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Upload thermal_conductivity/phononDB-PBE-structures.extxyz with huggingface_hub

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  1. thermal_conductivity/phononDB-PBE-structures.extxyz +898 -0
thermal_conductivity/phononDB-PBE-structures.extxyz ADDED
@@ -0,0 +1,898 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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+ Lattice="7.512107327324654 0.0 0.0 0.0 7.512107327324654 0.0 0.0 0.0 7.512107327324654" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22903 q_mesh="_JSON [19, 19, 19]" name=RbI symm.no=225 pbc="T T T"
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190
+ Br 0.00000000 0.00000000 3.52245210
191
+ 8
192
+ Lattice="5.203904767083467 0.0 0.0 0.0 5.203904767083467 0.0 0.0 0.0 5.203904767083467" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2472 q_mesh="_JSON [19, 19, 19]" name=SrO symm.no=225 pbc="T T T"
193
+ Sr 0.00000000 0.00000000 0.00000000
194
+ Sr 0.00000000 2.60195238 2.60195238
195
+ Sr 2.60195238 0.00000000 2.60195238
196
+ Sr 2.60195238 2.60195238 0.00000000
197
+ O 2.60195238 2.60195238 2.60195238
198
+ O 2.60195238 0.00000000 0.00000000
199
+ O 0.00000000 2.60195238 0.00000000
200
+ O 0.00000000 0.00000000 2.60195238
201
+ 8
202
+ Lattice="6.68489036 0.0 0.0 0.0 6.68489036 0.0 0.0 0.0 6.68489036" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1253 q_mesh="_JSON [19, 19, 19]" name=BaSe symm.no=225 pbc="T T T"
203
+ Ba 0.00000000 0.00000000 0.00000000
204
+ Ba 0.00000000 3.34244518 3.34244518
205
+ Ba 3.34244518 0.00000000 3.34244518
206
+ Ba 3.34244518 3.34244518 0.00000000
207
+ Se 3.34244518 3.34244518 3.34244518
208
+ Se 3.34244518 0.00000000 0.00000000
209
+ Se 0.00000000 3.34244518 0.00000000
210
+ Se 0.00000000 0.00000000 3.34244518
211
+ 8
212
+ Lattice="5.461489900791526 0.0 0.0 0.0 5.461489900791526 0.0 0.0 0.0 5.461489900791526" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-463 q_mesh="_JSON [19, 19, 19]" name=KF symm.no=225 pbc="T T T"
213
+ K 0.00000000 0.00000000 0.00000000
214
+ K 0.00000000 2.73074495 2.73074495
215
+ K 2.73074495 0.00000000 2.73074495
216
+ K 2.73074495 2.73074495 0.00000000
217
+ F 2.73074495 2.73074495 2.73074495
218
+ F 2.73074495 0.00000000 0.00000000
219
+ F 0.00000000 2.73074495 0.00000000
220
+ F 0.00000000 0.00000000 2.73074495
221
+ 8
222
+ Lattice="4.83007563 0.0 0.0 0.0 4.83007563 0.0 0.0 0.0 4.83007563" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2605 q_mesh="_JSON [19, 19, 19]" name=CaO symm.no=225 pbc="T T T"
223
+ Ca 0.00000000 0.00000000 0.00000000
224
+ Ca 0.00000000 2.41503781 2.41503781
225
+ Ca 2.41503781 0.00000000 2.41503781
226
+ Ca 2.41503781 2.41503781 0.00000000
227
+ O 2.41503781 2.41503781 2.41503781
228
+ O 2.41503781 0.00000000 0.00000000
229
+ O 0.00000000 2.41503781 0.00000000
230
+ O 0.00000000 0.00000000 2.41503781
231
+ 8
232
+ Lattice="7.211657339341626 0.0 0.0 0.0 7.211657339341626 0.0 0.0 0.0 7.211657339341626" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22898 q_mesh="_JSON [19, 19, 19]" name=KI symm.no=225 pbc="T T T"
233
+ K 0.00000000 0.00000000 0.00000000
234
+ K 0.00000000 3.60582867 3.60582867
235
+ K 3.60582867 0.00000000 3.60582867
236
+ K 3.60582867 3.60582867 0.00000000
237
+ I 3.60582867 3.60582867 3.60582867
238
+ I 3.60582867 0.00000000 0.00000000
239
+ I 0.00000000 3.60582867 0.00000000
240
+ I 0.00000000 0.00000000 3.60582867
241
+ 8
242
+ Lattice="5.59058281 0.0 0.0 0.0 5.59058281 0.0 0.0 0.0 5.59058281" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22922 q_mesh="_JSON [19, 19, 19]" name=AgCl symm.no=225 pbc="T T T"
243
+ Ag 0.00000000 0.00000000 0.00000000
244
+ Ag 0.00000000 2.79529140 2.79529140
245
+ Ag 2.79529140 0.00000000 2.79529140
246
+ Ag 2.79529140 2.79529140 0.00000000
247
+ Cl 2.79529140 2.79529140 2.79529140
248
+ Cl 2.79529140 0.00000000 0.00000000
249
+ Cl 0.00000000 2.79529140 0.00000000
250
+ Cl 0.00000000 0.00000000 2.79529140
251
+ 8
252
+ Lattice="6.001828354595023 0.0 0.0 0.0 6.001828354595023 0.0 0.0 0.0 6.001828354595023" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22916 q_mesh="_JSON [19, 19, 19]" name=NaBr symm.no=225 pbc="T T T"
253
+ Na 0.00000000 0.00000000 0.00000000
254
+ Na 0.00000000 3.00091418 3.00091418
255
+ Na 3.00091418 0.00000000 3.00091418
256
+ Na 3.00091418 3.00091418 0.00000000
257
+ Br 3.00091418 3.00091418 3.00091418
258
+ Br 3.00091418 0.00000000 0.00000000
259
+ Br 0.00000000 3.00091418 0.00000000
260
+ Br 0.00000000 0.00000000 3.00091418
261
+ 8
262
+ Lattice="6.004160244281624 0.0 0.0 0.0 6.004160244281624 0.0 0.0 0.0 6.004160244281624" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-21276 q_mesh="_JSON [19, 19, 19]" name=PbS symm.no=225 pbc="T T T"
263
+ Pb 0.00000000 0.00000000 0.00000000
264
+ Pb 0.00000000 3.00208012 3.00208012
265
+ Pb 3.00208012 0.00000000 3.00208012
266
+ Pb 3.00208012 3.00208012 0.00000000
267
+ S 3.00208012 3.00208012 3.00208012
268
+ S 3.00208012 0.00000000 0.00000000
269
+ S 0.00000000 3.00208012 0.00000000
270
+ S 0.00000000 0.00000000 3.00208012
271
+ 8
272
+ Lattice="4.005171197842863 0.0 0.0 0.0 4.005171197842863 0.0 0.0 0.0 4.005171197842863" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23703 q_mesh="_JSON [19, 19, 19]" name=LiH symm.no=225 pbc="T T T"
