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{
"id": "mp-1176505",
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"structure_string": "Lu4 H4 O8\n1.0\n5.383009 0.000000 0.000000\n0.000000 5.833498 0.000000\n0.000000 1.871397 5.531567\nLu H O\n4 4 8\ndirect\n0.484688 0.234144 0.253671 Lu\n0.015312 0.234144 0.753671 Lu\n0.984688 0.765856 0.246329 Lu\n0.515312 0.765856 0.746329 Lu\n0.971776 0.277578 0.267797 H\n0.471776 0.722422 0.232203 H\n0.528224 0.277578 0.767797 H\n0.028224 0.722422 0.732203 H\n0.137787 0.132596 0.126962 O\n0.362213 0.132596 0.626962 O\n0.864832 0.366437 0.358589 O\n0.364832 0.633563 0.141411 O\n0.635168 0.366437 0.858589 O\n0.135168 0.633563 0.641411 O\n0.637787 0.867404 0.373038 O\n0.862213 0.867404 0.873038 O\n",
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{
"id": "mp-1063670",
"created_at": "2022-09-04T14:41:23.460842Z",
"structure_string": "Pb2 Se2\n1.0\n2.167169 -6.130736 0.000000\n2.167169 6.130736 0.000000\n0.000000 0.000000 4.497131\nPb Se\n2 2\ndirect\n0.629809 0.370191 0.750000 Pb\n0.370191 0.629809 0.250000 Pb\n0.863133 0.136867 0.750000 Se\n0.136867 0.863133 0.250000 Se\n",
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},
{
"id": "mp-1190100",
"created_at": "2022-09-04T14:44:01.352514Z",
"structure_string": "Tl4 Hg6 Te8\n1.0\n5.838363 3.748187 -3.106407\n-5.838363 3.748187 3.106407\n5.809100 -3.748187 11.421006\nTl Hg Te\n4 6 8\ndirect\n0.926922 0.700129 0.453467 Tl\n0.246663 0.973456 0.046533 Tl\n0.073078 0.299871 0.546533 Tl\n0.753337 0.026544 0.953467 Tl\n0.861847 0.611847 0.750000 Hg\n0.138153 0.388153 0.250000 Hg\n0.451190 0.970651 0.651605 Hg\n0.319046 0.299585 0.848395 Hg\n0.548810 0.029349 0.348395 Hg\n0.680954 0.700415 0.151605 Hg\n0.279635 0.677559 0.766416 Te\n0.911142 0.013218 0.733584 Te\n0.720365 0.322441 0.233584 Te\n0.088858 0.986782 0.266416 Te\n0.739061 0.466096 0.934528 Te\n0.531568 0.304533 0.565472 Te\n0.260939 0.533904 0.065472 Te\n0.468432 0.695467 0.434528 Te\n",
"nsites": 18,
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"elements": [
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"volume": 635.1333438480585,
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"formula_full": "Tl4 Hg6 Te8",
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{
"id": "mp-1191434",
"created_at": "2022-09-04T14:40:26.767049Z",
"structure_string": "Er4 Fe4 B16\n1.0\n3.354972 0.000000 0.000000\n0.000000 5.857619 0.000000\n0.000000 0.000000 11.319071\nEr Fe B\n4 4 16\ndirect\n0.000000 0.627437 0.349675 Er\n0.000000 0.372563 0.650325 Er\n0.000000 0.127437 0.150325 Er\n0.000000 0.872563 0.849675 Er\n0.000000 0.634421 0.088883 Fe\n0.000000 0.365579 0.911117 Fe\n0.000000 0.134421 0.411117 Fe\n0.000000 0.865579 0.588883 Fe\n0.500000 0.783620 0.183832 B\n0.500000 0.216380 0.816168 B\n0.500000 0.283620 0.316168 B\n0.500000 0.716380 0.683832 B\n0.500000 0.861685 0.031709 B\n0.500000 0.138315 0.968291 B\n0.500000 0.361685 0.468291 B\n0.500000 0.638315 0.531709 B\n0.500000 0.889297 0.453900 B\n0.500000 0.110703 0.546100 B\n0.500000 0.389297 0.046100 B\n0.500000 0.610703 0.953900 B\n0.500000 0.976653 0.309726 B\n0.500000 0.023347 0.690274 B\n0.500000 0.476653 0.190274 B\n0.500000 0.523347 0.809726 B\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "B-Er-Fe",
