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{
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{
"id": "mp-15868",
"created_at": "2022-09-04T14:42:12.450498Z",
"structure_string": "Co4 Sn1 Sb12\n1.0\n-4.598845 4.598845 4.598845\n4.598845 -4.598845 4.598845\n4.598845 4.598845 -4.598845\nCo Sn Sb\n4 1 12\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Sn\n0.840302 0.171830 0.331527 Sb\n0.668473 0.159698 0.828170 Sb\n0.508775 0.668473 0.840302 Sb\n0.668473 0.840302 0.508775 Sb\n0.491225 0.331527 0.159698 Sb\n0.331527 0.840302 0.171830 Sb\n0.171830 0.331527 0.840302 Sb\n0.828170 0.668473 0.159698 Sb\n0.331527 0.159698 0.491225 Sb\n0.840302 0.508775 0.668473 Sb\n0.159698 0.491225 0.331527 Sb\n0.159698 0.828170 0.668473 Sb\n",
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"formula_full": "Co4 Sn1 Sb12",
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{
"id": "mp-28117",
"created_at": "2022-09-04T14:42:12.494758Z",
"structure_string": "V2 Cl6\n1.0\n6.780937 -3.046192 0.000000\n6.780937 3.046192 0.000000\n5.412501 0.000000 5.095609\nV Cl\n2 6\ndirect\n0.333334 0.333334 0.333334 V\n0.666666 0.666666 0.666666 V\n0.710582 0.069181 0.427845 Cl\n0.069181 0.427845 0.710582 Cl\n0.572155 0.289418 0.930819 Cl\n0.930819 0.572155 0.289418 Cl\n0.289418 0.930819 0.572155 Cl\n0.427845 0.710582 0.069181 Cl\n",
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"elements": [
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"formula_full": "V2 Cl6",
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"spacegroup": 148
},
{
"id": "mp-775994",
"created_at": "2022-09-04T14:42:12.497108Z",
"structure_string": "Ti3 Cr1 Cu2 P6 O24\n1.0\n8.613802 -0.019870 -0.014025\n4.320816 7.451747 -0.014025\n4.320816 2.482623 7.026045\nTi Cr Cu P O\n3 1 2 6 24\ndirect\n0.142445 0.142445 0.142445 Ti\n0.356903 0.356903 0.356903 Ti\n0.643523 0.643523 0.643523 Ti\n0.858261 0.858261 0.858261 Cr\n0.998957 0.998957 0.998957 Cu\n0.499737 0.499737 0.499737 Cu\n0.248584 0.542675 0.958118 P\n0.542675 0.958118 0.248584 P\n0.958118 0.248584 0.542675 P\n0.040856 0.750796 0.460737 P\n0.460737 0.040856 0.750796 P\n0.750796 0.460737 0.040856 P\n0.122503 0.306613 0.498714 O\n0.306613 0.498714 0.122503 O\n0.057296 0.915610 0.266354 O\n0.498714 0.122503 0.306613 O\n0.008348 0.803162 0.620622 O\n0.232923 0.583625 0.438551 O\n0.266354 0.057296 0.915610 O\n0.438551 0.232923 0.583625 O\n0.194354 0.376264 0.999844 O\n0.583625 0.438551 0.232923 O\n0.084595 0.733913 0.944567 O\n0.376264 0.999844 0.194354 O\n0.620622 0.008348 0.803162 O\n0.915610 0.266354 0.057296 O\n0.416534 0.556101 0.767167 O\n0.803162 0.620622 0.008348 O\n0.556101 0.767167 0.416534 O\n0.733913 0.944567 0.084595 O\n0.767167 0.416534 0.556101 O\n0.999844 0.194354 0.376264 O\n0.499952 0.875851 0.694950 O\n0.944567 0.084595 0.733913 O\n0.694950 0.499952 0.875851 O\n0.875851 0.694950 0.499952 O\n",
"nsites": 36,
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"elements": [
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"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-O-P-Ti",
"density": 3.277498561612761,
"density_atomic": 0.07961213737495228,
"volume": 452.19235642989264,
"volume_molar": 7.56435005838029,
"formula_full": "Ti3 Cr1 Cu2 P6 O24",
"formula_reduced": "Ti3CrCu2(PO4)6",
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"energy": -290.18085022,
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"spacegroup": 146
},
{
"id": "mp-1199723",
"created_at": "2022-09-04T14:42:12.526682Z",