273
+ Li 0.00000000 0.00000000 0.00000000
274
+ Li 0.00000000 2.00258560 2.00258560
275
+ Li 2.00258560 0.00000000 2.00258560
276
+ Li 2.00258560 2.00258560 0.00000000
277
+ H 2.00258560 2.00258560 2.00258560
278
+ H 2.00258560 0.00000000 0.00000000
279
+ H 0.00000000 2.00258560 0.00000000
280
+ H 0.00000000 0.00000000 2.00258560
281
+ 8
282
+ Lattice="4.80340753959907 0.0 0.0 0.0 4.80340753959907 0.0 0.0 0.0 4.80340753959907" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23870 q_mesh="_JSON [19, 19, 19]" name=NaH symm.no=225 pbc="T T T"
283
+ Na 0.00000000 0.00000000 0.00000000
284
+ Na 0.00000000 2.40170377 2.40170377
285
+ Na 2.40170377 0.00000000 2.40170377
286
+ Na 2.40170377 2.40170377 0.00000000
287
+ H 2.40170377 2.40170377 2.40170377
288
+ H 2.40170377 0.00000000 0.00000000
289
+ H 0.00000000 2.40170377 0.00000000
290
+ H 0.00000000 0.00000000 2.40170377
291
+ 8
292
+ Lattice="6.455618874688759 0.0 0.0 0.0 6.455618874688759 0.0 0.0 0.0 6.455618874688759" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1500 q_mesh="_JSON [19, 19, 19]" name=BaS symm.no=225 pbc="T T T"
293
+ Ba 0.00000000 0.00000000 0.00000000
294
+ Ba 0.00000000 3.22780944 3.22780944
295
+ Ba 3.22780944 0.00000000 3.22780944
296
+ Ba 3.22780944 3.22780944 0.00000000
297
+ S 3.22780944 3.22780944 3.22780944
298
+ S 3.22780944 0.00000000 0.00000000
299
+ S 0.00000000 3.22780944 0.00000000
300
+ S 0.00000000 0.00000000 3.22780944
301
+ 8
302
+ Lattice="6.398823961850403 0.0 0.0 0.0 6.398823961850403 0.0 0.0 0.0 6.398823961850403" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1519 q_mesh="_JSON [19, 19, 19]" name=CaTe symm.no=225 pbc="T T T"
303
+ Ca 0.00000000 0.00000000 0.00000000
304
+ Ca 0.00000000 3.19941198 3.19941198
305
+ Ca 3.19941198 0.00000000 3.19941198
306
+ Ca 3.19941198 3.19941198 0.00000000
307
+ Te 3.19941198 3.19941198 3.19941198
308
+ Te 3.19941198 0.00000000 0.00000000
309
+ Te 0.00000000 3.19941198 0.00000000
310
+ Te 0.00000000 0.00000000 3.19941198
311
+ 8
312
+ Lattice="5.613167555629632 0.0 0.0 0.0 5.613167555629632 0.0 0.0 0.0 5.613167555629632" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1342 q_mesh="_JSON [19, 19, 19]" name=BaO symm.no=225 pbc="T T T"
313
+ Ba 0.00000000 0.00000000 0.00000000
314
+ Ba 0.00000000 2.80658378 2.80658378
315
+ Ba 2.80658378 0.00000000 2.80658378
316
+ Ba 2.80658378 2.80658378 0.00000000
317
+ O 2.80658378 2.80658378 2.80658378
318
+ O 2.80658378 0.00000000 0.00000000
319
+ O 0.00000000 2.80658378 0.00000000
320
+ O 0.00000000 0.00000000 2.80658378
321
+ 8
322
+ Lattice="5.650903269421712 0.0 0.0 0.0 5.650903269421712 0.0 0.0 0.0 5.650903269421712" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22862 q_mesh="_JSON [19, 19, 19]" name=NaCl symm.no=225 pbc="T T T"
323
+ Na 0.00000000 0.00000000 0.00000000
324
+ Na 0.00000000 2.82545163 2.82545163
325
+ Na 2.82545163 0.00000000 2.82545163
326
+ Na 2.82545163 2.82545163 0.00000000
327
+ Cl 2.82545163 2.82545163 2.82545163
328
+ Cl 2.82545163 0.00000000 0.00000000
329
+ Cl 0.00000000 2.82545163 0.00000000
330
+ Cl 0.00000000 0.00000000 2.82545163
331
+ 8
332
+ Lattice="6.503871536311434 0.0 0.0 0.0 6.503871536311434 0.0 0.0 0.0 6.503871536311434" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-23268 q_mesh="_JSON [19, 19, 19]" name=NaI symm.no=225 pbc="T T T"
333
+ Na 0.00000000 0.00000000 0.00000000
334
+ Na 0.00000000 3.25193577 3.25193577
335
+ Na 3.25193577 0.00000000 3.25193577
336
+ Na 3.25193577 3.25193577 0.00000000
337
+ I 3.25193577 3.25193577 3.25193577
338
+ I 3.25193577 0.00000000 0.00000000
339
+ I 0.00000000 3.25193577 0.00000000
340
+ I 0.00000000 0.00000000 3.25193577
341
+ 8
342
+ Lattice="6.07086868147837 0.0 0.0 0.0 6.07086868147837 0.0 0.0 0.0 6.07086868147837" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-24721 q_mesh="_JSON [19, 19, 19]" name=RbH symm.no=225 pbc="T T T"
343
+ Rb 0.00000000 0.00000000 0.00000000
344
+ Rb 0.00000000 3.03543434 3.03543434
345
+ Rb 3.03543434 0.00000000 3.03543434
346
+ Rb 3.03543434 3.03543434 0.00000000
347
+ H 3.03543434 3.03543434 3.03543434
348
+ H 3.03543434 0.00000000 0.00000000
349
+ H 0.00000000 3.03543434 0.00000000
350
+ H 0.00000000 0.00000000 3.03543434
351
+ 8
352
+ Lattice="5.71646063 0.0 0.0 0.0 5.71646063 0.0 0.0 0.0 5.71646063" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1672 q_mesh="_JSON [19, 19, 19]" name=CaS symm.no=225 pbc="T T T"
353
+ Ca 0.00000000 0.00000000 0.00000000
354
+ Ca 0.00000000 2.85823032 2.85823032
355
+ Ca 2.85823032 0.00000000 2.85823032
356
+ Ca 2.85823032 2.85823032 0.00000000
357
+ S 2.85823032 2.85823032 2.85823032
358
+ S 2.85823032 0.00000000 0.00000000
359
+ S 0.00000000 2.85823032 0.00000000
360
+ S 0.00000000 0.00000000 2.85823032
361
+ 8
362
+ Lattice="5.772475932769535 0.0 0.0 0.0 5.772475932769535 0.0 0.0 0.0 5.772475932769535" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-11718 q_mesh="_JSON [19, 19, 19]" name=RbF symm.no=225 pbc="T T T"
363
+ Rb 0.00000000 0.00000000 0.00000000
364
+ Rb 0.00000000 2.88623797 2.88623797
365
+ Rb 2.88623797 0.00000000 2.88623797
366
+ Rb 2.88623797 2.88623797 0.00000000
367
+ F 2.88623797 2.88623797 2.88623797
368
+ F 2.88623797 0.00000000 0.00000000
369
+ F 0.00000000 2.88623797 0.00000000
370
+ F 0.00000000 0.00000000 2.88623797
