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{
"id": "jvasp-25191",
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{
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"formula_full": "Ni8 W12 N4",
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{
"id": "jvasp-20963",
"created_at": "2022-09-04T14:38:34.437353Z",
"updated_at": "2022-09-04T14:38:34.437372Z",
"structure_string": "Ni8 Mo12 N4\n1.0\n6.656191 0.000000 0.000000\n-0.000000 6.656191 -0.000000\n0.000000 0.000000 6.656191\nNi Mo N\n8 12 4\ndirect\n0.933714 0.566286 0.433714 Ni\n0.183714 0.816286 0.316286 Ni\n0.433714 0.933714 0.566286 Ni\n0.683714 0.683714 0.683714 Ni\n0.816286 0.316286 0.183714 Ni\n0.316286 0.183714 0.816286 Ni\n0.566286 0.433714 0.933714 Ni\n0.066286 0.066286 0.066286 Ni\n0.799028 0.950972 0.375000 Mo\n0.125000 0.200972 0.450972 Mo\n0.375000 0.799028 0.950972 Mo\n0.875000 0.700972 0.049028 Mo\n0.625000 0.299028 0.549028 Mo\n0.700972 0.049028 0.875000 Mo\n0.299028 0.549028 0.625000 Mo\n0.950972 0.375000 0.799028 Mo\n0.450972 0.125000 0.200972 Mo\n0.049028 0.875000 0.700972 Mo\n0.200972 0.450972 0.125000 Mo\n0.549028 0.625000 0.299028 Mo\n0.125000 0.625000 0.875000 N\n0.875000 0.125000 0.625000 N\n0.625000 0.875000 0.125000 N\n0.375000 0.375000 0.375000 N\n",
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{
"id": "jvasp-26119",
"created_at": "2022-09-04T14:38:35.209319Z",
"updated_at": "2022-09-04T14:38:35.209337Z",
"structure_string": "Mo12 Pd8 N4\n1.0\n6.864144 -0.000000 0.000000\n-0.000000 6.864144 -0.000000\n0.000000 -0.000000 6.864144\nMo Pd N\n12 8 4\ndirect\n0.797362 0.047363 0.125000 Mo\n0.375000 0.202637 0.547362 Mo\n0.952637 0.625000 0.702637 Mo\n0.625000 0.702637 0.952637 Mo\n0.452637 0.874999 0.297362 Mo\n0.297362 0.452637 0.874999 Mo\n0.702637 0.952637 0.625000 Mo\n0.125000 0.797362 0.047363 Mo\n0.874999 0.297362 0.452637 Mo\n0.547362 0.375000 0.202637 Mo\n0.047363 0.125000 0.797362 Mo\n0.202637 0.547362 0.375000 Mo\n0.560278 0.560278 0.560278 Pd\n0.810278 0.689721 0.310278 Pd\n0.689721 0.310278 0.810278 Pd\n0.310278 0.810278 0.689721 Pd\n0.060279 0.939721 0.439721 Pd\n0.439721 0.060279 0.939721 Pd\n0.189721 0.189721 0.189721 Pd\n0.939721 0.439721 0.060279 Pd\n0.625000 0.125000 0.375000 N\n0.874999 0.874999 0.874999 N\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n",
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{
"id": "jvasp-56567",
"created_at": "2022-09-04T14:38:35.384302Z",
"updated_at": "2022-09-04T14:38:35.384316Z",
"structure_string": "Mo12 Pt8 N4\n1.0\n6.895414 -0.000000 0.000000\n0.000000 6.895414 -0.000000\n-0.000000 0.000000 6.895414\nMo Pt N\n12 8 4\ndirect\n0.625000 0.700564 0.950564 Mo\n0.799435 0.049435 0.125000 Mo\n0.125000 0.799435 0.049435 Mo\n0.299435 0.450564 0.875000 Mo\n0.049435 0.125000 0.799435 Mo\n0.875000 0.299435 0.450564 Mo\n0.950564 0.625000 0.700564 Mo\n0.375000 0.200565 0.549435 Mo\n0.549435 0.375000 0.200565 Mo\n0.700564 0.950564 0.625000 Mo\n0.450564 0.875000 0.299435 Mo\n0.200565 0.549435 0.375000 Mo\n0.943434 0.443434 0.056565 Pt\n0.056565 0.943434 0.443434 Pt\n0.556565 0.556565 0.556565 Pt\n0.693434 0.306565 0.806565 Pt\n0.806565 0.693434 0.306565 Pt\n0.306565 0.806565 0.693434 Pt\n0.193435 0.193435 0.193435 Pt\n0.443434 0.056565 0.943434 Pt\n0.125000 0.375000 0.625000 N\n0.375000 0.625000 0.125000 N\n0.875000 0.875000 0.875000 N\n0.625000 0.125000 0.375000 N\n",
