Datasets: All that structure matches does not glitter
Collection
Datasets from Martirossyan et al., All that structure matches does not glitter
•
4 items
•
Updated
Datasets:
Dataset Viewer
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
|
[
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0,
0,
0
],
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2.349112950442606,
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4.3248251142843355
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[
5.87278237741323,
3.124573342616433,
2.3823652612409223
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] |
[
[
4.698225902191928,
0,
1.9058922090987553
],
[
2.349112950442606,
6.249146685232866,
0.9529461042843348
],
[
0,
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6.7437580200000005
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[
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"
] |
End of preview. Expand
in Data Studio
Dataset Name
MP-20-polymorph-split
Citation
Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
Description
A new split of the MP-20 dataset which contains 45,229 structures of varying composition and structure, within which there are only 37,217 unique reduced compositions. The new split ensures that polymorph pairs are grouped within the training, validation, or test sets, and that the N-arity of the split distributions match that of their combined one. The following dataset split has been cultivated from the MP-20 dataset (Jain et al., 2013; doi: 10.1063/1.4812323).
License
CC-BY-4.0
The original MP-20 dataset was published under the Creative Commons Attribution 4.0 International License by:Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder and Kristin A. Persson
- Downloads last month
- 29
Size of downloaded dataset files:
50.7 MB
Size of the auto-converted Parquet files:
50.7 MB
Number of rows:
45,229