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{
"id": "jvasp-54972",
"created_at": "2022-09-04T14:38:09.833236Z",
"updated_at": "2022-09-04T14:38:09.833254Z",
"structure_string": "Mg3 Ni9 B6\n1.0\n2.441809 -4.229336 0.000000\n2.441809 4.229336 -0.000000\n0.000000 0.000000 8.791179\nMg Ni B\n3 9 6\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.833333 Mg\n0.000000 0.000000 0.166667 Mg\n-0.000000 0.500000 0.333333 Ni\n0.500000 0.500000 0.375999 Ni\n-0.000000 0.500000 0.042665 Ni\n0.500000 0.500000 0.957335 Ni\n0.500000 -0.000000 0.000000 Ni\n0.500000 -0.000000 0.290668 Ni\n0.500000 -0.000000 0.709333 Ni\n-0.000000 0.500000 0.624001 Ni\n0.500000 0.500000 0.666667 Ni\n0.389497 0.778996 0.500000 B\n0.778996 0.389497 0.833333 B\n0.610503 0.389497 0.166667 B\n0.389497 0.610503 0.166667 B\n0.610503 0.221005 0.500000 B\n0.221005 0.610503 0.833333 B\n",
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{
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"updated_at": "2022-09-04T14:38:09.833321Z",
"structure_string": "Na4 P4 Pb2 O14\n1.0\n5.518527 -0.037081 0.038553\n-2.246913 6.583789 -0.001542\n-1.049652 -3.124411 8.826472\nNa P Pb O\n4 4 2 14\ndirect\n0.352517 0.625554 0.770747 Na\n0.083342 0.281106 0.998830 Na\n0.916660 0.718894 0.001170 Na\n0.647484 0.374446 0.229253 Na\n0.479859 0.859460 0.155529 P\n0.746465 0.359024 0.637249 P\n0.253537 0.640976 0.362750 P\n0.520142 0.140540 0.844471 P\n0.866210 0.870986 0.626825 Pb\n0.133791 0.129014 0.373175 Pb\n0.768423 0.970797 0.153375 O\n0.984059 0.300924 0.673961 O\n0.669496 0.348175 0.976067 O\n0.498100 0.800834 0.313694 O\n0.330506 0.651825 0.023933 O\n0.785460 0.589496 0.737534 O\n0.501901 0.199166 0.686306 O\n0.330729 0.014337 0.172964 O\n0.231578 0.029203 0.846624 O\n0.015943 0.699076 0.326039 O\n0.214541 0.410504 0.262465 O\n0.349946 0.682324 0.529801 O\n0.650055 0.317676 0.470199 O\n0.669273 0.985663 0.827035 O\n",
"nsites": 24,
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"density_atomic": 0.07489102742333283,
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"formula_full": "Na4 P4 Pb2 O14",
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"formula_anonymous": "AB2C2D7",
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{
"id": "jvasp-44785",
"created_at": "2022-09-04T14:38:09.840004Z",
"updated_at": "2022-09-04T14:38:09.840028Z",
"structure_string": "Li8 Fe2 O6 F2\n1.0\n5.549130 -0.007705 -0.020119\n0.120700 5.548684 -0.013638\n0.040333 0.029256 6.159074\nLi Fe O F\n8 2 6 2\ndirect\n0.122699 0.027050 0.303649 Li\n0.799305 0.827647 0.495041 Li\n0.804035 0.822947 0.995050 Li\n0.299944 0.639161 0.213963 Li\n0.121113 0.391398 0.489018 Li\n0.615263 0.323370 0.713711 Li\n0.367419 0.144991 0.989000 Li\n0.003252 0.146225 0.803338 Li\n0.663861 0.299768 0.250677 Fe\n0.276181 0.687474 0.750927 Fe\n0.162628 0.862303 0.989209 O\n0.141071 0.745264 0.480626 O\n0.265855 0.355164 0.767002 O\n0.331492 0.289773 0.267050 O\n0.721343 0.164572 0.980299 O\n0.838595 0.186233 0.488929 O\n0.666054 0.672681 0.238445 F\n0.649116 0.689469 0.738437 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.637312324300084,
"density_atomic": 0.09491040931905917,
"volume": 189.65253789486482,
"volume_molar": 6.34507932607839,
"formula_full": "Li8 Fe2 O6 F2",
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"formula_anonymous": "ABC3D4",
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{
"id": "jvasp-37093",
"created_at": "2022-09-04T14:38:09.847975Z",
"updated_at": "2022-09-04T14:38:09.848010Z",