371
+ 4
372
+ Lattice="3.092081653015247 0.0 0.0 -1.546040826507624 2.677821262086983 0.0 0.0 0.0 5.073003711962245" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-7631 q_mesh="_JSON [19, 19, 15]" name=SiC symm.no=186 pbc="T T T"
373
+ Si 0.00000000 1.78521417 0.00639852
374
+ Si 1.54604083 0.89260709 2.54290038
375
+ C 0.00000000 1.78521417 1.91344415
376
+ C 1.54604083 0.89260709 4.44994600
377
+ 4
378
+ Lattice="3.44010607599205 0.0 0.0 -1.720053037996025 2.979219253522315 0.0 0.0 0.0 5.666256870737439" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=no-mp-4 q_mesh="_JSON [19, 19, 15]" name=BeS symm.no=186 pbc="T T T"
379
+ Be 0.00000000 1.98614617 0.01207481
380
+ Be 1.72005304 0.99307308 2.84520325
381
+ S 0.00000000 1.98614617 2.13228035
382
+ S 1.72005304 0.99307308 4.96540879
383
+ 4
384
+ Lattice="4.392273960777131 0.0 0.0 -2.196136980388566 3.803820830413891 0.0 0.0 0.0 7.165569312700994" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1070 q_mesh="_JSON [19, 19, 15]" name=CdSe symm.no=186 pbc="T T T"
385
+ Cd 0.00000000 2.53588055 0.00940028
386
+ Cd 2.19613698 1.26794028 3.59218494
387
+ Se 0.00000000 2.53588055 2.70235916
388
+ Se 2.19613698 1.26794028 6.28514382
389
+ 4
390
+ Lattice="2.713169172876523 0.0 0.0 -1.356584586438262 2.349673428475883 0.0 0.0 0.0 4.406572251495684" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-2542 q_mesh="_JSON [19, 19, 15]" name=BeO symm.no=186 pbc="T T T"
391
+ Be 0.00000000 1.56644895 0.00142428
392
+ Be 1.35658459 0.78322448 2.20471041
393
+ O 0.00000000 1.56644895 1.66621207
394
+ O 1.35658459 0.78322448 3.86949820
395
+ 4
396
+ Lattice="3.583499379199655 0.0 0.0 -1.791749689599827 3.103401496832666 0.0 0.0 0.0 5.787170958755009" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-22205 q_mesh="_JSON [19, 19, 15]" name=InN symm.no=186 pbc="T T T"
397
+ In 0.00000000 2.06893433 5.78546208
398
+ In 1.79174969 1.03446717 2.89187660
399
+ N 0.00000000 2.06893433 2.19182313
400
+ N 1.79174969 1.03446717 5.08540861
401
+ 4
402
+ Lattice="3.882746856678082 0.0 0.0 -1.941373428339041 3.362557414347395 0.0 0.0 0.0 6.39341662044369" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8882 q_mesh="_JSON [19, 19, 15]" name=GaP symm.no=186 pbc="T T T"
403
+ Ga 0.00000000 2.24170494 0.01369582
404
+ Ga 1.94137343 1.12085247 3.21040413
405
+ P 0.00000000 2.24170494 2.40584785
406
+ P 1.94137343 1.12085247 5.60255616
407
+ 4
408
+ Lattice="4.680949534367372 0.0 0.0 -2.340474767183686 4.053821210595082 0.0 0.0 0.0 7.671187606713333" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-12779 q_mesh="_JSON [19, 19, 15]" name=CdTe symm.no=186 pbc="T T T"
409
+ Cd 0.00000000 2.70254747 0.01473060
410
+ Cd 2.34047477 1.35127374 3.85032440
411
+ Te 0.00000000 2.70254747 2.88837654
412
+ Te 2.34047477 1.35127374 6.72397034
413
+ 4
414
+ Lattice="3.383809203210204 0.0 0.0 -1.691904601605102 2.930464731539616 0.0 0.0 0.0 5.596602137291701" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-984718 q_mesh="_JSON [19, 19, 15]" name=BAs symm.no=186 pbc="T T T"
415
+ B 0.00000000 1.95364315 0.01118878
416
+ B 1.69190460 0.97682158 2.80948985
417
+ As 0.00000000 1.95364315 2.10680604
418
+ As 1.69190460 0.97682158 4.90510711
419
+ 4
420
+ Lattice="4.204401569938997 0.0 0.0 -2.102200784969499 3.641118567278345 0.0 0.0 0.0 6.840532450654504" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-672 q_mesh="_JSON [19, 19, 15]" name=CdS symm.no=186 pbc="T T T"
421
+ Cd 0.00000000 2.42741238 0.00638467
422
+ Cd 2.10220078 1.21370619 3.42665090
423
+ S 0.00000000 2.42741238 2.58236685
424
+ S 2.10220078 1.21370619 6.00263307
425
+ 4
426
+ Lattice="2.869211200982754 0.0 0.0 -1.434605600491377 2.484809788873924 0.0 0.0 0.0 4.559956404129894" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-24093 q_mesh="_JSON [19, 19, 15]" name=CuH symm.no=186 pbc="T T T"
427
+ Cu 0.00000000 1.65653986 4.55119014
428
+ Cu 1.43460560 0.82826993 2.27121194
429
+ H 0.00000000 1.65653986 1.73444977
430
+ H 1.43460560 0.82826993 4.01442798
431
+ 4
432
+ Lattice="4.612089909167575 0.0 0.0 -2.306044954583788 3.994187025876983 0.0 0.0 0.0 7.504053267312241" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1039 q_mesh="_JSON [19, 19, 15]" name=MgTe symm.no=186 pbc="T T T"
433
+ Mg 0.00000000 2.66279135 0.00741639
434
+ Mg 2.30604495 1.33139568 3.75944302
435
+ Te 0.00000000 2.66279135 2.83243993
436
+ Te 2.30604495 1.33139568 6.58446657
437
+ 4
438
+ Lattice="3.995191241416954 0.0 0.0 -1.997595620708477 3.45993710804417 0.0 0.0 0.0 6.589653709217155" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1183441 q_mesh="_JSON [19, 19, 15]" name=BeTe symm.no=186 pbc="T T T"
439
+ Be 0.00000000 2.30662474 0.01532577
440
+ Be 1.99759562 1.15331237 3.31015263
441
+ Te 0.00000000 2.30662474 2.47848245
442
+ Te 1.99759562 1.15331237 5.77330930
443
+ 4
444
+ Lattice="3.654577121071261 0.0 0.0 -1.827288560535631 3.16495662693711 0.0 0.0 0.0 6.022733743629173" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=no-mp-3 q_mesh="_JSON [19, 19, 15]" name=BeSe symm.no=186 pbc="T T T"
445
+ Be 0.00000000 2.10997108 0.01332889
446
+ Be 1.82728856 1.05498554 3.02469576
447
+ Se 0.00000000 2.10997108 2.26593245
448
+ Se 1.82728856 1.05498554 5.27729932
449
+ 4
450
