 0.72484000 0.25000000 1
H H3 1 0.86410800 0.13926800 0.25000000 1
H H4 1 0.27516000 0.13589200 0.25000000 1
H H5 1 0.13926800 0.27516000 0.75000000 1
H H6 1 0.13589200 0.86073200 0.75000000 1
H H7 1 0.72484000 0.86410800 0.75000000 1
O O8 1 0.91698800 0.60781500 0.25000000 1
O O9 1 0.69082600 0.08301200 0.25000000 1
O O10 1 0.39218500 0.30917400 0.25000000 1
O O11 1 0.08301200 0.39218500 0.75000000 1
O O12 1 0.30917400 0.91698800 0.75000000 1
O O13 1 0.60781500 0.69082600 0.75000000 1
|
# generated using pymatgen
data_Sm(HO)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38657818
_cell_length_b 6.38657818
_cell_length_c 3.69143700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(HO)3
_chemical_formula_sum 'Sm2 H6 O6'
_cell_volume 130.39548630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.25000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.75000000 1.0
H H2 1 0.86073200 0.72484000 0.25000000 1.0
H H3 1 0.86410800 0.13926800 0.25000000 1.0
H H4 1 0.27516000 0.13589200 0.25000000 1.0
H H5 1 0.13926800 0.27516000 0.75000000 1.0
H H6 1 0.13589200 0.86073200 0.75000000 1.0
H H7 1 0.72484000 0.86410800 0.75000000 1.0
O O8 1 0.91698800 0.60781500 0.25000000 1.0
O O9 1 0.69082700 0.08301200 0.25000000 1.0
O O10 1 0.39218500 0.30917300 0.25000000 1.0
O O11 1 0.08301200 0.39218500 0.75000000 1.0
O O12 1 0.30917300 0.91698800 0.75000000 1.0
O O13 1 0.60781500 0.69082700 0.75000000 1.0
|
[
[
2.7685777500000013,
3.6872925619426056,
1.2034459204083094e-7
],
[
0.9228592500000007,
1.8436462809713028,
3.1932891501722955
],
[
2.7685777500000004,
0.7702827907749331,
5.0739703381175465
],
[
2.7685777500000004,
0.7516103412412568,
1.3233884355213217
],
[
2.7685777500000013,
4.009045710897716,
3.182508676878021
],
[
0.9228592500000014,
4.760656052138974,
-1.8806810676006573
],
[
0.9228592500000018,
4.7793285016726506,
1.8699008349955688
],
[
0.9228592500000001,
1.5218931320161913,
0.010780593638866775
],
[
2.76857775,
0.45913429522796917,
4.146939345400847
],
[
2.7685777500000004,
1.7100224858190642,
1.5174446448009482
],
[
2.7685777500000013,
3.3617875928057166,
3.9154930401825423
],
[
0.9228592500000015,
5.071804547685939,
-0.9536500748839591
],
[
0.9228592500000015,
3.8209163570948426,
1.6758446257159407
],
[
0.9228592500000008,
2.169151250108191,
-0.7222037696656539
]
] |
[
[
3.691437,
0,
2.260353253152054e-16
],
[
2.1175579329659427e-15,
5.5309388429139075,
-3.1932889094831114
],
[
0,
0,
6.38657818
]
] |
[
62,
62,
1,
1,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.224624 | 3.7509 | 0 | 176 | 176 |
[
"H",
"O",
"Sm"
] |
mp-1111951
|
mp-1111951
|
Cs2NaNiF6
|
# generated using pymatgen
data_Cs2NaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20867200
_cell_length_b 6.20867141
_cell_length_c 6.20867156
_cell_angle_alpha 59.99999869
_cell_angle_beta 59.99999765
_cell_angle_gamma 59.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaNiF6
_chemical_formula_sum 'Cs2 Na1 Ni1 F6'
_cell_volume 169.23144357
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21953200 0.78046800 0.21953200 1
F F5 1 0.78046800 0.78046800 0.21953200 1
F F6 1 0.78046800 0.21953200 0.78046800 1
F F7 1 0.78046800 0.21953200 0.21953200 1
F F8 1 0.21953200 0.78046800 0.78046800 1
F F9 1 0.21953200 0.21953200 0.78046800 1
|
# generated using pymatgen
data_Cs2NaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.78038751
_cell_length_b 8.78038751
_cell_length_c 8.78038751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaNiF6
_chemical_formula_sum 'Cs8 Na4 Ni4 F24'
_cell_volume 676.92577381
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.75000000 0.25000000 0.75000000 1.0
Na Na8 1 0.50000000 0.00000000 0.00000000 1.0
Na Na9 1 0.50000000 0.50000000 0.50000000 1.0
Na Na10 1 0.00000000 0.00000000 0.50000000 1.0
Na Na11 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.50000000 0.28046800 0.00000000 1.0
F F17 1 0.78046800 0.00000000 0.00000000 1.0
F F18 1 0.50000000 0.71953200 0.00000000 1.0
F F19 1 0.50000000 0.00000000 0.71953200 1.0
F F20 1 0.50000000 0.00000000 0.28046800 1.0
F F21 1 0.21953200 0.00000000 0.00000000 1.0
F F22 1 0.50000000 0.78046800 0.50000000 1.0
F F23 1 0.78046800 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.21953200 0.50000000 1.0
F F25 1 0.50000000 0.50000000 0.21953200 1.0
F F26 1 0.50000000 0.50000000 0.78046800 1.0
F F27 1 0.21953200 0.50000000 0.50000000 1.0
F F28 1 0.00000000 0.28046800 0.50000000 1.0
F F29 1 0.28046800 0.00000000 0.50000000 1.0
F F30 1 0.00000000 0.71953200 0.50000000 1.0
F F31 1 0.00000000 0.00000000 0.21953200 1.0
F F32 1 0.00000000 0.00000000 0.78046800 1.0
F F33 1 0.71953200 0.00000000 0.50000000 1.0
F F34 1 0.00000000 0.78046800 0.00000000 1.0
F F35 1 0.28046800 0.50000000 0.00000000 1.0
F F36 1 0.00000000 0.21953200 0.00000000 1.0
F F37 1 0.00000000 0.50000000 0.71953200 1.0
F F38 1 0.00000000 0.50000000 0.28046800 1.0
F F39 1 0.71953200 0.50000000 0.00000000 1.0
|
[
[
5.376867503392287,
3.8020192503499803,
9.31300652775825
],
[
1.7922891677974295,
1.2673397501166612,
3.1043355092527523
],
[
3.584578335594858,
2.53467950023332,
6.2086710185055
],
[
0,
0,
0
],
[
2.5792188181721127,
3.956472480376198,
7.950004782255392
],
[
5.595297368850097,
3.9564724803761986,
6.208670797664372
],
[
4.589937853017605,
1.1128865200904428,
4.467337254755608
],
[
2.579218818172113,
3.9564724803761986,
4.467337474977863
],
[
4.589937853017605,
1.1128865200904423,
7.950004562033138
],
[
1.573859302339621,
1.1128865200904423,
6.208671239346629
]
] |
[
[
5.376867504809788,
0,
3.104335116103279
],
[
1.7922891663799287,
5.0693590004666405,
3.104335508701105
],
[
0,
0,
6.2086714122066144
]
] |
[
55,
55,
11,
28,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.579723 | 0 | 0.028488 | 225 | 225 |
[
"Cs",
"F",
"Na",
"Ni"
] |
mp-35493
|
mp-35493
|
Zn2SnO4
|
# generated using pymatgen
data_Zn2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21658743
_cell_length_b 6.21658743
_cell_length_c 6.21658743
_cell_angle_alpha 121.25358852
_cell_angle_beta 118.79176487
_cell_angle_gamma 89.97395798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SnO4
_chemical_formula_sum 'Zn4 Sn2 O8'
_cell_volume 169.72327810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.89157800 0.14157800 0.75000000 1
Zn Zn1 1 0.10842200 0.85842200 0.25000000 1
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.50000000 0.00000000 0.00000000 1
Sn Sn4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.25231800 0.73488400 0.51743400 1
O O7 1 0.71745000 0.73488400 0.98256600 1
O O8 1 0.25059800 0.26755300 0.51695500 1
O O9 1 0.25059800 0.73364400 0.98304500 1
O O10 1 0.74940200 0.26635600 0.01695500 1
O O11 1 0.74940200 0.73244700 0.48304500 1
O O12 1 0.28255000 0.26511600 0.01743400 1
O O13 1 0.74768200 0.26511600 0.48256600 1
|
# generated using pymatgen
data_Zn2SnO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09842600
_cell_length_b 6.32977000
_cell_length_c 8.79358000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn2SnO4
_chemical_formula_sum 'Zn8 Sn4 O16'
_cell_volume 339.44655603
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.75000000 0.85842200 1.0
Zn Zn1 1 0.00000000 0.25000000 0.14157800 1.0
Zn Zn2 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn3 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn4 1 0.50000000 0.25000000 0.35842200 1.0
Zn Zn5 1 0.50000000 0.75000000 0.64157800 1.0
Zn Zn6 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn7 1 0.75000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn10 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn11 1 0.00000000 0.00000000 0.50000000 1.0
O O12 1 0.00000000 0.51743400 0.26511600 1.0
O O13 1 0.50000000 0.48256600 0.76511600 1.0
O O14 1 0.73304500 0.25000000 0.99940200 1.0
O O15 1 0.26695500 0.25000000 0.99940200 1.0
O O16 1 0.73304500 0.75000000 0.00059800 1.0
O O17 1 0.26695500 0.75000000 0.00059800 1.0
O O18 1 0.50000000 0.51743400 0.23488400 1.0
O O19 1 0.00000000 0.48256600 0.73488400 1.0
O O20 1 0.50000000 0.01743400 0.76511600 1.0
O O21 1 0.00000000 0.98256600 0.26511600 1.0
O O22 1 0.23304500 0.75000000 0.49940200 1.0
O O23 1 0.76695500 0.75000000 0.49940200 1.0
O O24 1 0.23304500 0.25000000 0.50059800 1.0
O O25 1 0.76695500 0.25000000 0.50059800 1.0
O O26 1 0.00000000 0.01743400 0.73488400 1.0
O O27 1 0.50000000 0.98256600 0.23488400 1.0
|
[
[
1.8559650953475708,
3.125628714534628,
2.919175416234752
],
[
5.272271508520131,
2.0116423153338325,
9.282748084913205
],
[
1.813804211782071,
5.137271029868461,
6.102374529116215
],
[
4.471020407824887,
5.13727102986846,
7.5980021576630685
],
[
2.6572161960428153,
3.5426304503791774e-16,
7.712215058422926
],
[
3.564118301933852,
2.5686355149342304,
6.10096175057398
],
[
5.324883819955517,
4.020171444423564,
9.189274092233788
],
[
4.354737988808064,
1.2724095632198809,
4.6963023308828165
],
[
4.351262521453751,
1.281245669391254,
7.599966276921653
],
[
1.8742569140223462,
1.2812405321202243,
6.205769120062032
],
[
5.253979689845356,
3.8560304977482365,
5.996154381085925
],
[
2.7769740824139517,
3.856025360477207,
4.601957224226305
],
[
2.773498615059639,
3.864861466648581,
7.505621170265142
],
[
1.8033527839121857,
1.1170995854448962,
3.012649408914172
]
] |
[
[
5.314432392085632,
0,
2.991255257093708
],
[
1.8138042117820707,
5.137271029868461,
2.994080814178179
],
[
0,
0,
6.216587429876071
]
] |
[
30,
30,
30,
30,
50,
50,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.909594 | 0.8438 | 0.016982 | 74 | 74 |
[
"O",
"Sn",
"Zn"
] |
mp-1189139
|
mp-1189139
|
Th2Fe7
|
# generated using pymatgen
data_Th2Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12238565
_cell_length_b 5.12238600
_cell_length_c 12.67915608
_cell_angle_alpha 78.34604597
_cell_angle_beta 78.34604757
_cell_angle_gamma 59.99999774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Fe7
_chemical_formula_sum 'Th4 Fe14'
_cell_volume 280.16767040
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.94906100 0.94906100 0.15281800 1
Th Th1 1 0.05093900 0.05093900 0.84718200 1
Th Th2 1 0.85157500 0.85157500 0.44527400 1
Th Th3 1 0.14842500 0.14842500 0.55472600 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
Fe Fe5 1 0.72240700 0.72240700 0.83277800 1
Fe Fe6 1 0.27759300 0.27759300 0.16722200 1
Fe Fe7 1 0.61127900 0.61127900 0.16616200 1
Fe Fe8 1 0.38872100 0.38872100 0.83383800 1
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1
Fe Fe10 1 0.50000000 0.00000000 0.00000000 1
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1
Fe Fe12 1 0.38970000 0.38970000 0.32920500 1
Fe Fe13 1 0.89139500 0.38970000 0.32920500 1
Fe Fe14 1 0.38970000 0.89139500 0.32920500 1
Fe Fe15 1 0.61030000 0.61030000 0.67079500 1
Fe Fe16 1 0.10860500 0.61030000 0.67079500 1
Fe Fe17 1 0.61030000 0.10860500 0.67079500 1
|
# generated using pymatgen
data_Th2Fe7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12238565
_cell_length_b 5.12238565
_cell_length_c 36.98827500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th2Fe7
_chemical_formula_sum 'Th12 Fe42'
_cell_volume 840.50297292
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.33333333 0.66666667 0.71760667 1.0
Th Th1 1 0.00000000 0.00000000 0.94906000 1.0
Th Th2 1 0.33333333 0.66666667 0.81509200 1.0
Th Th3 1 0.00000000 0.00000000 0.85157467 1.0
Th Th4 1 0.00000000 0.00000000 0.05094000 1.0
Th Th5 1 0.66666667 0.33333333 0.28239333 1.0
Th Th6 1 0.00000000 0.00000000 0.14842533 1.0
Th Th7 1 0.66666667 0.33333333 0.18490800 1.0
Th Th8 1 0.66666667 0.33333333 0.38427333 1.0
Th Th9 1 0.33333333 0.66666667 0.61572667 1.0
Th Th10 1 0.66666667 0.33333333 0.48175867 1.0
Th Th11 1 0.33333333 0.66666667 0.51824133 1.0
Fe Fe12 1 0.66666667 0.33333333 0.83333333 1.0
Fe Fe13 1 0.33333333 0.66666667 0.94426000 1.0
Fe Fe14 1 0.00000000 0.00000000 0.72240667 1.0
Fe Fe15 1 0.66666667 0.33333333 0.72205467 1.0
Fe Fe16 1 0.66666667 0.33333333 0.94461200 1.0
Fe Fe17 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe18 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe19 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe20 1 0.33220267 0.16610133 0.77640233 1.0
Fe Fe21 1 0.83389867 0.16610133 0.77640233 1.0
Fe Fe22 1 0.83389867 0.66779733 0.77640233 1.0
Fe Fe23 1 0.00113067 0.50056533 0.89026433 1.0
Fe Fe24 1 0.49943467 0.50056533 0.89026433 1.0
Fe Fe25 1 0.49943467 0.99886933 0.89026433 1.0
Fe Fe26 1 0.33333333 0.66666667 0.16666667 1.0
Fe Fe27 1 0.00000000 0.00000000 0.27759333 1.0
Fe Fe28 1 0.66666667 0.33333333 0.05574000 1.0
Fe Fe29 1 0.33333333 0.66666667 0.05538800 1.0
Fe Fe30 1 0.33333333 0.66666667 0.27794533 1.0
Fe Fe31 1 0.16666667 0.83333333 0.33333333 1.0
Fe Fe32 1 0.16666667 0.33333333 0.33333333 1.0
Fe Fe33 1 0.66666667 0.83333333 0.33333333 1.0
Fe Fe34 1 0.99886933 0.49943467 0.10973567 1.0
Fe Fe35 1 0.50056533 0.49943467 0.10973567 1.0
Fe Fe36 1 0.50056533 0.00113067 0.10973567 1.0
Fe Fe37 1 0.66779733 0.83389867 0.22359767 1.0
Fe Fe38 1 0.16610133 0.83389867 0.22359767 1.0
Fe Fe39 1 0.16610133 0.33220267 0.22359767 1.0
Fe Fe40 1 1.00000000 1.00000000 0.50000000 1.0
Fe Fe41 1 0.66666667 0.33333333 0.61092667 1.0
Fe Fe42 1 0.33333333 0.66666667 0.38907333 1.0
Fe Fe43 1 0.00000000 0.00000000 0.38872133 1.0
Fe Fe44 1 0.00000000 0.00000000 0.61127867 1.0
Fe Fe45 1 0.83333333 0.16666667 0.66666667 1.0
Fe Fe46 1 0.83333333 0.66666667 0.66666667 1.0
Fe Fe47 1 0.33333333 0.16666667 0.66666667 1.0
Fe Fe48 1 0.66553600 0.83276800 0.44306900 1.0
Fe Fe49 1 0.16723200 0.83276800 0.44306900 1.0
Fe Fe50 1 0.16723200 0.33446400 0.44306900 1.0
Fe Fe51 1 0.33446400 0.16723200 0.55693100 1.0
Fe Fe52 1 0.83276800 0.16723200 0.55693100 1.0
Fe Fe53 1 0.83276800 0.66553600 0.55693100 1.0
|
[
[
0.3778898875445822,
0.22436346038866906,
10.846968343397087
],
[
7.040588832975712,
4.180188265963825,
3.9016342752182642
],
[
1.101087704093225,
0.6537455899838692,
7.340615138128064
],
[
6.317391016427069,
3.750806136368626,
7.407987480487286
],
[
3.7092393602601472,
2.2022758631762476,
7.3743013093076755
],
[
2.05931776346539,
1.2226727273733682,
2.6946977110036108
],
[
5.359160957054905,
3.181878998979127,
12.05390490761174
],
[
2.8837184667193694,
1.7121417516194681,
11.376799475372136
],
[
4.5347602538009255,
2.692409974733027,
3.3718031432432145
],
[
4.910083522847367,
4.404551726352495,
14.231240931262686
],
[
1.20084416258722,
2.2022758631762476,
13.196517661955012
],
[
3.7092393602601472,
2.2022758631762476,
1.034723269307675
],
[
4.527497563133536,
2.6880979185929275,
9.76809772520055
],
[
3.3225825388351455,
0.47835634024051255,
9.24898228748271
],
[
2.010598905740497,
2.688097918592928,
9.24898218172776
],
[
2.8909811573867588,
1.7164538077595666,
4.9805048934148015
],
[
4.095896181685149,
3.9261953861119823,
5.4996203311326415
],
[
5.407879814779798,
1.716453807759567,
5.499620436887592
]
] |
[
[
5.016790395345855,
0,
1.0347233747053262
],
[
2.40168832517444,
4.404551726352495,
1.0347231639100238
],
[
0,
0,
12.67915608
]
] |
[
90,
90,
90,
90,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.060955 | 0 | 0.001734 | 166 | 166 |
[
"Fe",
"Th"
] |
mp-1221432
|
mp-1221432
|
Na2(CrSe2)3
|
# generated using pymatgen
data_Na2(CrSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34063551
_cell_length_b 6.34063551
_cell_length_c 7.41172496
_cell_angle_alpha 81.78389648
_cell_angle_beta 81.78389648
_cell_angle_gamma 120.00504499
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2(CrSe2)3
_chemical_formula_sum 'Na2 Cr3 Se6'
_cell_volume 247.27783388
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.16657700 0.83342300 0.50000000 1
Na Na1 1 0.83342300 0.16657700 0.50000000 1
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1
Cr Cr3 1 0.33287000 0.66713000 0.00000000 1
Cr Cr4 1 0.66713000 0.33287000 0.00000000 1
Se Se5 1 0.93280300 0.60033200 0.19828200 1
Se Se6 1 0.26788300 0.26788300 0.19903000 1
Se Se7 1 0.60033200 0.93280300 0.19828200 1
Se Se8 1 0.73211700 0.73211700 0.80097000 1
Se Se9 1 0.06719700 0.39966800 0.80171800 1
Se Se10 1 0.39966800 0.06719700 0.80171800 1
|
# generated using pymatgen
data_Na2(CrSe2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.34015200
_cell_length_b 10.98258200
_cell_length_c 7.41172496
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.60882828
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2(CrSe2)3
_chemical_formula_sum 'Na4 Cr6 Se12'
_cell_volume 494.55566748
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.83342300 0.50000000 1.0
Na Na1 1 0.50000000 0.66657700 0.50000000 1.0
Na Na2 1 0.50000000 0.33342300 0.50000000 1.0
Na Na3 1 0.00000000 0.16657700 0.50000000 1.0
Cr Cr4 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.66713000 0.00000000 1.0
Cr Cr6 1 0.50000000 0.83287000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr8 1 0.50000000 0.16713000 0.00000000 1.0
