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{
"id": "jvasp-52444",
"created_at": "2022-09-04T14:37:27.223116Z",
"updated_at": "2022-09-04T14:37:27.223136Z",
"structure_string": "Cr2 Cd1 H14 N4 O8\n1.0\n5.949831 3.040546 -2.230663\n-5.949831 3.040546 2.230663\n-0.014199 0.000000 7.624164\nCr Cd H N O\n2 1 14 4 8\ndirect\n0.337590 0.662412 0.778865 Cr\n0.662412 0.337590 0.221135 Cr\n0.000000 0.000000 0.000000 Cd\n0.420033 0.851465 0.204213 H\n0.148536 0.579968 0.204213 H\n0.851465 0.420033 0.795786 H\n0.354858 0.645143 0.410417 H\n0.645143 0.354858 0.589583 H\n0.408560 0.591441 0.237693 H\n0.579968 0.148536 0.795786 H\n0.181132 0.092379 0.358177 H\n0.907623 0.818870 0.358177 H\n0.818870 0.907623 0.641823 H\n0.092379 0.181132 0.641823 H\n0.922281 0.077720 0.302422 H\n0.077720 0.922282 0.697576 H\n0.591441 0.408560 0.762307 H\n0.333867 0.666134 0.264744 N\n0.666134 0.333867 0.735255 N\n-0.001037 0.001037 0.708578 N\n0.001037 -0.001037 0.291422 N\n0.208411 0.791590 0.625738 O\n0.130888 0.420394 0.912745 O\n0.579607 0.869113 0.912745 O\n0.869113 0.579607 0.087255 O\n0.420394 0.130888 0.087255 O\n0.428700 0.571301 0.665525 O\n0.571301 0.428701 0.334475 O\n0.791590 0.208411 0.374261 O\n",
"nsites": 29,
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"N",
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],
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"density": 2.497104022480177,
"density_atomic": 0.10520173567093218,
"volume": 275.66085117370227,
"volume_molar": 5.724373957894643,
"formula_full": "Cr2 Cd1 H14 N4 O8",
"formula_reduced": "Cr2CdH14(NO2)4",
"formula_anonymous": "AB2C4D8E14",
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{
"id": "jvasp-9593",
"created_at": "2022-09-04T14:38:16.945873Z",
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"structure_string": "Cr4 Cd2 S8\n1.0\n6.302172 -0.000000 3.638561\n2.100724 5.941744 3.638561\n-0.000000 -0.000000 7.277121\nCr Cd S\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Cd\n0.874999 0.874999 0.875000 Cd\n0.734239 0.734239 0.734239 S\n0.265761 0.265761 0.702718 S\n0.265760 0.702717 0.265761 S\n0.702717 0.265761 0.265761 S\n0.734239 0.297282 0.734239 S\n0.297282 0.734239 0.734239 S\n0.265761 0.265761 0.265761 S\n0.734239 0.734239 0.297283 S\n",
"nsites": 14,
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],
"chemical_system": "Cd-Cr-S",
"density": 4.200589327979976,
"density_atomic": 0.05137646883030686,
"volume": 272.49829189781593,
"volume_molar": 11.721593361915822,
"formula_full": "Cr4 Cd2 S8",
"formula_reduced": "Cr2CdS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.37838065,
"spacegroup": 227
},
{
"id": "jvasp-12439",
"created_at": "2022-09-04T14:37:19.723740Z",
"updated_at": "2022-09-04T14:37:19.723769Z",
"structure_string": "Cr4 Cd2 Se8\n1.0\n6.630632 0.000000 3.828197\n2.210210 6.251420 3.828197\n0.000000 0.000000 7.656396\nCr Cd Se\n4 2 8\ndirect\n0.500000 -0.000000 0.500001 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.500001 Cr\n0.500000 0.500000 0.000000 Cr\n0.125000 0.125000 0.125000 Cd\n0.875000 0.875000 0.875001 Cd\n0.265167 0.265167 0.704501 Se\n0.734833 0.734833 0.734834 Se\n0.265167 0.265167 0.265167 Se\n0.734833 0.734833 0.295501 Se\n0.295500 0.734833 0.734834 Se\n0.734833 0.295500 0.734834 Se\n0.704500 0.265167 0.265168 Se\n0.265167 0.704500 0.265168 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cr",
"Cd",
"Se"
],
"chemical_system": "Cd-Cr-Se",
"density": 5.569692567310043,
"density_atomic": 0.044113350530923925,
"volume": 317.36424079113766,
"volume_molar": 13.651515215962606,
"formula_full": "Cr4 Cd2 Se8",
"formula_reduced": "Cr2CdSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.081538288095238,
"spacegroup": 227
},
{
"id": "jvasp-95046",
"created_at": "2022-09-04T14:35:53.406873Z",
"updated_at": "2022-09-04T14:35:53.406893Z",