+ Lattice="4.683111148211356 0.0 0.0 -2.341555574105678 4.055693223097145 0.0 0.0 0.0 7.688983771321617" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1007661 q_mesh="_JSON [19, 19, 15]" name=InSb symm.no=186 pbc="T T T"
451
+ In 0.00000000 2.70379548 0.01417358
452
+ In 2.34155557 1.35189774 3.85866546
453
+ Sb 0.00000000 2.70379548 2.89566839
454
+ Sb 2.34155557 1.35189774 6.74016028
455
+ 4
456
+ Lattice="4.384657880836167 0.0 0.0 -2.192328940418084 3.797225111707762 0.0 0.0 0.0 7.213847707923026" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1018059 q_mesh="_JSON [19, 19, 15]" name=GaSb symm.no=186 pbc="T T T"
457
+ Ga 0.00000000 2.53148341 0.01413023
458
+ Ga 2.19232894 1.26574170 3.62105409
459
+ Sb 0.00000000 2.53148341 2.71589983
460
+ Sb 2.19232894 1.26574170 6.32282368
461
+ 4
462
+ Lattice="4.396342814951445 0.0 0.0 -2.198171407475722 3.80734456149314 0.0 0.0 0.0 7.231535459477172" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1018100 q_mesh="_JSON [19, 19, 15]" name=AlSb symm.no=186 pbc="T T T"
463
+ Al 0.00000000 2.53822971 0.01505640
464
+ Al 2.19817141 1.26911485 3.63082413
465
+ Sb 0.00000000 2.53822971 2.72166746
466
+ Sb 2.19817141 1.26911485 6.33743519
467
+ 4
468
+ Lattice="4.670091569238298 0.0 0.0 -2.335045784619149 4.044417936959899 0.0 0.0 0.0 7.639086716683686" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-580941 q_mesh="_JSON [19, 19, 15]" name=AgI symm.no=186 pbc="T T T"
469
+ Ag 0.00000000 2.69627862 0.01423801
470
+ Ag 2.33504578 1.34813931 3.83378137
471
+ I 0.00000000 2.69627862 2.87672077
472
+ I 2.33504578 1.34813931 6.69626413
473
+ 4
474
+ Lattice="3.287168336080903 0.0 0.0 -1.643584168040451 2.846771285561885 0.0 0.0 0.0 5.304577462453292" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-2133 q_mesh="_JSON [19, 19, 15]" name=ZnO symm.no=186 pbc="T T T"
475
+ Zn 0.00000000 1.89784752 5.30288760
476
+ Zn 1.64358417 0.94892376 2.65059887
477
+ O 0.00000000 1.89784752 2.00916999
478
+ O 1.64358417 0.94892376 4.66145872
479
+ 4
480
+ Lattice="3.199744349504337 0.0 0.0 -1.599872174752169 2.77105989228647 0.0 0.0 0.0 5.301421807553775" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1008559 q_mesh="_JSON [19, 19, 15]" name=BP symm.no=186 pbc="T T T"
481
+ B 0.00000000 1.84737326 0.01070486
482
+ B 1.59987217 0.92368663 2.66141576
483
+ P 0.00000000 1.84737326 1.99558104
484
+ P 1.59987217 0.92368663 4.64629194
485
+ 4
486
+ Lattice="3.887447588303763 0.0 0.0 -1.943723794151881 3.366628367351609 0.0 0.0 0.0 6.37751304738981" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8880 q_mesh="_JSON [19, 19, 15]" name=AlP symm.no=186 pbc="T T T"
487
+ Al 0.00000000 2.24441891 0.01098368
488
+ Al 1.94372379 1.12220946 3.19974021
489
+ P 0.00000000 2.24441891 2.40254139
490
+ P 1.94372379 1.12220946 5.59129792
491
+ 4
492
+ Lattice="4.039232204642137 0.0 0.0 -2.019616102321069 3.498077701004315 0.0 0.0 0.0 6.647820780283729" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=no-mp-1 q_mesh="_JSON [19, 19, 15]" name=CuBr symm.no=186 pbc="T T T"
493
+ Cu 0.00000000 2.33205180 0.02093618
494
+ Cu 2.01961610 1.16602590 3.34484657
495
+ Br 0.00000000 2.33205180 2.49488497
496
+ Br 2.01961610 1.16602590 5.81879536
497
+ 4
498
+ Lattice="4.054044006321985 0.0 0.0 -2.027022003160992 3.51090509753488 0.0 0.0 0.0 6.653189994164027" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-380 q_mesh="_JSON [19, 19, 15]" name=ZnSe symm.no=186 pbc="T T T"
499
+ Zn 0.00000000 2.34060340 0.01365261
500
+ Zn 2.02702200 1.17030170 3.34024761
501
+ Se 0.00000000 2.34060340 2.50420047
502
+ Se 2.02702200 1.17030170 5.83079547
503
+ 4
504
+ Lattice="4.289279920280546 0.0 0.0 -2.144639960140273 3.714625374905443 0.0 0.0 0.0 7.057554773529792" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-569346 q_mesh="_JSON [19, 19, 15]" name=CuI symm.no=186 pbc="T T T"
505
+ Cu 0.00000000 2.47641692 0.01994255
506
+ Cu 2.14463996 1.23820846 3.54871994
507
+ I 0.00000000 2.47641692 2.65093955
508
+ I 2.14463996 1.23820846 6.17971693
509
+ 4
510
+ Lattice="2.555175359905685 0.0 0.0 -1.277587679952843 2.21284677280237 0.0 0.0 0.0 4.22477936855474" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-2653 q_mesh="_JSON [19, 19, 15]" name=BN symm.no=186 pbc="T T T"
511
+ B 0.00000000 1.47523118 4.21344790
512
+ B 1.27758768 0.73761559 2.10105821
513
+ N 0.00000000 1.47523118 2.63069468
514
+ N 1.27758768 0.73761559 0.51830500
515
+ 4
516
+ Lattice="4.36416165 0.0 0.0 -2.18208082 3.77947486 0.0 0.0 0.0 7.17593435" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8884 q_mesh="_JSON [19, 19, 15]" name=ZnTe symm.no=186 pbc="T T T"
517
+ Zn -0.00000002 2.51964992 0.01640734
518
+ Zn 2.18208085 1.25982494 3.60437452
519
+ Te -0.00000002 2.51964992 2.69927471
520
+ Te 2.18208085 1.25982494 6.28724188
521
+ 4
522
+ Lattice="3.819392875037852 0.0 0.0 -1.909696437518926 3.307691256816063 0.0 0.0 0.0 6.324732810939524" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1184046 q_mesh="_JSON [19, 19, 15]" name=CuCl symm.no=186 pbc="T T T"
523
+ Cu 0.00000000 2.20512750 0.03049515
524
+ Cu 1.90969644 1.10256375 3.19286155
525
+ Cl 0.00000000 2.20512750 2.36305562
526
+ Cl 1.90969644 1.10256375 5.52542202
527
+ 4
528
+ Lattice="4.207382873834101 0.0 0.0 -2.103691436917051 3.643700452187907 0.0 0.0 0.0 6.89937868832384" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-966800 q_mesh="_JSON [19, 19, 15]" name=InP symm.no=186 pbc="T T T"
