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{
"id": "mp-558295",
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"structure_string": "C4 S12 N20 Cl4\n1.0\n10.972686 0.000000 0.000000\n0.000000 5.011016 0.000000\n0.000000 3.826972 14.259928\nC S N Cl\n4 12 20 4\ndirect\n0.360591 0.944232 0.808794 C\n0.639409 0.055768 0.191206 C\n0.139409 0.944232 0.308794 C\n0.860591 0.055768 0.691206 C\n0.777601 0.717385 0.303531 S\n0.222399 0.282615 0.696469 S\n0.331769 0.104235 0.545212 S\n0.722399 0.717385 0.803531 S\n0.970214 0.701712 0.820922 S\n0.029786 0.298288 0.179078 S\n0.831769 0.895765 0.954788 S\n0.277601 0.282615 0.196469 S\n0.470214 0.298288 0.679078 S\n0.168231 0.104235 0.045212 S\n0.668231 0.895765 0.454788 S\n0.529786 0.701712 0.320922 S\n0.039688 0.155231 0.083033 N\n0.753843 0.978920 0.212245 N\n0.960312 0.844769 0.916967 N\n0.746157 0.978920 0.712245 N\n0.033040 0.025479 0.268831 N\n0.253843 0.021080 0.287755 N\n0.466960 0.025479 0.768831 N\n0.284898 0.131206 0.102385 N\n0.246157 0.021080 0.787755 N\n0.845051 0.523164 0.822924 N\n0.715102 0.868794 0.897615 N\n0.154949 0.476836 0.177076 N\n0.533040 0.974521 0.231169 N\n0.784898 0.868794 0.397615 N\n0.539688 0.844769 0.416967 N\n0.460312 0.155231 0.583033 N\n0.654949 0.523164 0.322924 N\n0.345051 0.476836 0.677076 N\n0.966960 0.974521 0.731169 N\n0.215102 0.131206 0.602385 N\n0.374259 0.684524 0.913431 Cl\n0.874259 0.315476 0.586569 Cl\n0.125741 0.684524 0.413431 Cl\n0.625741 0.315476 0.086569 Cl\n",
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"formula_full": "C4 S12 N20 Cl4",
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"updated_at": "2021-11-28T01:37:49.381000Z",
"spacegroup": 14
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{
"id": "mp-1208367",
"created_at": "2022-09-04T14:46:57.876117Z",
"structure_string": "Th6 Co8 Sn26\n1.0\n9.644490 0.000000 0.000000\n0.000000 9.644490 0.000000\n0.000000 0.000000 9.644490\nTh Co Sn\n6 8 26\ndirect\n0.250000 0.000000 0.500000 Th\n0.750000 0.000000 0.500000 Th\n0.500000 0.250000 0.000000 Th\n0.500000 0.750000 0.000000 Th\n0.000000 0.500000 0.250000 Th\n0.000000 0.500000 0.750000 Th\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.750000 0.750000 0.250000 Co\n0.750000 0.250000 0.750000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.156140 0.304039 Sn\n0.000000 0.843860 0.695961 Sn\n0.000000 0.843860 0.304039 Sn\n0.000000 0.156140 0.695961 Sn\n0.304039 0.000000 0.156140 Sn\n0.656140 0.500000 0.195961 Sn\n0.695961 0.000000 0.843860 Sn\n0.343860 0.500000 0.804039 Sn\n0.304039 0.000000 0.843860 Sn\n0.343860 0.500000 0.195961 Sn\n0.695961 0.000000 0.156140 Sn\n0.656140 0.500000 0.804039 Sn\n0.156140 0.304039 0.000000 Sn\n0.500000 0.804039 0.343860 Sn\n0.843860 0.695961 0.000000 Sn\n0.500000 0.195961 0.656140 Sn\n0.156140 0.695961 0.000000 Sn\n0.500000 0.195961 0.343860 Sn\n0.843860 0.304039 0.000000 Sn\n0.500000 0.804039 0.656140 Sn\n0.195961 0.656140 0.500000 Sn\n0.804039 0.343860 0.500000 Sn\n0.195961 0.343860 0.500000 Sn\n0.804039 0.656140 0.500000 Sn\n",
"nsites": 40,
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"elements": [
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"Co",
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],
"chemical_system": "Co-Sn-Th",
"density": 9.16283780854565,
"density_atomic": 0.04458843094978414,
"volume": 897.0936888326107,
"volume_molar": 13.506061172644054,
"formula_full": "Th6 Co8 Sn26",
"formula_reduced": "Th3Co4Sn13",
"formula_anonymous": "A3B4C13",
"energy": -218.04957535,
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"spacegroup": 223
},
{
"id": "mp-1072492",
"created_at": "2022-09-04T14:46:57.876971Z",
"structure_string": "Ca2 C4\n1.0\n-1.342414 3.252362 3.683459\n1.342414 -3.252362 3.683459\n1.342414 3.252362 -3.683459\nCa C\n2 4\ndirect\n0.706001 0.706001 0.000000 Ca\n0.293999 0.293999 0.000000 Ca\n0.232467 0.000000 0.232467 C\n0.767533 0.000000 0.767533 C\n0.887810 0.500000 0.387810 C\n0.112190 0.500000 0.612190 C\n",
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"density": 3.309267506579868,