"structure_string": "Cr4 Co2\n1.0\n-3.251341 -3.251341 0.000000\n-3.251341 -0.000000 -3.251341\n0.000000 -3.251341 -3.251341\nCr Co\n4 2\ndirect\n0.875000 0.375000 0.375000 Cr\n0.375000 0.875000 0.375000 Cr\n0.375000 0.375000 0.875000 Cr\n0.375000 0.375000 0.375000 Cr\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Co\n",
"nsites": 6,
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"elements": [
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"Co"
],
"chemical_system": "Co-Cr",
"density": 7.871369836908388,
"density_atomic": 0.08728380952814974,
"volume": 68.74127094630249,
"volume_molar": 6.899493494332201,
"formula_full": "Cr4 Co2",
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"spacegroup": 227
},
{
"id": "jvasp-12615",
"created_at": "2022-09-04T14:37:02.944472Z",
"updated_at": "2022-09-04T14:37:02.944496Z",
"structure_string": "Cr4 Co2 O8\n1.0\n4.967090 -0.000000 2.867751\n1.655697 4.683017 2.867751\n-0.000000 -0.000000 5.735501\nCr Co O\n4 2 8\ndirect\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875001 0.874999 Co\n0.742678 0.742678 0.742677 O\n0.257323 0.257323 0.728032 O\n0.257323 0.728033 0.257322 O\n0.728032 0.257323 0.257322 O\n0.742678 0.271968 0.742677 O\n0.271968 0.742678 0.742677 O\n0.257323 0.257323 0.257322 O\n0.742678 0.742678 0.271967 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Co-Cr-O",
"density": 5.648829632408413,
"density_atomic": 0.10493706480105687,
"volume": 133.41329897631175,
"volume_molar": 5.738811897795095,
"formula_full": "Cr4 Co2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-12373",
"created_at": "2022-09-04T14:38:13.413242Z",
"updated_at": "2022-09-04T14:38:13.413269Z",
"structure_string": "Cr4 Co2 S8\n1.0\n5.979248 -0.000000 3.452121\n1.993083 5.637290 3.452121\n-0.000000 -0.000000 6.904241\nCr Co S\n4 2 8\ndirect\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Cr\n0.125000 0.125000 0.125000 Co\n0.875000 0.875000 0.875000 Co\n0.732788 0.255737 0.255737 S\n0.267212 0.744263 0.744263 S\n0.744262 0.744263 0.744263 S\n0.255737 0.255737 0.732788 S\n0.744263 0.267212 0.744262 S\n0.255737 0.732788 0.255737 S\n0.744262 0.744263 0.267212 S\n0.255737 0.255737 0.255737 S\n",
"nsites": 14,
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"elements": [
"Cr",
"Co",
"S"
],
"chemical_system": "Co-Cr-S",
"density": 4.155428318448156,
"density_atomic": 0.06015824379620072,
"volume": 232.71955955742456,
"volume_molar": 10.0104996090001,
"formula_full": "Cr4 Co2 S8",
"formula_reduced": "Cr2CoS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-94925",
"created_at": "2022-09-04T14:36:20.588645Z",
"updated_at": "2022-09-04T14:36:20.588661Z",
"structure_string": "Cr2 Co1 Se4\n1.0\n0.000000 3.655406 -0.000000\n0.021751 -0.000000 6.310528\n5.518684 -1.827702 -3.059816\nCr Co Se\n2 1 4\ndirect\n0.740357 0.720449 0.480712 Cr\n0.259645 0.279551 0.519287 Cr\n0.000000 0.000000 0.000000 Co\n0.627764 0.970612 0.255526 Se\n0.372238 0.029387 0.744473 Se\n0.884678 0.554708 0.769355 Se\n0.115323 0.445291 0.230644 Se\n",
"nsites": 7,
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"elements": [
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"Co",
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],
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"density": 6.233124985287129,
"density_atomic": 0.054882264902062834,
"volume": 127.54575658441702,
"volume_molar": 10.972835707029374,
"formula_full": "Cr2 Co1 Se4",
"formula_reduced": "Cr2CoSe4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.945915595238096,
"spacegroup": 12
},
{
"id": "jvasp-35427",
"created_at": "2022-09-04T14:37:41.827541Z",
"updated_at": "2022-09-04T14:37:41.827567Z",
"structure_string": "Cr2 Co1 Te4\n1.0\n-0.000000 3.999758 0.000000\n0.009030 0.000000 6.860409\n5.777996 -1.999880 -3.373251\nCr Co Te\n2 1 4\ndirect\n0.254976 0.271459 0.509953 Cr\n0.745024 0.728542 0.490047 Cr\n0.000000 0.000000 0.000000 Co\n0.116072 0.449738 0.232143 Te\n0.883928 0.550262 0.767857 Te\n0.375134 0.035803 0.750267 Te\n0.624867 0.964198 0.249734 Te\n",
"nsites": 7,
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"volume": 158.6699047575315,