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"volume": 327.8544168734472,
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{
"id": "jvasp-63826",
"created_at": "2022-09-04T14:36:01.388395Z",
"updated_at": "2022-09-04T14:36:01.388421Z",
"structure_string": "Ag12 Te8 Au4\n1.0\n-5.229827 5.229827 5.229827\n5.229827 -5.229827 5.229827\n5.229827 5.229827 -5.229827\nAg Te Au\n12 8 4\ndirect\n0.357500 0.107499 0.750000 Ag\n0.250000 0.107499 0.357500 Ag\n0.892501 0.642501 0.750000 Ag\n0.607500 0.857500 0.250000 Ag\n0.142501 0.250000 0.892501 Ag\n0.357500 0.750000 0.607500 Ag\n0.750000 0.392501 0.142501 Ag\n0.250000 0.642501 0.892501 Ag\n0.892501 0.750000 0.142501 Ag\n0.607500 0.250000 0.357500 Ag\n0.142501 0.392501 0.250000 Ag\n0.750000 0.857500 0.607500 Ag\n0.954948 0.000000 0.000000 Te\n0.545052 0.045052 0.545052 Te\n0.000000 0.045052 0.500000 Te\n0.500000 0.500000 0.545052 Te\n0.954948 0.454948 0.954948 Te\n0.000000 0.454948 0.500000 Te\n0.500000 0.500000 0.954948 Te\n0.545052 0.000000 0.000000 Te\n0.500000 0.500000 0.250000 Au\n0.250000 0.750000 0.250000 Au\n0.250000 0.000000 0.000000 Au\n0.000000 0.750000 0.500000 Au\n",
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"elements": [
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],
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"volume": 572.1658852579234,
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{
"id": "jvasp-50791",
"created_at": "2022-09-04T14:37:07.784030Z",
"updated_at": "2022-09-04T14:37:07.784058Z",
"structure_string": "Li12 Cu4 S8\n1.0\n-4.564011 4.564011 4.564011\n4.564011 -4.564011 4.564011\n4.564011 4.564011 -4.564011\nLi Cu S\n12 4 8\ndirect\n0.864190 0.250000 0.114190 Li\n0.385810 0.635810 0.750000 Li\n0.114190 0.864190 0.250000 Li\n0.250000 0.114190 0.864190 Li\n0.250000 0.635810 0.385810 Li\n0.385810 0.250000 0.635810 Li\n0.114190 0.750000 0.864190 Li\n0.750000 0.864190 0.114190 Li\n0.750000 0.385810 0.635810 Li\n0.635810 0.385810 0.250000 Li\n0.864190 0.114190 0.750000 Li\n0.635810 0.750000 0.385810 Li\n0.250000 0.250000 0.250000 Cu\n0.000000 0.250000 0.500000 Cu\n0.500000 0.000000 0.250000 Cu\n0.250000 0.500000 0.000000 Cu\n0.000000 0.521179 0.500000 S\n0.978821 0.500000 0.000000 S\n0.521179 0.500000 0.000000 S\n0.500000 0.000000 0.521179 S\n0.500000 0.000000 0.978821 S\n0.521179 0.521179 0.521179 S\n0.978821 0.978821 0.978821 S\n0.000000 0.978821 0.500000 S\n",
"nsites": 24,
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],
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"volume": 380.27698215529887,
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"formula_full": "Li12 Cu4 S8",
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{
"id": "jvasp-31680",
"created_at": "2022-09-04T14:37:17.284879Z",