529
+ In 0.00000000 2.42913363 0.01233035
530
+ In 2.10369144 1.21456682 3.46201969
531
+ P 0.00000000 2.42913363 2.59869112
532
+ P 2.10369144 1.21456682 6.04838046
533
+ 4
534
+ Lattice="3.848647213787554 0.0 0.0 -1.924323606893777 3.33302625734422 0.0 0.0 0.0 6.309693474882025" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-561286 q_mesh="_JSON [19, 19, 15]" name=ZnS symm.no=186 pbc="T T T"
535
+ Zn 0.00000000 2.22201750 0.01236801
536
+ Zn 1.92432361 1.11100875 3.16721475
537
+ S 0.00000000 2.22201750 2.37549123
538
+ S 1.92432361 1.11100875 5.53033796
539
+ 4
540
+ Lattice="4.369382518204307 0.0 0.0 -2.184691259102153 3.78399625961655 0.0 0.0 0.0 7.165003476846829" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-1007652 q_mesh="_JSON [19, 19, 15]" name=InAs symm.no=186 pbc="T T T"
541
+ In 0.00000000 2.52266417 0.01223967
542
+ In 2.18469126 1.26133209 3.59474141
543
+ As 0.00000000 2.52266417 2.69930564
544
+ As 2.18469126 1.26133209 6.28180737
545
+ 4
546
+ Lattice="3.218492689884597 0.0 0.0 -1.609246344942299 2.787296431334572 0.0 0.0 0.0 5.243025907611203" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-804 q_mesh="_JSON [19, 19, 15]" name=GaN symm.no=186 pbc="T T T"
547
+ Ga 0.00000000 1.85819762 5.23450887
548
+ Ga 1.60924634 0.92909881 2.61299592
549
+ N 0.00000000 1.85819762 3.25919310
550
+ N 1.60924634 0.92909881 0.63768014
551
+ 4
552
+ Lattice="3.128495535931362 0.0 0.0 -1.564247767965681 2.709356609742772 0.0 0.0 0.0 5.015356915531168" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-661 q_mesh="_JSON [19, 19, 15]" name=AlN symm.no=186 pbc="T T T"
553
+ Al 0.00000000 1.80623774 0.00390628
554
+ Al 1.56424777 0.90311887 2.51158474
555
+ N 0.00000000 1.80623774 3.10561501
556
+ N 1.56424777 0.90311887 0.59793655
557
+ 4
558
+ Lattice="4.041975382103259 0.0 0.0 -2.02098769105163 3.500453362372735 0.0 0.0 0.0 6.63791696206733" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8881 q_mesh="_JSON [19, 19, 15]" name=AlAs symm.no=186 pbc="T T T"
559
+ Al 0.00000000 2.33363557 0.01234423
560
+ Al 2.02098769 1.16681779 3.33130271
561
+ As 0.00000000 2.33363557 2.49972889
562
+ As 2.02098769 1.16681779 5.81868737
563
+ 4
564
+ Lattice="4.054074537129032 0.0 0.0 -2.027037268564516 3.51093153798938 0.0 0.0 0.0 6.672871430581501" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[3, 0, 0], [0, 3, 0], [0, 0, 2]]" fc2_supercell="_JSON [[5, 0, 0], [0, 5, 0], [0, 0, 3]]" mp_id=mp-8883 q_mesh="_JSON [19, 19, 15]" name=GaAs symm.no=186 pbc="T T T"
565
+ Ga 0.00000000 2.34062103 0.01354321
566
+ Ga 2.02703727 1.17031051 3.34997892
567
+ As 0.00000000 2.34062103 2.51175818
568
+ As 2.02703727 1.17031051 5.84819389
569
+ 8
570
+ Lattice="4.37949826250667 0.0 0.0 0.0 4.37949826250667 0.0 0.0 0.0 4.37949826250667" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-8062 q_mesh="_JSON [19, 19, 19]" name=SiC symm.no=216 pbc="T T T"
571
+ Si 0.00000000 0.00000000 0.00000000
572
+ Si 0.00000000 2.18974913 2.18974913
573
+ Si 2.18974913 0.00000000 2.18974913
574
+ Si 2.18974913 2.18974913 0.00000000
575
+ C 1.09487457 3.28462370 1.09487457
576
+ C 1.09487457 1.09487457 3.28462370
577
+ C 3.28462370 3.28462370 3.28462370
578
+ C 3.28462370 1.09487457 1.09487457
579
+ 8
580
+ Lattice="4.876111846143554 0.0 0.0 0.0 4.876111846143554 0.0 0.0 0.0 4.876111846143554" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-422 q_mesh="_JSON [19, 19, 19]" name=BeS symm.no=216 pbc="T T T"
581
+ Be 0.00000000 0.00000000 0.00000000
582
+ Be 0.00000000 2.43805592 2.43805592
583
+ Be 2.43805592 0.00000000 2.43805592
584
+ Be 2.43805592 2.43805592 0.00000000
585
+ S 1.21902796 3.65708388 1.21902796
586
+ S 1.21902796 1.21902796 3.65708388
587
+ S 3.65708388 3.65708388 3.65708388
588
+ S 3.65708388 1.21902796 1.21902796
589
+ 8
590
+ Lattice="6.20753548 0.0 0.0 0.0 6.20753548 0.0 0.0 0.0 6.20753548" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2691 q_mesh="_JSON [19, 19, 19]" name=CdSe symm.no=216 pbc="T T T"
591
+ Cd 0.00000000 0.00000000 0.00000000
592
+ Cd 0.00000000 3.10376774 3.10376774
593
+ Cd 3.10376774 0.00000000 3.10376774
594
+ Cd 3.10376774 3.10376774 0.00000000
595
+ Se 1.55188387 4.65565161 1.55188387
596
+ Se 1.55188387 1.55188387 4.65565161
597
+ Se 4.65565161 4.65565161 4.65565161
598
+ Se 4.65565161 1.55188387 1.55188387
599
+ 8
600
+ Lattice="3.828027467328828 0.0 0.0 0.0 3.828027467328828 0.0 0.0 0.0 3.828027467328828" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1778 q_mesh="_JSON [19, 19, 19]" name=BeO symm.no=216 pbc="T T T"
601
+ Be 0.00000000 0.00000000 0.00000000
602
+ Be 0.00000000 1.91401373 1.91401373
603
+ Be 1.91401373 0.00000000 1.91401373
604
+ Be 1.91401373 1.91401373 0.00000000
605
+ O 0.95700687 2.87102060 0.95700687
606
+ O 0.95700687 0.95700687 2.87102060
607
+ O 2.87102060 2.87102060 2.87102060
608
+ O 2.87102060 0.95700687 0.95700687
609
+ 8
610
+ Lattice="5.051420968141833 0.0 0.0 0.0 5.051420968141833 0.0 0.0 0.0 5.051420968141833" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20411 q_mesh="_JSON [19, 19, 19]" name=InN symm.no=216 pbc="T T T"
611
+ In 0.00000000 0.00000000 0.00000000
612
+ In 0.00000000 2.52571048 2.52571048
613
+ In 2.52571048 0.00000000 2.52571048
