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{
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"results": [
{
"id": "mp-1174580",
"created_at": "2022-09-04T14:41:58.781032Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.454638 6.424402 0.000000\n-1.454638 6.424402 0.000000\n0.000000 5.211291 13.542575\nLi Mn Co O\n8 2 4 14\ndirect\n0.640222 0.640222 0.789994 Li\n0.206127 0.206127 0.936011 Li\n0.793873 0.793873 0.063989 Li\n0.071644 0.071644 0.645481 Li\n0.500000 0.500000 0.500000 Li\n0.359778 0.359778 0.210006 Li\n0.928356 0.928356 0.354519 Li\n0.500000 0.500000 0.000000 Li\n0.356688 0.356688 0.716457 Mn\n0.643312 0.643312 0.283543 Mn\n0.938453 0.938453 0.866338 Co\n0.061547 0.061547 0.133662 Co\n0.214723 0.214723 0.431162 Co\n0.785277 0.785277 0.568838 Co\n0.795075 0.795075 0.806873 O\n0.360201 0.360201 0.954277 O\n0.933319 0.933319 0.112404 O\n0.226666 0.226666 0.674005 O\n0.646159 0.646159 0.532554 O\n0.515565 0.515565 0.245928 O\n0.080439 0.080439 0.380261 O\n0.484435 0.484435 0.754072 O\n0.066681 0.066681 0.887596 O\n0.639799 0.639799 0.045723 O\n0.919561 0.919561 0.619739 O\n0.353841 0.353841 0.467446 O\n0.204925 0.204925 0.193127 O\n0.773334 0.773334 0.325995 O\n",
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],
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"volume": 253.11558248024394,
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"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
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"updated_at": "2021-11-28T01:35:30.494000Z",
"spacegroup": 12
},
{
"id": "mp-772268",
"created_at": "2022-09-04T14:41:58.782334Z",
"structure_string": "Co3 S6 O24\n1.0\n7.859457 -4.188674 0.000000\n7.859457 4.188674 0.000000\n5.627116 0.000000 6.903015\nCo S O\n3 6 24\ndirect\n0.852138 0.852138 0.852138 Co\n0.354965 0.354965 0.354965 Co\n0.148468 0.148468 0.148468 Co\n0.252259 0.537211 0.957312 S\n0.957312 0.252259 0.537211 S\n0.537211 0.957312 0.252259 S\n0.461422 0.042563 0.746633 S\n0.042563 0.746633 0.461422 S\n0.746633 0.461422 0.042563 S\n0.706004 0.490022 0.888439 O\n0.490022 0.888439 0.706004 O\n0.045153 0.672801 0.985587 O\n0.888439 0.706004 0.490022 O\n0.277219 0.347230 0.978128 O\n0.373731 0.625577 0.762425 O\n0.762425 0.373731 0.625577 O\n0.985587 0.045153 0.672801 O\n0.625577 0.762425 0.373731 O\n0.326228 0.023126 0.951777 O\n0.651705 0.025699 0.718521 O\n0.025699 0.718521 0.651705 O\n0.978128 0.277219 0.347230 O\n0.347230 0.978128 0.277219 O\n0.672801 0.985587 0.045153 O\n0.378063 0.239408 0.615922 O\n0.023126 0.951777 0.326228 O\n0.239408 0.615922 0.378063 O\n0.615922 0.378063 0.239408 O\n0.718521 0.651705 0.025699 O\n0.109565 0.298258 0.511481 O\n0.951777 0.326228 0.023126 O\n0.511481 0.109565 0.298258 O\n0.298258 0.511481 0.109565 O\n",
"nsites": 33,
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"elements": [
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"S",
"O"
],
"chemical_system": "Co-O-S",
"density": 2.751738652881033,
"density_atomic": 0.07260658724007206,
"volume": 454.50421586248416,
"volume_molar": 8.294207163446378,
"formula_full": "Co3 S6 O24",
"formula_reduced": "Co(SO4)2",
"formula_anonymous": "AB2C8",
"energy": -213.76848593,
"energy_per_atom": -6.477832906969697,
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"updated_at": "2021-11-28T01:35:32.871000Z",
"spacegroup": 146
},
{
"id": "mp-776550",
"created_at": "2022-09-04T14:41:58.738720Z",
"structure_string": "Li2 Fe6 O4 F12\n1.0\n3.850364 0.000000 0.000000\n0.000000 8.585451 0.000000\n0.000000 0.000000 9.629954\nLi Fe O F\n2 6 4 12\ndirect\n0.000000 0.765238 0.417645 Li\n0.500000 0.265238 0.582355 Li\n0.000000 0.557841 0.761612 Fe\n0.500000 0.730782 0.947638 Fe\n0.000000 0.932905 0.744656 Fe\n0.500000 0.057841 0.238388 Fe\n0.000000 0.230782 0.052362 Fe\n0.500000 0.432905 0.255344 Fe\n0.500000 0.583448 0.792871 O\n0.000000 0.761808 0.891331 O\n0.000000 0.083448 0.207129 O\n0.500000 0.261808 0.108669 O\n0.500000 0.583957 0.395392 F\n0.500000 0.598375 0.109912 F\n0.000000 0.751458 0.614951 F\n0.500000 0.911164 0.072137 F\n0.500000 0.927123 0.764701 F\n0.500000 0.895681 0.374376 F\n0.000000 0.083957 0.604608 F\n0.000000 0.098375 0.890088 F\n0.500000 0.251458 0.385049 F\n0.000000 0.411164 0.927863 F\n0.000000 0.427123 0.235299 F\n0.000000 0.395681 0.625624 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "F-Fe-Li-O",