Cr Cr9 1 0.00000000 0.33287000 0.00000000 1.0
Se Se10 1 0.76656750 0.83376450 0.80171800 1.0
Se Se11 1 0.26788300 0.00000000 0.80097000 1.0
Se Se12 1 0.26656750 0.66623550 0.80171800 1.0
Se Se13 1 0.73211700 0.00000000 0.19903000 1.0
Se Se14 1 0.73343250 0.66623550 0.19828200 1.0
Se Se15 1 0.23343250 0.83376450 0.19828200 1.0
Se Se16 1 0.26656750 0.33376450 0.80171800 1.0
Se Se17 1 0.76788300 0.50000000 0.80097000 1.0
Se Se18 1 0.76656750 0.16623550 0.80171800 1.0
Se Se19 1 0.23211700 0.50000000 0.19903000 1.0
Se Se20 1 0.23343250 0.16623550 0.19828200 1.0
Se Se21 1 0.73343250 0.33376450 0.19828200 1.0
|
[
[
3.037815811479587,
3.6618454371110984,
4.611984401829295
],
[
6.0756316229591745,
1.829445561276983,
5.518106323658589
],
[
0,
0,
0
],
[
3.037815811479587,
1.8355189291212002,
0.906121921829295
],
[
6.0756316229591745,
3.6557720692668814,
1.8122438436585901
],
[
4.456065690306005,
3.6655959888629974,
7.271271844345409
],
[
7.485889008385589,
5.491290998388081,
8.16946578912829
],
[
1.4182498788264177,
1.8256950095250841,
6.365149922516114
],
[
4.6653742375327605,
5.491290998388081,
2.86674685818889
],
[
4.657381744132757,
1.8256950095250837,
2.8588188811424766
],
[
7.695197555612344,
3.6655959888629974,
3.7649408029717715
]
] |
[
[
6.075631622959174,
0,
1.8122438436585897
],
[
3.037815811479588,
5.491290998388081,
0.9061219218292949
],
[
0,
0,
7.41172496
]
] |
[
11,
11,
24,
24,
24,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.977749 | 0 | 0 | 12 | 12 |
[
"Cr",
"Na",
"Se"
] |
mp-1278956
|
mp-1278956
|
VReO4
|
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81241006
_cell_length_b 4.81241232
_cell_length_c 5.69031800
_cell_angle_alpha 89.99845787
_cell_angle_beta 90.00147670
_cell_angle_gamma 91.87934908
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V2 Re2 O8'
_cell_volume 131.71290364
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.49999800 0.50000200 0.75007100 1
V V1 1 0.49999900 0.50000100 0.24998200 1
Re Re2 1 0.00000300 0.99999700 0.97371700 1
Re Re3 1 0.99999900 0.00000100 0.52621900 1
O O4 1 0.19101100 0.80898900 0.24992400 1
O O5 1 0.22043100 0.77957000 0.75008300 1
O O6 1 0.80898700 0.19101300 0.24993500 1
O O7 1 0.77957000 0.22042900 0.75009800 1
O O8 1 0.28691900 0.28691600 0.99669100 1
O O9 1 0.28694200 0.28694300 0.50329300 1
O O10 1 0.71308500 0.71308100 0.99669200 1
O O11 1 0.71305800 0.71305800 0.50329400 1
|
# generated using pymatgen
data_VReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69324934
_cell_length_b 6.91647447
_cell_length_c 5.69031800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VReO4
_chemical_formula_sum 'V4 Re4 O16'
_cell_volume 263.42580722
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.50000000 0.00000000 0.00000000 1.0
V V1 1 0.50000000 0.00000000 0.50000000 1.0
V V2 1 0.00000000 0.50000000 0.00000000 1.0
V V3 1 0.00000000 0.50000000 0.50000000 1.0
Re Re4 1 0.50000000 0.50000000 0.22364600 1.0
Re Re5 1 0.50000000 0.50000000 0.77635400 1.0
Re Re6 1 0.00000000 0.00000000 0.22364600 1.0
Re Re7 1 0.00000000 0.00000000 0.77635400 1.0
O O8 1 0.50000000 0.30898700 0.50000000 1.0
O O9 1 0.50000000 0.27956750 0.00000000 1.0
O O10 1 0.50000000 0.69101300 0.50000000 1.0
O O11 1 0.50000000 0.72043250 0.00000000 1.0
O O12 1 0.28691750 0.00000000 0.24662000 1.0
O O13 1 0.28691750 0.00000000 0.75338000 1.0
O O14 1 0.71308250 0.00000000 0.24662000 1.0
O O15 1 0.71308250 0.00000000 0.75338000 1.0
O O16 1 0.00000000 0.80898700 0.50000000 1.0
O O17 1 0.00000000 0.77956750 0.00000000 1.0
O O18 1 0.00000000 0.19101300 0.50000000 1.0
O O19 1 0.00000000 0.22043250 0.00000000 1.0
O O20 1 0.78691750 0.50000000 0.24662000 1.0
O O21 1 0.78691750 0.50000000 0.75338000 1.0
O O22 1 0.21308250 0.50000000 0.24662000 1.0
O O23 1 0.21308250 0.50000000 0.75338000 1.0
|
[
[
2.4851075854977664,
2.4049011144041463,
4.268015733665514
],
[
2.4851125557328184,
2.4049059242256146,
1.4223502951099551
],
[
0.000014910705155155057,
0.000014429464404320638,
5.540759371245324
],
[
4.970230081700689,
4.809816658272696,
2.9940998890563515
],
[
0.949369567505298,
0.9187288084421344,
1.4220986033045644
],
[
1.095589070320929,
1.0602337560334647,
4.2681549042950415
],
[
4.020855543960339,
3.891083040009094,
1.4220045035253461
],
[
3.8746509518498637,
3.7495925218821684,
4.268098484170191
],
[
3.4769365664762897,
1.3800291658041095,
5.671360786904059
],
[
3.4768102612665723,
1.380139791697876,
2.8637692669845687
],
[
1.4933135539873403,
3.429811541575927,
5.671368819166026
],
[
1.4934199782568502,
3.4296816763962887,
2.8637772989717516
]
] |
[
[
4.812412318256871,
0,
-0.00012952726140017922
],
[
0.15782273367887006,
4.809821468094165,
-0.00012403157780735018
],
[
0,
0,
5.690318
]
] |
[
23,
23,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.192478 | 0 | 0.049909 | 65 | 65 |
[
"O",
"Re",
"V"
] |
mp-4454
|
mp-4454
|
CeCo3B2
|
# generated using pymatgen
data_CeCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03868233
_cell_length_b 5.03868233
_cell_length_c 3.02136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000439
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo3B2
_chemical_formula_sum 'Ce1 Co3 B2'
_cell_volume 66.43062514
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
B B4 1 0.33333300 0.66666700 0.00000000 1
B B5 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_CeCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03868233
_cell_length_b 5.03868233
_cell_length_c 3.02136900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCo3B2
_chemical_formula_sum 'Ce1 Co3 B2'
_cell_volume 66.43062796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.00000000 0.50000000 1.0
Co Co2 1 0.50000000 0.50000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.33333333 0.66666667 0.00000000 1.0
B B5 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.5106845000000009,
2.1818133531739745,
1.259670749670443
],
[
1.5106845000000009,
2.1818133531739745,
3.7790119146704435
],
[
1.5106845000000018,
4.363626706347949,
3.343408865319475e-7
],
[
3.0213690000000013,
2.909084470898633,
2.228939242613973e-7
],
[
3.0213690000000004,
1.4545422354493165,
2.519341276446962
]
] |
[
[
3.021369,
0,
1.8500549374465196e-16
],
[
1.6706444621725457e-15,
4.363626706347949,
-2.519340830659114
],
[
0,
0,
5.038682330000001
]
] |
[
58,
27,
27,
27,
5,
5
] |
[
1,
1,
1
] | -0.490704 | 0 | 0 | 191 | 191 |
[
"Ce",
"Co",
"B"
] |
mp-758524
|
mp-758524
|
Li2NiO2F
|
# generated using pymatgen
data_Li2NiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89996804
_cell_length_b 2.89996804
_cell_length_c 14.30778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000083
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiO2F
_chemical_formula_sum 'Li4 Ni2 O4 F2'
_cell_volume 104.20521542
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333300 0.66666700 0.66665200 1
Li Li1 1 0.33333300 0.66666700 0.16666400 1
Li Li2 1 0.66666700 0.33333300 0.33058200 1
Li Li3 1 0.00000000 0.00000000 0.00278200 1
Ni Ni4 1 0.66666700 0.33333300 0.83370800 1
Ni Ni5 1 0.00000000 0.00000000 0.49963000 1
O O6 1 0.33333300 0.66666700 0.90902100 1
O O7 1 0.66666700 0.33333300 0.57621100 1
O O8 1 0.33333300 0.66666700 0.42428400 1
O O9 1 0.00000000 0.00000000 0.75713800 1
F F10 1 0.66666700 0.33333300 0.08438700 1
F F11 1 0.00000000 0.00000000 0.24894400 1
|
# generated using pymatgen
data_Li2NiO2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.89996804
_cell_length_b 2.89996804
_cell_length_c 14.30778500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2NiO2F
_chemical_formula_sum 'Li4 Ni2 O4 F2'
_cell_volume 104.20521656
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.33333333 0.66666667 0.16391300 1.0
Li Li3 1 0.66666667 0.33333333 0.83608700 1.0
Ni Ni4 1 0.33333333 0.66666667 0.66703900 1.0
Ni Ni5 1 0.66666667 0.33333333 0.33296100 1.0
O O6 1 0.00000000 0.00000000 0.74235200 1.0
O O7 1 0.33333333 0.66666667 0.40954200 1.0
O O8 1 0.00000000 0.00000000 0.25764800 1.0
O O9 1 0.66666667 0.33333333 0.59045800 1.0
F F10 1 0.33333333 0.66666667 0.91771800 1.0
F F11 1 0.66666667 0.33333333 0.08228200 1.0
|
[
[
1.4499840018093042,
0.837148667768457,
4.769261666666668
],
[
1.4499840018093042,
0.837148667768457,
11.923192320760002
],
[
-3.3305506634777175e-17,
1.674297335536914,
9.577888819130003
],
[
0,
0,
14.267980742130002
],
[
-3.3305506634777175e-17,
1.674297335536914,
2.3792701832200005
],
[
0,
0,
7.15918638045
],
[
1.4499840018093042,
0.837148667768457,
1.3017079715150028
],
[
-3.3305506634777175e-17,
1.674297335536914,
6.063481897365
],
[
1.4499840018093042,
0.837148667768457,
8.237220749060002
],
[
0,
0,
3.474817280670002
],
[
-3.3305506634777175e-17,
1.674297335536914,
13.100393947205001
],
[
0,
0,
10.74594777096
]
] |
[
[
2.8999680036186084,
0,
8.214940763217891e-16
],
[
-1.4499840018093042,
2.5114460033053705,
1.7757182889078119e-16
],
[
0,
0,
14.307785
]
] |
[
3,
3,
3,
3,
28,
28,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -2.041925 | 0 | 0.011975 | 164 | 164 |
[
"F",
"Li",
"Ni",
"O"
] |
mp-510670
|
mp-510670
|
FeHO2
|
# generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06009100
_cell_length_b 4.48451200
_cell_length_c 5.04316300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHO2
_chemical_formula_sum 'Fe2 H2 O4'
_cell_volume 69.20740054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.72302500 0.01022500 1
Fe Fe1 1 0.50000000 0.27697500 0.51022500 1
H H2 1 0.00000000 0.81386500 0.49154500 1
H H3 1 0.50000000 0.18613500 0.99154500 1
O O4 1 0.00000000 0.99440400 0.36841500 1
O O5 1 0.50000000 0.00559600 0.86841500 1
O O6 1 0.00000000 0.51015300 0.66161400 1
O O7 1 0.50000000 0.48984700 0.16161400 1
|
# generated using pymatgen
data_FeHO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06009100
_cell_length_b 4.48451200
_cell_length_c 5.04316300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeHO2
_chemical_formula_sum 'Fe2 H2 O4'
_cell_volume 69.20740054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.72302500 0.01022500 1.0
Fe Fe1 1 0.50000000 0.27697500 0.51022500 1.0
H H2 1 0.00000000 0.81386500 0.49154500 1.0
H H3 1 0.50000000 0.18613500 0.99154500 1.0
O O4 1 0.00000000 0.99440400 0.36841500 1.0
O O5 1 0.50000000 0.00559600 0.86841500 1.0
O O6 1 0.00000000 0.51015300 0.66161400 1.0
O O7 1 0.50000000 0.48984700 0.16161400 1.0
|
[
[
-1.9854061401442808e-16,
3.2424142888,
0.051566341675000196
],
[
1.5300455,
1.2420977112,
2.5731478416750004
],
[
-2.234850203310432e-16,
3.6497873588799994,
2.478941556835
],
[
1.5300455,
0.8347246411199999,
5.000523056835
],
[
-2.730605176009174e-16,
4.459416670847999,
1.857976896645
],
[
1.5300455,
0.025095329152,
4.379558396645
],
[
-1.4008656666270533e-16,
2.2877872503359997,
3.336627245082
],
[
1.5300454999999997,
2.196724749664,
0.8150457450820002
]
] |
[
[
3.060091,
0,
1.8737653241248117e-16
],
[
-2.7459716332689473e-16,
4.484512,
2.7459716332689473e-16
],
[
0,
0,
5.043163
]
] |
[
26,
26,
1,
1,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.498978 | 1.8729 | 0.050755 | 31 | 31 |
[
"Fe",
"H",
"O"
] |
mp-3128
|
mp-3128
|
ErCoSi2
|
# generated using pymatgen
data_ErCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36162448
_cell_length_b 8.36162448
_cell_length_c 3.96470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 152.33961446
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoSi2
_chemical_formula_sum 'Er2 Co2 Si4'
_cell_volume 128.68402558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.10750700 0.89249300 0.25000000 1
Er Er1 1 0.89249300 0.10750700 0.75000000 1
Co Co2 1 0.67844300 0.32155700 0.75000000 1
Co Co3 1 0.32155700 0.67844300 0.25000000 1
Si Si4 1 0.75009400 0.24990600 0.25000000 1
Si Si5 1 0.24990600 0.75009400 0.75000000 1
Si Si6 1 0.54212000 0.45788000 0.75000000 1
Si Si7 1 0.45788000 0.54212000 0.25000000 1
|
# generated using pymatgen
data_ErCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99761200
_cell_length_b 16.23841600
_cell_length_c 3.96470000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCoSi2
_chemical_formula_sum 'Er4 Co4 Si8'
_cell_volume 257.36805106
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.50000000 0.39249300 0.75000000 1.0
Er Er1 1 0.00000000 0.10750700 0.25000000 1.0
Er Er2 1 0.00000000 0.89249300 0.75000000 1.0
Er Er3 1 0.50000000 0.60750700 0.25000000 1.0
Co Co4 1 0.00000000 0.32155700 0.25000000 1.0
Co Co5 1 0.50000000 0.17844300 0.75000000 1.0
Co Co6 1 0.50000000 0.82155700 0.25000000 1.0
Co Co7 1 0.00000000 0.67844300 0.75000000 1.0
Si Si8 1 0.00000000 0.24990600 0.75000000 1.0
Si Si9 1 0.50000000 0.25009400 0.25000000 1.0
Si Si10 1 0.00000000 0.45788000 0.25000000 1.0
Si Si11 1 0.50000000 0.04212000 0.75000000 1.0
Si Si12 1 0.50000000 0.74990600 0.75000000 1.0
Si Si13 1 0.00000000 0.75009400 0.25000000 1.0
Si Si14 1 0.50000000 0.95788000 0.25000000 1.0
Si Si15 1 0.00000000 0.54212000 0.75000000 1.0
|
[
[
2.9735250000000004,
3.464403481687093,
5.710883037902081
],
[
0.9911750000000006,
0.41731153645545177,
1.6951315760763388
],
[
0.9911750000000007,
1.2481926360888622,
5.070194724142418
],
[
2.9735250000000004,
2.6335223820536817,
2.3358198898360008
],
[
2.973525,
0.9700638733239315,
3.940427615419771
],
[
0.9911750000000009,
2.911651144818613,
3.4655869985586483
],
[
0.9911750000000008,
1.777359672507108,
7.219686588350838
],
[
2.9735250000000004,
2.1043553456354362,
0.18632802562758108
]
] |
[
[
3.9647,
0,
2.4276785822897555e-16
],
[
6.242273840264979e-16,
3.8817150181425433,
-0.9556098660215806
],
[
0,
0,
8.36162448
]
] |
[
68,
68,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.734639 | 0 | 0.007423 | 63 | 63 |
[
"Er",
"Co",
"Si"
] |
mp-1220607
|
mp-1220607
|
Nd(Fe5W)2
|
# generated using pymatgen
data_Nd(Fe5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69385800
_cell_length_b 6.58304446
_cell_length_c 6.58304446
_cell_angle_alpha 96.64734187
_cell_angle_beta 110.88609006
_cell_angle_gamma 69.11390994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Fe5W)2
_chemical_formula_sum 'Nd1 Fe10 W2'
_cell_volume 177.54614102
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.72627200 0.77372800 0.22627200 1
Fe Fe2 1 0.27372800 0.22627200 0.77372800 1
Fe Fe3 1 0.50000000 0.76963200 0.76963200 1
Fe Fe4 1 0.50000000 0.23036800 0.23036800 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Fe Fe8 1 0.00000000 0.50000000 0.00000000 1
Fe Fe9 1 0.64026100 0.35973900 0.64026100 1
Fe Fe10 1 0.35973900 0.64026100 0.35973900 1
W W11 1 0.00000000 0.35630800 0.35630800 1
W W12 1 0.00000000 0.64369200 0.64369200 1
|
# generated using pymatgen
data_Nd(Fe5W)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69385800
_cell_length_b 8.64139600
_cell_length_c 8.75442000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Fe5W)2
_chemical_formula_sum 'Nd2 Fe20 W4'
_cell_volume 355.09228236
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.27372800 0.50000000 1.0
Fe Fe3 1 0.00000000 0.72627200 0.50000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.76963200 1.0
Fe Fe5 1 0.50000000 0.00000000 0.23036800 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe8 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe10 1 0.50000000 0.85973900 0.50000000 1.0
Fe Fe11 1 0.50000000 0.14026100 0.50000000 1.0
Fe Fe12 1 0.50000000 0.77372800 0.00000000 1.0
Fe Fe13 1 0.50000000 0.22627200 0.00000000 1.0
Fe Fe14 1 0.00000000 0.50000000 0.26963200 1.0
Fe Fe15 1 0.00000000 0.50000000 0.73036800 1.0
Fe Fe16 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe18 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe19 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe20 1 0.00000000 0.35973900 0.00000000 1.0
Fe Fe21 1 0.00000000 0.64026100 0.00000000 1.0
W W22 1 0.00000000 0.00000000 0.35630800 1.0
W W23 1 0.00000000 0.00000000 0.64369200 1.0
W W24 1 0.50000000 0.50000000 0.85630800 1.0
W W25 1 0.50000000 0.50000000 0.14369200 1.0
|
[
[
0,
0,
0
],
[
3.8672346890573848,
4.758396482457384,
3.0314202340883094
],
[
2.682417831343744,
1.3915638168433833,
6.136410560706242
],
[
4.868632663248683,
4.7332062450714485,
6.990151066528047
],
[
1.681019857152446,
1.416754054229319,
2.1776797282665035
],
[
1.7223712887606063e-16,
0,
3.291522229571789
],
[
2.1927147683969834,
0,
4.128228674804981
],
[
3.274826260200564,
3.0749801496503832,
1.2923931678254863
],
[
1.0821114918035806,
3.0749801496503832,
0.4556867225922946
],
[
0.7785554118998566,
2.2123805681101585,
4.542723200252986
],
[
1.3856675717073046,
3.937579731190608,
2.951694704075182
],
[
3.593995872241083,
2.191280054323258,
3.7474835449454478
],
[
2.955656648160046,
3.95868024497751,
5.420347249849104
]
] |
[
[
4.385429536793967,
0,
1.673412890466382
],
[
2.164222983607161,
6.1499602993007665,
0.9113734451845891
],
[
0,
0,
6.583044459143579