"structure_string": "Ce4 In21 Pd10\n1.0\n2.215261 11.836095 0.000000\n-2.215261 11.836095 0.000000\n0.000000 10.001703 14.471557\nCe In Pd\n4 21 10\ndirect\n0.229256 0.229256 0.674945 Ce\n0.770744 0.770744 0.325055 Ce\n0.877561 0.877561 0.833479 Ce\n0.122439 0.122439 0.166521 Ce\n0.500000 0.500000 0.000000 In\n0.116174 0.116174 0.947495 In\n0.883826 0.883826 0.052505 In\n0.457625 0.457625 0.867719 In\n0.542375 0.542375 0.132281 In\n0.065089 0.065089 0.701904 In\n0.934911 0.934911 0.298096 In\n0.368616 0.368616 0.700990 In\n0.631384 0.631384 0.299010 In\n0.989585 0.989585 0.591605 In\n0.010415 0.010415 0.408395 In\n0.748936 0.748936 0.792701 In\n0.251064 0.251064 0.207299 In\n0.616117 0.616117 0.795133 In\n0.383883 0.383883 0.204867 In\n0.602426 0.602426 0.503937 In\n0.397574 0.397574 0.496063 In\n0.202362 0.202362 0.493357 In\n0.797638 0.797638 0.506643 In\n0.700994 0.700994 0.001118 In\n0.299006 0.299006 0.998882 In\n0.249225 0.249225 0.885875 Pd\n0.750775 0.750775 0.114125 Pd\n0.024263 0.024263 0.889107 Pd\n0.975737 0.975737 0.110893 Pd\n0.654028 0.654028 0.613084 Pd\n0.345972 0.345972 0.386916 Pd\n0.863595 0.863595 0.606738 Pd\n0.136405 0.136405 0.393262 Pd\n0.494824 0.494824 0.686899 Pd\n0.505176 0.505176 0.313101 Pd\n",
"nsites": 35,
"nelements": 3,
"elements": [
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"In",
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],
"chemical_system": "Ce-In-Pd",
"density": 8.830893634683157,
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"volume": 758.8895965527644,
"volume_molar": 13.057542776401021,
"formula_full": "Ce4 In21 Pd10",
"formula_reduced": "Ce4In21Pd10",
"formula_anonymous": "A4B10C21",
"energy": -150.7388811,
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"updated_at": "2021-11-28T01:35:41.156000Z",
"spacegroup": 12
},
{
"id": "mp-867285",
"created_at": "2022-09-04T14:42:12.550519Z",
"structure_string": "Li1 Tb2 Ir1\n1.0\n0.000000 3.498613 3.498613\n3.498613 0.000000 3.498613\n3.498613 3.498613 0.000000\nLi Tb Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.02372714959681,
"density_atomic": 0.04670273119625738,
"volume": 85.64809589381248,
"volume_molar": 12.89462223246292,
"formula_full": "Li1 Tb2 Ir1",
"formula_reduced": "LiTb2Ir",
"formula_anonymous": "ABC2",
"energy": -22.24469039,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:36.509000Z",
"spacegroup": 225
},
{
"id": "mp-1224303",
"created_at": "2022-09-04T14:42:12.565275Z",
"structure_string": "Hf1 Al2 Zn1\n1.0\n4.076686 0.000000 0.000000\n0.000000 4.076686 0.000000\n0.000000 0.000000 4.026278\nHf Al Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Hf\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
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"density": 7.3917288848484715,
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"volume": 66.9141987422019,
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"formula_full": "Hf1 Al2 Zn1",
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"energy": -20.23712087,
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"updated_at": "2021-11-28T01:35:37.109000Z",
"spacegroup": 123
},
{
"id": "mp-1174854",
"created_at": "2022-09-04T14:42:12.442272Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.901658 0.000000 0.000000\n-1.156508 7.681789 0.000000\n-0.153157 -3.428684 9.638845\nLi Mn Co O\n7 2 3 12\ndirect\n0.008301 0.009093 0.762715 Li\n0.670088 0.332914 0.416253 Li\n0.356281 0.679381 0.080750 Li\n0.643719 0.320619 0.919250 Li\n0.329912 0.667086 0.583747 Li\n0.991699 0.990907 0.237285 Li\n0.500000 0.000000 0.000000 Li\n0.844986 0.677915 0.842556 Mn\n0.155014 0.322085 0.157444 Mn\n0.500000 0.000000 0.500000 Co\n0.179154 0.334356 0.666765 Co\n0.820846 0.665644 0.333235 Co\n0.398681 0.813665 0.795545 O\n0.097336 0.158877 0.463592 O\n0.718598 0.481781 0.133036 O\n0.090980 0.183792 0.974012 O\n0.771510 0.496471 0.636264 O\n0.424695 0.824502 0.295442 O\n0.575305 0.175498 0.704558 O\n0.228490 0.503529 0.363736 O\n0.909020 0.816208 0.025988 O\n0.281402 0.518219 0.866964 O\n0.902664 0.841123 0.536408 O\n0.601319 0.186335 0.204455 O\n",
"nsites": 24,
