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{
"id": "mp-1069461",
"created_at": "2022-09-04T14:48:30.916625Z",
"structure_string": "Ho1 Si3 Ir1\n1.0\n-2.090792 2.090792 4.916456\n2.090792 -2.090792 4.916456\n2.090792 2.090792 -4.916456\nHo Si Ir\n1 3 1\ndirect\n0.997389 0.997389 0.000000 Ho\n0.414749 0.414749 0.000000 Si\n0.265049 0.765049 0.500000 Si\n0.765049 0.265049 0.500000 Si\n0.651764 0.651764 0.000000 Ir\n",
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{
"id": "mp-7748",
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"structure_string": "Na1 Al1 O2\n1.0\n5.427771 -1.449922 0.000000\n5.427771 1.449922 0.000000\n5.040453 0.000000 2.481291\nNa Al O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Al\n0.770492 0.770492 0.770492 O\n0.229508 0.229508 0.229508 O\n",
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"volume": 39.05474907467105,
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"updated_at": "2021-11-28T01:39:54.941000Z",
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},
{
"id": "mp-1246759",
"created_at": "2022-09-04T14:48:30.916855Z",
"structure_string": "La1 Mg2 Mn3 S8\n1.0\n6.543700 0.098844 3.937388\n2.275741 6.134566 3.935295\n0.139715 0.096118 7.632941\nLa Mg Mn S\n1 2 3 8\ndirect\n0.499968 0.500056 0.499942 La\n0.876045 0.876002 0.875790 Mg\n0.123962 0.124085 0.124164 Mg\n0.500204 0.499854 0.000385 Mn\n0.999967 0.500022 0.499965 Mn\n0.499951 0.999871 0.499969 Mn\n0.744062 0.744405 0.743904 S\n0.238346 0.238405 0.718670 S\n0.238122 0.718781 0.238457 S\n0.719155 0.238212 0.238464 S\n0.761800 0.281294 0.761472 S\n0.280873 0.761759 0.761504 S\n0.255914 0.255608 0.256064 S\n0.761637 0.761642 0.281252 S\n",
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"elements": [
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],
"chemical_system": "La-Mg-Mn-S",
"density": 3.372804234730938,
"density_atomic": 0.04670464163361035,
"volume": 299.75607370735275,
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"formula_full": "La1 Mg2 Mn3 S8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "mp-1192721",
"created_at": "2022-09-04T14:48:30.918249Z",
"structure_string": "La12 Ir4 Br12\n1.0\n-6.130126 6.130126 6.130126\n6.130126 -6.130126 6.130126\n6.130126 6.130126 -6.130126\nLa Ir Br\n12 4 12\ndirect\n0.265917 0.750000 0.234083 La\n0.484083 0.750000 0.015917 La\n0.234083 0.468166 0.484083 La\n0.015917 0.031834 0.265917 La\n0.234083 0.265917 0.750000 La\n0.015917 0.484083 0.750000 La\n0.484083 0.234083 0.468166 La\n0.265917 0.015917 0.031834 La\n0.750000 0.234083 0.265917 La\n0.750000 0.015917 0.484083 La\n0.468166 0.484083 0.234083 La\n0.031834 0.265917 0.015917 La\n0.500000 0.000000 0.250000 Ir\n0.250000 0.500000 0.000000 Ir\n0.000000 0.250000 0.500000 Ir\n0.250000 0.250000 0.250000 Ir\n0.250000 0.993774 0.506226 Br\n0.512452 0.506226 0.756226 Br\n0.250000 0.756226 0.743774 Br\n0.987548 0.743774 0.993774 Br\n0.993774 0.506226 0.250000 Br\n0.743774 0.993774 0.987548 Br\n0.756226 0.743774 0.250000 Br\n0.506226 0.756226 0.512452 Br\n0.506226 0.250000 0.993774 Br\n0.756226 0.512452 0.506226 Br\n0.743774 0.250000 0.756226 Br\n0.993774 0.987548 0.743774 Br\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Br-Ir-La",
"density": 6.117403968713037,
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"volume": 921.4424054406463,
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"formula_full": "La12 Ir4 Br12",
"formula_reduced": "La3IrBr3",
"formula_anonymous": "AB3C3",
"energy": -163.52249379999998,
"energy_per_atom": -5.8400890642857135,
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"updated_at": "2021-11-28T01:39:59.581000Z",
"spacegroup": 214
},
{
"id": "mp-1228290",
"created_at": "2022-09-04T14:48:30.918340Z",