614
+ In 2.52571048 2.52571048 0.00000000
615
+ N 1.26285524 3.78856573 1.26285524
616
+ N 1.26285524 1.26285524 3.78856573
617
+ N 3.78856573 3.78856573 3.78856573
618
+ N 3.78856573 1.26285524 1.26285524
619
+ 8
620
+ Lattice="5.505738564319521 0.0 0.0 0.0 5.505738564319521 0.0 0.0 0.0 5.505738564319521" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2490 q_mesh="_JSON [19, 19, 19]" name=GaP symm.no=216 pbc="T T T"
621
+ Ga 0.00000000 0.00000000 0.00000000
622
+ Ga 0.00000000 2.75286928 2.75286928
623
+ Ga 2.75286928 0.00000000 2.75286928
624
+ Ga 2.75286928 2.75286928 0.00000000
625
+ P 1.37643464 4.12930392 1.37643464
626
+ P 1.37643464 1.37643464 4.12930392
627
+ P 4.12930392 4.12930392 4.12930392
628
+ P 4.12930392 1.37643464 1.37643464
629
+ 8
630
+ Lattice="6.625094531580616 0.0 0.0 0.0 6.625094531580616 0.0 0.0 0.0 6.625094531580616" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-406 q_mesh="_JSON [19, 19, 19]" name=CdTe symm.no=216 pbc="T T T"
631
+ Cd 0.00000000 0.00000000 0.00000000
632
+ Cd 0.00000000 3.31254727 3.31254727
633
+ Cd 3.31254727 0.00000000 3.31254727
634
+ Cd 3.31254727 3.31254727 0.00000000
635
+ Te 1.65627363 4.96882090 1.65627363
636
+ Te 1.65627363 1.65627363 4.96882090
637
+ Te 4.96882090 4.96882090 4.96882090
638
+ Te 4.96882090 1.65627363 1.65627363
639
+ 8
640
+ Lattice="4.807115690357836 0.0 0.0 0.0 4.807115690357836 0.0 0.0 0.0 4.807115690357836" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-10044 q_mesh="_JSON [19, 19, 19]" name=BAs symm.no=216 pbc="T T T"
641
+ B 0.00000000 0.00000000 0.00000000
642
+ B 0.00000000 2.40355785 2.40355785
643
+ B 2.40355785 0.00000000 2.40355785
644
+ B 2.40355785 2.40355785 0.00000000
645
+ As 1.20177892 3.60533677 1.20177892
646
+ As 1.20177892 1.20177892 3.60533677
647
+ As 3.60533677 3.60533677 3.60533677
648
+ As 3.60533677 1.20177892 1.20177892
649
+ 8
650
+ Lattice="5.937274929173393 0.0 0.0 0.0 5.937274929173393 0.0 0.0 0.0 5.937274929173393" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2469 q_mesh="_JSON [19, 19, 19]" name=CdS symm.no=216 pbc="T T T"
651
+ Cd 0.00000000 0.00000000 0.00000000
652
+ Cd 0.00000000 2.96863746 2.96863746
653
+ Cd 2.96863746 0.00000000 2.96863746
654
+ Cd 2.96863746 2.96863746 0.00000000
655
+ S 1.48431873 4.45295620 1.48431873
656
+ S 1.48431873 1.48431873 4.45295620
657
+ S 4.45295620 4.45295620 4.45295620
658
+ S 4.45295620 1.48431873 1.48431873
659
+ 8
660
+ Lattice="4.019232858742986 0.0 0.0 0.0 4.019232858742986 0.0 0.0 0.0 4.019232858742986" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=no-mp-2 q_mesh="_JSON [19, 19, 19]" name=CuH symm.no=216 pbc="T T T"
661
+ Cu 0.00000000 0.00000000 0.00000000
662
+ Cu 0.00000000 2.00961643 2.00961643
663
+ Cu 2.00961643 0.00000000 2.00961643
664
+ Cu 2.00961643 2.00961643 0.00000000
665
+ H 1.00480821 3.01442464 1.00480821
666
+ H 1.00480821 1.00480821 3.01442464
667
+ H 3.01442464 3.01442464 3.01442464
668
+ H 3.01442464 1.00480821 1.00480821
669
+ 8
670
+ Lattice="6.513484844930318 0.0 0.0 0.0 6.513484844930318 0.0 0.0 0.0 6.513484844930318" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-13033 q_mesh="_JSON [19, 19, 19]" name=MgTe symm.no=216 pbc="T T T"
671
+ Mg 0.00000000 0.00000000 0.00000000
672
+ Mg 0.00000000 3.25674242 3.25674242
673
+ Mg 3.25674242 0.00000000 3.25674242
674
+ Mg 3.25674242 3.25674242 0.00000000
675
+ Te 1.62837121 4.88511363 1.62837121
676
+ Te 1.62837121 1.62837121 4.88511363
677
+ Te 4.88511363 4.88511363 4.88511363
678
+ Te 4.88511363 1.62837121 1.62837121
679
+ 8
680
+ Lattice="5.668512426721681 0.0 0.0 0.0 5.668512426721681 0.0 0.0 0.0 5.668512426721681" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-252 q_mesh="_JSON [19, 19, 19]" name=BeTe symm.no=216 pbc="T T T"
681
+ Be 0.00000000 0.00000000 0.00000000
682
+ Be 0.00000000 2.83425621 2.83425621
683
+ Be 2.83425621 0.00000000 2.83425621
684
+ Be 2.83425621 2.83425621 0.00000000
685
+ Te 1.41712811 4.25138432 1.41712811
686
+ Te 1.41712811 1.41712811 4.25138432
687
+ Te 4.25138432 4.25138432 4.25138432
688
+ Te 4.25138432 1.41712811 1.41712811
689
+ 8
690
+ Lattice="5.182134934021509 0.0 0.0 0.0 5.182134934021509 0.0 0.0 0.0 5.182134934021509" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1541 q_mesh="_JSON [19, 19, 19]" name=BeSe symm.no=216 pbc="T T T"
691
+ Be 0.00000000 0.00000000 0.00000000
692
+ Be 0.00000000 2.59106747 2.59106747
693
+ Be 2.59106747 0.00000000 2.59106747
694
+ Be 2.59106747 2.59106747 0.00000000
695
+ Se 1.29553373 3.88660120 1.29553373
696
+ Se 1.29553373 1.29553373 3.88660120
697
+ Se 3.88660120 3.88660120 3.88660120
698
+ Se 3.88660120 1.29553373 1.29553373
699
+ 8
700
+ Lattice="6.633446107669624 0.0 0.0 0.0 6.633446107669624 0.0 0.0 0.0 6.633446107669624" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20012 q_mesh="_JSON [19, 19, 19]" name=InSb symm.no=216 pbc="T T T"
701
+ In 0.00000000 0.00000000 0.00000000
702
+ In 0.00000000 3.31672305 3.31672305
703
+ In 3.31672305 0.00000000 3.31672305
704
+ In 3.31672305 3.31672305 0.00000000
705
+ Sb 1.65836153 4.97508458 1.65836153
706
+ Sb 1.65836153 1.65836153 4.97508458
707
+ Sb 4.97508458 4.97508458 4.97508458
708
+ Sb 4.97508458 1.65836153 1.65836153
709
+ 8
710