]
] |
[
60,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
74,
74
] |
[
1,
1,
1
] | 0.03529 | 0 | 0.046018 | 71 | 71 |
[
"Fe",
"Nd",
"W"
] |
mp-1105187
|
mp-1105187
|
CuPS3
|
# generated using pymatgen
data_CuPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31422200
_cell_length_b 5.31422200
_cell_length_c 15.17665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPS3
_chemical_formula_sum 'Cu4 P4 S12'
_cell_volume 428.60329445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.25000000 1
Cu Cu1 1 0.50000000 0.00000000 0.75000000 1
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1
P P4 1 0.50000000 0.50000000 0.40557700 1
P P5 1 0.00000000 0.00000000 0.90557700 1
P P6 1 0.50000000 0.50000000 0.59442300 1
P P7 1 0.00000000 0.00000000 0.09442300 1
S S8 1 0.28879600 0.71120400 0.50000000 1
S S9 1 0.71120400 0.28879600 0.50000000 1
S S10 1 0.21120400 0.21120400 0.00000000 1
S S11 1 0.78879600 0.78879600 0.00000000 1
S S12 1 0.26337800 0.26337800 0.33929900 1
S S13 1 0.73662200 0.73662200 0.33929900 1
S S14 1 0.23662200 0.76337800 0.83929900 1
S S15 1 0.76337800 0.23662200 0.83929900 1
S S16 1 0.73662200 0.73662200 0.66070100 1
S S17 1 0.26337800 0.26337800 0.66070100 1
S S18 1 0.76337800 0.23662200 0.16070100 1
S S19 1 0.23662200 0.76337800 0.16070100 1
|
# generated using pymatgen
data_CuPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31422200
_cell_length_b 5.31422200
_cell_length_c 15.17665700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuPS3
_chemical_formula_sum 'Cu4 P4 S12'
_cell_volume 428.60329445
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1.0
P P4 1 0.50000000 0.50000000 0.40557700 1.0
P P5 1 0.00000000 0.00000000 0.90557700 1.0
P P6 1 0.50000000 0.50000000 0.59442300 1.0
P P7 1 0.00000000 0.00000000 0.09442300 1.0
S S8 1 0.28879600 0.71120400 0.50000000 1.0
S S9 1 0.71120400 0.28879600 0.50000000 1.0
S S10 1 0.21120400 0.21120400 0.00000000 1.0
S S11 1 0.78879600 0.78879600 0.00000000 1.0
S S12 1 0.26337800 0.26337800 0.33929900 1.0
S S13 1 0.73662200 0.73662200 0.33929900 1.0
S S14 1 0.23662200 0.76337800 0.83929900 1.0
S S15 1 0.76337800 0.23662200 0.83929900 1.0
S S16 1 0.73662200 0.73662200 0.66070100 1.0
S S17 1 0.26337800 0.26337800 0.66070100 1.0
S S18 1 0.76337800 0.23662200 0.16070100 1.0
S S19 1 0.23662200 0.76337800 0.16070100 1.0
|
[
[
-1.6270112405646115e-16,
2.657111,
3.79416425
],
[
2.657111,
0,
11.38249275
],
[
-1.6270112405646115e-16,
2.657111,
11.38249275
],
[
2.657111,
0,
3.79416425
],
[
2.657111,
2.657111,
6.155303016089001
],
[
0,
0,
13.743631516089
],
[
2.657111,
2.657111,
9.021353983911002
],
[
0,
0,
1.4330254839110002
],
[
1.5347260567119998,
3.7794959432879995,
7.5883285
],
[
3.7794959432879995,
1.534726056712,
7.5883285
],
[
1.122384943288,
1.122384943288,
1.3745251282088329e-16
],
[
4.191837056712,
4.191837056712,
5.133519834049614e-16
],
[
1.399649161916,
1.399649161916,
5.149424543443001
],
[
3.9145728380839997,
3.914572838084,
5.149424543443001
],
[
1.2574618380839997,
4.056760161916,
12.737753043443002
],
[
4.056760161916,
1.257461838084,
12.737753043443002
],
[
3.9145728380839997,
3.914572838084,
10.027232456557
],
[
1.399649161916,
1.399649161916,
10.027232456557
],
[
4.056760161916,
1.257461838084,
2.4389039565570005
],
[
1.2574618380839997,
4.056760161916,
2.4389039565570005
]
] |
[
[
5.314222,
0,
3.254022481129223e-16
],
[
-3.254022481129223e-16,
5.314222,
3.254022481129223e-16
],
[
0,
0,
15.176657
]
] |
[
29,
29,
29,
29,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.523828 | 1.1644 | 0 | 136 | 136 |
[
"Cu",
"P",
"S"
] |
mp-1106073
|
mp-1106073
|
BiH(SeO3)2
|
# generated using pymatgen
data_BiH(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62245001
_cell_length_b 4.62245001
_cell_length_c 16.45451005
_cell_angle_alpha 89.87526837
_cell_angle_beta 89.87526837
_cell_angle_gamma 103.63948624
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiH(SeO3)2
_chemical_formula_sum 'Bi2 H2 Se4 O12'
_cell_volume 341.66699676
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.44215500 0.99833500 0.08858900 1
Bi Bi1 1 0.99833500 0.44215500 0.58858900 1
H H2 1 0.25362600 0.17547100 0.87388900 1
H H3 1 0.17547100 0.25362600 0.37388900 1
Se Se4 1 0.99032700 0.47518300 0.93744600 1
Se Se5 1 0.47518300 0.99032700 0.43744600 1
Se Se6 1 0.85135600 0.61417800 0.20523500 1
Se Se7 1 0.61417800 0.85135600 0.70523500 1
O O8 1 0.85103600 0.15816100 0.99117700 1
O O9 1 0.15816100 0.85103600 0.49117700 1
O O10 1 0.31866500 0.62770700 0.98565800 1
O O11 1 0.62770700 0.31866500 0.48565800 1
O O12 1 0.14248500 0.31427100 0.85113400 1
O O13 1 0.31427100 0.14248500 0.35113400 1
O O14 1 0.73470800 0.23673400 0.19632700 1
O O15 1 0.23673400 0.73470800 0.69632700 1
O O16 1 0.76870900 0.72904600 0.10644800 1
O O17 1 0.72904500 0.76870900 0.60644800 1
O O18 1 0.23073100 0.66691700 0.18790700 1
O O19 1 0.66691700 0.23073100 0.68790700 1
|
# generated using pymatgen
data_BiH(SeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71462000
_cell_length_b 7.26713800
_cell_length_c 16.45451005
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.20178646
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BiH(SeO3)2
_chemical_formula_sum 'Bi4 H4 Se8 O24'
_cell_volume 683.33399312
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Bi Bi0 1 0.27975500 0.27809000 0.08858900 1.0
Bi Bi1 1 0.27975500 0.72191000 0.58858900 1.0
Bi Bi2 1 0.77975500 0.77809000 0.08858900 1.0
Bi Bi3 1 0.77975500 0.22191000 0.58858900 1.0
H H4 1 0.78545150 0.96092250 0.87388900 1.0
H H5 1 0.78545150 0.03907750 0.37388900 1.0
H H6 1 0.28545150 0.46092250 0.87388900 1.0
H H7 1 0.28545150 0.53907750 0.37388900 1.0
Se Se8 1 0.26724500 0.74242800 0.93744600 1.0
Se Se9 1 0.26724500 0.25757200 0.43744600 1.0
Se Se10 1 0.26723300 0.88141100 0.20523500 1.0
Se Se11 1 0.26723300 0.11858900 0.70523500 1.0
Se Se12 1 0.76724500 0.24242800 0.93744600 1.0
Se Se13 1 0.76724500 0.75757200 0.43744600 1.0
Se Se14 1 0.76723300 0.38141100 0.20523500 1.0
Se Se15 1 0.76723300 0.61858900 0.70523500 1.0
O O16 1 0.49540150 0.65356250 0.99117700 1.0
O O17 1 0.49540150 0.34643750 0.49117700 1.0
O O18 1 0.52681400 0.15452100 0.98565800 1.0
O O19 1 0.52681400 0.84547900 0.48565800 1.0
O O20 1 0.77162200 0.08589300 0.85113400 1.0
O O21 1 0.77162200 0.91410700 0.35113400 1.0
O O22 1 0.51427900 0.75101300 0.19632700 1.0
O O23 1 0.51427900 0.24898700 0.69632700 1.0
O O24 1 0.25112250 0.98016850 0.10644800 1.0
O O25 1 0.25112250 0.01983150 0.60644800 1.0
O O26 1 0.55117600 0.21809300 0.18790700 1.0
O O27 1 0.55117600 0.78190700 0.68790700 1.0
O O28 1 0.99540150 0.15356250 0.99117700 1.0
O O29 1 0.99540150 0.84643750 0.49117700 1.0
O O30 1 0.02681400 0.65452100 0.98565800 1.0
O O31 1 0.02681400 0.34547900 0.48565800 1.0
O O32 1 0.27162200 0.58589300 0.85113400 1.0
O O33 1 0.27162200 0.41410700 0.35113400 1.0
O O34 1 0.01427900 0.25101300 0.19632700 1.0
O O35 1 0.01427900 0.74898700 0.69632700 1.0
O O36 1 0.75112250 0.48016850 0.10644800 1.0
O O37 1 0.75112250 0.51983150 0.60644800 1.0
O O38 1 0.05117600 0.71809300 0.18790700 1.0
O O39 1 0.05117600 0.28190700 0.68790700 1.0
|
[
[
0.9555962767101839,
4.484594477328856,
1.4721841873764028
],
[
4.132770221602164,
1.986192882272324,
9.699439212376403
],
[
0.9810980025908896,
0.7882286782807091,
14.383733320016535
],
[
0.5346381700492074,
1.1393067045701177,
6.156478295016535
],
[
4.05975145245068,
2.134557095083873,
15.439962000205885
],
[
1.1169953399197834,
4.448621950497232,
7.212706975205885
],
[
3.2658545293780183,
2.758932890158997,
3.3917889834964297
],
[
1.9109770402529325,
3.8243539651928318,
11.619044008496429
],
[
3.761458140321395,
0.7104708811459172,
16.319487419188516
],
[
-0.19658493398374158,
3.8229165015831765,
8.092232394188517
],
[
0.7887755161101984,
2.8197061563309553,
16.228042772616355
],
[
2.5541755489724145,
1.4314666911587792,
8.000787747616355
],
[
0.31605611883724805,
1.4117285189686999,
14.009589275302913
],
[
1.2973823141287253,
0.6400531325679277,
5.782334250302914
],
[
3.138090299434296,
1.0634265942754382,
3.240240178804553
],
[
0.29341767899911486,
3.30036254288323,
11.467495203804553
],
[
2.7586115773549613,
3.274928421139891,
1.766621537895201
],
[
2.5320323744271227,
3.4530975434828868,
9.993876552832239
],
[
0.33956497402247127,
2.9958403692515327,
3.1009506179439237
],
[
2.831274122727303,
1.0364606753730605,
11.328205642943924
]
] |
[
[
4.622439056573795,
0,
0.010062962295436177
],
[
-1.0900532029320846,
4.492073780172844,
0.010062962295436177
],
[
0,
0,
16.45451005
]
] |
[
83,
83,
1,
1,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.340758 | 3.659 | 0.042604 | 9 | 9 |
[
"Bi",
"H",
"O",
"Se"
] |
mvc-16742
|
mvc-16742
|
Li(MnS2)2
|
# generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.97568335
_cell_length_b 6.97568335
_cell_length_c 6.97568335
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MnS2)2
_chemical_formula_sum 'Li2 Mn4 S8'
_cell_volume 240.01880929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.25000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.12500000 0.62500000 0.62500000 1
Mn Mn3 1 0.62500000 0.62500000 0.12500000 1
Mn Mn4 1 0.62500000 0.62500000 0.62500000 1
Mn Mn5 1 0.62500000 0.12500000 0.62500000 1
S S6 1 0.41140900 0.86286400 0.86286400 1
S S7 1 0.86286400 0.86286400 0.41140900 1
S S8 1 0.86286400 0.86286400 0.86286400 1
S S9 1 0.83859100 0.38713600 0.38713600 1
S S10 1 0.38713600 0.83859100 0.38713600 1
S S11 1 0.38713600 0.38713600 0.83859100 1
S S12 1 0.86286400 0.41140900 0.86286400 1
S S13 1 0.38713600 0.38713600 0.38713600 1
|
# generated using pymatgen
data_Li(MnS2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86510600
_cell_length_b 9.86510600
_cell_length_c 9.86510600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(MnS2)2
_chemical_formula_sum 'Li8 Mn16 S32'
_cell_volume 960.07523727
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.25000000 0.25000000 0.75000000 1.0
Li Li1 1 0.50000000 0.00000000 0.00000000 1.0
Li Li2 1 0.25000000 0.75000000 0.25000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Li Li4 1 0.75000000 0.25000000 0.25000000 1.0
Li Li5 1 0.00000000 0.00000000 0.50000000 1.0
Li Li6 1 0.75000000 0.75000000 0.75000000 1.0
Li Li7 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.37500000 0.62500000 0.87500000 1.0
Mn Mn9 1 0.12500000 0.87500000 0.87500000 1.0
Mn Mn10 1 0.12500000 0.12500000 0.12500000 1.0
Mn Mn11 1 0.37500000 0.37500000 0.12500000 1.0
Mn Mn12 1 0.37500000 0.12500000 0.37500000 1.0
Mn Mn13 1 0.12500000 0.37500000 0.37500000 1.0
Mn Mn14 1 0.12500000 0.62500000 0.62500000 1.0
Mn Mn15 1 0.37500000 0.87500000 0.62500000 1.0
Mn Mn16 1 0.87500000 0.62500000 0.37500000 1.0
Mn Mn17 1 0.62500000 0.87500000 0.37500000 1.0
Mn Mn18 1 0.62500000 0.12500000 0.62500000 1.0
Mn Mn19 1 0.87500000 0.37500000 0.62500000 1.0
Mn Mn20 1 0.87500000 0.12500000 0.87500000 1.0
Mn Mn21 1 0.62500000 0.37500000 0.87500000 1.0
Mn Mn22 1 0.62500000 0.62500000 0.12500000 1.0
Mn Mn23 1 0.87500000 0.87500000 0.12500000 1.0
S S24 1 0.13713633 0.36286367 0.13713633 1.0
S S25 1 0.36286367 0.13713633 0.13713633 1.0
S S26 1 0.36286367 0.36286367 0.36286367 1.0
S S27 1 0.11286367 0.88713633 0.11286367 1.0
S S28 1 0.11286367 0.11286367 0.88713633 1.0
S S29 1 0.38713633 0.61286367 0.11286367 1.0
S S30 1 0.13713633 0.13713633 0.36286367 1.0
S S31 1 0.38713633 0.38713633 0.88713633 1.0
S S32 1 0.13713633 0.86286367 0.63713633 1.0
S S33 1 0.36286367 0.63713633 0.63713633 1.0
S S34 1 0.36286367 0.86286367 0.86286367 1.0
S S35 1 0.11286367 0.38713633 0.61286367 1.0
S S36 1 0.11286367 0.61286367 0.38713633 1.0
S S37 1 0.38713633 0.11286367 0.61286367 1.0
S S38 1 0.13713633 0.63713633 0.86286367 1.0
S S39 1 0.38713633 0.88713633 0.38713633 1.0
S S40 1 0.63713633 0.36286367 0.63713633 1.0
S S41 1 0.86286367 0.13713633 0.63713633 1.0
S S42 1 0.86286367 0.36286367 0.86286367 1.0
S S43 1 0.61286367 0.88713633 0.61286367 1.0
S S44 1 0.61286367 0.11286367 0.38713633 1.0
S S45 1 0.88713633 0.61286367 0.61286367 1.0
S S46 1 0.63713633 0.13713633 0.86286367 1.0
S S47 1 0.88713633 0.38713633 0.38713633 1.0
S S48 1 0.63713633 0.86286367 0.13713633 1.0
S S49 1 0.86286367 0.63713633 0.13713633 1.0
S S50 1 0.86286367 0.86286367 0.36286367 1.0
S S51 1 0.61286367 0.38713633 0.11286367 1.0
S S52 1 0.61286367 0.61286367 0.88713633 1.0
S S53 1 0.88713633 0.11286367 0.11286367 1.0
S S54 1 0.63713633 0.63713633 0.36286367 1.0
S S55 1 0.88713633 0.88713633 0.88713633 1.0
|
[
[
6.041118989856134,
4.271716203682098,
10.463525025
],
[
0,
0,
0
],
[
3.020559494928068,
2.135858101841049,
8.7196041875
],
[
4.027412659904089,
4.983668904295782,
6.975683350000001
],
[
6.041118989856134,
2.13585810184105,
6.9756833500000015
],
[
3.0205594949280674,
2.1358581018410487,
5.2317625125000005
],
[
1.1046125661762045,
0.7810747644108645,
5.062445238387125
],
[
2.0137103573647037,
3.352391616055266,
3.487841675000001
],
[
3.8319059397417066,
0.7810747644108645,
3.4878416750000025
],
[
4.93650642367993,
3.4906414392712346,
5.401079786612876
],
[
4.93650642367993,
3.4906414392712346,
8.550286913387126
],
[
4.02740863249143,
0.9193245876268319,
6.975683350000001
],
[
1.1046125661762045,
0.7810747644108645,
1.913238111612877
],
[
2.2092130501144296,
3.4906414392712346,
6.975683350000001
]
] |
[
[
6.041118989856134,
0,
3.4878416750000003
],
[
2.0137063299520435,
5.695621604909465,
3.487841675
],
[
0,
0,
6.975683349999998
]
] |
[
3,
3,
25,
25,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.025816 | 0 | 0 | 227 | 227 |
[
"Li",
"Mn",
"S"
] |
mp-540701
|
mp-540701
|
V3As2
|
# generated using pymatgen
data_V3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43930300
_cell_length_b 9.43930300
_cell_length_c 3.29671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3As2
_chemical_formula_sum 'V12 As8'
_cell_volume 293.73867167
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.17844000 0.13234800 0.50000000 1
V V1 1 0.13234800 0.82156000 0.50000000 1
V V2 1 0.86765200 0.17844000 0.50000000 1
V V3 1 0.82156000 0.86765200 0.50000000 1
V V4 1 0.28478400 0.39763400 0.00000000 1
V V5 1 0.39763400 0.71521600 0.00000000 1
V V6 1 0.60236600 0.28478400 0.00000000 1
V V7 1 0.71521600 0.60236600 0.00000000 1
V V8 1 0.50000000 0.00000000 0.50000000 1
V V9 1 0.00000000 0.50000000 0.50000000 1
V V10 1 0.50000000 0.50000000 0.50000000 1
V V11 1 0.00000000 0.00000000 0.00000000 1
As As12 1 0.41056100 0.24541300 0.50000000 1
As As13 1 0.24541300 0.58943900 0.50000000 1
As As14 1 0.75458700 0.41056100 0.50000000 1
As As15 1 0.58943900 0.75458700 0.50000000 1
As As16 1 0.03955100 0.28552600 0.00000000 1
As As17 1 0.28552600 0.96044900 0.00000000 1
As As18 1 0.71447400 0.03955100 0.00000000 1
As As19 1 0.96044900 0.71447400 0.00000000 1
|
# generated using pymatgen
data_V3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.43930300
_cell_length_b 9.43930300
_cell_length_c 3.29671400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3As2
_chemical_formula_sum 'V12 As8'
_cell_volume 293.73867167
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.13234800 0.17844000 0.50000000 1.0
V V1 1 0.82156000 0.13234800 0.50000000 1.0
V V2 1 0.17844000 0.86765200 0.50000000 1.0
V V3 1 0.86765200 0.82156000 0.50000000 1.0
V V4 1 0.39763400 0.28478400 0.00000000 1.0
V V5 1 0.71521600 0.39763400 0.00000000 1.0
V V6 1 0.28478400 0.60236600 0.00000000 1.0
V V7 1 0.60236600 0.71521600 0.00000000 1.0
V V8 1 0.00000000 0.50000000 0.50000000 1.0
V V9 1 0.50000000 0.00000000 0.50000000 1.0
V V10 1 0.50000000 0.50000000 0.50000000 1.0
V V11 1 0.00000000 0.00000000 0.00000000 1.0
As As12 1 0.24541300 0.41056100 0.50000000 1.0
As As13 1 0.58943900 0.24541300 0.50000000 1.0
As As14 1 0.41056100 0.75458700 0.50000000 1.0
As As15 1 0.75458700 0.58943900 0.50000000 1.0
As As16 1 0.28552600 0.03955100 0.00000000 1.0
As As17 1 0.96044900 0.28552600 0.00000000 1.0
As As18 1 0.03955100 0.71447400 0.00000000 1.0
As As19 1 0.71447400 0.96044900 0.00000000 1.0
|
[
[
1.648357,
1.68434922732,
1.2492728734440002
],
[
1.6483569999999999,
1.249272873444,
7.75495377268
],
[
1.6483569999999996,
8.190030126556,
1.6843492273200007
],
[
1.6483569999999994,
7.7549537726799995,
8.190030126556
],
[
-1.646024779513156e-16,
2.6881624655520002,
3.753387809102
],
[
-2.2982871831877295e-16,
3.753387809102,
6.751140534448
],
[
-3.481618919378273e-16,
5.685915190898,
2.6881624655520002
],
[
3.2967139999999997,
6.751140534448,
5.685915190898001
],
[
1.6483569999999996,
4.7196515,
3.899280613234069e-16
],
[
1.6483569999999999,
2.1669145216943107e-33,
4.7196515
],
[
1.6483569999999999,
4.7196515,
4.7196515
],
[
0,
0,
0
],
[
1.6483569999999999,
3.8754096789830004,
2.3165276671390007
],
[
1.6483569999999996,
2.3165276671390003,
5.563893321017001
