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{
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{
"id": "mp-554767",
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"structure_string": "Mg8 V8 O28\n1.0\n8.531706 0.000000 0.000000\n0.000000 6.719652 0.000000\n0.000000 1.807516 9.445666\nMg V O\n8 8 28\ndirect\n0.889184 0.692099 0.181363 Mg\n0.389184 0.307901 0.318637 Mg\n0.878937 0.853055 0.463826 Mg\n0.110816 0.307901 0.818637 Mg\n0.610816 0.692099 0.681363 Mg\n0.121063 0.146945 0.536174 Mg\n0.621063 0.853055 0.963826 Mg\n0.378937 0.146945 0.036174 Mg\n0.242064 0.640533 0.530987 V\n0.742064 0.359467 0.969013 V\n0.479347 0.192279 0.685631 V\n0.257936 0.640533 0.030987 V\n0.979347 0.807721 0.814369 V\n0.520653 0.807721 0.314369 V\n0.757936 0.359467 0.469013 V\n0.020653 0.192279 0.185631 V\n0.620851 0.148683 0.002583 O\n0.141905 0.250546 0.316047 O\n0.625829 0.323690 0.347770 O\n0.923191 0.968857 0.247429 O\n0.858095 0.749454 0.683953 O\n0.132242 0.172777 0.039371 O\n0.879149 0.148683 0.502583 O\n0.576809 0.968857 0.747429 O\n0.631219 0.571749 0.898528 O\n0.129976 0.609680 0.876467 O\n0.120851 0.851317 0.497417 O\n0.641905 0.749454 0.183953 O\n0.367758 0.172777 0.539371 O\n0.870024 0.390320 0.123533 O\n0.632242 0.827223 0.460629 O\n0.379149 0.851317 0.997417 O\n0.076809 0.031143 0.752571 O\n0.370024 0.609680 0.376467 O\n0.868781 0.571749 0.398528 O\n0.125829 0.676310 0.152230 O\n0.423191 0.031143 0.252571 O\n0.374171 0.676310 0.652230 O\n0.629976 0.390320 0.623533 O\n0.131219 0.428251 0.601472 O\n0.358095 0.250546 0.816047 O\n0.867758 0.827223 0.960629 O\n0.368781 0.428251 0.101472 O\n0.874171 0.323690 0.847770 O\n",
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"formula_full": "Mg8 V8 O28",
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},
{
"id": "mp-862536",
"created_at": "2022-09-04T14:40:54.241379Z",
"structure_string": "La2 Cu1 Ir1\n1.0\n0.000000 3.620966 3.620966\n3.620966 0.000000 3.620966\n3.620966 3.620966 0.000000\nLa Cu Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ir\n",
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"elements": [
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],
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"density": 9.33126173709806,
"density_atomic": 0.042126623851701704,
"volume": 94.95182937235118,
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"formula_full": "La2 Cu1 Ir1",
"formula_reduced": "La2CuIr",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:35:23.766000Z",
"spacegroup": 225
},
{
"id": "mp-1191639",
"created_at": "2022-09-04T14:40:54.132410Z",
"structure_string": "Y6 Al2 Co2 S14\n1.0\n4.790569 -8.297508 0.000000\n4.790569 8.297508 0.000000\n0.000000 0.000000 6.147253\nY Al Co S\n6 2 2 14\ndirect\n0.777072 0.151120 0.224912 Y\n0.374048 0.222928 0.224912 Y\n0.848880 0.625952 0.224912 Y\n0.222928 0.848880 0.724912 Y\n0.625952 0.777072 0.724912 Y\n0.151120 0.374048 0.724912 Y\n0.666667 0.333333 0.649380 Al\n0.333333 0.666667 0.149380 Al\n0.000000 0.000000 0.068162 Co\n0.000000 0.000000 0.568162 Co\n0.871592 0.094005 0.823106 S\n0.222412 0.128408 0.823106 S\n0.905995 0.777588 0.823106 S\n0.128408 0.905995 0.323106 S\n0.777588 0.871592 0.323106 S\n0.094005 0.222412 0.323106 S\n0.910468 0.428237 0.495804 S\n0.517769 0.089532 0.495804 S\n0.571763 0.482231 0.495804 S\n0.089532 0.571763 0.995804 S\n0.482231 0.910468 0.995804 S\n0.428237 0.517769 0.995804 S\n0.666667 0.333333 0.014101 S\n0.333333 0.666667 0.514101 S\n",
"nsites": 24,
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"elements": [
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"S"
