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{
"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",
"nsites": 6,
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{
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"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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"Nd",
"Fe",
"S"
],
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"density": 5.058261216630759,
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"volume": 421.5023640969677,
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"formula_full": "Ba2 Nd4 Fe2 S10",
"formula_reduced": "BaNd2FeS5",
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"updated_at": "2021-11-28T01:37:45.499000Z",
"spacegroup": 140
},
{
"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",
"nsites": 18,
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"elements": [
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"Cr",
"N",
"O"
],
"chemical_system": "Cr-N-O-Ta",
"density": 8.038156745504136,
"density_atomic": 0.08577791121109232,
"volume": 209.8442331581553,
"volume_molar": 7.020619498625948,
"formula_full": "Ta4 Cr2 N2 O10",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
"energy": -181.01754985,
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"energy_uncorrected": -169.42754985,
"band_gap": 1.4420000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"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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"Mg"
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"chemical_system": "Li-Mg",
"density": 0.8141987790577803,
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"volume": 120.34949307276247,
"volume_molar": 12.07935979464701,
"formula_full": "Li5 Mg1",
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"energy": -11.28029596,
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"energy_uncorrected": -11.28029596,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.035000Z",
"spacegroup": 155
},
{
"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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"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.168302182397825,
"density_atomic": 0.08531481807894042,
"volume": 586.0646617535515,
"volume_molar": 7.0587277750833515,
"formula_full": "Ca2 Mn16 O32",
"formula_reduced": "CaMn8O16",
"formula_anonymous": "AB8C16",
"energy": -408.86539954,
"energy_per_atom": -8.1773079908,
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"updated_at": "2021-11-28T01:37:47.065000Z",
"spacegroup": 7
},
{
"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": [
"Li",
"Zn",
"Au"
],
"chemical_system": "Au-Li-Zn",
"density": 7.71557922264747,
"density_atomic": 0.06727678710554572,
"volume": 59.45587136503245,
"volume_molar": 8.951290659216967,
"formula_full": "Li2 Zn1 Au1",
"formula_reduced": "Li2ZnAu",
"formula_anonymous": "ABC2",
"energy": -9.93101956,
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"energy_above_hull": null,
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"energy_uncorrected": -9.93101956,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:47.187000Z",
"spacegroup": 225
},
{
"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",
"nsites": 28,
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"volume": 281.84352335638573,
"volume_molar": 6.061790606951795,
"formula_full": "Li4 V2 Fe3 Ni3 O16",
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"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",
"nsites": 7,
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],
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"density": 5.439163221277789,
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"volume": 245.8968106096718,
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"formula_full": "Zn1 In2 Te4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:37:44.021000Z",
"spacegroup": 82
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{
"id": "mp-14726",
"created_at": "2022-09-04T14:46:57.899518Z",
"structure_string": "Na8 Ti2 O8\n1.0\n5.806386 0.000000 0.000000\n2.142596 5.411642 0.000000\n2.791304 0.231542 8.321508\nNa Ti O\n8 2 8\ndirect\n0.741129 0.257759 0.488558 Na\n0.258871 0.742241 0.511442 Na\n0.443036 0.743720 0.100510 Na\n0.556964 0.256280 0.899490 Na\n0.980191 0.234647 0.064490 Na\n0.019809 0.765353 0.935510 Na\n0.889398 0.773552 0.316386 Na\n0.110602 0.226448 0.683614 Na\n0.657586 0.779823 0.741831 Ti\n0.342414 0.220177 0.258169 Ti\n0.862448 0.973685 0.694958 O\n0.137552 0.026315 0.305042 O\n0.666377 0.029700 0.136926 O\n0.333623 0.970300 0.863074 O\n0.205739 0.474739 0.124345 O\n0.794261 0.525261 0.875655 O\n0.350370 0.341751 0.436589 O\n0.649630 0.658249 0.563411 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.5887894375282703,
"density_atomic": 0.06883915134307461,
"volume": 261.4791096173333,
"volume_molar": 8.748133355083615,
"formula_full": "Na8 Ti2 O8",
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{
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{
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}