],
[
1.6483569999999994,
7.122775332861001,
3.875409678983001
],
[
1.6483569999999994,
5.563893321017001,
7.122775332861001
],
[
-2.2860106626258767e-17,
0.37333387295300013,
2.695166428378
],
[
-1.65031346984126e-16,
2.695166428378,
9.065969127047001
],
[
-4.1295926327247434e-16,
6.744136571622001,
0.37333387295300047
],
[
-5.5513050363034175e-16,
9.065969127047001,
6.744136571622001
]
] |
[
[
3.296714,
0,
2.0186551239021337e-16
],
[
-5.779906102566005e-16,
9.439303,
5.779906102566005e-16
],
[
0,
0,
9.439303
]
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.474602 | 0 | 0.004894 | 83 | 83 |
[
"As",
"V"
] |
mp-7785
|
mp-7785
|
CsCu4S3
|
# generated using pymatgen
data_CsCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96938200
_cell_length_b 3.96938200
_cell_length_c 9.68938700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCu4S3
_chemical_formula_sum 'Cs1 Cu4 S3'
_cell_volume 152.66591822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
Cu Cu1 1 0.50000000 0.00000000 0.14930300 1
Cu Cu2 1 0.50000000 0.00000000 0.85069700 1
Cu Cu3 1 0.00000000 0.50000000 0.85069700 1
Cu Cu4 1 0.00000000 0.50000000 0.14930300 1
S S5 1 0.50000000 0.50000000 0.72895300 1
S S6 1 0.50000000 0.50000000 0.27104700 1
S S7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_CsCu4S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96938200
_cell_length_b 3.96938200
_cell_length_c 9.68938700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCu4S3
_chemical_formula_sum 'Cs1 Cu4 S3'
_cell_volume 152.66591822
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu1 1 0.50000000 0.00000000 0.14930300 1.0
Cu Cu2 1 0.50000000 0.00000000 0.85069700 1.0
Cu Cu3 1 0.00000000 0.50000000 0.85069700 1.0
Cu Cu4 1 0.00000000 0.50000000 0.14930300 1.0
S S5 1 0.50000000 0.50000000 0.72895300 1.0
S S6 1 0.50000000 0.50000000 0.27104700 1.0
S S7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
4.8446935
],
[
1.984691,
0,
1.446654547261
],
[
1.984691,
0,
8.242732452739
],
[
-1.2152727402232797e-16,
1.984691,
8.242732452739
],
[
-1.2152727402232797e-16,
1.984691,
1.446654547261
],
[
1.9846909999999998,
1.984691,
7.063107721811
],
[
1.9846909999999998,
1.984691,
2.626279278189
],
[
0,
0,
0
]
] |
[
[
3.969382,
0,
2.4305454804465594e-16
],
[
-2.4305454804465594e-16,
3.969382,
2.4305454804465594e-16
],
[
0,
0,
9.689387
]
] |
[
55,
29,
29,
29,
29,
16,
16,
16
] |
[
1,
1,
1
] | -0.58943 | 0 | 0.053571 | 123 | 123 |
[
"Cs",
"Cu",
"S"
] |
mp-774702
|
mp-774702
|
Li3BiO4
|
# generated using pymatgen
data_Li3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31172200
_cell_length_b 5.32241900
_cell_length_c 5.39633597
_cell_angle_alpha 70.97539633
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3BiO4
_chemical_formula_sum 'Li6 Bi2 O8'
_cell_volume 171.38061991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.61330500 0.00000000 0.75000000 1
Li Li1 1 0.38669500 0.00000000 0.25000000 1
Li Li2 1 0.84249800 0.50000000 0.75000000 1
Li Li3 1 0.42138300 0.50000000 0.75000000 1
Li Li4 1 0.57861700 0.50000000 0.25000000 1
Li Li5 1 0.15750200 0.50000000 0.25000000 1
Bi Bi6 1 0.14912700 0.00000000 0.75000000 1
Bi Bi7 1 0.85087300 0.00000000 0.25000000 1
O O8 1 0.37367100 0.74840100 0.98624900 1
O O9 1 0.10828600 0.76412700 0.49279900 1
O O10 1 0.62632900 0.74840100 0.48624900 1
O O11 1 0.89171400 0.76412700 0.99279900 1
O O12 1 0.37367100 0.25159900 0.51375100 1
O O13 1 0.89171400 0.23587300 0.50720100 1
O O14 1 0.62632900 0.25159900 0.01375100 1
O O15 1 0.10828600 0.23587300 0.00720100 1
|
# generated using pymatgen
data_Li3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32241900
_cell_length_b 6.31172200
_cell_length_c 5.39633597
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.02460367
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3BiO4
_chemical_formula_sum 'Li6 Bi2 O8'
_cell_volume 171.38061994
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.38669500 0.75000000 1.0
Li Li1 1 0.00000000 0.61330500 0.25000000 1.0
Li Li2 1 0.50000000 0.15750200 0.75000000 1.0
Li Li3 1 0.50000000 0.57861700 0.75000000 1.0
Li Li4 1 0.50000000 0.42138300 0.25000000 1.0
Li Li5 1 0.50000000 0.84249800 0.25000000 1.0
Bi Bi6 1 0.00000000 0.85087300 0.75000000 1.0
Bi Bi7 1 0.00000000 0.14912700 0.25000000 1.0
O O8 1 0.25159900 0.62632900 0.98624900 1.0
O O9 1 0.23587300 0.89171400 0.49279900 1.0
O O10 1 0.25159900 0.37367100 0.48624900 1.0
O O11 1 0.23587300 0.10828600 0.99279900 1.0
O O12 1 0.74840100 0.62632900 0.51375100 1.0
O O13 1 0.76412700 0.10828600 0.50720100 1.0
O O14 1 0.74840100 0.37367100 0.01375100 1.0
O O15 1 0.76412700 0.89171400 0.00720100 1.0
|
[
[
-1.3192995002686463,
3.8261857505835444,
2.4407113387900004
],
[
-0.43976650008954876,
1.2753952501945147,
3.8710106612099997
],
[
1.3419099997313537,
3.8261857505835444,
0.9941088384440006
],
[
1.341909999731354,
3.8261857505835435,
3.6520696484740003
],
[
2.221442999910451,
1.2753952501945147,
2.6596523515259998
],
[
2.221442999910451,
1.275395250194515,
5.317613161555999
],
[
-1.3192995002686463,
3.8261857505835444,
5.370473833306
],
[
-0.4397665000895487,
1.2753952501945145,
0.9412481666940001
],
[
-0.39576178580626925,
5.0314291604363595,
3.953214528538001
],
[
0.38854897087648255,
2.5140540156024267,
5.6282508715079995
],
[
0.4837712143728282,
2.4806386600473305,
2.3585074714620005
],
[
-0.490984029302615,
5.064844515991456,
0.683471128492001
],
[
3.079581785268977,
2.6209423407307284,
3.953214528538001
],
[
3.174804028765323,
2.587526985175632,
0.683471128492001
],
[
3.9591147854480746,
0.07015184034169908,
2.358507471462
],
[
4.0543370289444205,
0.03673648478660287,
5.6282508715079995
]
] |
[
[
5.322419,
0,
3.2590416960355284e-16
],
[
-1.759066000358195,
5.101581000778059,
3.3043027863921136e-16
],
[
0,
0,
6.311722
]
] |
[
3,
3,
3,
3,
3,
3,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.884712 | 1.3761 | 0 | 13 | 13 |
[
"Bi",
"Li",
"O"
] |
mp-753551
|
mp-753551
|
MnCo3O8
|
# generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71932183
_cell_length_b 5.71932183
_cell_length_c 5.71932209
_cell_angle_alpha 58.97694543
_cell_angle_beta 58.97694543
_cell_angle_gamma 58.97693916
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo3O8
_chemical_formula_sum 'Mn1 Co3 O8'
_cell_volume 129.19991652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.50000000 0.00000000 0.50000000 1
Co Co2 1 0.50000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.26121400 0.26121400 0.70544400 1
O O5 1 0.26121400 0.70544400 0.26121400 1
O O6 1 0.73533400 0.73533400 0.73533400 1
O O7 1 0.70544400 0.26121400 0.26121400 1
O O8 1 0.29455600 0.73878600 0.73878600 1
O O9 1 0.26466600 0.26466600 0.26466600 1
O O10 1 0.73878600 0.29455600 0.73878600 1
O O11 1 0.73878600 0.73878600 0.29455600 1
|
# generated using pymatgen
data_MnCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63065434
_cell_length_b 5.63065434
_cell_length_c 14.11676238
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCo3O8
_chemical_formula_sum 'Mn3 Co9 O24'
_cell_volume 387.59973384
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn1 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn2 1 1.00000000 1.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.50000000 0.00000000 0.00000000 1.0
Co Co5 1 0.00000000 0.50000000 0.00000000 1.0
Co Co6 1 0.16666667 0.83333333 0.33333333 1.0
Co Co7 1 0.16666667 0.33333333 0.33333333 1.0
Co Co8 1 0.66666667 0.83333333 0.33333333 1.0
Co Co9 1 0.83333333 0.16666667 0.66666667 1.0
Co Co10 1 0.83333333 0.66666667 0.66666667 1.0
Co Co11 1 0.33333333 0.16666667 0.66666667 1.0
O O12 1 0.51859000 0.03718000 0.74262400 1.0
O O13 1 0.51859000 0.48141000 0.74262400 1.0
O O14 1 0.00000000 0.00000000 0.73533400 1.0
O O15 1 0.96282000 0.48141000 0.74262400 1.0
O O16 1 0.37051333 0.18525667 0.92404267 1.0
O O17 1 0.33333333 0.66666667 0.93133267 1.0
O O18 1 0.81474333 0.18525667 0.92404267 1.0
O O19 1 0.81474333 0.62948667 0.92404267 1.0
O O20 1 0.18525667 0.37051333 0.07595733 1.0
O O21 1 0.18525667 0.81474333 0.07595733 1.0
O O22 1 0.66666667 0.33333333 0.06866733 1.0
O O23 1 0.62948667 0.81474333 0.07595733 1.0
O O24 1 0.03718000 0.51859000 0.25737600 1.0
O O25 1 0.00000000 0.00000000 0.26466600 1.0
O O26 1 0.48141000 0.51859000 0.25737600 1.0
O O27 1 0.48141000 0.96282000 0.25737600 1.0
O O28 1 0.85192333 0.70384667 0.40929067 1.0
O O29 1 0.85192333 0.14807667 0.40929067 1.0
O O30 1 0.33333333 0.66666667 0.40200067 1.0
O O31 1 0.29615333 0.14807667 0.40929067 1.0
O O32 1 0.70384667 0.85192333 0.59070933 1.0
O O33 1 0.66666667 0.33333333 0.59799933 1.0
O O34 1 0.14807667 0.85192333 0.59070933 1.0
O O35 1 0.14807667 0.29615333 0.59070933 1.0
|
[
[
3.284071407143349,
2.304531242483352,
5.6313422434409
],
[
0.8334564144566554,
2.304531242483352,
1.3858405992204499
],
[
3.284071407143349,
2.304531242483352,
2.7716811984409
],
[
4.117527821600005,
4.609062484966704,
4.157521797661349
],
[
1.7156908570910858,
1.2039516479480925,
5.864052591846602
],
[
3.892964253493506,
1.2039516479480925,
7.095316530630004
],
[
4.829778728200695,
3.3892003533205064,
8.617353145564504
],
[
2.456183543079246,
3.2514354756448514,
7.095316530630003
],
[
4.111959271207453,
1.357627009321852,
4.167367956251797
],
[
1.7383640860860037,
1.2198621316461977,
2.645331341317298
],
[
2.675178560793193,
3.4051108370186114,
4.167367956251797
],
[
4.852451957195613,
3.405110837018611,
5.398631895035198
]
] |
[
[
4.901229985373388,
0,
2.7716811984409
],
[
1.6669128289133108,
4.609062484966704,
2.7716811984408998
],
[
0,
0,
5.71932209
]
] |
[
25,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.192148 | 0 | 0.069909 | 166 | 166 |
[
"Co",
"Mn",
"O"
] |
mp-9036
|
mp-9036
|
KSmTe2
|
# generated using pymatgen
data_KSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.67581891
_cell_length_b 8.67581891
_cell_length_c 8.67581893
_cell_angle_alpha 30.57954450
_cell_angle_beta 30.57954450
_cell_angle_gamma 30.57954523
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSmTe2
_chemical_formula_sum 'K1 Sm1 Te2'
_cell_volume 149.83609059
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Te Te2 1 0.23737800 0.23737800 0.23737800 1
Te Te3 1 0.76262200 0.76262200 0.76262200 1
|
# generated using pymatgen
data_KSmTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57564195
_cell_length_b 4.57564195
_cell_length_c 24.79151080
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSmTe2
_chemical_formula_sum 'K3 Sm3 Te6'
_cell_volume 449.50827548
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.66666667 0.33333333 0.33333333 1.0
K K2 1 0.33333333 0.66666667 0.66666667 1.0
Sm Sm3 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm4 1 1.00000000 1.00000000 0.50000000 1.0
Sm Sm5 1 0.66666667 0.33333333 0.83333333 1.0
Te Te6 1 0.00000000 0.00000000 0.23737800 1.0
Te Te7 1 0.66666667 0.33333333 0.09595533 1.0
Te Te8 1 0.66666667 0.33333333 0.57071133 1.0
Te Te9 1 0.33333333 0.66666667 0.42928867 1.0
Te Te10 1 0.33333333 0.66666667 0.90404467 1.0
Te Te11 1 0.00000000 0.00000000 0.76262200 1.0
|
[
[
0,
0,
0
],
[
3.2277992621223897,
1.9564765374236772,
5.544510209188257
],
[
1.5324170664881773,
0.9288489750011155,
3.07031423501122
],
[
4.923181457756602,
2.9841040998462387,
8.018706183365293
]
] |
[
[
4.413684792987909,
0,
1.2066007441882571
],
[
2.0419137312568707,
3.9129530748473544,
1.2066007441882571
],
[
0,
0,
8.67581893
]
] |
[
19,
62,
52,
52
] |
[
1,
1,
1
] | -1.617446 | 1.3181 | 0 | 166 | 166 |
[
"K",
"Sm",
"Te"
] |
mp-20506
|
mp-20506
|
NbNiTe2
|
# generated using pymatgen
data_NbNiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30633600
_cell_length_b 7.48112900
_cell_length_c 8.02431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiTe2
_chemical_formula_sum 'Nb4 Ni4 Te8'
_cell_volume 378.57534497
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.00000000 0.79376900 1
Nb Nb1 1 0.00000000 0.00000000 0.70623100 1
Nb Nb2 1 0.00000000 0.00000000 0.29376900 1
Nb Nb3 1 0.50000000 0.00000000 0.20623100 1
Ni Ni4 1 0.85586600 0.88257000 0.00000000 1
Ni Ni5 1 0.64413400 0.88257000 0.50000000 1
Ni Ni6 1 0.14413400 0.11743000 0.00000000 1
Ni Ni7 1 0.35586600 0.11743000 0.50000000 1
Te Te8 1 0.74893800 0.21865900 0.00000000 1
Te Te9 1 0.75106200 0.21865900 0.50000000 1
Te Te10 1 0.75000000 0.68690100 0.75000000 1
Te Te11 1 0.75000000 0.68690100 0.25000000 1
Te Te12 1 0.25106200 0.78134100 0.00000000 1
Te Te13 1 0.24893800 0.78134100 0.50000000 1
Te Te14 1 0.25000000 0.31309900 0.75000000 1
Te Te15 1 0.25000000 0.31309900 0.25000000 1
|
# generated using pymatgen
data_NbNiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30633600
_cell_length_b 7.48112900
_cell_length_c 8.02431700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbNiTe2
_chemical_formula_sum 'Nb4 Ni4 Te8'
_cell_volume 378.57534497
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.00000000 0.20623100 1.0
Nb Nb1 1 0.00000000 0.00000000 0.29376900 1.0
Nb Nb2 1 0.00000000 0.00000000 0.70623100 1.0
Nb Nb3 1 0.50000000 0.00000000 0.79376900 1.0
Ni Ni4 1 0.85586600 0.88257000 0.00000000 1.0
Ni Ni5 1 0.64413400 0.88257000 0.50000000 1.0
Ni Ni6 1 0.14413400 0.11743000 0.00000000 1.0
Ni Ni7 1 0.35586600 0.11743000 0.50000000 1.0
Te Te8 1 0.74893800 0.21865900 0.00000000 1.0
Te Te9 1 0.75106200 0.21865900 0.50000000 1.0
Te Te10 1 0.75000000 0.68690100 0.25000000 1.0
Te Te11 1 0.75000000 0.68690100 0.75000000 1.0
Te Te12 1 0.25106200 0.78134100 0.00000000 1.0
Te Te13 1 0.24893800 0.78134100 0.50000000 1.0
Te Te14 1 0.25000000 0.31309900 0.25000000 1.0
Te Te15 1 0.25000000 0.31309900 0.75000000 1.0
|
[
[
3.153168,
0,
6.369454080773
],
[
0,
0,
5.667021419227001
],
[
0,
0,
2.357295580773
],
[
3.153168,
0,
1.6548629192270001
],
[
5.397378566976,
6.60262002153,
7.347879930593315e-16
],
[
4.062125433024,
6.60262002153,
4.012158500000001
],
[
0.9089574330240001,
0.8785089784700001,
1.0945075097097665e-16
],
[
2.244210566976,
0.8785089784700001,
4.0121585
],
[
4.723054671168,
1.6358161860109999,
3.8936854207178246e-16
],
[
4.736449328832,
1.6358161860109999,
4.0121585
],
[
4.7297519999999995,
5.138794991229,
6.018237750000001
],
[
4.7297519999999995,
5.138794991229,
2.0060792500000004
],
[
1.5832813288319996,
5.845312813989,
4.548702019585257e-16
],
[
1.5698866711679995,
5.845312813989,
4.012158500000001
],
[
1.5765839999999998,
2.342334008771,
6.01823775
],
[
1.5765839999999998,
2.342334008771,
2.0060792500000004
]
] |
[
[
6.306336,
0,
3.8615170983738615e-16
],
[
-4.58087034192922e-16,
7.481129,
4.58087034192922e-16
],
[
0,
0,
8.024317
]
] |
[
41,
41,
41,
41,
28,
28,
28,
28,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.655147 | 0 | 0 | 53 | 53 |
[
"Nb",
"Ni",
"Te"
] |
mp-1018024
|
mp-1018024
|
MnFeCoGe
|
# generated using pymatgen
data_MnFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04421662
_cell_length_b 4.04421662
_cell_length_c 4.04421662
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeCoGe
_chemical_formula_sum 'Mn1 Fe1 Co1 Ge1'
_cell_volume 46.77224679
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Fe Fe1 1 0.25000000 0.25000000 0.25000000 1
Co Co2 1 0.75000000 0.75000000 0.75000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MnFeCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71938599
_cell_length_b 5.71938599
_cell_length_c 5.71938599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnFeCoGe
_chemical_formula_sum 'Mn4 Fe4 Co4 Ge4'
_cell_volume 187.08898651
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe5 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe6 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.25000000 1.0
Co Co8 1 0.75000000 0.75000000 0.25000000 1.0
Co Co9 1 0.75000000 0.25000000 0.75000000 1.0
Co Co10 1 0.25000000 0.75000000 0.75000000 1.0
Co Co11 1 0.25000000 0.25000000 0.25000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3349295542181583,
1.651044521380543,
4.04421662
],
[
3.5023943313272383,
2.4765667820708135,
6.06632493
],
[
1.1674647771090794,
0.8255222606902709,
2.02210831
],
[
0,
0,
0
]
] |
[
[
3.5023943313272388,
0,
2.02210831
],
[
1.1674647771090794,
3.302089042761085,
2.0221083100000006
],
[
0,
0,
4.04421662
]
] |
[
25,
26,
27,
32
] |
[
1,
1,
1
] | -0.179276 | 0 | 0.006828 | 216 | 216 |
[
"Mn",
"Fe",
"Co",
"Ge"
] |
mp-22486
|
mp-22486
|
Tb(MnGe)2
|
# generated using pymatgen
data_Tb(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11109398
_cell_length_b 6.11109398
_cell_length_c 6.11109398
_cell_angle_alpha 142.30770003
_cell_angle_beta 142.30770003
_cell_angle_gamma 54.36557367
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(MnGe)2
_chemical_formula_sum 'Tb1 Mn2 Ge2'
_cell_volume 84.73632029
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.75000000 0.25000000 0.50000000 1