],
"chemical_system": "Al-Co-S-Y",
"density": 3.921703310468951,
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"formula_full": "Y6 Al2 Co2 S14",
"formula_reduced": "Y3AlCoS7",
"formula_anonymous": "ABC3D7",
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"updated_at": "2021-11-28T01:34:57.165000Z",
"spacegroup": 173
},
{
"id": "mp-1113825",
"created_at": "2022-09-04T14:40:54.134122Z",
"structure_string": "Rb3 Ru1 F6\n1.0\n0.000000 4.663965 4.663965\n4.663965 0.000000 4.663965\n4.663965 4.663965 0.000000\nRb Ru F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ru\n0.782797 0.217203 0.217203 F\n0.217203 0.217203 0.782797 F\n0.217203 0.782797 0.782797 F\n0.217203 0.782797 0.217203 F\n0.782797 0.217203 0.782797 F\n0.782797 0.782797 0.217203 F\n",
"nsites": 10,
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"elements": [
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"Ru",
"F"
],
"chemical_system": "F-Rb-Ru",
"density": 3.8583500249530163,
"density_atomic": 0.049283796578650126,
"volume": 202.90644581412033,
"volume_molar": 12.219311778039454,
"formula_full": "Rb3 Ru1 F6",
"formula_reduced": "Rb3RuF6",
"formula_anonymous": "AB3C6",
"energy": -49.48383749999999,
"energy_per_atom": -4.94838375,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:01.128000Z",
"spacegroup": 225
},
{
"id": "mp-13498",
"created_at": "2022-09-04T14:40:54.134962Z",
"structure_string": "Tb2 Mg1\n1.0\n-1.830008 1.830008 6.519338\n1.830008 -1.830008 6.519338\n1.830008 1.830008 -6.519338\nTb Mg\n2 1\ndirect\n0.659808 0.659808 0.000000 Tb\n0.340192 0.340192 0.000000 Tb\n0.000000 0.000000 0.000000 Mg\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "Mg-Tb",
"density": 6.505840488616375,
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"volume": 87.33120765933553,
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"formula_full": "Tb2 Mg1",
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"formula_anonymous": "AB2",
"energy": -10.99066403,
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"updated_at": "2021-11-28T01:35:00.682000Z",
"spacegroup": 139
},
{
"id": "mp-21263",
"created_at": "2022-09-04T14:40:54.136784Z",
"structure_string": "Pu1 Sb1\n1.0\n3.769782 0.000000 0.000000\n0.000000 3.769782 0.000000\n0.000000 0.000000 3.769782\nPu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
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"elements": [
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"density": 11.33695954484827,
"density_atomic": 0.03733200251153512,
"volume": 53.573338300886086,
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"formula_full": "Pu1 Sb1",
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:57.274000Z",
"spacegroup": 221
},
{
"id": "mp-1207573",
"created_at": "2022-09-04T14:40:54.151629Z",
"structure_string": "Yb2 Cr2 Te2 O12\n1.0\n-2.699225 -4.675196 0.000000\n-2.699225 4.675196 0.000000\n0.000000 0.000000 -8.434487\nYb Cr Te O\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Yb\n0.666667 0.333333 0.250000 Yb\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.666667 0.333333 0.750000 Te\n0.333333 0.666667 0.250000 Te\n0.952730 0.301820 0.878416 O\n0.047270 0.698180 0.121584 O\n0.349091 0.047270 0.878416 O\n0.349091 0.301820 0.621584 O\n0.650909 0.952730 0.121584 O\n0.650909 0.698180 0.378416 O\n0.698180 0.650909 0.878416 O\n0.698180 0.047270 0.621584 O\n0.301820 0.349091 0.121584 O\n0.301820 0.952730 0.378416 O\n0.952730 0.650909 0.621584 O\n0.047270 0.349091 0.378416 O\n",
"nsites": 18,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Cr-O-Te-Yb",
"density": 6.999100758631098,