+ Lattice="6.215778139611429 0.0 0.0 0.0 6.215778139611429 0.0 0.0 0.0 6.215778139611429" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1156 q_mesh="_JSON [19, 19, 19]" name=GaSb symm.no=216 pbc="T T T"
711
+ Ga 0.00000000 0.00000000 0.00000000
712
+ Ga 0.00000000 3.10788907 3.10788907
713
+ Ga 3.10788907 0.00000000 3.10788907
714
+ Ga 3.10788907 3.10788907 0.00000000
715
+ Sb 1.55394453 4.66183360 1.55394453
716
+ Sb 1.55394453 1.55394453 4.66183360
717
+ Sb 4.66183360 4.66183360 4.66183360
718
+ Sb 4.66183360 1.55394453 1.55394453
719
+ 8
720
+ Lattice="6.232556572716318 0.0 0.0 0.0 6.232556572716318 0.0 0.0 0.0 6.232556572716318" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2624 q_mesh="_JSON [19, 19, 19]" name=AlSb symm.no=216 pbc="T T T"
721
+ Al 0.00000000 0.00000000 0.00000000
722
+ Al 0.00000000 3.11627829 3.11627829
723
+ Al 3.11627829 0.00000000 3.11627829
724
+ Al 3.11627829 3.11627829 0.00000000
725
+ Sb 1.55813914 4.67441743 1.55813914
726
+ Sb 1.55813914 1.55813914 4.67441743
727
+ Sb 4.67441743 4.67441743 4.67441743
728
+ Sb 4.67441743 1.55813914 1.55813914
729
+ 8
730
+ Lattice="6.609589588323182 0.0 0.0 0.0 6.609589588323182 0.0 0.0 0.0 6.609589588323182" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22925 q_mesh="_JSON [19, 19, 19]" name=AgI symm.no=216 pbc="T T T"
731
+ Ag 0.00000000 0.00000000 0.00000000
732
+ Ag 0.00000000 3.30479479 3.30479479
733
+ Ag 3.30479479 0.00000000 3.30479479
734
+ Ag 3.30479479 3.30479479 0.00000000
735
+ I 1.65239740 4.95719219 1.65239740
736
+ I 1.65239740 1.65239740 4.95719219
737
+ I 4.95719219 4.95719219 4.95719219
738
+ I 4.95719219 1.65239740 1.65239740
739
+ 8
740
+ Lattice="4.628437447512341 0.0 0.0 0.0 4.628437447512341 0.0 0.0 0.0 4.628437447512341" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1986 q_mesh="_JSON [19, 19, 19]" name=ZnO symm.no=216 pbc="T T T"
741
+ Zn 0.00000000 0.00000000 0.00000000
742
+ Zn 0.00000000 2.31421872 2.31421872
743
+ Zn 2.31421872 0.00000000 2.31421872
744
+ Zn 2.31421872 2.31421872 0.00000000
745
+ O 1.15710936 3.47132809 1.15710936
746
+ O 1.15710936 1.15710936 3.47132809
747
+ O 3.47132809 3.47132809 3.47132809
748
+ O 3.47132809 1.15710936 1.15710936
749
+ 8
750
+ Lattice="4.546352208074392 0.0 0.0 0.0 4.546352208074392 0.0 0.0 0.0 4.546352208074392" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1479 q_mesh="_JSON [19, 19, 19]" name=BP symm.no=216 pbc="T T T"
751
+ B 0.00000000 0.00000000 0.00000000
752
+ B 0.00000000 2.27317610 2.27317610
753
+ B 2.27317610 0.00000000 2.27317610
754
+ B 2.27317610 2.27317610 0.00000000
755
+ P 1.13658805 3.40976416 1.13658805
756
+ P 1.13658805 1.13658805 3.40976416
757
+ P 3.40976416 3.40976416 3.40976416
758
+ P 3.40976416 1.13658805 1.13658805
759
+ 8
760
+ Lattice="5.505656890283814 0.0 0.0 0.0 5.505656890283814 0.0 0.0 0.0 5.505656890283814" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1550 q_mesh="_JSON [19, 19, 19]" name=AlP symm.no=216 pbc="T T T"
761
+ Al 0.00000000 0.00000000 0.00000000
762
+ Al 0.00000000 2.75282845 2.75282845
763
+ Al 2.75282845 0.00000000 2.75282845
764
+ Al 2.75282845 2.75282845 0.00000000
765
+ P 1.37641422 4.12924267 1.37641422
766
+ P 1.37641422 1.37641422 4.12924267
767
+ P 4.12924267 4.12924267 4.12924267
768
+ P 4.12924267 1.37641422 1.37641422
769
+ 8
770
+ Lattice="5.725456649742374 0.0 0.0 0.0 5.725456649742374 0.0 0.0 0.0 5.725456649742374" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22913 q_mesh="_JSON [19, 19, 19]" name=CuBr symm.no=216 pbc="T T T"
771
+ Cu 0.00000000 0.00000000 0.00000000
772
+ Cu 0.00000000 2.86272832 2.86272832
773
+ Cu 2.86272832 0.00000000 2.86272832
774
+ Cu 2.86272832 2.86272832 0.00000000
775
+ Br 1.43136416 4.29409249 1.43136416
776
+ Br 1.43136416 1.43136416 4.29409249
777
+ Br 4.29409249 4.29409249 4.29409249
778
+ Br 4.29409249 1.43136416 1.43136416
779
+ 8
780
+ Lattice="5.740347153366097 0.0 0.0 0.0 5.740347153366097 0.0 0.0 0.0 5.740347153366097" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1190 q_mesh="_JSON [19, 19, 19]" name=ZnSe symm.no=216 pbc="T T T"
781
+ Zn 0.00000000 0.00000000 0.00000000
782
+ Zn 0.00000000 2.87017358 2.87017358
783
+ Zn 2.87017358 0.00000000 2.87017358
784
+ Zn 2.87017358 2.87017358 0.00000000
785
+ Se 1.43508679 4.30526037 1.43508679
786
+ Se 1.43508679 1.43508679 4.30526037
787
+ Se 4.30526037 4.30526037 4.30526037
788
+ Se 4.30526037 1.43508679 1.43508679
789
+ 8
790
+ Lattice="6.080171993206223 0.0 0.0 0.0 6.080171993206223 0.0 0.0 0.0 6.080171993206223" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22895 q_mesh="_JSON [19, 19, 19]" name=CuI symm.no=216 pbc="T T T"
791
+ Cu 0.00000000 0.00000000 0.00000000
792
+ Cu 0.00000000 3.04008600 3.04008600
793
+ Cu 3.04008600 0.00000000 3.04008600
794
+ Cu 3.04008600 3.04008600 0.00000000
795
+ I 1.52004300 4.56012899 1.52004300
796
+ I 1.52004300 1.52004300 4.56012899
797
+ I 4.56012899 4.56012899 4.56012899
798
+ I 4.56012899 1.52004300 1.52004300
799
+ 8
800
+ Lattice="3.625348545595646 0.0 0.0 0.0 3.625348545595646 0.0 0.0 0.0 3.625348545595646" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1639 q_mesh="_JSON [19, 19, 19]" name=BN symm.no=216 pbc="T T T"
801
+ B 0.00000000 0.00000000 0.00000000
802
+ B 0.00000000 1.81267427 1.81267427
803
+ B 1.81267427 0.00000000 1.81267427
804
+ B 1.81267427 1.81267427 0.00000000
805