Mn Mn2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61959400 0.61959400 0.00000000 1
Ge Ge4 1 0.38040600 0.38040600 0.00000000 1
|
# generated using pymatgen
data_Tb(MnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94811000
_cell_length_b 3.94811000
_cell_length_c 10.87229200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(MnGe)2
_chemical_formula_sum 'Tb2 Mn4 Ge4'
_cell_volume 169.47264067
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn3 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88040600 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61959400 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38040600 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11959400 1.0
|
[
[
0,
0,
0
],
[
2.6935091962960174,
0.9277512440916885,
1.7801965673833853
],
[
0.6076288533795625,
2.783253732275066,
1.7801965674765188
],
[
2.045365328750691,
2.299316417326982,
-0.11869859255549223
],
[
1.2557727209248888,
1.4116885590397716,
3.679091727415397
]
] |
[
[
3.7364493677542443,
0,
-1.2753504226631815
],
[
-0.43531131807866474,
3.711004976366755,
-1.275350422476914
],
[
0,
0,
6.11109398
]
] |
[
65,
25,
25,
32,
32
] |
[
1,
1,
1
] | -0.487161 | 0 | 0 | 139 | 139 |
[
"Ge",
"Mn",
"Tb"
] |
mp-861605
|
mp-861605
|
AcH3
|
# generated using pymatgen
data_AcH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10537712
_cell_length_b 4.10537712
_cell_length_c 4.10537712
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcH3
_chemical_formula_sum 'Ac1 H3'
_cell_volume 48.92650285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
H H3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AcH3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80588000
_cell_length_b 5.80588000
_cell_length_c 5.80588000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcH3
_chemical_formula_sum 'Ac4 H12'
_cell_volume 195.70601158
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.50000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.00000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.75000000 0.25000000 0.75000000 1.0
H H5 1 0.75000000 0.25000000 0.25000000 1.0
H H6 1 0.00000000 0.50000000 0.00000000 1.0
H H7 1 0.75000000 0.75000000 0.25000000 1.0
H H8 1 0.75000000 0.75000000 0.75000000 1.0
H H9 1 0.00000000 0.00000000 0.50000000 1.0
H H10 1 0.25000000 0.25000000 0.25000000 1.0
H H11 1 0.25000000 0.25000000 0.75000000 1.0
H H12 1 0.50000000 0.50000000 0.50000000 1.0
H H13 1 0.25000000 0.75000000 0.75000000 1.0
H H14 1 0.25000000 0.75000000 0.25000000 1.0
H H15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.5553608780353954,
2.514019786424186,
6.15806568
],
[
1.1851202926784652,
0.8380065954747283,
2.05268856
],
[
2.37024058535693,
1.6760131909494578,
4.10537712
]
] |
[
[
3.555360878035396,
0,
2.0526885600000004
],
[
1.1851202926784654,
3.3520263818989147,
2.0526885600000004
],
[
0,
0,
4.10537712
]
] |
[
89,
1,
1,
1
] |
[
1,
1,
1
] | -0.670305 | 0.6846 | 0 | 225 | 225 |
[
"Ac",
"H"
] |
mp-1216098
|
mp-1216098
|
Y4MgS7
|
# generated using pymatgen
data_Y4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59003545
_cell_length_b 6.59003545
_cell_length_c 11.49926971
_cell_angle_alpha 75.75579041
_cell_angle_beta 75.75579041
_cell_angle_gamma 33.61253710
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4MgS7
_chemical_formula_sum 'Y4 Mg1 S7'
_cell_volume 267.16483100
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.69243200 0.69243200 0.20433100 1
Y Y1 1 0.30674700 0.30674700 0.80168900 1
Y Y2 1 0.99979300 0.99979300 0.00527200 1
Y Y3 1 0.11359700 0.11359700 0.56793800 1
Mg Mg4 1 0.88563900 0.88563900 0.42161000 1
S S5 1 0.74370200 0.74370200 0.64048300 1
S S6 1 0.26713600 0.26713600 0.35285700 1
S S7 1 0.33888000 0.33888000 0.05070300 1
S S8 1 0.65983900 0.65983900 0.94846400 1
S S9 1 0.03526400 0.03526400 0.22397300 1
S S10 1 0.96231900 0.96231900 0.78487400 1
S S11 1 0.49465000 0.49465000 0.49780600 1
|
# generated using pymatgen
data_Y4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.61712199
_cell_length_b 3.81084000
_cell_length_c 11.49926971
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.89413089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y4MgS7
_chemical_formula_sum 'Y8 Mg2 S14'
_cell_volume 534.32966173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.69243200 0.00000000 0.79566900 1.0
Y Y1 1 0.80674700 0.50000000 0.19831100 1.0
Y Y2 1 0.99979300 0.00000000 0.99472800 1.0
Y Y3 1 0.61359700 0.50000000 0.43206200 1.0
Y Y4 1 0.19243200 0.50000000 0.79566900 1.0
Y Y5 1 0.30674700 0.00000000 0.19831100 1.0
Y Y6 1 0.49979300 0.50000000 0.99472800 1.0
Y Y7 1 0.11359700 0.00000000 0.43206200 1.0
Mg Mg8 1 0.88563900 0.00000000 0.57839000 1.0
Mg Mg9 1 0.38563900 0.50000000 0.57839000 1.0
S S10 1 0.74370200 0.00000000 0.35951700 1.0
S S11 1 0.76713600 0.50000000 0.64714300 1.0
S S12 1 0.83888000 0.50000000 0.94929700 1.0
S S13 1 0.65983900 0.00000000 0.05153600 1.0
S S14 1 0.53526400 0.50000000 0.77602700 1.0
S S15 1 0.96231900 0.00000000 0.21512600 1.0
S S16 1 0.99465000 0.50000000 0.50219400 1.0
S S17 1 0.24370200 0.50000000 0.35951700 1.0
S S18 1 0.26713600 0.00000000 0.64714300 1.0
S S19 1 0.33888000 0.00000000 0.94929700 1.0
S S20 1 0.15983900 0.50000000 0.05153600 1.0
S S21 1 0.03526400 0.00000000 0.77602700 1.0
S S22 1 0.46231900 0.50000000 0.21512600 1.0
S S23 1 0.49465000 0.00000000 0.50219400 1.0
|
[
[
7.681435956542538e-16,
3.7502434124349557,
1.352206005634693
],
[
1.9054199991473528,
2.356375793916444,
8.592113372177074
],
[
4.2350049337423744e-16,
0.0025239959500789272,
0.059952843359040095
],
[
1.9054199991473537,
4.711495686466422,
5.27775694759438
],
[
2.806434036818461e-16,
1.3944285065074216,
4.477331312083102
],
[
9.83484156095869e-16,
3.1250971691471627,
6.5339054733362865
],
[
1.905419999147353,
2.8393613184507287,
3.302413614266225
],
[
1.9054199991473526,
1.9645711472309217,
0.06053099060289307
],
[
7.491631402785877e-16,
4.1476569390095435,
9.803492099548288
],
[
1.9054199991473535,
5.666626965488516,
1.068374621774411
],
[
7.69510614268075e-17,
0.45945261543451027,
8.903277320700182
],
[
1.9054199991473528,
0.06523371175326206,
5.707055263760467
]
] |
[
[
3.8108399982947048,
0,
2.3334665029871574e-16
],
[
-1.9054199991473513,
6.096608575071133,
-1.6215134108218638
],
[
0,
0,
11.49926971
]
] |
[
39,
39,
39,
39,
12,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.237886 | 1.064 | 0.02173 | 8 | 8 |
[
"Mg",
"S",
"Y"
] |
mp-1219298
|
mp-1219298
|
ScMn2O4
|
# generated using pymatgen
data_ScMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01204281
_cell_length_b 6.29565855
_cell_length_c 6.23767700
_cell_angle_alpha 60.30404723
_cell_angle_beta 89.99994389
_cell_angle_gamma 61.52837589
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMn2O4
_chemical_formula_sum 'Sc2 Mn4 O8'
_cell_volume 171.44383705
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.37501100 0.24997800 0.62502000 1
Sc Sc1 1 0.37502300 0.24993500 0.12502800 1
Mn Mn2 1 0.74492000 0.50914200 0.24544800 1
Mn Mn3 1 0.00505900 0.99096600 0.00453400 1
Mn Mn4 1 0.37525400 0.75003500 0.62483300 1
Mn Mn5 1 0.87477000 0.74998700 0.62503100 1
O O6 1 0.13746800 0.72796000 0.42213000 1
O O7 1 0.13745100 0.72795200 0.84994900 1
O O8 1 0.61251300 0.77202900 0.40011900 1
O O9 1 0.61252900 0.77203200 0.82788500 1
O O10 1 0.14047500 0.25934200 0.87033000 1
O O11 1 0.60154200 0.25820900 0.87090200 1
O O12 1 0.14845700 0.24178700 0.37911400 1
O O13 1 0.60952800 0.24064500 0.37967600 1
|
# generated using pymatgen
data_ScMn2O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01204281
_cell_length_b 6.23767700
_cell_length_c 9.14338822
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScMn2O4
_chemical_formula_sum 'Sc4 Mn8 O16'
_cell_volume 342.88785794
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.50000000 0.75000000 0.37042200 1.0
Mn Mn5 1 0.00000000 0.75000000 0.12957800 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn8 1 0.00000000 0.25000000 0.87042200 1.0
Mn Mn9 1 0.50000000 0.25000000 0.62957800 1.0
Mn Mn10 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.75000000 1.0
O O12 1 0.00000000 0.03609700 0.26101300 1.0
O O13 1 0.00000000 0.46390300 0.26101300 1.0
O O14 1 0.50000000 0.03609700 0.23898700 1.0
O O15 1 0.50000000 0.46390300 0.23898700 1.0
O O16 1 0.77014000 0.25000000 0.49532200 1.0
O O17 1 0.22986000 0.25000000 0.49532200 1.0
O O18 1 0.77014000 0.75000000 0.50467800 1.0
O O19 1 0.22986000 0.75000000 0.50467800 1.0
O O20 1 0.50000000 0.53609700 0.76101300 1.0
O O21 1 0.50000000 0.96390300 0.76101300 1.0
O O22 1 0.00000000 0.53609700 0.73898700 1.0
O O23 1 0.00000000 0.96390300 0.73898700 1.0
O O24 1 0.27014000 0.75000000 0.99532200 1.0
O O25 1 0.72986000 0.75000000 0.99532200 1.0
O O26 1 0.27014000 0.25000000 0.00467800 1.0
O O27 1 0.72986000 0.25000000 0.00467800 1.0
|
[
[
0.9344801527335483,
3.220604120160915,
1.7156781309210132
],
[
1.7724375929497478,
0.6442444912730454,
3.2609539311056164
],
[
3.525506911643331,
1.2647448723004964,
0.19680681353466
],
[
0.019138195841002216,
0.0233628029196024,
0.028364828929451195
],
[
0.936077762314856,
3.2196405462425277,
-1.432628600502373
],
[
3.5756411495640523,
3.220660800979644,
-2.8645920113548575
],
[
0.019093758582098327,
2.1751521827197964,
0.014240505645779741
],
[
-0.6979415205830369,
4.379618654325701,
-1.3076760484036112
],
[
2.566548378675364,
2.0617338644438026,
-1.5567039220642427
],
[
1.8497763196017327,
4.265927237559469,
-2.8786205322544753
],
[
-0.7161147468499178,
4.484637905826452,
1.5708855661465797
],
[
1.7196225276835122,
4.48758530840034,
0.2547952190542255
],
[
0.14925644449783568,
1.9534992646806264,
3.176449299410715
],
[
2.5850316168045673,
1.9563951392374892,
1.8604350502018026
]
] |
[
[
5.284906186369665,
0,
-2.8660818813398086
],
[
-1.6758148557216188,
5.15280170260298,
-3.090128401753485
],
[
0,
0,
6.29565855
]
] |
[
21,
21,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.694597 | 0 | 0.030755 | 74 | 74 |
[
"Mn",
"O",
"Sc"
] |
mp-754243
|
mp-754243
|
Cr4OF11
|
# generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09894800
_cell_length_b 5.32814174
_cell_length_c 8.74449812
_cell_angle_alpha 74.73789697
_cell_angle_beta 90.00000000
_cell_angle_gamma 61.41303176
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr4 O1 F11'
_cell_volume 199.01382801
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.74514400 0.51343800 0.25706000 1
Cr Cr1 1 0.50858100 0.98656200 0.49294000 1
Cr Cr2 1 0.25013200 0.49727500 0.74882800 1
Cr Cr3 1 0.99740600 0.00272500 0.00117200 1
O O4 1 0.74893300 0.75000000 0.37500000 1
F F5 1 0.81348000 0.75054200 0.68373600 1
F F6 1 0.81402200 0.74945800 0.06626400 1
F F7 1 0.75497200 0.25490100 0.12824500 1
F F8 1 0.68545400 0.24923100 0.81439700 1
F F9 1 0.68225100 0.25076900 0.43513100 1
F F10 1 0.31282300 0.74960000 0.56282800 1
F F11 1 0.31242300 0.75040000 0.18717200 1
F F12 1 0.24680600 0.75000000 0.87500000 1
F F13 1 0.25987300 0.24509900 0.62175500 1
F F14 1 0.18301900 0.24923100 0.31486900 1
F F15 1 0.18468400 0.25076900 0.93560300 1
|
# generated using pymatgen
data_Cr4OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35719546
_cell_length_b 5.09894800
_cell_length_c 8.74449812
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.44443362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr4OF11
_chemical_formula_sum 'Cr8 O2 F22'
_cell_volume 398.02765650
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.61828100 0.12313700 0.38206000 1.0
Cr Cr1 1 0.38171900 0.12313700 0.61794000 1.0
Cr Cr2 1 0.62636250 0.62623050 0.87382800 1.0
Cr Cr3 1 0.87363750 0.12623050 0.12617200 1.0
Cr Cr4 1 0.11828100 0.62313700 0.38206000 1.0
Cr Cr5 1 0.88171900 0.62313700 0.61794000 1.0
Cr Cr6 1 0.12636250 0.12623050 0.87382800 1.0
Cr Cr7 1 0.37363750 0.62623050 0.12617200 1.0
O O8 1 0.50000000 0.00106700 0.50000000 1.0
O O9 1 0.00000000 0.50106700 0.50000000 1.0
F F10 1 0.49972900 0.93624900 0.80873600 1.0
F F11 1 0.50027100 0.93624900 0.19126400 1.0
F F12 1 0.74754950 0.24257750 0.25324500 1.0
F F13 1 0.75038450 0.31493050 0.93939700 1.0
F F14 1 0.74961550 0.31736450 0.56013100 1.0
F F15 1 0.50020000 0.43737700 0.68782800 1.0
F F16 1 0.49980000 0.43737700 0.31217200 1.0
F F17 1 0.50000000 0.50319400 0.00000000 1.0
F F18 1 0.75245050 0.74257750 0.74675500 1.0
F F19 1 0.75038450 0.81736450 0.43986900 1.0
F F20 1 0.74961550 0.81493050 0.06060300 1.0
F F21 1 0.99972900 0.43624900 0.80873600 1.0
F F22 1 0.00027100 0.43624900 0.19126400 1.0
F F23 1 0.24754950 0.74257750 0.25324500 1.0
F F24 1 0.25038450 0.81493050 0.93939700 1.0
F F25 1 0.24961550 0.81736450 0.56013100 1.0
F F26 1 0.00020000 0.93737700 0.68782800 1.0
F F27 1 0.99980000 0.93737700 0.31217200 1.0
F F28 1 0.00000000 0.00319400 0.00000000 1.0
F F29 1 0.25245050 0.24257750 0.74675500 1.0
F F30 1 0.25038450 0.31736450 0.43986900 1.0
F F31 1 0.24961550 0.31493050 0.06060300 1.0
|
[
[
2.5399746604936593,
2.1717306975967596,
1.5654314828205123
],
[
2.5399797588410586,
0.05997944170384227,
4.291665390228012
],
[
0.006274256152178387,
2.24387295955979,
5.843026363144499
],
[
2.5557533557279792,
4.451257458342016,
-1.3884829239989256
],
[
1.9175460778333606,
1.1158550696503007,
2.9285484365242618
],
[
1.5870424663686715,
1.1134358958592991,
5.629049992061757
],
[
1.5870424663700464,
1.118274243441303,
0.22804688098676634
],
[
3.148995559415857,
3.3256899861654787,
0.07639700035174525
],
[
-1.5810282559329454,
3.350997579145148,
6.0684993964157545
],
[
-1.568617416502898,
3.344132838756659,
2.754165699617177
],
[
4.142268079713867,
1.1176404377617408,
4.5704490080340605
],
[
4.142268079712852,
1.1140697015388608,
1.2866478650144633
],
[
-0.6210824597706407,
1.1158550696503007,
7.300797496524261
],
[
0.5995215594282997,
3.3694404317363276,
4.378146438793828
],
[
0.9808616824470543,
3.350997579145148,
1.7003777395283952
],
[
0.9684508430131024,
3.344132838756659,
7.1305421627298164
]
] |
[
[
5.098948,
0,
3.122205173609399e-16
],
[
-2.549473998730562,
4.4634202786012045,
-1.4025534339029513
],
[
0,
0,
8.74449812
]
] |
[
24,
24,
24,
24,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.882269 | 0.9706 | 0.035821 | 5 | 5 |
[
"Cr",
"F",
"O"
] |
mp-979426
|
mp-979426
|
YHoRu2
|
# generated using pymatgen
data_YHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81186165
_cell_length_b 4.81186165
_cell_length_c 4.81186165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHoRu2
_chemical_formula_sum 'Y1 Ho1 Ru2'
_cell_volume 78.78152753
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YHoRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80500001
_cell_length_b 6.80500001
_cell_length_c 6.80500001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YHoRu2
_chemical_formula_sum 'Y4 Ho4 Ru8'
_cell_volume 315.12611092
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.50000000 0.50000000 1.0
Y Y2 1 0.50000000 0.00000000 0.50000000 1.0
Y Y3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.778129618930738,
1.9644342925611218,
4.81186165
],
[
4.1671944283961055,
2.9466514388416836,
7.2177924749999995
],
[
1.38906480946537,
0.9822171462805609,
2.405930825000001
]
] |
[
[
4.1671944283961055,
0,
2.4059308249999996
],
[
1.3890648094653673,
3.9288685851222453,
2.405930825
],
[
0,
0,
4.811861649999999
]
] |
[
39,
67,
44,
44
] |
[
1,
1,
1
] | -0.315849 | 0 | 0.027473 | 225 | 225 |
[
"Ho",
"Ru",
"Y"
] |
mp-1212660
|
mp-1212660
|
GaCuBr4
|
# generated using pymatgen
data_GaCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92934800
_cell_length_b 5.92934800
_cell_length_c 10.87135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuBr4
_chemical_formula_sum 'Ga2 Cu2 Br8'
_cell_volume 382.20601576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.25000000 1
Ga Ga1 1 0.50000000 0.00000000 0.75000000 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
Br Br4 1 0.22852100 0.26451800 0.12351400 1
Br Br5 1 0.77147900 0.73548300 0.12351400 1
Br Br6 1 0.26451800 0.77147900 0.87648600 1
Br Br7 1 0.77147900 0.26451800 0.37648600 1
Br Br8 1 0.73548300 0.22852100 0.87648600 1
Br Br9 1 0.22852100 0.73548300 0.37648600 1
Br Br10 1 0.73548300 0.77147900 0.62351400 1
Br Br11 1 0.26451800 0.22852100 0.62351400 1
|
# generated using pymatgen
data_GaCuBr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92934800
_cell_length_b 5.92934800
_cell_length_c 10.87135400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuBr4
_chemical_formula_sum 'Ga2 Cu2 Br8'
_cell_volume 382.20601576
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga1 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
Br Br4 1 0.22852100 0.26451800 0.12351400 1.0
Br Br5 1 0.77147900 0.73548200 0.12351400 1.0
Br Br6 1 0.26451800 0.77147900 0.87648600 1.0
Br Br7 1 0.77147900 0.26451800 0.37648600 1.0