"structure_string": "Ba6 Y1 Cu3 O11\n1.0\n0.000000 -4.141413 0.000000\n8.202916 0.000000 -0.000287\n-2.051057 -2.070706 10.788598\nBa Y Cu O\n6 1 3 11\ndirect\n0.500700 0.251990 0.998600 Ba\n0.500546 0.747473 0.998907 Ba\n0.312443 0.342149 0.375115 Ba\n0.312499 0.845727 0.375003 Ba\n0.684085 0.656381 0.631829 Ba\n0.680797 0.161242 0.638405 Ba\n0.904335 0.048079 0.191329 Y\n0.098296 0.949817 0.803408 Cu\n0.095691 0.453314 0.808618 Cu\n0.901357 0.549405 0.197285 Cu\n0.185063 0.410320 0.629873 O\n0.186385 0.904313 0.627229 O\n0.807213 0.596163 0.385573 O\n0.798670 0.100823 0.402661 O\n0.007373 0.497116 0.985253 O\n0.012804 0.992404 0.974393 O\n0.095776 0.199059 0.808448 O\n0.097305 0.704356 0.805390 O\n0.904711 0.771717 0.190579 O\n0.904703 0.323661 0.190595 O\n0.409247 0.044491 0.181506 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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],
"chemical_system": "Ba-Cu-O-Y",
"density": 5.797092154483848,
"density_atomic": 0.05729811910919174,
"volume": 366.50417721357957,
"volume_molar": 10.510189258610287,
"formula_full": "Ba6 Y1 Cu3 O11",
"formula_reduced": "Ba6YCu3O11",
"formula_anonymous": "AB3C6D11",
"energy": -135.67709867,
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"updated_at": "2021-11-28T01:39:58.323000Z",
"spacegroup": 8
},
{
"id": "mp-5061",
"created_at": "2022-09-04T14:48:30.919057Z",
"structure_string": "Li5 Re1 O6\n1.0\n4.410410 2.559097 0.000000\n-4.410410 2.559097 0.000000\n0.000000 1.750580 4.773249\nLi Re O\n5 1 6\ndirect\n0.333621 0.666379 0.000000 Li\n0.666379 0.333621 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.176295 0.823705 0.500000 Li\n0.823705 0.176295 0.500000 Li\n0.000000 0.000000 0.000000 Re\n0.922865 0.616929 0.233961 O\n0.616929 0.922865 0.233961 O\n0.383071 0.077135 0.766039 O\n0.077135 0.383071 0.766039 O\n0.772290 0.772290 0.774044 O\n0.227710 0.227710 0.225956 O\n",
"nsites": 12,
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"elements": [
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"density": 4.883970706974615,
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"volume": 107.74814393997029,
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"formula_full": "Li5 Re1 O6",
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"formula_anonymous": "AB5C6",
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"updated_at": "2021-11-28T01:39:56.055000Z",
"spacegroup": 12
},
{
"id": "mp-22773",
"created_at": "2022-09-04T14:48:30.924902Z",
"structure_string": "Cu2 W2 O8\n1.0\n4.733088 0.000000 0.000000\n0.293494 4.969397 0.000000\n0.696033 0.262067 5.879169\nCu W O\n2 2 8\ndirect\n0.501426 0.253038 0.339262 Cu\n0.498574 0.746962 0.660738 Cu\n0.991871 0.253145 0.829640 W\n0.008129 0.746855 0.170360 W\n0.749185 0.427292 0.646625 O\n0.250815 0.572708 0.353375 O\n0.783718 0.430487 0.119495 O\n0.216282 0.569513 0.880505 O\n0.270155 0.092228 0.616298 O\n0.729845 0.907772 0.383702 O\n0.215565 0.056424 0.090059 O\n0.784435 0.943576 0.909941 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 138.2815430376248,
"volume_molar": 6.939590972354789,
"formula_full": "Cu2 W2 O8",
"formula_reduced": "CuWO4",
"formula_anonymous": "ABC4",
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"spacegroup": 2
},
{
"id": "mp-1206118",
"created_at": "2022-09-04T14:48:30.926051Z",
"structure_string": "V2 Co2 O6\n1.0\n-2.511794 3.657688 2.294362\n2.589660 -3.593940 3.267009\n5.113979 0.113102 0.077566\nV Co O\n2 2 6\ndirect\n0.647390 0.954084 0.336781 V\n0.351569 0.045720 0.663388 V\n0.149072 0.426628 0.859285 Co\n0.852597 0.571910 0.141030 Co\n0.462723 0.237335 0.273255 O\n0.537402 0.761982 0.726969 O\n0.927647 0.766788 0.441857 O\n0.071526 0.234278 0.557197 O\n0.730465 0.237527 0.935497 O\n0.269608 0.763747 0.064742 O\n",
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"volume": 104.84497603539772,
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"formula_full": "V2 Co2 O6",
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"spacegroup": 2
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{
"id": "mp-1211427",