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-757264",
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"structure_string": "Li8 V8 P8 O32\n1.0\n6.003153 0.000000 0.000000\n0.000000 7.647059 0.000000\n0.000000 0.000000 14.008936\nLi V P O\n8 8 8 32\ndirect\n0.158212 0.190115 0.224770 Li\n0.658212 0.190115 0.275230 Li\n0.658212 0.309885 0.775230 Li\n0.158212 0.309885 0.724770 Li\n0.341788 0.690115 0.224770 Li\n0.841788 0.690115 0.275230 Li\n0.341788 0.809885 0.724770 Li\n0.841788 0.809885 0.775230 Li\n0.392943 0.185719 0.532053 V\n0.892943 0.185719 0.967947 V\n0.392943 0.314281 0.032053 V\n0.892943 0.314281 0.467947 V\n0.107057 0.685719 0.532053 V\n0.607057 0.685719 0.967947 V\n0.107057 0.814281 0.032053 V\n0.607057 0.814281 0.467947 V\n0.897053 0.051682 0.630381 P\n0.397053 0.051682 0.869619 P\n0.897053 0.448318 0.130381 P\n0.397053 0.448318 0.369619 P\n0.602947 0.551682 0.630381 P\n0.102947 0.551682 0.869619 P\n0.602947 0.948318 0.130381 P\n0.102947 0.948318 0.369619 P\n0.799180 0.958286 0.054969 O\n0.299180 0.958286 0.445031 O\n0.321239 0.103120 0.770011 O\n0.821239 0.103120 0.729989 O\n0.483723 0.126695 0.135715 O\n0.983723 0.126695 0.364285 O\n0.060376 0.198549 0.590991 O\n0.560376 0.198549 0.909009 O\n0.060376 0.301451 0.090991 O\n0.560376 0.301451 0.409009 O\n0.483723 0.373305 0.635715 O\n0.983723 0.373305 0.864285 O\n0.821239 0.396880 0.229989 O\n0.321239 0.396880 0.270011 O\n0.799180 0.541714 0.554969 O\n0.299180 0.541714 0.945031 O\n0.200820 0.458286 0.445031 O\n0.700820 0.458286 0.054969 O\n0.678761 0.603120 0.729989 O\n0.178761 0.603120 0.770011 O\n0.016277 0.626695 0.135715 O\n0.516277 0.626695 0.364285 O\n0.439624 0.698549 0.590991 O\n0.939624 0.698549 0.909009 O\n0.439624 0.801451 0.090991 O\n0.939624 0.801451 0.409009 O\n0.016277 0.873305 0.635715 O\n0.516277 0.873305 0.864285 O\n0.678761 0.896880 0.229989 O\n0.178761 0.896880 0.270011 O\n0.700820 0.041714 0.554969 O\n0.200820 0.041714 0.945031 O\n",
"nsites": 56,
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"volume": 643.1007326511999,
"volume_molar": 6.915791312294025,
"formula_full": "Li8 V8 P8 O32",
"formula_reduced": "LiVPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 61
},
{
"id": "mp-772041",
"created_at": "2022-09-04T14:42:12.491775Z",
"structure_string": "Li4 Mn6 P6 O24\n1.0\n4.468822 7.356396 0.000000\n-4.468822 7.356396 0.000000\n0.000000 4.413703 7.303939\nLi Mn P O\n4 6 6 24\ndirect\n0.355712 0.644288 0.500000 Li\n0.658770 0.341230 0.000000 Li\n0.246089 0.152090 0.600857 Li\n0.847910 0.753911 0.399143 Li\n0.497988 0.009751 0.241684 Mn\n0.149654 0.644357 0.896492 Mn\n0.652965 0.156349 0.406496 Mn\n0.990249 0.502012 0.758316 Mn\n0.355643 0.850346 0.103508 Mn\n0.843651 0.347035 0.593504 Mn\n0.749367 0.560153 0.183135 P\n0.439847 0.250633 0.816865 P\n0.059561 0.940439 0.500000 P\n0.962655 0.037345 0.000000 P\n0.544100 0.749198 0.693685 P\n0.250802 0.455900 0.306315 P\n0.597635 0.307149 0.789024 O\n0.028405 0.094008 0.565734 O\n0.803578 0.536976 0.343399 O\n0.581748 0.747674 0.176518 O\n0.692851 0.402365 0.210976 O\n0.900852 0.582558 0.997316 O\n0.417442 0.099148 0.002684 O\n0.252326 0.418252 0.823482 O\n0.113495 0.992675 0.077466 O\n0.082732 0.745155 0.647470 O\n0.768377 0.056551 0.147294 O\n0.489780 0.813150 0.856118 O\n0.463024 0.196422 0.656601 O\n0.254845 0.917268 0.352530 O\n0.943449 0.231623 0.852706 O\n0.905991 0.971595 0.434266 O\n0.739403 0.596532 0.682637 O\n0.570975 0.902792 0.503608 O\n0.097208 0.429025 0.496392 O\n0.316666 0.600388 0.293328 O\n0.403468 0.260597 0.317363 O\n0.186850 0.510220 0.143882 O\n0.007325 0.886505 0.922534 O\n0.399612 0.683334 0.706672 O\n",
"nsites": 40,
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"formula_full": "Li4 Mn6 P6 O24",
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{
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