Br Br8 1 0.73548200 0.22852100 0.87648600 1.0
Br Br9 1 0.22852100 0.73548200 0.37648600 1.0
Br Br10 1 0.73548200 0.77147900 0.62351400 1.0
Br Br11 1 0.26451800 0.22852100 0.62351400 1.0
|
[
[
-1.8153392623076902e-16,
2.964674,
2.7178385
],
[
2.964674,
0,
8.153515500000001
],
[
0,
0,
0
],
[
0,
0,
5.435677
],
[
1.354980534308,
1.568419274264,
1.342764417956
],
[
4.574367465692,
4.360934655084,
1.3427644179560005
],
[
1.5684192742639997,
4.574367465692,
9.528589582044
],
[
4.574367465692,
1.568419274264,
4.092912582044001
],
[
4.360934655084,
1.354980534308,
9.528589582044
],
[
1.3549805343079997,
4.360934655084,
4.092912582044001
],
[
4.360934655084,
4.574367465692,
6.778441417956
],
[
1.568419274264,
1.354980534308,
6.778441417956
]
] |
[
[
5.929348,
0,
3.6306785246153804e-16
],
[
-3.6306785246153804e-16,
5.929348,
3.6306785246153804e-16
],
[
0,
0,
10.871354
]
] |
[
31,
31,
29,
29,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.031886 | 1.9902 | 0 | 112 | 112 |
[
"Br",
"Cu",
"Ga"
] |
mp-1212755
|
mp-1212755
|
Gd2ZnPtO6
|
# generated using pymatgen
data_Gd2ZnPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80118500
_cell_length_b 5.41821700
_cell_length_c 9.51089888
_cell_angle_alpha 55.13976158
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2ZnPtO6
_chemical_formula_sum 'Gd4 Zn2 Pt2 O12'
_cell_volume 245.30084938
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.42796800 0.22997500 0.74652500 1
Gd Gd1 1 0.57203200 0.77002500 0.25347500 1
Gd Gd2 1 0.92796800 0.77002500 0.75347500 1
Gd Gd3 1 0.07203200 0.22997500 0.24652500 1
Zn Zn4 1 0.00000000 0.50000000 0.50000000 1
Zn Zn5 1 0.50000000 0.50000000 0.00000000 1
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1
Pt Pt7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.04827900 0.36700700 0.75396000 1
O O9 1 0.95172100 0.63299300 0.24604000 1
O O10 1 0.54827900 0.63299300 0.74604000 1
O O11 1 0.45172100 0.36700700 0.25396000 1
O O12 1 0.70290000 0.87885400 0.93534200 1
O O13 1 0.29710000 0.12114600 0.06465800 1
O O14 1 0.20290000 0.12114600 0.56465800 1
O O15 1 0.79710000 0.87885400 0.43534200 1
O O16 1 0.19135100 0.74683100 0.94473100 1
O O17 1 0.80864900 0.25316900 0.05526900 1
O O18 1 0.69135100 0.25316900 0.55526900 1
O O19 1 0.30864900 0.74683100 0.44473100 1
|
# generated using pymatgen
data_Gd2ZnPtO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41821700
_cell_length_b 5.80118500
_cell_length_c 9.51089888
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.86023842
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2ZnPtO6
_chemical_formula_sum 'Gd4 Zn2 Pt2 O12'
_cell_volume 245.30084950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.77002500 0.57203200 0.74652500 1.0
Gd Gd1 1 0.22997500 0.42796800 0.25347500 1.0
Gd Gd2 1 0.22997500 0.07203200 0.75347500 1.0
Gd Gd3 1 0.77002500 0.92796800 0.24652500 1.0
Zn Zn4 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn5 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt6 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.63299300 0.95172100 0.75396000 1.0
O O9 1 0.36700700 0.04827900 0.24604000 1.0
O O10 1 0.36700700 0.45172100 0.74604000 1.0
O O11 1 0.63299300 0.54827900 0.25396000 1.0
O O12 1 0.12114600 0.29710000 0.93534200 1.0
O O13 1 0.87885400 0.70290000 0.06465800 1.0
O O14 1 0.87885400 0.79710000 0.56465800 1.0
O O15 1 0.12114600 0.20290000 0.43534200 1.0
O O16 1 0.25316900 0.80864900 0.94473100 1.0
O O17 1 0.74683100 0.19135100 0.05526900 1.0
O O18 1 0.74683100 0.30864900 0.55526900 1.0
O O19 1 0.25316900 0.69135100 0.44473100 1.0
|
[
[
5.290874843019914,
2.4827215420799997,
1.9659672677312883
],
[
0.12732776119914696,
3.31846345792,
5.825719526307709
],
[
2.8364290633086786,
5.383314042079999,
1.917386184420817
],
[
2.581773540910383,
0.41787095792,
5.874300609618181
],
[
-3.5522013207558194e-16,
5.801185,
3.902088369453196
],
[
2.7091013021095307,
2.9005924999999997,
7.797931766472694
],
[
0,
0,
0
],
[
2.7091013021095307,
2.9005924999999997,
3.895843397019499
],
[
0.6554237144245675,
0.28007541061499996,
1.918628773679754
],
[
4.762778889794495,
5.5211095893849995,
5.8730580203592435
],
[
2.0536775876849647,
3.180667910615,
1.9772146233397434
],
[
3.364525016534098,
2.620517089385,
5.814472170699254
],
[
4.411478887544742,
4.077652936499999,
0.4944331964329575
],
[
1.0067237166743184,
1.7235320635,
7.297253597606041
],
[
3.715825018783849,
1.1770604365000001,
3.3889202557191487
],
[
1.7023775854352117,
4.624124563500001,
4.402766538319849
],
[
3.7470230293789424,
1.110062550935,
0.42269147293023246
],
[
1.6711795748401186,
4.691122449065,
7.368995321108765
],
[
4.38028087694965,
4.010655050935,
3.460661979221873
],
[
1.037921727269412,
1.7905299490650002,
4.331024814817126
]
] |
[
[
5.418202604219061,
0,
-0.012489944867393233
],
[
-3.5522013207558194e-16,
5.801185,
3.5522013207558194e-16
],
[
0,
0,
7.804176738906391
]
] |
[
64,
64,
64,
64,
30,
30,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.602121 | 0 | 0 | 14 | 14 |
[
"Gd",
"O",
"Pt",
"Zn"
] |
mp-1226628
|
mp-1226628
|
CeMnAl
|
# generated using pymatgen
data_CeMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41634773
_cell_length_b 5.51178705
_cell_length_c 5.47737358
_cell_angle_alpha 90.00000000
_cell_angle_beta 59.62658636
_cell_angle_gamma 120.58461699
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnAl
_chemical_formula_sum 'Ce2 Mn2 Al2'
_cell_volume 113.93107015
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.22179800 0.11089900 0.13910100 1
Ce Ce1 1 0.77820200 0.88910100 0.86089900 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Mn Mn3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.00000000 1
Al Al5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CeMnAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47737358
_cell_length_b 5.51178705
_cell_length_c 7.54757400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMnAl
_chemical_formula_sum 'Ce4 Mn4 Al4'
_cell_volume 227.86214024
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.25000000 0.86089900 1.0
Ce Ce1 1 0.00000000 0.75000000 0.13910100 1.0
Ce Ce2 1 0.50000000 0.75000000 0.36089900 1.0
Ce Ce3 1 0.50000000 0.25000000 0.63910100 1.0
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.50000000 1.0
Al Al8 1 0.25000000 0.75000000 0.75000000 1.0
Al Al9 1 0.25000000 0.25000000 0.25000000 1.0
Al Al10 1 0.75000000 0.25000000 0.25000000 1.0
Al Al11 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0.8829920257932287,
3.8163963019628,
-1.4939732835291564
],
[
0.7539079468464935,
0.6166397475189629,
4.140777513518873
],
[
0.8184499863198611,
2.2165180247408816,
1.3234021149948583
],
[
-1.5540399538614553,
2.216518024740882,
-0.07882490117455541
],
[
2.3724899401813166,
6.76663890641458e-17,
1.4022270161694135
],
[
-1.554039953861455,
2.2165180247408816,
2.6293489638254446
]
] |
[
[
4.744979880362633,
0,
-2.611893697661173
],
[
-3.108079907722911,
4.433036049481763,
-0.15764980234911033
],
[
0,
0,
5.41634773
]
] |
[
58,
58,
25,
25,
13,
13
] |
[
1,
1,
1
] | -0.206342 | 0 | 0.025739 | 74 | 74 |
[
"Al",
"Ce",
"Mn"
] |
mp-1217467
|
mp-1217467
|
TbLu
|
# generated using pymatgen
data_TbLu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56207127
_cell_length_b 3.56207127
_cell_length_c 5.66781800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998645
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbLu
_chemical_formula_sum 'Tb1 Lu1'
_cell_volume 62.28045783
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1
Lu Lu1 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_TbLu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56207127
_cell_length_b 3.56207127
_cell_length_c 5.66781800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbLu
_chemical_formula_sum 'Tb1 Lu1'
_cell_volume 62.28044930
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
2.833909
],
[
1.7810359997706515,
1.0282813331034117,
7.454065686398032e-16
]
] |
[
[
3.5620719995413026,
0,
1.0090528734811984e-15
],
[
-1.7810359997706515,
3.0848439993102357,
2.1811395895701237e-16
],
[
0,
0,
5.667818
]
] |
[
65,
71
] |
[
1,
1,
1
] | 0.015449 | 0 | 0.015449 | 187 | 187 |
[
"Lu",
"Tb"
] |
mp-3104
|
mp-3104
|
BaZrN2
|
# generated using pymatgen
data_BaZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20427800
_cell_length_b 4.20427800
_cell_length_c 8.48690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrN2
_chemical_formula_sum 'Ba2 Zr2 N4'
_cell_volume 150.01404977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.15258300 1
Ba Ba1 1 0.50000000 0.00000000 0.84741700 1
Zr Zr2 1 0.50000000 0.00000000 0.41286200 1
Zr Zr3 1 0.00000000 0.50000000 0.58713800 1
N N4 1 0.00000000 0.50000000 0.82451200 1
N N5 1 0.50000000 0.00000000 0.17548800 1
N N6 1 0.00000000 0.00000000 0.50000000 1
N N7 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaZrN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20427800
_cell_length_b 4.20427800
_cell_length_c 8.48690000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaZrN2
_chemical_formula_sum 'Ba2 Zr2 N4'
_cell_volume 150.01404977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.50000000 0.15258300 1.0
Ba Ba1 1 0.50000000 0.00000000 0.84741700 1.0
Zr Zr2 1 0.50000000 0.00000000 0.41286200 1.0
Zr Zr3 1 0.00000000 0.50000000 0.58713800 1.0
N N4 1 0.00000000 0.50000000 0.82451200 1.0
N N5 1 0.50000000 0.00000000 0.17548800 1.0
N N6 1 0.00000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.287188898856409e-16,
2.102139,
1.2949566627000002
],
[
2.102139,
0,
7.191943337300001
],
[
2.102139,
0,
3.5039185078000004
],
[
-1.287188898856409e-16,
2.102139,
4.9829814922
],
[
-1.287188898856409e-16,
2.102139,
6.9975508928000005
],
[
2.102139,
0,
1.4893491072000002
],
[
0,
0,
4.24345
],
[
2.102139,
2.102139,
4.24345
]
] |
[
[
4.204278,
0,
2.574377797712818e-16
],
[
-2.574377797712818e-16,
4.204278,
2.574377797712818e-16
],
[
0,
0,
8.4869
]
] |
[
56,
56,
40,
40,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.424757 | 1.0042 | 0 | 129 | 129 |
[
"Ba",
"Zr",
"N"
] |
mp-1105431
|
mp-1105431
|
Mn7PbO12
|
# generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55520609
_cell_length_b 6.55520609
_cell_length_c 6.55520609
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7PbO12
_chemical_formula_sum 'Mn7 Pb1 O12'
_cell_volume 216.83888192
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.50000000 0.00000000 1
Mn Mn6 1 0.50000000 0.50000000 0.50000000 1
Pb Pb7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.18158200 0.86878000 0.68719700 1
O O9 1 0.81841800 0.13122000 0.31280300 1
O O10 1 0.81841800 0.50561500 0.68719700 1
O O11 1 0.18158200 0.49438500 0.31280300 1
O O12 1 0.86878000 0.68719700 0.18158200 1
O O13 1 0.13122000 0.31280300 0.81841800 1
O O14 1 0.50561500 0.68719700 0.81841800 1
O O15 1 0.49438500 0.31280300 0.18158200 1
O O16 1 0.68719700 0.18158200 0.86878000 1
O O17 1 0.31280300 0.81841800 0.13122000 1
O O18 1 0.68719700 0.81841800 0.50561500 1
O O19 1 0.31280300 0.18158200 0.49438500 1
|
# generated using pymatgen
data_Mn7PbO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56930000
_cell_length_b 7.56930000
_cell_length_c 7.56930000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn7PbO12
_chemical_formula_sum 'Mn14 Pb2 O24'
_cell_volume 433.67776413
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn5 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn10 1 0.75000000 0.25000000 0.75000000 1.0
Mn Mn11 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn12 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn13 1 0.75000000 0.75000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.18158250 0.68719750 1.0
O O17 1 0.50000000 0.31841750 0.81280250 1.0
O O18 1 0.50000000 0.31841750 0.18719750 1.0
O O19 1 0.00000000 0.18158250 0.31280250 1.0
O O20 1 0.18158250 0.68719750 0.00000000 1.0
O O21 1 0.31841750 0.81280250 0.50000000 1.0
O O22 1 0.31841750 0.18719750 0.50000000 1.0
O O23 1 0.18158250 0.31280250 0.00000000 1.0
O O24 1 0.68719750 0.00000000 0.18158250 1.0
O O25 1 0.81280250 0.50000000 0.31841750 1.0
O O26 1 0.18719750 0.50000000 0.31841750 1.0
O O27 1 0.31280250 0.00000000 0.18158250 1.0
O O28 1 0.50000000 0.68158250 0.18719750 1.0
O O29 1 0.00000000 0.81841750 0.31280250 1.0
O O30 1 0.00000000 0.81841750 0.68719750 1.0
O O31 1 0.50000000 0.68158250 0.81280250 1.0
O O32 1 0.68158250 0.18719750 0.50000000 1.0
O O33 1 0.81841750 0.31280250 0.00000000 1.0
O O34 1 0.81841750 0.68719750 0.00000000 1.0
O O35 1 0.68158250 0.81280250 0.50000000 1.0
O O36 1 0.18719750 0.50000000 0.68158250 1.0
O O37 1 0.31280250 0.00000000 0.81841750 1.0
O O38 1 0.68719750 0.00000000 0.81841750 1.0
O O39 1 0.81280250 0.50000000 0.68158250 1.0
|
[
[
1.5450768930711558,
2.6761516798066456,
4.3701373930911345
],
[
0,
5.352303359613291,
-4.440892098500626e-16
],
[
4.635230679213468,
2.676151679806645,
-7.265942600479575e-10
],
[
1.5450768930711558,
2.6761516798066456,
1.0925343480911351
],
[
2.0801091806026752e-17,
3.6028547852956016e-17,
3.2776030449999998
],
[
4.635230679213468,
2.6761516798066456,
3.2776030442734054
],
[
-5.451024313993456e-16,
5.35230335961329,
3.2776030449999993
],
[
0,
0,
0
],
[
1.3720993545842675,
0.9718873009486599,
2.16052818991932
],
[
1.7180544315580442,
4.380416058664632,
0.024540506262949395
],
[
-0.5958187318136721,
4.380421410967991,
-1.6116148976826772
],
[
3.6859725179559835,
0.9718819486453006,
3.796683593864946
],
[
3.4956468561136926,
2.706204863170873,
1.6116214524342038
],
[
-0.40549306997138074,
2.646098496442417,
0.5734472437480659
],
[
-1.562428106580345,
4.649968760461475,
2.209607018375151
],
[
4.652581892722656,
0.7023345991518155,
-0.024538322192880865
],
[
-0.15562632497769954,
1.6742111954937562,
4.394673529752598
],
[
3.2457801111200104,
3.6780921641195343,
-2.209604833570328
],
[
2.088841984357259,
1.674216547797116,
-0.5734537992180297
],
[
1.0013118017850517,
3.678086811816174,
2.7585224954002987
]
] |
[
[
6.180307572284623,
0,
-2.1850686976354585
],
[
-3.0901537861423116,
5.352303359613291,
-2.1850686961822707
],
[
0,
0,
6.5552060899999995
]
] |
[
25,
25,
25,
25,
25,
25,
25,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.91385 | 0 | 0.025449 | 204 | 204 |
[
"Mn",
"O",
"Pb"
] |
mp-557964
|
mp-557964
|
Li9S3N
|
# generated using pymatgen
data_Li9S3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51606600
_cell_length_b 5.51606600
_cell_length_c 5.51606600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9S3N
_chemical_formula_sum 'Li9 S3 N1'
_cell_volume 167.83725257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.78240700 0.21759300 0.78240700 1
Li Li1 1 0.21759300 0.21759300 0.21759300 1
Li Li2 1 0.78240700 0.78240700 0.78240700 1
Li Li3 1 0.21759300 0.78240700 0.21759300 1
Li Li4 1 0.78240700 0.21759300 0.21759300 1
Li Li5 1 0.78240700 0.78240700 0.21759300 1
Li Li6 1 0.50000000 0.50000000 0.50000000 1
Li Li7 1 0.21759300 0.78240700 0.78240700 1
Li Li8 1 0.21759300 0.21759300 0.78240700 1
S S9 1 0.50000000 0.50000000 0.00000000 1
S S10 1 0.00000000 0.50000000 0.50000000 1
S S11 1 0.50000000 0.00000000 0.50000000 1
N N12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li9S3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51606600
_cell_length_b 5.51606600
_cell_length_c 5.51606600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li9S3N
_chemical_formula_sum 'Li9 S3 N1'
_cell_volume 167.83725257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.78240700 0.21759300 0.78240700 1.0
Li Li1 1 0.21759300 0.21759300 0.21759300 1.0
Li Li2 1 0.78240700 0.78240700 0.78240700 1.0
Li Li3 1 0.21759300 0.78240700 0.21759300 1.0
Li Li4 1 0.78240700 0.21759300 0.21759300 1.0
Li Li5 1 0.78240700 0.78240700 0.21759300 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.21759300 0.78240700 0.78240700 1.0
Li Li8 1 0.21759300 0.21759300 0.78240700 1.0
S S9 1 0.50000000 0.50000000 0.00000000 1.0
S S10 1 0.00000000 0.50000000 0.50000000 1.0
S S11 1 0.50000000 0.00000000 0.50000000 1.0
N N12 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
4.315808650862,
1.2002573491380002,
4.315808650862
],
[
1.2002573491380002,
1.2002573491380002,
1.2002573491380002
],
[
4.315808650862,
4.315808650862,
4.315808650862
],
[
1.200257349138,
4.315808650862,
1.2002573491380004
],
[
4.315808650862,
1.2002573491380002,
1.2002573491380004
],
[
4.315808650862,
4.315808650862,
1.2002573491380006
],
[
2.758033,
2.758033,
2.7580330000000006
],
[
1.200257349138,
4.315808650862,
4.315808650862
],
[
1.2002573491380002,
1.2002573491380002,
4.315808650862
],
[
2.758033,
2.758033,
3.377616285392772e-16
],
[
-1.688808142696386e-16,
2.758033,
2.758033
],
[
2.758033,
0,
2.758033
],
[
0,
0,
0
]
] |
[
[
5.516066,
0,
3.377616285392772e-16
],
[
-3.377616285392772e-16,
5.516066,
3.377616285392772e-16
],
[
0,
0,
5.516066