"density": 3.343265601611902,
"density_atomic": 0.07539145536551521,
"volume": 318.33846267647243,
"volume_molar": 7.987829298165513,
"formula_full": "Li2 Fe6 O4 F12",
"formula_reduced": "LiFe3(OF3)2",
"formula_anonymous": "AB2C3D6",
"energy": -154.33263436,
"energy_per_atom": -6.430526431666666,
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"updated_at": "2021-11-28T01:35:35.626000Z",
"spacegroup": 31
},
{
"id": "mp-1235651",
"created_at": "2022-09-04T14:41:58.742235Z",
"structure_string": "Li1 Nd2 H6 O6\n1.0\n6.701780 0.147744 0.000000\n-3.172676 6.929233 0.000000\n0.000000 0.000000 3.585751\nLi Nd H O\n1 2 6 6\ndirect\n0.398622 0.030561 0.250000 Li\n0.300871 0.603604 0.250000 Nd\n0.709740 0.390039 0.750000 Nd\n0.922367 0.729047 0.250000 H\n0.810709 0.112689 0.250000 H\n0.255034 0.224513 0.250000 H\n0.080923 0.267914 0.750000 H\n0.166267 0.863939 0.750000 H\n0.691442 0.777683 0.750000 H\n0.924201 0.600183 0.250000 O\n0.703358 0.171033 0.250000 O\n0.409067 0.316827 0.250000 O\n0.088662 0.399950 0.750000 O\n0.308803 0.853182 0.750000 O\n0.573685 0.648837 0.750000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Nd",
"H",
"O"
],
"chemical_system": "H-Li-Nd-O",
"density": 3.9240558700558887,
"density_atomic": 0.08918134909733075,
"volume": 168.19660334616938,
"volume_molar": 6.752690804696794,
"formula_full": "Li1 Nd2 H6 O6",
"formula_reduced": "LiNd2(HO)6",
"formula_anonymous": "AB2C6D6",
"energy": -92.0872424,
"energy_per_atom": -6.139149493333333,
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"total_magnetization": 4.92e-05,
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"updated_at": "2021-11-28T01:35:32.685000Z",
"spacegroup": 6
},
{
"id": "mp-1021666",
"created_at": "2022-09-04T14:41:58.748909Z",
"structure_string": "Al1 Si1\n1.0\n3.151888 0.000000 0.000000\n0.000000 3.151888 0.000000\n0.000000 0.000000 3.151888\nAl Si\n1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Si\n",
"nsites": 2,
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"elements": [
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"Si"
],
"chemical_system": "Al-Si",
"density": 2.920306860855885,
"density_atomic": 0.06387305158097023,
"volume": 31.312109731670663,
"volume_molar": 9.428296614834329,
"formula_full": "Al1 Si1",
"formula_reduced": "AlSi",
"formula_anonymous": "AB",
"energy": -8.56447814,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:38.399000Z",
"spacegroup": 221
},
{
"id": "mp-774389",
"created_at": "2022-09-04T14:41:58.760468Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.877260 0.000000 0.000000\n-0.050229 8.291824 0.000000\n-0.329911 -0.115255 13.363121\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.160841 0.639688 0.337329 Li\n0.337285 0.138701 0.163241 Li\n0.660049 0.638861 0.837372 Li\n0.838879 0.137510 0.662166 Li\n0.150066 0.000711 0.365773 Mn\n0.350960 0.501328 0.135912 V\n0.648496 0.000090 0.864272 V\n0.850992 0.499498 0.636387 V\n0.139005 0.819590 0.738261 P\n0.171136 0.216721 0.956790 P\n0.332045 0.712556 0.543299 P\n0.360749 0.319039 0.761124 P\n0.640542 0.822799 0.239313 P\n0.669583 0.215763 0.455735 P\n0.830417 0.715879 0.043242 P\n0.861078 0.319917 0.258944 P\n0.001314 0.158201 0.247316 O\n0.053357 0.464122 0.241322 O\n0.094132 0.321631 0.697744 O\n0.143433 0.563130 0.543476 O\n0.123876 0.675324 0.074340 O\n0.220272 0.845926 0.623367 O\n0.191172 0.304585 0.056856 O\n0.282397 0.347158 0.876547 O\n0.317276 0.795513 0.442832 O\n0.355776 0.066989 0.957608 O\n0.369625 0.175468 0.427725 O\n0.404886 0.822345 0.802416 O\n0.448185 0.964619 0.259415 O\n0.504267 0.155936 0.752750 O\n0.496359 0.659070 0.246881 O\n0.554881 0.460778 0.741371 O\n0.590833 0.325846 0.197416 O\n0.624608 0.673411 0.577185 O\n0.642353 0.566538 0.042071 O\n0.687847 0.304475 0.556165 O\n0.721533 0.848056 0.123998 O\n0.809933 0.802623 0.943152 O\n0.781684 0.344450 0.375423 O\n0.876450 0.176031 0.925384 O\n0.854091 0.066098 0.458381 O\n0.906898 0.824397 0.304155 O\n0.945810 0.961097 0.758751 O\n0.994627 0.656374 0.746791 O\n",