"density_atomic": 0.08455609653517908,
"volume": 212.87643041221992,
"volume_molar": 7.122065713492962,
"formula_full": "Yb2 Cr2 Te2 O12",
"formula_reduced": "YbCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -124.84323476,
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"updated_at": "2021-11-28T01:35:01.369000Z",
"spacegroup": 163
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{
"id": "mp-754430",
"created_at": "2022-09-04T14:40:54.152883Z",
"structure_string": "Mn7 O12\n1.0\n6.384474 -0.009373 0.001647\n-2.136992 6.017191 -0.001917\n-2.122394 -3.005095 5.218070\nMn O\n7 12\ndirect\n0.999974 0.499991 0.500005 Mn\n0.000002 0.500048 0.000023 Mn\n0.999998 0.999974 0.499956 Mn\n0.499994 0.500013 0.500030 Mn\n0.500025 0.000029 0.500040 Mn\n0.500021 0.499998 0.999988 Mn\n0.499969 0.999960 0.999993 Mn\n0.189510 0.873463 0.684032 O\n0.126556 0.315844 0.810722 O\n0.189445 0.505462 0.316004 O\n0.316151 0.810543 0.126702 O\n0.494859 0.684120 0.810700 O\n0.316118 0.189350 0.505507 O\n0.683890 0.810642 0.494483 O\n0.505143 0.315877 0.189293 O\n0.683864 0.189461 0.873310 O\n0.810545 0.494536 0.683987 O\n0.873443 0.684154 0.189267 O\n0.810494 0.126535 0.315960 O\n",
"nsites": 19,
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"volume": 200.35078003306492,
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"formula_full": "Mn7 O12",
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{
"id": "mp-1073864",
"created_at": "2022-09-04T14:40:54.155506Z",
"structure_string": "Mg12 Si12\n1.0\n-5.331273 0.000000 0.000000\n1.453657 6.056797 0.000000\n-0.360328 -2.670358 -14.029935\nMg Si\n12 12\ndirect\n0.126930 0.601390 0.263842 Mg\n0.366310 0.693274 0.580262 Mg\n0.711109 0.668856 0.943892 Mg\n0.069706 0.098846 0.269227 Mg\n0.348827 0.216303 0.619008 Mg\n0.765593 0.171914 0.922639 Mg\n0.633690 0.306726 0.419738 Mg\n0.930294 0.901154 0.730773 Mg\n0.234407 0.828086 0.077361 Mg\n0.651173 0.783697 0.380992 Mg\n0.873070 0.398610 0.736158 Mg\n0.288891 0.331144 0.056108 Mg\n0.544213 0.995884 0.236077 Si\n0.818044 0.107197 0.566180 Si\n0.193377 0.968257 0.904254 Si\n0.550542 0.402098 0.237809 Si\n0.874685 0.710866 0.542756 Si\n0.185083 0.545197 0.900694 Si\n0.125315 0.289134 0.457244 Si\n0.455787 0.004116 0.763923 Si\n0.814917 0.454803 0.099306 Si\n0.181956 0.892803 0.433820 Si\n0.449458 0.597902 0.762191 Si\n0.806623 0.031743 0.095746 Si\n",
"nsites": 24,
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"formula_full": "Mg12 Si12",
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{
"id": "mp-977359",
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"structure_string": "Ca1 Sn1 Au2\n1.0\n0.000000 3.550626 3.550626\n3.550626 0.000000 3.550626\n3.550626 3.550626 0.000000\nCa Sn Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
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"volume": 89.52509333744942,
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"formula_full": "Ca1 Sn1 Au2",
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{
"id": "mp-865077",
"created_at": "2022-09-04T14:40:54.157772Z",
"structure_string": "Na1 Cd3\n1.0\n0.000000 3.616568 3.616568\n3.616568 0.000000 3.616568\n3.616568 3.616568 0.000000\nNa Cd\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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{
"id": "mp-865288",
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"band_gap": 0.0,
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"total_magnetization": 1.71e-05,
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"updated_at": "2021-11-28T01:34:57.396000Z",
"spacegroup": 225
}
]
}