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
16,
16,
16,
7
] |
[
1,
1,
1
] | -1.173723 | 2.4444 | 0.007895 | 221 | 221 |
[
"Li",
"N",
"S"
] |
mp-1187591
|
mp-1187591
|
Ti3N2
|
# generated using pymatgen
data_Ti3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67939287
_cell_length_b 5.67939287
_cell_length_c 5.67939291
_cell_angle_alpha 54.46489896
_cell_angle_beta 54.46489896
_cell_angle_gamma 54.46489614
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3N2
_chemical_formula_sum 'Ti6 N4'
_cell_volume 112.81817823
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.57305000 0.92695000 0.25000000 1
Ti Ti1 1 0.25000000 0.57305000 0.92695000 1
Ti Ti2 1 0.92695000 0.25000000 0.57305000 1
Ti Ti3 1 0.07305000 0.75000000 0.42695000 1
Ti Ti4 1 0.75000000 0.42695000 0.07305000 1
Ti Ti5 1 0.42695000 0.07305000 0.75000000 1
N N6 1 0.84059500 0.84059500 0.84059500 1
N N7 1 0.65940500 0.65940500 0.65940500 1
N N8 1 0.34059500 0.34059500 0.34059500 1
N N9 1 0.15940500 0.15940500 0.15940500 1
|
# generated using pymatgen
data_Ti3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19779813
_cell_length_b 5.19779813
_cell_length_c 14.46541441
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3N2
_chemical_formula_sum 'Ti18 N12'
_cell_volume 338.45452799
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.65638333 0.66666667 0.41666667 1.0
Ti Ti1 1 0.33333333 0.98971667 0.41666667 1.0
Ti Ti2 1 0.01028333 0.34361667 0.41666667 1.0
Ti Ti3 1 0.32305000 0.32305000 0.25000000 1.0
Ti Ti4 1 0.00000000 0.67695000 0.25000000 1.0
Ti Ti5 1 0.67695000 0.00000000 0.25000000 1.0
Ti Ti6 1 0.32305000 0.00000000 0.75000000 1.0
Ti Ti7 1 0.00000000 0.32305000 0.75000000 1.0
Ti Ti8 1 0.67695000 0.67695000 0.75000000 1.0
Ti Ti9 1 0.98971667 0.65638333 0.58333333 1.0
Ti Ti10 1 0.66666667 0.01028333 0.58333333 1.0
Ti Ti11 1 0.34361667 0.33333333 0.58333333 1.0
Ti Ti12 1 0.98971667 0.33333333 0.08333333 1.0
Ti Ti13 1 0.66666667 0.65638333 0.08333333 1.0
Ti Ti14 1 0.34361667 0.01028333 0.08333333 1.0
Ti Ti15 1 0.65638333 0.98971667 0.91666667 1.0
Ti Ti16 1 0.33333333 0.34361667 0.91666667 1.0
Ti Ti17 1 0.01028333 0.66666667 0.91666667 1.0
N N18 1 0.00000000 0.00000000 0.34059500 1.0
N N19 1 0.66666667 0.33333333 0.49273833 1.0
N N20 1 0.66666667 0.33333333 0.17392833 1.0
N N21 1 0.33333333 0.66666667 0.32607167 1.0
N N22 1 0.66666667 0.33333333 0.67392833 1.0
N N23 1 0.33333333 0.66666667 0.82607167 1.0
N N24 1 0.33333333 0.66666667 0.50726167 1.0
N N25 1 0.00000000 0.00000000 0.65940500 1.0
N N26 1 0.33333333 0.66666667 0.00726167 1.0
N N27 1 0.00000000 0.00000000 0.15940500 1.0
N N28 1 0.00000000 0.00000000 0.84059500 1.0
N N29 1 0.66666667 0.33333333 0.99273833 1.0
|
[
[
5.2575352924690915,
2.463040998102903,
4.987629281286131
],
[
3.07313808353378,
1.0745314536702313,
3.3774896917124497
],
[
2.730101172359345,
3.984147723918484,
4.219248168335724
],
[
3.590341426704779,
0.3139780907624415,
6.21718614671245
],
[
3.2473045155303435,
3.2235943610106945,
7.058944623335725
],
[
1.0629073065950323,
1.835084816578021,
5.448805033762044
],
[
5.312932446560307,
3.612983069191712,
6.7147161003321205
],
[
4.167731452035879,
2.8342056528296755,
3.2605424622401413
],
[
2.152711147028245,
1.4639201618512498,
7.175891852808033
],
[
1.0075101525038166,
0.6851427454892128,
3.721718214716054
]
] |
[
[
4.621660528610894,
0,
2.3785207025240873
],
[
1.6987820704532297,
4.298125814680925,
2.3785207025240873
],
[
0,
0,
5.67939291
]
] |
[
22,
22,
22,
22,
22,
22,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.605127 | 0 | 0.016337 | 167 | 167 |
[
"N",
"Ti"
] |
mp-1174089
|
mp-1174089
|
Li5Mn(CoO4)2
|
# generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95334100
_cell_length_b 5.11978942
_cell_length_c 5.90683803
_cell_angle_alpha 107.33776342
_cell_angle_beta 89.53348752
_cell_angle_gamma 100.28128193
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn(CoO4)2
_chemical_formula_sum 'Li5 Mn1 Co2 O8'
_cell_volume 140.53379506
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24454400 0.50290200 0.38125300 1
Li Li1 1 0.75545600 0.49709800 0.61874700 1
Li Li2 1 0.24715200 0.49796800 0.87052600 1
Li Li3 1 0.75284800 0.50203200 0.12947400 1
Li Li4 1 0.00000000 0.00000000 0.50000000 1
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1
Co Co6 1 0.49908500 0.00049800 0.25990400 1
Co Co7 1 0.50091500 0.99950200 0.74009600 1
O O8 1 0.39534300 0.23532300 0.55727000 1
O O9 1 0.86096600 0.21819700 0.82412200 1
O O10 1 0.35576600 0.22678200 0.05226000 1
O O11 1 0.86417000 0.22506400 0.28805600 1
O O12 1 0.13903400 0.78180300 0.17587800 1
O O13 1 0.60465700 0.76467700 0.44273000 1
O O14 1 0.13583000 0.77493600 0.71194400 1
O O15 1 0.64423400 0.77321800 0.94774000 1
|
# generated using pymatgen
data_Li5Mn(CoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95334100
_cell_length_b 5.11978942
_cell_length_c 5.90683803
_cell_angle_alpha 107.33776342
_cell_angle_beta 89.53348752
_cell_angle_gamma 100.28128193
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn(CoO4)2
_chemical_formula_sum 'Li5 Mn1 Co2 O8'
_cell_volume 140.53379523
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.24454400 0.50290200 0.38125300 1.0
Li Li1 1 0.75545600 0.49709800 0.61874700 1.0
Li Li2 1 0.24715200 0.49796800 0.87052600 1.0
Li Li3 1 0.75284800 0.50203200 0.12947400 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.49908500 0.00049800 0.25990400 1.0
Co Co7 1 0.50091500 0.99950200 0.74009600 1.0
O O8 1 0.39534300 0.23532300 0.55727000 1.0
O O9 1 0.86096600 0.21819700 0.82412200 1.0
O O10 1 0.35576600 0.22678200 0.05226000 1.0
O O11 1 0.86417000 0.22506400 0.28805600 1.0
O O12 1 0.13903400 0.78180300 0.17587800 1.0
O O13 1 0.60465700 0.76467700 0.44273000 1.0
O O14 1 0.13583000 0.77493600 0.71194400 1.0
O O15 1 0.64423400 0.77321800 0.94774000 1.0
|
[
[
4.195218650755913,
2.4156012428345246,
4.452592984562242
],
[
1.6593495051095926,
2.3877227503779195,
3.0202937671016823
],
[
4.177853300734583,
2.3919016422520145,
1.5549035455588585
],
[
1.676714855130923,
2.41142235096043,
5.917983206105067
],
[
0,
0,
2.953419015
],
[
0,
0,
0
],
[
2.481569454596292,
0.0023920553486197972,
4.392589179923327
],
[
3.3729987012692138,
4.800931937863825,
3.0802975717405987
],
[
3.207091146031851,
1.1303326120547321,
2.998557124876763
],
[
0.8853408721072359,
1.0480708853469758,
1.3773973052375228
],
[
3.395424241148963,
1.0893074218287047,
5.9701344013119275
],
[
0.8756607479815652,
1.0810553112083656,
4.554200228307205
],
[
4.96922728375827,
3.7552531078654687,
6.095489446426402
],
[
2.647477009833654,
3.6729913811577126,
4.474329626787162
],
[
4.9789074078839395,
3.7222686820040787,
2.9186865233567203
],
[
2.459143914716543,
3.71401657138374,
1.5027523503519977
]
] |
[
[
4.953176809849927,
0,
0.04033054234579932
],
[
0.9013913460155788,
4.8033239932124445,
1.5257181793181254
],
[
0,
0,
5.90683803
]
] |
[
3,
3,
3,
3,
3,
25,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.862673 | 0 | 0.060813 | 2 | 2 |
[
"Co",
"Li",
"Mn",
"O"
] |
mvc-14229
|
mvc-14229
|
MgMnF5
|
# generated using pymatgen
data_MgMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28557806
_cell_length_b 5.29977263
_cell_length_c 7.68188357
_cell_angle_alpha 99.56782568
_cell_angle_beta 107.12654823
_cell_angle_gamma 110.19719209
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnF5
_chemical_formula_sum 'Mg2 Mn2 F10'
_cell_volume 184.19044913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.27677000 0.52301500 0.75278700 1
Mg Mg1 1 0.72554100 0.47885000 0.24509300 1
Mn Mn2 1 0.00164000 0.00091400 0.99858400 1
Mn Mn3 1 0.50151800 0.00084400 0.49969300 1
F F4 1 0.40127600 0.14949000 0.25001300 1
F F5 1 0.60177500 0.85095600 0.74843400 1
F F6 1 0.59797600 0.73981700 0.36955500 1
F F7 1 0.86125700 0.22220200 0.12386100 1
F F8 1 0.77307800 0.68742400 0.05666000 1
F F9 1 0.12682900 0.71180400 0.43654600 1
F F10 1 0.23445200 0.31662700 0.94401900 1
F F11 1 0.87652800 0.28763100 0.56322600 1
F F12 1 0.13521300 0.77603800 0.87100000 1
F F13 1 0.40742900 0.26235600 0.63123800 1
|
# generated using pymatgen
data_MgMnF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28557806
_cell_length_b 5.29977263
_cell_length_c 7.68188357
_cell_angle_alpha 99.56782568
_cell_angle_beta 107.12654823
_cell_angle_gamma 110.19719209
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgMnF5
_chemical_formula_sum 'Mg2 Mn2 F10'
_cell_volume 184.19044909
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.27677000 0.52301500 0.75278700 1.0
Mg Mg1 1 0.72323000 0.47698500 0.24721300 1.0
Mn Mn2 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 1.00000000 0.50000000 1.0
F F4 1 0.40127600 0.14949000 0.25001300 1.0
F F5 1 0.59872400 0.85051000 0.74998700 1.0
F F6 1 0.59797600 0.73981700 0.36955500 1.0
F F7 1 0.86125700 0.22220200 0.12386100 1.0
F F8 1 0.77307800 0.68742400 0.05666000 1.0
F F9 1 0.12682900 0.71180400 0.43654600 1.0
F F10 1 0.22692200 0.31257600 0.94334000 1.0
F F11 1 0.87317100 0.28819600 0.56345400 1.0
F F12 1 0.13874300 0.77779800 0.87613900 1.0
F F13 1 0.40202400 0.26018300 0.63044500 1.0
|
[
[
2.0038595047407513,
1.0622273275244682,
5.0009545980080645
],
[
1.1076253433941772,
3.5423126147847923,
0.27143523900144717
],
[
3.1151970783697265,
4.612190945160143,
5.274099832309907
],
[
4.166284662682417,
2.3061601940543386,
2.226999755100639
],
[
4.220337221356055,
0.46471405412644756,
1.0530085237127043
],
[
-1.1139147265606684,
4.149007091603872,
4.220820187483253
],
[
2.7092173596296303,
2.911255125866527,
1.2213328008119215
],
[
-0.5173762605651625,
4.168335697597552,
-0.6480810404743425
],
[
0.7071725076547858,
1.7069641623253686,
-0.3656057060154475
],
[
0.09908894028987987,
3.3504550502443218,
1.9693941783411673
],
[
2.3903948716476306,
2.900409655964309,
5.6604220574730935
],
[
3.007761083999705,
1.274065335763739,
3.310138750038399
],
[
3.6423243278176085,
0.4390057599549918,
5.894172351286363
],
[
0.39586702367026316,
1.7053276336188958,
4.0694620946063385
]
] |
[
[
5.220531882226741,
0,
-0.8266693988575383
],
[
-2.094260485355808,
4.622962447663198,
-1.5263948233239857
],
[
0,
0,
7.63188800628708
]
] |
[
12,
12,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.192045 | 1.7552 | 0.03005 | 2 | 2 |
[
"F",
"Mg",
"Mn"
] |
mp-754911
|
mp-754911
|
MnOF
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82005446
_cell_length_b 14.32606312
_cell_length_c 3.06228500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 96.51111974
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn6 O6 F6'
_cell_volume 210.09420923
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.05487800 0.99834300 0.00000000 1
Mn Mn1 1 0.00815700 0.33350900 0.00000000 1
Mn Mn2 1 0.96908200 0.66663600 0.00000000 1
Mn Mn3 1 0.52847700 0.16838100 0.50000000 1
Mn Mn4 1 0.49060400 0.49897300 0.50000000 1
Mn Mn5 1 0.45146700 0.83176200 0.50000000 1
O O6 1 0.20165000 0.93594100 0.50000000 1
O O7 1 0.33893100 0.10236600 0.00000000 1
O O8 1 0.26602400 0.76807900 0.00000000 1
O O9 1 0.30119600 0.43416600 0.00000000 1
O O10 1 0.71658700 0.23309100 0.00000000 1
O O11 1 0.67608100 0.56638000 0.00000000 1
F F12 1 0.19926800 0.27011300 0.50000000 1
F F13 1 0.16414600 0.60630500 0.50000000 1
F F14 1 0.69346200 0.89829000 0.00000000 1
F F15 1 0.85019800 0.05647300 0.50000000 1
F F16 1 0.81616200 0.39648400 0.50000000 1
F F17 1 0.77363100 0.73470700 0.50000000 1
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82005446
_cell_length_b 3.06228500
_cell_length_c 14.32606312
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.51111974
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn6 O6 F6'
_cell_volume 210.09420916
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.94512200 0.00000000 0.00165700 1.0
Mn Mn1 1 0.99184300 0.00000000 0.66649100 1.0
Mn Mn2 1 0.03091800 0.00000000 0.33333333 1.0
Mn Mn3 1 0.47152300 0.50000000 0.83161900 1.0
Mn Mn4 1 0.50939600 0.50000000 0.50102700 1.0
Mn Mn5 1 0.54853300 0.50000000 0.16823800 1.0
O O6 1 0.79835000 0.50000000 0.06405900 1.0
O O7 1 0.66106900 0.00000000 0.89763400 1.0
O O8 1 0.73397600 0.00000000 0.23192100 1.0
O O9 1 0.69880400 0.00000000 0.56583400 1.0
O O10 1 0.28341300 0.00000000 0.76690900 1.0
O O11 1 0.32391900 0.00000000 0.43362000 1.0
F F12 1 0.80073200 0.50000000 0.72988700 1.0
F F13 1 0.83585400 0.50000000 0.39369500 1.0
F F14 1 0.30653800 0.00000000 0.10171000 1.0
F F15 1 0.14980200 0.50000000 0.94352700 1.0
F F16 1 0.18383800 0.50000000 0.60351600 1.0
F F17 1 0.22636900 0.50000000 0.26529300 1.0
|
[
[
3.062285,
0.26280879203794527,
14.272329885669269
],
[
3.062285,
0.039063583159982596,
4.773412572086105
],
[
3.0622849999999997,
4.64089926392573,
9.021032666149187
],
[
1.5311424999999996,
2.530857574799323,
2.123384470834273
],
[
1.5311424999999999,
2.349485123528266,
6.8801667681516685
],
[
1.5311424999999996,
2.162059421170507,
11.669114297056355
],
[
1.5311424999999999,
0.9656946848363949,
13.298132975874271
],
[
-9.938795707858309e-17,
1.6231285158754485,
1.2812505358103778
],
[
3.062285,
1.2739794834560734,
10.85814614363763
],
[
-8.832256453449496e-17,
1.442416941700882,
6.055263290014434
],
[
3.062285,
3.4317096807481176,
2.947607775314548
],
[
-1.9825365460711924e-16,
3.2377278860345893,
7.744466597076244
],
[
1.5311424999999999,
0.9542873714752234,
3.7607409626732013
],
[
1.5311425,
0.7860893614537807,
8.596245585392419
],
[
3.062285,
3.3209648774411913,
12.489930185611398
],
[
1.5311424999999996,
4.071568012192082,
0.344338714953577
],
[
1.5311424999999999,
3.908570817582157,
5.233960992181287
],
[
1.5311424999999996,
3.7048913698222923,
10.102611423932538
]
] |
[
[
3.062285,
0,
1.8751087616634764e-16
],
[
-2.9323950030709236e-16,
4.788964467326532,
-0.5465750891229847
],
[
0,
0,
14.32606312
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.341436 | 0 | 0.045641 | 6 | 6 |
[
"F",
"Mn",
"O"
] |
mp-1226462
|
mp-1226462
|
CeYPd6
|
# generated using pymatgen
data_CeYPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15773600
_cell_length_b 4.15773600
_cell_length_c 8.23686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYPd6
_chemical_formula_sum 'Ce1 Y1 Pd6'
_cell_volume 142.38884877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1
Pd Pd4 1 0.50000000 0.00000000 0.24648900 1
Pd Pd5 1 0.50000000 0.00000000 0.75351100 1
Pd Pd6 1 0.00000000 0.50000000 0.24648900 1
Pd Pd7 1 0.00000000 0.50000000 0.75351100 1
|
# generated using pymatgen
data_CeYPd6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15773600
_cell_length_b 4.15773600
_cell_length_c 8.23686900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeYPd6
_chemical_formula_sum 'Ce1 Y1 Pd6'
_cell_volume 142.38884877
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.00000000 0.24648900 1.0
Pd Pd5 1 0.50000000 0.00000000 0.75351100 1.0
Pd Pd6 1 0.00000000 0.50000000 0.24648900 1.0
Pd Pd7 1 0.00000000 0.50000000 0.75351100 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.1184345
],
[
2.078868,
2.078868,
2.5458790420498597e-16
],
[
2.078868,
2.078868,
4.1184345
],
[
2.078868,
0,
2.0302976029410003
],
[
2.078868,
0,
6.206571397059001
],
[
-1.2729395210249299e-16,
2.078868,
2.0302976029410003
],
[
-1.2729395210249299e-16,
2.078868,
6.206571397059001
]
] |
[
[
4.157736,
0,
2.5458790420498597e-16
],
[
-2.5458790420498597e-16,
4.157736,
2.5458790420498597e-16
],
[
0,
0,
8.236869
]
] |
[
58,
39,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.868474 | 0 | 0 | 123 | 123 |
[
"Ce",
"Pd",
"Y"
] |
mp-20902
|
mp-20902
|
InAg(PSe3)2
|
# generated using pymatgen
data_InAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58871872
_cell_length_b 6.58871872
_cell_length_c 14.51090600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000725
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAg(PSe3)2
_chemical_formula_sum 'In2 Ag2 P4 Se12'
_cell_volume 545.54058347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.75000000 1
Ag Ag2 1 0.66666700 0.33333300 0.25000000 1
Ag Ag3 1 0.33333300 0.66666700 0.75000000 1
P P4 1 0.66666700 0.33333300 0.67128600 1
P P5 1 0.66666700 0.33333300 0.82871400 1
P P6 1 0.33333300 0.66666700 0.32871400 1
P P7 1 0.33333300 0.66666700 0.17128600 1
Se Se8 1 0.98188100 0.32059600 0.87306800 1
Se Se9 1 0.33871500 0.32059600 0.62693200 1
Se Se10 1 0.98188100 0.66128500 0.62693200 1
Se Se11 1 0.67940400 0.01811900 0.62693200 1
Se Se12 1 0.32059600 0.33871500 0.12693200 1
Se Se13 1 0.66128500 0.98188100 0.12693200 1
Se Se14 1 0.01811900 0.67940400 0.12693200 1
Se Se15 1 0.66128500 0.67940400 0.37306800 1
Se Se16 1 0.01811900 0.33871500 0.37306800 1
Se Se17 1 0.32059600 0.98188100 0.37306800 1
Se Se18 1 0.67940400 0.66128500 0.87306800 1
Se Se19 1 0.33871500 0.01811900 0.87306800 1
|
# generated using pymatgen
data_InAg(PSe3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58871872