+ N 0.90633714 2.71901141 0.90633714
806
+ N 0.90633714 0.90633714 2.71901141
807
+ N 2.71901141 2.71901141 2.71901141
808
+ N 2.71901141 0.90633714 0.90633714
809
+ 8
810
+ Lattice="6.18371618857359 0.0 0.0 0.0 6.18371618857359 0.0 0.0 0.0 6.18371618857359" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2176 q_mesh="_JSON [19, 19, 19]" name=ZnTe symm.no=216 pbc="T T T"
811
+ Zn 0.00000000 0.00000000 0.00000000
812
+ Zn 0.00000000 3.09185809 3.09185809
813
+ Zn 3.09185809 0.00000000 3.09185809
814
+ Zn 3.09185809 3.09185809 0.00000000
815
+ Te 1.54592905 4.63778714 1.54592905
816
+ Te 1.54592905 1.54592905 4.63778714
817
+ Te 4.63778714 4.63778714 4.63778714
818
+ Te 4.63778714 1.54592905 1.54592905
819
+ 8
820
+ Lattice="5.425767890681763 0.0 0.0 0.0 5.425767890681763 0.0 0.0 0.0 5.425767890681763" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-22914 q_mesh="_JSON [19, 19, 19]" name=CuCl symm.no=216 pbc="T T T"
821
+ Cu 0.00000000 0.00000000 0.00000000
822
+ Cu 0.00000000 2.71288395 2.71288395
823
+ Cu 2.71288395 0.00000000 2.71288395
824
+ Cu 2.71288395 2.71288395 0.00000000
825
+ Cl 1.35644197 4.06932592 1.35644197
826
+ Cl 1.35644197 1.35644197 4.06932592
827
+ Cl 4.06932592 4.06932592 4.06932592
828
+ Cl 4.06932592 1.35644197 1.35644197
829
+ 8
830
+ Lattice="5.95839096 0.0 0.0 0.0 5.95839096 0.0 0.0 0.0 5.95839096" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20351 q_mesh="_JSON [19, 19, 19]" name=InP symm.no=216 pbc="T T T"
831
+ In 0.00000000 0.00000000 0.00000000
832
+ In 0.00000000 2.97919548 2.97919548
833
+ In 2.97919548 0.00000000 2.97919548
834
+ In 2.97919548 2.97919548 0.00000000
835
+ P 1.48959774 4.46879322 1.48959774
836
+ P 1.48959774 1.48959774 4.46879322
837
+ P 4.46879322 4.46879322 4.46879322
838
+ P 4.46879322 1.48959774 1.48959774
839
+ 8
840
+ Lattice="5.447745940068871 0.0 0.0 0.0 5.447745940068871 0.0 0.0 0.0 5.447745940068871" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-10695 q_mesh="_JSON [19, 19, 19]" name=ZnS symm.no=216 pbc="T T T"
841
+ Zn 0.00000000 0.00000000 0.00000000
842
+ Zn 0.00000000 2.72387297 2.72387297
843
+ Zn 2.72387297 0.00000000 2.72387297
844
+ Zn 2.72387297 2.72387297 0.00000000
845
+ S 1.36193649 4.08580946 1.36193649
846
+ S 1.36193649 1.36193649 4.08580946
847
+ S 4.08580946 4.08580946 4.08580946
848
+ S 4.08580946 1.36193649 1.36193649
849
+ 8
850
+ Lattice="6.186879976507591 0.0 0.0 0.0 6.186879976507591 0.0 0.0 0.0 6.186879976507591" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-20305 q_mesh="_JSON [19, 19, 19]" name=InAs symm.no=216 pbc="T T T"
851
+ In 0.00000000 0.00000000 0.00000000
852
+ In 0.00000000 3.09343999 3.09343999
853
+ In 3.09343999 0.00000000 3.09343999
854
+ In 3.09343999 3.09343999 0.00000000
855
+ As 1.54671999 4.64015998 1.54671999
856
+ As 1.54671999 1.54671999 4.64015998
857
+ As 4.64015998 4.64015998 4.64015998
858
+ As 4.64015998 1.54671999 1.54671999
859
+ 8
860
+ Lattice="4.548623840525299 0.0 0.0 0.0 4.548623840525299 0.0 0.0 0.0 4.548623840525299" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-830 q_mesh="_JSON [19, 19, 19]" name=GaN symm.no=216 pbc="T T T"
861
+ Ga 0.00000000 0.00000000 0.00000000
862
+ Ga 0.00000000 2.27431192 2.27431192
863
+ Ga 2.27431192 0.00000000 2.27431192
864
+ Ga 2.27431192 2.27431192 0.00000000
865
+ N 1.13715596 3.41146788 1.13715596
866
+ N 1.13715596 1.13715596 3.41146788
867
+ N 3.41146788 3.41146788 3.41146788
868
+ N 3.41146788 1.13715596 1.13715596
869
+ 8
870
+ Lattice="4.400798576695656 0.0 0.0 0.0 4.400798576695656 0.0 0.0 0.0 4.400798576695656" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-1700 q_mesh="_JSON [19, 19, 19]" name=AlN symm.no=216 pbc="T T T"
871
+ Al 0.00000000 0.00000000 0.00000000
872
+ Al 0.00000000 2.20039929 2.20039929
873
+ Al 2.20039929 0.00000000 2.20039929
874
+ Al 2.20039929 2.20039929 0.00000000
875
+ N 1.10019964 3.30059893 1.10019964
876
+ N 1.10019964 1.10019964 3.30059893
877
+ N 3.30059893 3.30059893 3.30059893
878
+ N 3.30059893 1.10019964 1.10019964
879
+ 8
880
+ Lattice="5.726771081658289 0.0 0.0 0.0 5.726771081658289 0.0 0.0 0.0 5.726771081658289" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2172 q_mesh="_JSON [19, 19, 19]" name=AlAs symm.no=216 pbc="T T T"
881
+ Al 0.00000000 0.00000000 0.00000000
882
+ Al 0.00000000 2.86338554 2.86338554
883
+ Al 2.86338554 0.00000000 2.86338554
884
+ Al 2.86338554 2.86338554 0.00000000
885
+ As 1.43169277 4.29507831 1.43169277
886
+ As 1.43169277 1.43169277 4.29507831
887
+ As 4.29507831 4.29507831 4.29507831
888
+ As 4.29507831 1.43169277 1.43169277
889
+ 8
890
+ Lattice="5.747701400602993 0.0 0.0 0.0 5.747701400602993 0.0 0.0 0.0 5.747701400602993" Properties=species:S:1:pos:R:3 fc3_supercell="_JSON [[2, 0, 0], [0, 2, 0], [0, 0, 2]]" fc2_supercell="_JSON [[4, 0, 0], [0, 4, 0], [0, 0, 4]]" primitive_matrix="_JSON [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]" mp_id=mp-2534 q_mesh="_JSON [19, 19, 19]" name=GaAs symm.no=216 pbc="T T T"
891
+ Ga 0.00000000 0.00000000 0.00000000
892
+ Ga 0.00000000 2.87385070 2.87385070
893
+ Ga 2.87385070 0.00000000 2.87385070
894
+ Ga 2.87385070 2.87385070 0.00000000
895
+ As 1.43692535 4.31077605 1.43692535
896
+ As 1.43692535 1.43692535 4.31077605
897
+ As 4.31077605 4.31077605 4.31077605
898
+ As 4.31077605 1.43692535 1.43692535