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"structure_string": "Na3 Bi1 F6\n1.0\n-1.811869 -5.962804 0.357856\n-4.551311 7.507526 -0.345052\n-0.023484 1.486582 -8.473639\nNa Bi F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Bi\n0.030435 0.279871 0.929975 F\n0.969565 0.720129 0.070025 F\n0.955471 0.948589 0.741208 F\n0.044529 0.051411 0.258792 F\n0.498993 0.749498 0.987861 F\n0.501007 0.250502 0.012139 F\n",
"nsites": 10,
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],
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"volume": 341.8906305264514,
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"formula_full": "Na3 Bi1 F6",
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"energy": -46.44237985,
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{
"id": "mp-756117",
"created_at": "2022-09-04T14:48:30.939222Z",
"structure_string": "Li4 Ti2 Te2 O12\n1.0\n4.991119 0.000000 0.000000\n0.000000 5.138877 0.000000\n0.000000 0.000000 8.496212\nLi Ti Te O\n4 2 2 12\ndirect\n0.000000 0.000000 0.302418 Li\n0.500000 0.000000 0.178345 Li\n0.000000 0.500000 0.678345 Li\n0.500000 0.500000 0.802418 Li\n0.000000 0.000000 0.891282 Ti\n0.500000 0.500000 0.391282 Ti\n0.500000 0.000000 0.586391 Te\n0.000000 0.500000 0.086391 Te\n0.257082 0.146567 0.743835 O\n0.297445 0.174748 0.416633 O\n0.198944 0.179302 0.075045 O\n0.698944 0.320698 0.575045 O\n0.797445 0.325252 0.916633 O\n0.757082 0.353433 0.243835 O\n0.242918 0.646567 0.243835 O\n0.202555 0.674748 0.916633 O\n0.301056 0.679302 0.575045 O\n0.801056 0.820698 0.075045 O\n0.702555 0.825252 0.416633 O\n0.742918 0.853433 0.743835 O\n",
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"elements": [
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"volume": 217.91718893133833,
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"formula_full": "Li4 Ti2 Te2 O12",
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"spacegroup": 34
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{
"id": "mp-1078000",
"created_at": "2022-09-04T14:48:30.951385Z",
"structure_string": "Mn1 Cr2 S4\n1.0\n1.679938 6.303056 0.000000\n-1.679938 6.303056 0.000000\n0.000000 2.470713 5.152539\nMn Cr S\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.256305 0.256305 0.687890 Cr\n0.743695 0.743695 0.312110 Cr\n0.354270 0.354270 0.985781 S\n0.645730 0.645730 0.014219 S\n0.117211 0.117211 0.538220 S\n0.882789 0.882789 0.461780 S\n",
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"volume": 109.11782553086769,
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"formula_full": "Mn1 Cr2 S4",
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{
"id": "mp-1522925",
"created_at": "2022-09-04T14:48:30.951617Z",
"structure_string": "Ba1 Nd1 Ni4 O12\n1.0\n5.477850 0.000000 0.000000\n0.000000 5.477850 0.000000\n0.000000 0.000000 7.735895\nBa Nd Ni O\n1 1 4 12\ndirect\n0.500000 0.500000 -0.000000 Ba\n0.000000 0.000000 0.500000 Nd\n0.000000 0.500000 0.749174 Ni\n0.000000 0.500000 0.250826 Ni\n0.500000 0.000000 0.749174 Ni\n0.500000 0.000000 0.250826 Ni\n0.233062 0.233062 0.732410 O\n0.233062 0.233062 0.267590 O\n0.766938 0.766938 0.732410 O\n0.766938 0.766938 0.267590 O\n0.766938 0.233062 0.732410 O\n0.766938 0.233062 0.267590 O\n0.233062 0.766938 0.267590 O\n0.233062 0.766938 0.732410 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.000000 -0.000000 O\n",
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"elements": [
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],
"chemical_system": "Ba-Nd-Ni-O",
"density": 5.067073526934012,
"density_atomic": 0.07754283360089113,
"volume": 232.12976833739464,
"volume_molar": 7.766211886188787,
"formula_full": "Ba1 Nd1 Ni4 O12",
"formula_reduced": "BaNd(NiO3)4",
"formula_anonymous": "ABC4D12",
"energy": -108.25416606,
"energy_per_atom": -6.014120336666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.84616606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.7289199,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:00.169000Z",
"spacegroup": 123
}
]
}