"structure_string": "Sm2 Au2\n1.0\n-3.835959 0.000000 0.000000\n0.000000 -0.000000 -4.705211\n-1.917979 -5.565299 -0.000000\nSm Au\n2 2\ndirect\n0.137283 0.750000 0.725433 Sm\n0.862717 0.250000 0.274567 Sm\n0.410487 0.750000 0.179026 Au\n0.589513 0.250000 0.820974 Au\n",
"nsites": 4,
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"elements": [
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"volume": 100.44806207422042,
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"formula_full": "Sm2 Au2",
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{
"id": "jvasp-14487",
"created_at": "2022-09-04T14:38:09.848733Z",
"updated_at": "2022-09-04T14:38:09.848749Z",
"structure_string": "Nd1 C2\n1.0\n3.393349 0.000000 -1.800791\n-0.955648 3.256002 -1.800791\n0.066037 0.088206 4.221990\nNd C\n1 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.400274 0.400274 0.800546 C\n0.599727 0.599727 0.199455 C\n",
"nsites": 3,
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"density_atomic": 0.06285919588623717,
"volume": 47.725713918285116,
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{
"id": "jvasp-46057",
"created_at": "2022-09-04T14:38:09.849569Z",
"updated_at": "2022-09-04T14:38:09.849603Z",
"structure_string": "Li8 Bi4 O12\n1.0\n5.721724 0.000000 0.000000\n0.000000 5.771417 0.000000\n0.000000 0.000000 9.431265\nLi Bi O\n8 4 12\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.250000 0.751016 0.750000 Li\n0.749999 0.748985 0.750000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.250000 0.251016 0.250000 Li\n0.749999 0.248984 0.250000 Li\n0.500000 0.250000 0.600818 Bi\n0.000000 0.250000 0.899183 Bi\n0.000000 0.750000 0.100817 Bi\n0.500000 0.750000 0.399183 Bi\n0.282996 0.085457 0.422500 O\n0.782996 0.914543 0.922500 O\n0.717003 0.914543 0.577500 O\n0.749999 0.917289 0.250000 O\n0.250000 0.582712 0.250000 O\n0.217003 0.585458 0.922500 O\n0.282996 0.585458 0.577500 O\n0.782996 0.414543 0.077500 O\n0.717003 0.414543 0.422500 O\n0.749999 0.417289 0.750000 O\n0.250000 0.082712 0.750000 O\n0.217003 0.085457 0.077500 O\n",
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"elements": [
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],
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"density": 5.7766441867464415,
"density_atomic": 0.07706051989483456,
"volume": 311.4435255920035,
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"formula_full": "Li8 Bi4 O12",
"formula_reduced": "Li2BiO3",
"formula_anonymous": "AB2C3",
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{
"id": "jvasp-21785",
"created_at": "2022-09-04T14:38:09.850483Z",
"updated_at": "2022-09-04T14:38:09.850510Z",
"structure_string": "Li3 B3 F12\n1.0\n2.390977 -4.141294 -0.000000\n2.390977 4.141294 0.000000\n0.000000 -0.000000 10.919566\nLi B F\n3 3 12\ndirect\n0.549072 0.000001 0.333333 Li\n0.000001 0.549072 0.666667 Li\n0.450929 0.450929 0.000000 Li\n0.442355 0.442355 0.500000 B\n0.557646 0.000001 0.833333 B\n0.000001 0.557646 0.166667 B\n0.403495 0.138953 0.467119 F\n0.264544 0.861048 0.199548 F\n0.138953 0.403495 0.532882 F\n0.596506 0.735458 0.866215 F\n0.427043 0.082149 0.934191 F\n0.572958 0.655106 0.399143 F\n0.917852 0.344896 0.267524 F\n0.861048 0.264544 0.800452 F\n0.344896 0.917852 0.732476 F\n0.082149 0.427043 0.065809 F\n0.655106 0.572958 0.600857 F\n0.735458 0.596506 0.133786 F\n",
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{
"id": "jvasp-40441",
"created_at": "2022-09-04T14:38:09.851752Z",