"density": 7.953123464898021,
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"formula_full": "Er4 Fe4 B16",
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"formula_anonymous": "ABC4",
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},
{
"id": "mp-1207683",
"created_at": "2022-09-04T14:47:03.160574Z",
"structure_string": "Tm4 Mn4 Si4\n1.0\n4.014964 0.000000 0.000000\n0.000000 6.850589 0.000000\n0.000000 0.000000 7.650363\nTm Mn Si\n4 4 4\ndirect\n0.250000 0.518534 0.183842 Tm\n0.750000 0.481466 0.816158 Tm\n0.750000 0.981466 0.683842 Tm\n0.250000 0.018534 0.316158 Tm\n0.250000 0.637567 0.557467 Mn\n0.750000 0.362433 0.442533 Mn\n0.750000 0.862433 0.057467 Mn\n0.250000 0.137567 0.942533 Mn\n0.250000 0.782170 0.885436 Si\n0.750000 0.217830 0.114564 Si\n0.750000 0.717830 0.385436 Si\n0.250000 0.282170 0.614564 Si\n",
"nsites": 12,
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"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Si-Tm",
"density": 7.953260509773895,
"density_atomic": 0.05702819622364011,
"volume": 210.42222610270102,
"volume_molar": 10.559935538525098,
"formula_full": "Tm4 Mn4 Si4",
"formula_reduced": "TmMnSi",
"formula_anonymous": "ABC",
"energy": -82.43554499,
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"updated_at": "2021-11-28T01:37:54.811000Z",
"spacegroup": 62
},
{
"id": "mp-865991",
"created_at": "2022-09-04T14:47:06.129698Z",
"structure_string": "Yb1 Sm1 Zn2\n1.0\n0.000000 3.619478 3.619478\n3.619478 0.000000 3.619478\n3.619478 3.619478 0.000000\nYb Sm Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Sm\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
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"elements": [
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"Sm",
"Zn"
],
"chemical_system": "Sm-Yb-Zn",
"density": 7.953268031774733,
"density_atomic": 0.042178601117443454,
"volume": 94.83481893726801,
"volume_molar": 14.277715714733539,
"formula_full": "Yb1 Sm1 Zn2",
"formula_reduced": "YbSmZn2",
"formula_anonymous": "ABC2",
"energy": -10.13898388,
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"spacegroup": 225
},
{
"id": "mp-569932",
"created_at": "2022-09-04T14:40:35.344662Z",
"structure_string": "Tl7 Ag36 Te22\n1.0\n0.000000 9.464451 9.464451\n9.464451 0.000000 9.464451\n9.464451 9.464451 0.000000\nTl Ag Te\n7 36 22\ndirect\n0.233819 0.766181 0.766181 Tl\n0.766181 0.766181 0.233819 Tl\n0.766181 0.233819 0.766181 Tl\n0.233819 0.766181 0.233819 Tl\n0.000000 0.000000 0.000000 Tl\n0.233819 0.233819 0.766181 Tl\n0.766181 0.233819 0.233819 Tl\n0.257911 0.005488 0.257911 Ag\n0.478690 0.257911 0.257911 Ag\n0.005488 0.257911 0.478690 Ag\n0.386648 0.000000 0.000000 Ag\n0.994512 0.521310 0.742089 Ag\n0.005488 0.478690 0.257911 Ag\n0.000000 0.386648 0.613352 Ag\n0.000000 0.613352 0.386648 Ag\n0.521310 0.994512 0.742089 Ag\n0.478690 0.005488 0.257911 Ag\n0.742089 0.521310 0.742089 Ag\n0.478690 0.257911 0.005488 Ag\n0.742089 0.521310 0.994512 Ag\n0.005488 0.257911 