"updated_at": "2022-09-04T14:37:17.284903Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n9.433429 -0.000000 -3.335220\n-4.716714 8.169589 -3.335220\n-0.000000 -0.000000 10.005662\nTb Si Br\n12 4 12\ndirect\n0.478402 0.489201 0.239201 Tb\n0.239201 0.478401 0.489201 Tb\n0.489201 0.239201 0.478401 Tb\n0.239201 0.260799 0.750000 Tb\n0.750000 0.239201 0.260799 Tb\n0.750000 0.010799 0.489201 Tb\n0.260799 0.010799 0.021599 Tb\n0.260799 0.750000 0.239201 Tb\n0.010799 0.489201 0.750000 Tb\n0.010799 0.021599 0.260799 Tb\n0.021599 0.260799 0.010799 Tb\n0.489202 0.750000 0.010799 Tb\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.507237 0.757236 0.514471 Br\n0.742764 0.250000 0.757236 Br\n0.757237 0.742764 0.250000 Br\n0.514472 0.507236 0.757236 Br\n0.985529 0.742764 0.992764 Br\n0.742764 0.992764 0.985529 Br\n0.757237 0.514471 0.507236 Br\n0.507236 0.250000 0.992764 Br\n0.992764 0.507236 0.250000 Br\n0.250000 0.757236 0.742764 Br\n0.250001 0.992764 0.507236 Br\n0.992764 0.985529 0.742764 Br\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.413588203322259,
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"volume": 771.1087326071809,
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"formula_full": "Tb12 Si4 Br12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 214
},
{
"id": "jvasp-19027",
"created_at": "2022-09-04T14:37:43.872276Z",
"updated_at": "2022-09-04T14:37:43.872301Z",
"structure_string": "Ag12 Au4 Se8\n1.0\n8.205835 -0.000000 -2.901201\n-4.102917 7.106461 -2.901201\n0.000000 0.000000 8.703602\nAg Au Se\n12 4 8\ndirect\n0.250000 0.128511 0.878511 Ag\n0.878510 0.128511 0.750000 Ag\n0.371489 0.250000 0.621489 Ag\n0.621489 0.750000 0.371489 Ag\n0.878510 0.250000 0.128511 Ag\n0.128510 0.878511 0.250000 Ag\n0.128510 0.750000 0.878510 Ag\n0.621489 0.371489 0.250000 Ag\n0.749999 0.878511 0.128511 Ag\n0.371489 0.621489 0.750000 Ag\n0.250000 0.621489 0.371489 Ag\n0.749999 0.371489 0.621489 Ag\n-0.000000 0.250000 0.500000 Au\n0.500000 0.000000 0.250000 Au\n0.250000 0.250000 0.250000 Au\n0.250000 0.500000 -0.000000 Au\n-0.000000 0.538587 0.500000 Se\n0.500000 0.000000 0.538586 Se\n0.961413 0.500000 -0.000000 Se\n0.500000 -0.000000 0.961413 Se\n-0.000000 0.961413 0.500000 Se\n0.538586 0.538587 0.538586 Se\n0.538586 0.500000 -0.000000 Se\n0.961412 0.961413 0.961413 Se\n",
"nsites": 24,
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"elements": [
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],
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"density": 8.879287289662747,
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"volume": 507.54573231536716,
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"formula_full": "Ag12 Au4 Se8",
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"formula_anonymous": "AB2C3",
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"spacegroup": 214
},
{
"id": "jvasp-25116",
"created_at": "2022-09-04T14:38:00.684951Z",
"updated_at": "2022-09-04T14:38:00.684976Z",
"structure_string": "C4\n1.0\n2.059067 2.059067 2.059067\n2.059067 -2.059067 -2.059067\n-2.059067 2.059067 -2.059067\nC\n4\ndirect\n0.250000 0.750001 0.250000 C\n0.000000 0.750001 0.500001 C\n0.500001 0.500001 0.250000 C\n0.250000 0.000000 0.000000 C\n",
"nsites": 4,
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"elements": [
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"volume": 34.919774169639425,
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"formula_full": "C4",
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"energy_above_hull": 1.29657,