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"volume": 64.3281678703729,
"volume_molar": 6.4565546958049165,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -39.6194923,
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"updated_at": "2021-11-28T01:37:48.408000Z",
"spacegroup": 71
},
{
"id": "mp-16533",
"created_at": "2022-09-04T14:46:57.878644Z",
"structure_string": "Ba2 Nd4 Fe2 S10\n1.0\n-3.948927 3.948927 6.757434\n3.948927 -3.948927 6.757434\n3.948927 3.948927 -6.757434\nBa Nd Fe S\n2 4 2 10\ndirect\n0.250000 0.250000 0.000000 Ba\n0.750000 0.750000 0.000000 Ba\n0.338092 0.161908 0.500000 Nd\n0.161908 0.661908 0.823816 Nd\n0.838092 0.338092 0.176184 Nd\n0.661908 0.838092 0.500000 Nd\n0.750000 0.250000 0.500000 Fe\n0.250000 0.750000 0.500000 Fe\n0.487662 0.987662 0.204579 S\n0.216916 0.716916 0.204579 S\n0.512338 0.012338 0.795421 S\n0.012338 0.216916 0.500000 S\n0.716916 0.512338 0.500000 S\n0.987662 0.783084 0.500000 S\n0.283084 0.487662 0.500000 S\n0.783084 0.283084 0.795421 S\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.000000 S\n",
"nsites": 18,
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"elements": [
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"density": 5.058261216630759,
"density_atomic": 0.04270438681539412,
"volume": 421.5023640969677,
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"formula_full": "Ba2 Nd4 Fe2 S10",
"formula_reduced": "BaNd2FeS5",
"formula_anonymous": "ABC2D5",
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},
{
"id": "mp-777569",
"created_at": "2022-09-04T14:46:57.886629Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.765920 -0.005233 -0.008788\n-0.005238 4.765833 0.008777\n-0.017116 0.017092 9.238787\nTa Cr N O\n4 2 2 10\ndirect\n0.988266 0.011739 0.343597 Ta\n0.992472 0.007538 0.672958 Ta\n0.495668 0.504331 0.166859 Ta\n0.479534 0.520463 0.830031 Ta\n0.502658 0.497370 0.499217 Cr\n0.003230 0.996779 0.999998 Cr\n0.198043 0.801956 0.833016 N\n0.803339 0.196661 0.497530 N\n0.196280 0.803721 0.497852 O\n0.204686 0.795265 0.165119 O\n0.805813 0.194186 0.168894 O\n0.805539 0.194464 0.831841 O\n0.307104 0.300121 0.327527 O\n0.699877 0.692897 0.327527 O\n0.306909 0.301253 0.668242 O\n0.698748 0.693093 0.668244 O\n0.313209 0.301372 0.000775 O\n0.698623 0.686793 0.000775 O\n",
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],
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"density": 8.038156745504136,
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"formula_full": "Ta4 Cr2 N2 O10",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
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"updated_at": "2021-11-28T01:37:49.838000Z",
"spacegroup": 8
},
{
"id": "mp-981935",
"created_at": "2022-09-04T14:46:57.888987Z",
"structure_string": "Li5 Mg1\n1.0\n5.225636 -2.636223 0.000000\n5.225636 2.636223 0.000000\n3.895718 0.000000 4.368104\nLi Mg\n5 1\ndirect\n0.167413 0.832587 0.500000 Li\n0.500000 0.167413 0.832587 Li\n0.832587 0.500000 0.167413 Li\n0.333253 0.333253 0.333253 Li\n0.666747 0.666747 0.666747 Li\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 6,
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"elements": [
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"density": 0.8141987790577803,
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"volume": 120.34949307276247,
"volume_molar": 12.07935979464701,
"formula_full": "Li5 Mg1",
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"spacegroup": 155
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{
"id": "mp-1003319",
"created_at": "2022-09-04T14:46:57.891096Z",