0.257911 Ag\n0.257911 0.478690 0.005488 Ag\n0.742089 0.742089 0.521310 Ag\n0.521310 0.742089 0.742089 Ag\n0.386648 0.613352 0.000000 Ag\n0.742089 0.994512 0.742089 Ag\n0.000000 0.386648 0.000000 Ag\n0.257911 0.005488 0.478690 Ag\n0.521310 0.742089 0.994512 Ag\n0.257911 0.257911 0.005488 Ag\n0.613352 0.386648 0.000000 Ag\n0.742089 0.742089 0.994512 Ag\n0.257911 0.257911 0.478690 Ag\n0.000000 0.000000 0.386648 Ag\n0.000000 0.613352 0.000000 Ag\n0.994512 0.742089 0.742089 Ag\n0.257911 0.478690 0.257911 Ag\n0.613352 0.000000 0.386648 Ag\n0.742089 0.994512 0.521310 Ag\n0.000000 0.000000 0.613352 Ag\n0.994512 0.742089 0.521310 Ag\n0.386648 0.000000 0.613352 Ag\n0.613352 0.000000 0.000000 Ag\n0.327741 0.890753 0.890753 Te\n0.109247 0.109247 0.109247 Te\n0.185016 0.814984 0.500000 Te\n0.185016 0.500000 0.500000 Te\n0.500000 0.185016 0.500000 Te\n0.814984 0.500000 0.500000 Te\n0.185016 0.500000 0.814984 Te\n0.500000 0.814984 0.185016 Te\n0.500000 0.500000 0.185016 Te\n0.500000 0.185016 0.814984 Te\n0.109247 0.109247 0.672259 Te\n0.672259 0.109247 0.109247 Te\n0.890753 0.327741 0.890753 Te\n0.109247 0.672259 0.109247 Te\n0.814984 0.185016 0.500000 Te\n0.890753 0.890753 0.327741 Te\n0.814984 0.500000 0.185016 Te\n0.750000 0.750000 0.750000 Te\n0.500000 0.814984 0.500000 Te\n0.500000 0.500000 0.814984 Te\n0.890753 0.890753 0.890753 Te\n0.250000 0.250000 0.250000 Te\n",
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"formula_full": "Tl7 Ag36 Te22",
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{
"id": "mp-557835",
"created_at": "2022-09-04T14:39:07.650376Z",
"structure_string": "Tl2 F2\n1.0\n3.842626 0.000000 0.000000\n0.000000 3.842626 0.000000\n0.000000 0.000000 6.317102\nTl F\n2 2\ndirect\n0.000000 0.500000 0.753352 Tl\n0.500000 0.000000 0.246648 Tl\n0.500000 0.000000 0.853267 F\n0.000000 0.500000 0.146733 F\n",
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"updated_at": "2021-11-28T01:34:28.392000Z",
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{
"id": "mp-559462",
"created_at": "2022-09-04T14:40:32.951678Z",
"structure_string": "Cr4 Hg12 Pb8 O32\n1.0\n22.394206 0.000000 0.000000\n0.000000 6.576206 0.000000\n0.000000 2.404240 6.783086\nCr Hg Pb O\n4 12 8 32\ndirect\n0.388596 0.414764 0.864599 Cr\n0.888596 0.585236 0.635401 Cr\n0.111404 0.414764 0.364599 Cr\n0.611404 0.585236 0.135401 Cr\n0.055953 0.495069 0.825156 Hg\n0.717902 0.640642 0.600710 Hg\n0.944047 0.504931 0.174844 Hg\n0.217902 0.359358 0.899290 Hg\n0.861914 0.073750 0.128450 Hg\n0.638086 0.073750 0.628450 Hg\n0.282098 0.359358 0.399290 Hg\n0.782098 0.640642 0.100710 Hg\n0.138086 0.926250 0.871550 Hg\n0.555953 0.504931 0.674844 Hg\n0.361914 0.926250 0.371550 Hg\n0.444047 0.495069 0.325156 Hg\n0.521749 0.028515 0.240636 Pb\n0.798568 0.166463 0.572529 Pb\n0.978251 0.028515 0.740636 Pb\n0.021749 0.971485 0.259364 Pb\n0.298568 0.833537 0.927471 Pb\n0.201432 0.833537 0.427471 Pb\n0.478251 0.971485 0.759364 Pb\n0.701432 0.166463 0.072529 Pb\n0.456440 0.316400 0.940588 O\n0.642409 0.733474 0.256585 O\n0.043560 0.316400 0.440588 O\n0.041724 0.172137 0.921097 O\n0.956440 0.683600 0.559412 O\n0.357591 0.266526 