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"formula_full": "Cr2 Co1 Te4",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.676320966666667,
"spacegroup": 12
},
{
"id": "jvasp-95392",
"created_at": "2022-09-04T14:35:44.871664Z",
"updated_at": "2022-09-04T14:35:44.871693Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.112450 -0.009093 -2.944786\n-3.402174 4.820177 -0.010333\n-0.006418 0.009093 5.899904\nCr Cu O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n1.000000 0.500000 0.000000 Cr\n0.499999 0.499999 0.499999 Cr\n0.500000 -0.000000 0.499999 Cr\n0.750001 0.875001 0.125001 Cu\n0.250001 0.125001 0.874999 Cu\n0.472620 0.736276 0.708895 O\n0.027382 0.736276 0.263657 O\n0.027381 0.291105 0.263725 O\n0.527381 0.263656 0.736275 O\n0.972620 0.708895 0.736274 O\n0.972621 0.263726 0.736344 O\n0.472620 0.736344 0.263725 O\n0.527381 0.263726 0.291105 O\n",
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"density_atomic": 0.09641289818560059,
"volume": 145.20878703437754,
"volume_molar": 6.246198250784889,
"formula_full": "Cr4 Cu2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-112739",
"created_at": "2022-09-04T14:38:43.360506Z",
"updated_at": "2022-09-04T14:38:43.360534Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.098527 -0.101976 2.946243\n-1.600326 4.841956 2.946207\n-0.000244 -0.000291 5.892068\nCr Cu O\n4 2 8\ndirect\n0.625001 0.875001 0.749999 Cr\n0.125000 0.375000 0.250001 Cr\n0.625000 0.375000 0.249999 Cr\n0.625000 0.375000 0.750001 Cr\n0.250008 0.749993 0.500000 Cu\n-0.000008 0.000008 -0.000001 Cu\n0.388824 0.165868 0.222654 O\n0.388514 0.611486 0.777340 O\n0.861486 0.138514 0.722660 O\n0.861176 0.584133 0.277345 O\n0.834133 0.611176 0.777345 O\n0.388515 0.611486 0.222660 O\n0.861486 0.138514 0.277339 O\n0.415868 0.138824 0.722654 O\n",
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"volume": 144.50430225440962,
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"formula_full": "Cr4 Cu2 O8",
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{
"id": "jvasp-112747",
"created_at": "2022-09-04T14:38:42.130922Z",
"updated_at": "2022-09-04T14:38:42.130943Z",
"structure_string": "Cr4 Cu2 O8\n1.0\n5.096262 -0.175920 2.945436\n-1.524609 4.866474 2.944710\n0.001302 0.002531 5.892873\nCr Cu O\n4 2 8\ndirect\n0.624998 0.875001 0.750001 Cr\n0.124997 0.375001 0.250001 Cr\n0.624998 0.375001 0.250001 Cr\n0.624998 0.375001 0.750001 Cr\n0.000006 -0.000007 -0.000000 Cu\n0.250009 0.749990 0.500001 Cu\n0.388977 0.165849 0.222591 O\n0.388438 0.611569 0.777411 O\n0.861558 0.138432 0.722591 O\n0.861019 0.584152 0.277411 O\n0.834150 0.611022 0.777410 O\n0.388430 0.611561 0.222591 O\n0.861567 0.138440 0.277410 O\n0.415847 0.138980 0.722591 O\n",
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"volume": 144.49891237717782,
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"formula_full": "Cr4 Cu2 O8",
"formula_reduced": "Cr2CuO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.8075027500000007,
"spacegroup": 227
},
{
"id": "jvasp-23852",
"created_at": "2022-09-04T14:37:42.675458Z",
"updated_at": "2022-09-04T14:37:42.675477Z",
"structure_string": "Cr4 Cu2 S8\n1.0\n5.902734 0.000000 3.407945\n1.967578 5.565151 3.407945\n0.000000 0.000000 6.815890\nCr Cu S\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.875000 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.742774 0.742774 0.742774 S\n0.257225 0.257225 0.728325 S\n0.257226 0.728325 0.257225 S\n0.728324 0.257225 0.257225 S\n0.742774 0.271675 0.742774 S\n0.271675 0.742774 0.742774 S\n0.257225 0.257225 0.257225 S\n0.742774 0.742774 0.271674 S\n",
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"elements": [
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"density": 4.387548012061288,
"density_atomic": 0.06252810940132698,
"volume": 223.89930119497404,
"volume_molar": 9.63109362758407,
"formula_full": "Cr4 Cu2 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
}
]
}