"structure_string": "Ca2 Mn16 O32\n1.0\n5.967125 0.000000 0.000000\n0.000000 9.798696 0.000000\n0.000000 9.741473 10.023332\nCa Mn O\n2 16 32\ndirect\n0.123852 0.083396 0.425021 Ca\n0.876148 0.083396 0.925021 Ca\n0.622966 0.476758 0.350447 Mn\n0.120908 0.493555 0.342983 Mn\n0.630611 0.822459 0.830514 Mn\n0.126843 0.822431 0.831378 Mn\n0.124176 0.187986 0.155372 Mn\n0.625484 0.187735 0.165254 Mn\n0.124774 0.523413 0.644843 Mn\n0.626554 0.528236 0.642738 Mn\n0.879092 0.493555 0.842983 Mn\n0.377034 0.476758 0.850447 Mn\n0.873157 0.822431 0.331378 Mn\n0.369389 0.822459 0.330514 Mn\n0.875824 0.187986 0.655372 Mn\n0.374516 0.187735 0.665254 Mn\n0.875226 0.523413 0.144843 Mn\n0.373446 0.528236 0.142738 Mn\n0.874618 0.383951 0.658495 O\n0.376233 0.391788 0.655227 O\n0.882977 0.292040 0.032738 O\n0.374014 0.287300 0.039478 O\n0.877438 0.720929 0.953396 O\n0.378321 0.722184 0.951886 O\n0.874242 0.625922 0.333950 O\n0.368289 0.622435 0.337073 O\n0.125382 0.383951 0.158495 O\n0.623767 0.391788 0.155227 O\n0.117023 0.292040 0.532738 O\n0.625986 0.287300 0.539478 O\n0.621679 0.722184 0.451886 O\n0.122562 0.720929 0.453396 O\n0.631711 0.622435 0.837073 O\n0.125758 0.625922 0.833950 O\n0.644718 0.356943 0.836679 O\n0.108366 0.353928 0.837787 O\n0.119194 0.950887 0.199851 O\n0.624782 0.954161 0.203455 O\n0.120959 0.655035 0.146013 O\n0.626870 0.644447 0.154847 O\n0.651584 0.054831 0.797786 O\n0.112028 0.061156 0.792899 O\n0.891634 0.353928 0.337787 O\n0.355282 0.356943 0.336679 O\n0.880806 0.950887 0.699851 O\n0.375218 0.954161 0.703455 O\n0.879041 0.655035 0.646013 O\n0.373130 0.644447 0.654847 O\n0.887972 0.061156 0.292899 O\n0.348416 0.054831 0.297786 O\n",
"nsites": 50,
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"volume": 586.0646617535515,
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"formula_full": "Ca2 Mn16 O32",
"formula_reduced": "CaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -408.86539954,
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"spacegroup": 7
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{
"id": "mp-865871",
"created_at": "2022-09-04T14:46:57.894389Z",
"structure_string": "Li2 Zn1 Au1\n1.0\n0.000000 3.097811 3.097811\n3.097811 0.000000 3.097811\n3.097811 3.097811 0.000000\nLi Zn Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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"density": 7.71557922264747,
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"volume": 59.45587136503245,
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"formula_full": "Li2 Zn1 Au1",
"formula_reduced": "Li2ZnAu",
"formula_anonymous": "ABC2",
"energy": -9.93101956,
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"spacegroup": 225
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{
"id": "mp-758749",
"created_at": "2022-09-04T14:46:57.896656Z",
"structure_string": "Li4 V2 Fe3 Ni3 O16\n1.0\n2.927987 5.074739 0.000000\n-2.927987 5.074739 0.000000\n0.000000 0.411407 9.484080\nLi V Fe Ni O\n4 2 3 3 16\ndirect\n0.670769 0.670769 0.898046 Li\n0.996600 0.996600 0.990088 Li\n0.002730 0.002730 0.493754 Li\n0.333666 0.333666 0.404245 Li\n0.674969 0.674969 0.492601 V\n0.350075 0.350075 0.989694 V\n0.834485 0.344330 0.216550 Fe\n0.344330 0.834485 0.216550 Fe\n0.170123 0.170123 0.718910 Fe\n0.828946 0.828946 0.214465 Ni\n0.656507 0.174106 0.712904 Ni\n0.174106 0.656507 0.712904 Ni\n0.821767 0.338778 0.595285 O\n0.515651 0.515651 0.340472 O\n0.667229 0.667229 0.104502 O\n0.998590 0.998590 0.303492 O\n0.988782 0.988782 0.799766 O\n0.338778 0.821767 0.595285 O\n0.957085 0.509358 0.356741 O\n0.509358 0.957085 0.356741 O\n0.169959 0.169959 0.087813 O\n0.820196 0.820196 0.584818 O\n0.485530 0.042345 0.840471 O\n0.042345 0.485530 0.840471 O\n0.340819 0.340819 0.610385 O\n0.650372 0.175676 0.088819 O\n0.482116 0.482116 0.853189 O\n0.175676 0.650372 0.088819 O\n",
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"volume_molar": 6.061790606951795,
"formula_full": "Li4 V2 Fe3 Ni3 O16",
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"updated_at": "2021-11-28T01:37:43.883000Z",
"spacegroup": 8
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{
"id": "mp-20832",
"created_at": "2022-09-04T14:46:57.897445Z",
"structure_string": "Zn1 In2 Te4\n1.0\n-3.119131 3.119131 6.318670\n3.119131 -3.119131 6.318670\n3.119131 3.119131 -6.318670\nZn In Te\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 In\n0.250000 0.750000 0.500000 In\n0.654638 0.133165 0.051408 Te\n0.396770 0.345362 0.478527 Te\n0.866835 0.918243 0.521473 Te\n0.081757 0.603230 0.948592 Te\n",
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