"updated_at": "2022-09-04T14:38:09.851774Z",
"structure_string": "Dy2 Mg1 Tl1\n1.0\n-0.000000 3.749573 3.749573\n3.749573 0.000000 3.749573\n3.749573 3.749573 -0.000000\nDy Mg Tl\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.249999 0.249999 0.249999 Mg\n0.749999 0.749999 0.749999 Tl\n",
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"spacegroup": 225
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{
"id": "jvasp-42986",
"created_at": "2022-09-04T14:38:09.856210Z",
"updated_at": "2022-09-04T14:38:09.856237Z",
"structure_string": "Li2 Ti2 Fe2 O8\n1.0\n5.756968 -0.000000 0.000000\n2.878484 5.013594 -0.082646\n2.878484 1.593278 4.754410\nLi Ti Fe O\n2 2 2 8\ndirect\n0.125028 0.124972 0.124972 Li\n0.874971 0.875028 0.875027 Li\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n-0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.263491 0.258202 0.258201 O\n0.256587 0.273938 0.712886 O\n0.256587 0.712886 0.273938 O\n0.720106 0.258202 0.258201 O\n0.279893 0.741798 0.741798 O\n0.743413 0.726062 0.287113 O\n0.743412 0.287114 0.726062 O\n0.736509 0.741798 0.741798 O\n",
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{
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"created_at": "2022-09-04T14:38:09.862038Z",
"updated_at": "2022-09-04T14:38:09.862047Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.092901 -0.056962 0.039138\n1.875855 4.741536 0.014208\n2.596950 -0.015152 7.325934\nLi Ti Co O\n4 2 4 10\ndirect\n0.101687 0.504188 0.793503 Li\n0.202727 0.001122 0.598673 Li\n0.491726 0.487463 0.001499 Li\n0.798951 0.002317 0.405426 Li\n0.704969 0.493647 0.611543 Ti\n0.010515 -0.003360 -0.002241 Ti\n0.873913 0.512799 0.202866 Co\n0.600405 0.000209 0.791549 Co\n0.313102 0.505358 0.389495 Co\n0.400122 0.983358 0.216671 Co\n0.939443 0.736307 0.595826 O\n0.145570 0.755448 0.185804 O\n0.044641 0.264837 0.407890 O\n0.347564 0.745951 0.800880 O\n0.546619 0.746274 0.417043 O\n0.663732 0.237570 0.185868 O\n0.236917 0.237453 0.005959 O\n0.467545 0.267067 0.597898 O\n0.753948 0.770575 -0.004792 O\n0.855888 0.251435 0.798639 O\n",
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{
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"created_at": "2022-09-04T14:38:09.864744Z",
"updated_at": "2022-09-04T14:38:09.864771Z",
"structure_string": "Li2 Mn1 Fe3 O8\n1.0\n-0.038155 2.936636 -4.747662\n-1.577789 2.477067 4.747662\n3.506546 3.994697 2.445989\nLi Mn Fe O\n2 1 3 8\ndirect\n0.500001 0.500001 0.500000 Li\n-0.000000 -0.000000 0.500001 Li\n1.000000 0.000002 -0.000001 Mn\n0.000000 0.500000 -0.000000 Fe\n0.500001 0.500002 -0.000000 Fe\n0.500001 0.000000 1.000000 Fe\n0.761905 0.527642 0.209628 O\n0.264239 0.521792 0.213970 O\n0.262731 0.028468 0.209629 O\n0.763776 0.020517 0.215708 O\n0.236225 0.979485 0.784292 O\n0.737270 0.971532 0.790371 O\n0.735763 0.478210 0.786031 O\n0.238097 0.472361 0.790372 O\n",
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],
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{
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"created_at": "2022-09-04T14:38:09.864935Z",
"updated_at": "2022-09-04T14:38:09.864968Z",
"structure_string": "Ga3 Pt2\n1.0\n2.136726 -3.700917 0.000000\n2.136726 3.700917 -0.000000\n0.000000 0.000000 5.382595\nGa Pt\n3 2\ndirect\n0.000000 0.000000 0.000000 Ga\n0.333334 0.666668 0.355625 Ga\n0.666668 0.333334 0.644376 Ga\n0.333334 0.666668 0.828197 Pt\n0.666668 0.333334 0.171804 Pt\n",
"nsites": 5,
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}
]
}