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{
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{
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{
"id": "mp-1226389",
"created_at": "2022-09-04T14:48:03.111350Z",
"structure_string": "Cr1 O3 F3\n1.0\n-1.984050 -4.251464 -1.682084\n3.285501 -4.035614 1.970291\n-5.033605 0.178100 1.904635\nCr O F\n1 3 3\ndirect\n0.889651 0.011506 0.052259 Cr\n0.314433 0.288297 0.777668 O\n0.378281 0.500594 0.831541 O\n0.992081 0.885062 0.702679 O\n0.118527 0.134435 0.235851 F\n0.724328 0.825606 0.179470 F\n0.582699 0.354499 0.220532 F\n",
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{
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"structure_string": "Cr4 Fe1 Ni1 S8\n1.0\n0.000000 4.901831 4.901831\n4.901831 0.000000 4.901831\n4.901831 4.901831 0.000000\nCr Fe Ni S\n4 1 1 8\ndirect\n0.614590 0.128470 0.128470 Cr\n0.128470 0.614590 0.128470 Cr\n0.128470 0.128470 0.614590 Cr\n0.128470 0.128470 0.128470 Cr\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Ni\n0.352139 0.882620 0.882620 S\n0.882620 0.352139 0.882620 S\n0.882620 0.882620 0.352139 S\n0.882620 0.882620 0.882620 S\n0.888547 0.370484 0.370484 S\n0.370484 0.888547 0.370484 S\n0.370484 0.370484 0.888547 S\n0.370484 0.370484 0.370484 S\n",
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{
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"created_at": "2022-09-04T14:48:03.223279Z",
"structure_string": "La4 Al4 I2\n1.0\n2.200013 -3.810535 0.000000\n2.200013 3.810535 0.000000\n0.000000 0.000000 17.700043\nLa Al I\n4 4 2\ndirect\n0.000000 0.000000 0.380810 La\n0.000000 0.000000 0.880810 La\n0.000000 0.000000 0.619190 La\n0.000000 0.000000 0.119190 La\n0.666667 0.333333 0.493839 Al\n0.333333 0.666667 0.993839 Al\n0.333333 0.666667 0.506161 Al\n0.666667 0.333333 0.006161 Al\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
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"formula_full": "La4 Al4 I2",
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{
"id": "mp-1202616",
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"structure_string": "Hf24 Ge8\n1.0\n10.984228 0.000000 0.000000\n0.000000 10.984228 0.000000\n0.000000 0.000000 5.414472\nHf Ge\n24 8\ndirect\n0.716807 0.816101 0.503105 Hf\n0.283193 0.183899 0.503105 Hf\n0.216807 0.316101 0.996895 Hf\n0.783193 0.683899 0.996895 Hf\n0.183899 0.716807 0.496895 Hf\n0.816101 0.283193 0.496895 Hf\n0.683899 0.216807 0.003105 Hf\n0.316101 0.783193 0.003105 Hf\n0.641596 0.474927 0.724024 Hf\n0.358404 0.525073 0.724024 Hf\n0.141596 0.974927 0.775976 Hf\n0.858404 0.025073 0.775976 Hf\n0.525073 0.641596 0.275976 Hf\n0.474927 0.358404 0.275976 Hf\n0.025073 0.141596 0.224024 Hf\n0.974927 0.858404 0.224024 Hf\n0.605536 0.916512 0.025479 Hf\n0.394464 0.083488 0.025479 Hf\n0.105536 0.416512 0.474521 Hf\n0.894464 0.583488 0.474521 Hf\n0.083488 0.605536 0.974521 Hf\n0.916512 0.394464 0.974521 Hf\n0.583488 0.105536 0.525479 Hf\n0.416512 0.894464 0.525479 Hf\n0.704121 0.461856 0.218230 Ge\n0.295879 0.538144 0.218230 Ge\n0.204121 0.961856 0.281770 Ge\n0.795879 0.038144 0.281770 Ge\n0.538144 0.704121 0.781770 Ge\n0.461856 0.295879 0.781770 Ge\n0.038144 0.204121 0.718230 Ge\n0.961856 0.795879 0.718230 Ge\n",
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{
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{
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{
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"updated_at": "2021-11-28T01:38:20.421000Z",
"spacegroup": 70
},
{
"id": "mp-1074815",
"created_at": "2022-09-04T14:48:03.159380Z",
"structure_string": "Mg14 Si8\n1.0\n3.290642 0.000000 0.000000\n0.043283 9.263410 0.000000\n0.116733 0.954511 14.280299\nMg Si\n14 8\ndirect\n0.622555 0.939060 0.126406 Mg\n0.144762 0.453923 0.506027 Mg\n0.646098 0.605817 0.647650 Mg\n0.647889 0.313680 0.364468 Mg\n0.632693 0.418787 0.171468 Mg\n0.642730 0.844402 0.770315 Mg\n0.640716 0.185150 0.577587 Mg\n0.641416 0.700677 0.430520 Mg\n0.149364 0.797803 0.956856 Mg\n0.139559 0.218411 0.050622 Mg\n0.654760 0.496206 0.968897 Mg\n0.644896 0.077206 0.902275 Mg\n0.586908 0.003643 0.385536 Mg\n0.130742 0.893089 0.577435 Mg\n0.145588 0.318316 0.856155 Si\n0.115098 0.147910 0.239923 Si\n0.139496 0.550657 0.304392 Si\n0.149586 0.358679 0.690868 Si\n0.155262 0.594299 0.817528 Si\n0.118557 0.675479 0.137682 Si\n0.116787 0.815784 0.281970 Si\n0.138187 0.087422 0.731807 Si\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mg-Si",
"density": 2.15512945025155,
"density_atomic": 0.05053983935298618,
"volume": 435.30015689889836,
"volume_molar": 11.915630989523867,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
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"energy_uncorrected": -62.53948931,
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},
{
"id": "mp-1216559",
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"elements": [
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"Ni",
"Se"
],
"chemical_system": "Co-Ni-Se-Tl",
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"density_atomic": 0.04812822515471174,
"volume": 103.88914164042265,
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"formula_full": "Tl1 Co1 Ni1 Se2",
"formula_reduced": "TlCoNiSe2",
"formula_anonymous": "ABCD2",
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"updated_at": "2021-11-28T01:38:22.613000Z",
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},
{
"id": "mp-1079914",
"created_at": "2022-09-04T14:48:03.240506Z",
"structure_string": "Hf4 Sb4\n1.0\n5.632466 0.000000 0.000000\n0.000000 5.632466 0.000000\n0.000000 0.000000 5.632466\nHf Sb\n4 4\ndirect\n0.356043 0.856043 0.643957 Hf\n0.856043 0.643957 0.356043 Hf\n0.643957 0.356043 0.856043 Hf\n0.143957 0.143957 0.143957 Hf\n0.656304 0.156304 0.343696 Sb\n0.156304 0.343696 0.656304 Sb\n0.343696 0.656304 0.156304 Sb\n0.843696 0.843696 0.843696 Sb\n",
"nsites": 8,
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"elements": [
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"Sb"
],
"chemical_system": "Hf-Sb",
"density": 11.160826796506793,
"density_atomic": 0.04477073771175409,
"volume": 178.688143391921,
"volume_molar": 13.451064395615152,
"formula_full": "Hf4 Sb4",
"formula_reduced": "HfSb",
"formula_anonymous": "AB",
"energy": -61.4553276,
"energy_per_atom": -7.68191595,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:23.832000Z",
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}
]
}