0.743415 O\n0.458276 0.172137 0.421097 O\n0.894618 0.326011 0.780121 O\n0.857591 0.733474 0.756585 O\n0.543560 0.683600 0.059412 O\n0.845107 0.587544 0.444154 O\n0.785885 0.971048 0.009302 O\n0.105382 0.673989 0.219879 O\n0.224293 0.685654 0.791689 O\n0.142409 0.266526 0.243415 O\n0.345107 0.412456 0.055846 O\n0.154893 0.412456 0.555846 O\n0.714115 0.971048 0.509302 O\n0.775707 0.314346 0.208311 O\n0.605382 0.326011 0.280121 O\n0.067490 0.823208 0.731712 O\n0.567490 0.176792 0.768288 O\n0.432510 0.823208 0.231712 O\n0.285885 0.028952 0.490698 O\n0.932510 0.176792 0.268288 O\n0.958276 0.827863 0.078903 O\n0.654893 0.587544 0.944154 O\n0.724293 0.314346 0.708311 O\n0.214115 0.028952 0.990698 O\n0.541724 0.827863 0.578903 O\n0.394618 0.673989 0.719879 O\n0.275707 0.685654 0.291689 O\n",
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"formula_full": "Cr4 Hg12 Pb8 O32",
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{
"id": "mp-980769",
"created_at": "2022-09-04T14:41:57.846023Z",
"structure_string": "Sm4 Cu4\n1.0\n4.516718 0.000000 0.000000\n0.000000 5.474341 0.000000\n0.000000 0.000000 7.224173\nSm Cu\n4 4\ndirect\n0.250000 0.630102 0.680197 Sm\n0.750000 0.130102 0.819803 Sm\n0.250000 0.869898 0.180197 Sm\n0.750000 0.369898 0.319803 Sm\n0.250000 0.120165 0.533393 Cu\n0.750000 0.620165 0.966607 Cu\n0.250000 0.379835 0.033393 Cu\n0.750000 0.879835 0.466607 Cu\n",
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{
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"created_at": "2022-09-04T14:45:05.051191Z",
"structure_string": "Mn1 Co1 Te1\n1.0\n0.000000 2.932000 2.932000\n2.932000 0.000000 2.932000\n2.932000 2.932000 0.000000\nMn Co Te\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Co\n0.500000 0.500000 0.500000 Te\n",
"nsites": 3,
"nelements": 3,
"elements": [
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"Co",
"Te"
],
"chemical_system": "Co-Mn-Te",
"density": 7.954128745466168,
"density_atomic": 0.05951128955760487,
"volume": 50.410603136,
"volume_molar": 10.11932492938298,
"formula_full": "Mn1 Co1 Te1",
"formula_reduced": "MnCoTe",
"formula_anonymous": "ABC",
"energy": -20.09640728,
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"is_stable": null,
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"updated_at": "2021-11-28T01:36:52.337000Z",
"spacegroup": 216
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{
"id": "mp-1206991",
"created_at": "2022-09-04T14:44:30.259081Z",
"structure_string": "Ga1 Ni3 C1\n1.0\n3.775591 0.000000 0.000000\n0.000000 3.775591 0.000000\n0.000000 0.000000 3.775591\nGa Ni C\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
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"elements": [
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"Ni",
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],
"chemical_system": "C-Ga-Ni",
"density": 7.95427496167457,
"density_atomic": 0.09289988530389884,
"volume": 53.82137968893875,
"volume_molar": 6.482398487683883,
"formula_full": "Ga1 Ni3 C1",
"formula_reduced": "GaNi3C",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:39.641000Z",
"spacegroup": 221
}
]
}