_cell_length_b 6.58871872
_cell_length_c 14.51090600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InAg(PSe3)2
_chemical_formula_sum 'In2 Ag2 P4 Se12'
_cell_volume 545.54062300
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.25000000 1.0
In In1 1 0.00000000 0.00000000 0.75000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.25000000 1.0
Ag Ag3 1 0.33333333 0.66666667 0.75000000 1.0
P P4 1 0.66666667 0.33333333 0.67128600 1.0
P P5 1 0.66666667 0.33333333 0.82871400 1.0
P P6 1 0.33333333 0.66666667 0.32871400 1.0
P P7 1 0.33333333 0.66666667 0.17128600 1.0
Se Se8 1 0.98188100 0.32059600 0.87306800 1.0
Se Se9 1 0.33871500 0.32059600 0.62693200 1.0
Se Se10 1 0.98188100 0.66128500 0.62693200 1.0
Se Se11 1 0.67940400 0.01811900 0.62693200 1.0
Se Se12 1 0.32059600 0.33871500 0.12693200 1.0
Se Se13 1 0.66128500 0.98188100 0.12693200 1.0
Se Se14 1 0.01811900 0.67940400 0.12693200 1.0
Se Se15 1 0.66128500 0.67940400 0.37306800 1.0
Se Se16 1 0.01811900 0.33871500 0.37306800 1.0
Se Se17 1 0.32059600 0.98188100 0.37306800 1.0
Se Se18 1 0.67940400 0.66128500 0.87306800 1.0
Se Se19 1 0.33871500 0.01811900 0.87306800 1.0
|
[
[
0,
0,
10.8831795
],
[
0,
0,
3.6277265
],
[
-3.9186128408747794e-16,
3.8039986655588103,
10.8831795
],
[
3.2943589989918687,
1.901999332779405,
3.627726500000003
],
[
-3.9186128408747794e-16,
3.8039986655588103,
4.769937954884
],
[
-3.9186128408747794e-16,
3.8039986655588103,
2.4855150451160033
],
[
3.2943589989918687,
1.901999332779405,
9.740968045116002
],
[
3.2943589989918687,
1.901999332779405,
12.025390954884003
],
[
-0.9964678269380636,
1.9327071120071284,
1.841898320392001
],
[
1.12235187300754,
5.602611020606325,
5.413554679608002
],
[
-2.118819699945605,
3.8766778640629758,
5.413554679608001
],
[
0.9964678269380629,
1.9327071120071284,
5.413554679608001
],
[
4.416710871999409,
0.10338697773188979,
12.669007679608002
],
[
1.1755392990462645,
1.8293201342752385,
12.669007679608
],
[
4.290826825929931,
3.7732908863310866,
12.669007679608002
],
[
2.172007125984328,
0.10338697773189033,
9.097351320392
],
[
5.413178698937472,
1.8293201342752383,
9.097351320392002
],
[
2.297891172053805,
3.7732908863310866,
9.097351320392002
],
[
-1.1223518730075417,
5.602611020606325,
1.8418983203920016
],
[
2.1188196999456035,
3.8766778640629767,
1.8418983203920039
]
] |
[
[
6.5887179979837365,
0,
1.866431905160509e-15
],
[
-3.294358998991869,
5.705997998338215,
4.034426645465123e-16
],
[
0,
0,
14.510906
]
] |
[
49,
49,
47,
47,
15,
15,
15,
15,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.505235 | 0.694 | 0 | 163 | 163 |
[
"Ag",
"In",
"P",
"Se"
] |
mp-12611
|
mp-12611
|
Ca3Ga8
|
# generated using pymatgen
data_Ca3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.28963240
_cell_length_b 13.28963240
_cell_length_c 13.28963240
_cell_angle_alpha 161.31160065
_cell_angle_beta 161.18990523
_cell_angle_gamma 26.63664998
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ga8
_chemical_formula_sum 'Ca3 Ga8'
_cell_volume 242.40275858
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ca Ca1 1 0.85481800 0.35481800 0.50000000 1
Ca Ca2 1 0.14518200 0.64518200 0.50000000 1
Ga Ga3 1 0.24969800 0.24969800 0.00000000 1
Ga Ga4 1 0.75030200 0.75030200 0.00000000 1
Ga Ga5 1 0.45180500 0.45180500 0.00000000 1
Ga Ga6 1 0.54819500 0.54819500 0.00000000 1
Ga Ga7 1 0.59458000 0.09458000 0.50000000 1
Ga Ga8 1 0.40542000 0.90542000 0.50000000 1
Ga Ga9 1 0.69077300 0.19077300 0.50000000 1
Ga Ga10 1 0.30922700 0.80922700 0.50000000 1
|
# generated using pymatgen
data_Ca3Ga8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31554400
_cell_length_b 4.34339400
_cell_length_c 25.86442201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ga8
_chemical_formula_sum 'Ca6 Ga16'
_cell_volume 484.80551764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.14518200 1.0
Ca Ca2 1 0.00000000 0.50000000 0.35481800 1.0
Ca Ca3 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca4 1 0.00000000 0.50000000 0.64518200 1.0
Ca Ca5 1 0.50000000 0.00000000 0.85481800 1.0
Ga Ga6 1 0.50000000 0.50000000 0.25030200 1.0
Ga Ga7 1 0.00000000 0.00000000 0.24969800 1.0
Ga Ga8 1 0.50000000 0.50000000 0.04819500 1.0
Ga Ga9 1 0.00000000 0.00000000 0.45180500 1.0
Ga Ga10 1 0.50000000 0.00000000 0.40542000 1.0
Ga Ga11 1 0.00000000 0.50000000 0.09458000 1.0
Ga Ga12 1 0.50000000 0.00000000 0.30922700 1.0
Ga Ga13 1 0.00000000 0.50000000 0.19077300 1.0
Ga Ga14 1 0.00000000 0.00000000 0.75030200 1.0
Ga Ga15 1 0.50000000 0.50000000 0.74969800 1.0
Ga Ga16 1 0.00000000 0.00000000 0.54819500 1.0
Ga Ga17 1 0.50000000 0.50000000 0.95180500 1.0
Ga Ga18 1 0.00000000 0.50000000 0.90542000 1.0
Ga Ga19 1 0.50000000 0.00000000 0.59458000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.80922700 1.0
Ga Ga21 1 0.50000000 0.00000000 0.69077300 1.0
|
[
[
0,
0,
0
],
[
2.7304096536286235,
0.621875074841555,
3.303710622812281
],
[
1.4110793361782958,
3.661542117658582,
8.575461714915292
],
[
3.107367472030111,
3.213856486367238,
5.5945721323264745
],
[
1.0341215177768077,
1.069560706132899,
6.284600205401096
],
[
2.270343556767204,
2.3481478878426123,
0.5077805131985662
],
[
1.8711454330397148,
1.9352693046575242,
11.371391824529008
],
[
3.808182465357997,
1.7365829981834056,
9.85359003014903
],
[
0.33330652444892234,
2.546834194316731,
2.0255823075785435
],
[
3.4098002149615,
1.32454824818524,
7.432527196012803
],
[
0.731688774845419,
2.958868944314897,
4.446645141714773
]
] |
[
[
4.258279998220951,
0,
-0.7006935732409668
],
[
-0.11679100841403141,
4.283417192500137,
-0.7097664890314582
],
[
0,
0,
13.2896324
]
] |
[
20,
20,
20,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.437094 | 0 | 0.012161 | 71 | 71 |
[
"Ca",
"Ga"
] |
mp-7502
|
mp-7502
|
K2Sn2O3
|
# generated using pymatgen
data_K2Sn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97852399
_cell_length_b 5.97852399
_cell_length_c 5.97852465
_cell_angle_alpha 61.79943209
_cell_angle_beta 61.79943209
_cell_angle_gamma 61.79942605
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sn2O3
_chemical_formula_sum 'K2 Sn2 O3'
_cell_volume 157.19130537
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
K K1 1 0.00000000 0.00000000 0.00000000 1
Sn Sn2 1 0.24088200 0.24088200 0.24088200 1
Sn Sn3 1 0.75911800 0.75911800 0.75911800 1
O O4 1 0.50000000 0.00000000 0.00000000 1
O O5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_K2Sn2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14038644
_cell_length_b 6.14038644
_cell_length_c 14.44201244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sn2O3
_chemical_formula_sum 'K6 Sn6 O9'
_cell_volume 471.57389362
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333333 0.66666667 0.16666667 1.0
K K1 1 0.00000000 0.00000000 0.00000000 1.0
K K2 1 1.00000000 1.00000000 0.50000000 1.0
K K3 1 0.66666667 0.33333333 0.33333333 1.0
K K4 1 0.66666667 0.33333333 0.83333333 1.0
K K5 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn6 1 0.33333333 0.66666667 0.90754867 1.0
Sn Sn7 1 0.33333333 0.66666667 0.42578467 1.0
Sn Sn8 1 0.00000000 0.00000000 0.24088200 1.0
Sn Sn9 1 0.00000000 0.00000000 0.75911800 1.0
Sn Sn10 1 0.66666667 0.33333333 0.57421533 1.0
Sn Sn11 1 0.66666667 0.33333333 0.09245133 1.0
O O12 1 0.33333333 0.16666667 0.16666667 1.0
O O13 1 0.16666667 0.33333333 0.83333333 1.0
O O14 1 0.83333333 0.16666667 0.16666667 1.0
O O15 1 0.00000000 0.50000000 0.50000000 1.0
O O16 1 0.83333333 0.66666667 0.16666667 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.66666667 0.83333333 0.83333333 1.0
O O19 1 0.50000000 0.00000000 0.50000000 1.0
O O20 1 0.16666667 0.83333333 0.83333333 1.0
|
[
[
3.47984986646217,
2.49509658207403,
5.8144706338690675
],
[
0,
0,
0
],
[
5.283233341858059,
3.788145454381747,
8.827738637282838
],
[
1.676466391066281,
1.2020477097663127,
2.8012026304552986
],
[
0.8454169526027799,
2.49509658207403,
1.4126041544345342
],
[
0,
0,
2.989262325
],
[
2.6344329138593903,
2.7021459334034563e-17,
1.4126041544345342
]
] |
[
[
5.2688658277187805,
0,
2.8252083088690685
],
[
1.6908339052055599,
4.99019316414806,
2.8252083088690685
],
[
0,
0,
5.97852465
]
] |
[
19,
19,
50,
50,
8,
8,
8
] |
[
1,
1,
1
] | -1.740219 | 1.2205 | 0.008235 | 166 | 166 |
[
"K",
"Sn",
"O"
] |
mp-30479
|
mp-30479
|
Ca3Pb
|
# generated using pymatgen
data_Ca3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08053700
_cell_length_b 5.08053700
_cell_length_c 5.08053700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pb
_chemical_formula_sum 'Ca3 Pb1'
_cell_volume 131.13809051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08053700
_cell_length_b 5.08053700
_cell_length_c 5.08053700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Pb
_chemical_formula_sum 'Ca3 Pb1'
_cell_volume 131.13809051
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.555465843749924e-16,
2.5402685,
2.5402685
],
[
2.5402685,
2.5402685,
3.110931687499848e-16
],
[
2.5402685,
0,
2.5402685
],
[
0,
0,
0
]
] |
[
[
5.080537,
0,
3.110931687499848e-16
],
[
-3.110931687499848e-16,
5.080537,
3.110931687499848e-16
],
[
0,
0,
5.080537
]
] |
[
20,
20,
20,
82
] |
[
1,
1,
1
] | -0.370912 | 0 | 0.042292 | 221 | 221 |
[
"Ca",
"Pb"
] |
mp-861926
|
mp-861926
|
KGd2CuSe4
|
# generated using pymatgen
data_KGd2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40558125
_cell_length_b 7.40558125
_cell_length_c 14.50608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.32691550
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGd2CuSe4
_chemical_formula_sum 'K2 Gd4 Cu2 Se8'
_cell_volume 429.47458958
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.11136700 0.88863300 0.25000000 1
K K1 1 0.88863300 0.11136700 0.75000000 1
Gd Gd2 1 0.36541700 0.63458300 0.06441100 1
Gd Gd3 1 0.36541700 0.63458300 0.43558900 1
Gd Gd4 1 0.63458300 0.36541700 0.56441100 1
Gd Gd5 1 0.63458300 0.36541700 0.93558900 1
Cu Cu6 1 0.83995700 0.16004300 0.25000000 1
Cu Cu7 1 0.16004300 0.83995700 0.75000000 1
Se Se8 1 0.00000000 0.00000000 0.00000000 1
Se Se9 1 0.73445600 0.26554400 0.11324300 1
Se Se10 1 0.43533300 0.56466700 0.25000000 1
Se Se11 1 0.73445600 0.26554400 0.38675700 1
Se Se12 1 0.00000000 0.00000000 0.50000000 1
Se Se13 1 0.26554400 0.73445600 0.61324300 1
Se Se14 1 0.56466700 0.43533300 0.75000000 1
Se Se15 1 0.26554400 0.73445600 0.88675700 1
|
# generated using pymatgen
data_KGd2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16606600
_cell_length_b 14.21317799
_cell_length_c 14.50608200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGd2CuSe4
_chemical_formula_sum 'K4 Gd8 Cu4 Se16'
_cell_volume 858.94917844
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.38863300 0.75000000 1.0
K K1 1 0.00000000 0.11136700 0.25000000 1.0
K K2 1 0.00000000 0.88863300 0.75000000 1.0
K K3 1 0.50000000 0.61136700 0.25000000 1.0
Gd Gd4 1 0.50000000 0.13458300 0.56441100 1.0
Gd Gd5 1 0.50000000 0.13458300 0.93558900 1.0
Gd Gd6 1 0.00000000 0.36541700 0.06441100 1.0
Gd Gd7 1 0.00000000 0.36541700 0.43558900 1.0
Gd Gd8 1 0.00000000 0.63458300 0.56441100 1.0
Gd Gd9 1 0.00000000 0.63458300 0.93558900 1.0
Gd Gd10 1 0.50000000 0.86541700 0.06441100 1.0
Gd Gd11 1 0.50000000 0.86541700 0.43558900 1.0
Cu Cu12 1 0.00000000 0.16004300 0.75000000 1.0
Cu Cu13 1 0.50000000 0.33995700 0.25000000 1.0
Cu Cu14 1 0.50000000 0.66004300 0.75000000 1.0
Cu Cu15 1 0.00000000 0.83995700 0.25000000 1.0
Se Se16 1 0.00000000 0.00000000 0.50000000 1.0
Se Se17 1 0.00000000 0.26554400 0.61324300 1.0
Se Se18 1 0.50000000 0.06466700 0.75000000 1.0
Se Se19 1 0.00000000 0.26554400 0.88675700 1.0
Se Se20 1 0.00000000 0.00000000 0.00000000 1.0
Se Se21 1 0.50000000 0.23445600 0.11324300 1.0
Se Se22 1 0.00000000 0.43533300 0.25000000 1.0
Se Se23 1 0.50000000 0.23445600 0.38675700 1.0
Se Se24 1 0.50000000 0.50000000 0.50000000 1.0
Se Se25 1 0.50000000 0.76554400 0.61324300 1.0
Se Se26 1 0.00000000 0.56466700 0.75000000 1.0
Se Se27 1 0.50000000 0.76554400 0.88675700 1.0
Se Se28 1 0.50000000 0.50000000 0.00000000 1.0
Se Se29 1 0.00000000 0.73445600 0.11324300 1.0
Se Se30 1 0.50000000 0.93533300 0.25000000 1.0
Se Se31 1 0.00000000 0.73445600 0.38675700 1.0
|
[
[
2.083032999085435,
5.523710003494843,
10.879561500000001
],
[
-1.7370479231432735e-16,
1.582878993701539,
3.6265205000000003
],
[
2.083032999085435,
1.9128521340193612,
13.571730752298
],
[
2.083032999085435,
1.9128521340193612,
8.187392247702
],
[
-6.922541333843336e-16,
5.193736863177021,
6.318689752298001
],
[
-6.922541333843336e-16,
5.193736863177021,
0.9343512477020006
],
[
1.8015337577940992e-16,
2.274719645756602,
10.8795615
],
[
2.083032999085435,
4.831869351439781,
3.626520500000001
],
[
0,
0,
0
],
[
-3.652531360914561e-16,
3.7742241373430327,
12.863369756074
],
[
2.083032999085436,
0.919123581363397,
10.8795615
],
[
-3.652531360914561e-16,
3.7742241373430327,
8.895753243926
],
[
0,
0,
7.253041
],
[
2.0830329990854355,
3.33236485985335,
5.610328756074001
],
[
-7.984282548799103e-16,
6.187465415832985,
3.6265205000000007
],
[
2.0830329990854355,
3.33236485985335,
1.6427122439260007
]
] |
[
[
4.166065998170872,
0,
1.1801504481402866e-15
],
[
-2.083032999085437,
7.106588997196383,
4.534610686819078e-16
],
[
0,
0,
14.506082
]
] |
[
19,
19,
64,
64,
64,
64,
29,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.759459 | 0.802 | 0 | 63 | 63 |
[
"Cu",
"Gd",
"K",
"Se"
] |
mp-866040
|
mp-866040
|
CaCeHg2
|
# generated using pymatgen
data_CaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40353042
_cell_length_b 5.40353042
_cell_length_c 5.40353042
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeHg2
_chemical_formula_sum 'Ca1 Ce1 Hg2'
_cell_volume 111.56238846
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.75000000 0.75000000 0.75000000 1
Hg Hg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaCeHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64174600
_cell_length_b 7.64174600
_cell_length_c 7.64174600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeHg2
_chemical_formula_sum 'Ca4 Ce4 Hg8'
_cell_volume 446.24955466
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.25000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.1197297425613315,
2.2059820564344794,
5.403530419999999
],
[
1.5598648712806638,
1.10299102821724,
2.7017652099999987
],
[
4.6795946138419975,
3.30897308465172,
8.10529563
]
] |
[
[
4.6795946138419975,
0,
2.7017652100000005
],
[
1.559864871280666,
4.41196411286896,
2.7017652100000005
],
[
0,
0,
5.40353042
]
] |
[
20,
58,
80,
80
] |
[
1,
1,
1
] | -0.445331 | 0 | 0 | 225 | 225 |
[
"Ca",
"Ce",
"Hg"
] |
mp-1186522
|
mp-1186522
|
Pm3Gd
|
# generated using pymatgen
data_Pm3Gd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14219300
_cell_length_b 5.14219300
_cell_length_c 5.14219300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Gd
_chemical_formula_sum 'Pm3 Gd1'
_cell_volume 135.97063272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.50000000 1
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1
Gd Gd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pm3Gd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14219300
_cell_length_b 5.14219300
_cell_length_c 5.14219300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Gd
_chemical_formula_sum 'Pm3 Gd1'
_cell_volume 135.97063272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.5710965,
0,
2.5710965
],
[
-1.5743425495119813e-16,
2.5710965,
2.5710965
],
[
2.5710965,
2.5710965,
3.1486850990239626e-16
],
[
0,
0,
0
]
] |
[
[
5.142193,
0,
3.1486850990239626e-16
],
[
-3.1486850990239626e-16,
5.142193,
3.1486850990239626e-16
],
[
0,
0,
5.142193
]
] |
[
61,
61,
61,
64
] |
[
1,
1,
1
] | 0.007662 | 0 | 0.007662 | 221 | 221 |
[
"Gd",
"Pm"
] |
mp-1225687
|
mp-1225687
|
CuNi
|
# generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34385019
_cell_length_b 4.34385019
_cell_length_c 4.34385023
_cell_angle_alpha 33.45939573
_cell_angle_beta 33.45939573
_cell_angle_gamma 33.45938346
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi
_chemical_formula_sum 'Cu1 Ni1'
_cell_volume 22.18941240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.50081445
_cell_length_b 2.50081445
_cell_length_c 12.29060984
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuNi
_chemical_formula_sum 'Cu3 Ni3'
_cell_volume 66.56822928
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni4 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni5 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.7421283747016996,
1.0664536457331608,
2.8918020897476
]
] |
[
[
2.394963949285743,
0,
0.7198769747476005
],
[
1.0892928001176558,
2.1329072914663216,
0.7198769747476005
],
[
0,
0,
4.34385023
]
] |
[
29,
28
] |
[
1,
1,
1
] | 0.018481 | 0 | 0.018481 | 166 | 166 |
[
"Cu",
"Ni"
] |
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