"spacegroup": 214
},
{
"id": "jvasp-111734",
"created_at": "2022-09-04T14:38:41.100790Z",
"updated_at": "2022-09-04T14:38:41.100835Z",
"structure_string": "Pr12 Ir4 Br12\n1.0\n9.849473 0.000000 -3.482315\n-4.924737 8.529894 -3.482315\n-0.000000 -0.000000 10.446944\nPr Ir Br\n12 4 12\ndirect\n0.473150 0.486575 0.236575 Pr\n0.750000 0.236575 0.263425 Pr\n0.750000 0.013425 0.486575 Pr\n0.236575 0.473150 0.486575 Pr\n0.263424 0.750000 0.236575 Pr\n0.026850 0.263425 0.013425 Pr\n0.013425 0.026850 0.263425 Pr\n0.486575 0.750000 0.013425 Pr\n0.486575 0.236575 0.473150 Pr\n0.013425 0.486575 0.750000 Pr\n0.263425 0.013425 0.026850 Pr\n0.236575 0.263425 0.750000 Pr\n0.250000 0.500000 0.000000 Ir\n-0.000000 0.250000 0.500000 Ir\n0.500000 -0.000000 0.250000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.758133 0.741866 Br\n0.516268 0.508133 0.758133 Br\n0.983731 0.741866 0.991867 Br\n0.741866 0.250000 0.758134 Br\n0.991866 0.983732 0.741867 Br\n0.249999 0.991866 0.508134 Br\n0.758133 0.516268 0.508134 Br\n0.508133 0.250000 0.991866 Br\n0.758133 0.741866 0.250000 Br\n0.741866 0.991866 0.983732 Br\n0.991866 0.508133 0.250000 Br\n0.508133 0.758133 0.516268 Br\n",
"nsites": 28,
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"elements": [
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"Ir",
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],
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"density": 6.467738935095392,
"density_atomic": 0.03190157583525783,
"volume": 877.6995890295242,
"volume_molar": 18.877251679035524,
"formula_full": "Pr12 Ir4 Br12",
"formula_reduced": "Pr3IrBr3",
"formula_anonymous": "AB3C3",
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"spacegroup": 214
},
{
"id": "jvasp-112603",
"created_at": "2022-09-04T14:38:42.422401Z",
"updated_at": "2022-09-04T14:38:42.422426Z",
"structure_string": "Ca12 Sb4 I12\n1.0\n10.362414 -0.000000 -3.663667\n-5.181207 8.974114 -3.663667\n-0.000000 -0.000000 10.991000\nCa Sb I\n12 4 12\ndirect\n0.484525 0.492262 0.242262 Ca\n0.750000 0.242263 0.257737 Ca\n0.750000 0.007737 0.492262 Ca\n0.242262 0.484525 0.492262 Ca\n0.257737 0.750000 0.242262 Ca\n0.015475 0.257737 0.007737 Ca\n0.007737 0.015475 0.257737 Ca\n0.492262 0.750000 0.007737 Ca\n0.492262 0.242263 0.484525 Ca\n0.007737 0.492262 0.750000 Ca\n0.257737 0.007737 0.015475 Ca\n0.242262 0.257737 0.750000 Ca\n0.250000 0.500000 -0.000000 Sb\n-0.000000 0.250000 0.500000 Sb\n0.500000 0.000000 0.250000 Sb\n0.250000 0.250000 0.250000 Sb\n0.250000 0.753853 0.746146 I\n0.507707 0.503853 0.753853 I\n0.992292 0.746147 0.996146 I\n0.746146 0.250000 0.753853 I\n0.996146 0.992292 0.746146 I\n0.249999 0.996146 0.503852 I\n0.753853 0.507707 0.503852 I\n0.503853 0.250000 0.996147 I\n0.753852 0.746147 0.249999 I\n0.746146 0.996146 0.992292 I\n0.996146 0.503853 0.249999 I\n0.503853 0.753853 0.507707 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"I"
],
"chemical_system": "Ca-I-Sb",
"density": 4.046722212107735,
"density_atomic": 0.027394810590815288,
"volume": 1022.0913887021951,
"volume_molar": 21.982779329816047,
"formula_full": "Ca12 Sb4 I12",
"formula_reduced": "Ca3SbI3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.0,
"spacegroup": 214
}
]
}