"nsites": 44,
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"elements": [
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"P",
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],
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"density": 2.861572425620844,
"density_atomic": 0.08141769302750908,
"volume": 540.4230746888574,
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"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -344.35318568,
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"updated_at": "2021-11-28T01:35:33.226000Z",
"spacegroup": 1
},
{
"id": "mp-1220916",
"created_at": "2022-09-04T14:41:58.763063Z",
"structure_string": "Na2 V4 O8 F2\n1.0\n0.000000 3.814200 0.000000\n0.000000 0.000000 5.018424\n11.224332 0.000000 0.000000\nNa V O F\n2 4 8 2\ndirect\n0.500000 0.640289 0.995462 Na\n0.000000 0.359710 0.495462 Na\n0.500000 0.919012 0.653110 V\n0.000000 0.080988 0.153110 V\n0.000000 0.109674 0.846504 V\n0.500000 0.890326 0.346504 V\n0.500000 0.006071 0.821251 O\n0.000000 0.993929 0.321251 O\n0.000000 0.984152 0.680047 O\n0.500000 0.015848 0.180047 O\n0.500000 0.046998 0.506723 O\n0.000000 0.953002 0.006723 O\n0.000000 0.437621 0.867936 O\n0.500000 0.562379 0.367936 O\n0.500000 0.550952 0.628966 F\n0.000000 0.449048 0.128966 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Na-O-V",
"density": 3.2131945910892092,
"density_atomic": 0.07447125373430949,
"volume": 214.84800104323574,
"volume_molar": 8.086530651793703,
"formula_full": "Na2 V4 O8 F2",
"formula_reduced": "NaV2O4F",
"formula_anonymous": "ABC2D4",
"energy": -122.77893452,
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"updated_at": "2021-11-28T01:35:35.554000Z",
"spacegroup": 31
},
{
"id": "mp-1025626",
"created_at": "2022-09-04T14:41:58.775008Z",
"structure_string": "Te4 Mo2 W1 Se2\n1.0\n1.738936 -3.011925 0.000000\n1.738936 3.011925 0.000000\n0.000000 0.000000 31.975659\nTe Mo W Se\n4 2 1 2\ndirect\n0.333333 0.666667 0.058122 Te\n0.333333 0.666667 0.520374 Te\n0.333333 0.666667 0.173204 Te\n0.333333 0.666667 0.636236 Te\n0.000000 0.000000 0.115655 Mo\n0.333333 0.666667 0.346978 Mo\n0.000000 0.000000 0.578315 W\n0.000000 0.000000 0.397764 Se\n0.000000 0.000000 0.296193 Se\n",
"nsites": 9,
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"elements": [
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"Mo",
"W",
"Se"
],
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"density": 5.175937031373377,
"density_atomic": 0.026869851002585057,
"volume": 334.947893798672,
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"formula_full": "Te4 Mo2 W1 Se2",
"formula_reduced": "Te4Mo2WSe2",
"formula_anonymous": "AB2C2D4",
"energy": -59.70413016,
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"updated_at": "2021-11-28T01:35:33.348000Z",
"spacegroup": 156
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{
"id": "mp-1174157",
"created_at": "2022-09-04T14:41:58.802352Z",
"structure_string": "Li6 Mn4 O10\n1.0\n2.999656 0.000000 0.000000\n-1.499828 2.591575 -0.179425\n0.000000 -0.029493 24.648427\nLi Mn O\n6 4 10\ndirect\n0.096254 0.192509 0.288763 Li\n0.500249 0.000497 0.500746 Li\n0.900000 0.800000 0.700000 Li\n0.299751 0.599503 0.899254 Li\n0.703746 0.407491 0.111237 Li\n0.400000 0.800000 0.200000 Li\n0.000156 0.000313 0.000469 Mn\n0.799844 0.599687 0.399531 Mn\n0.200021 0.400041 0.600062 Mn\n0.599979 0.199959 0.799938 Mn\n0.148401 0.296802 0.445203 O\n0.548589 0.097179 0.645768 O\n0.948846 0.897691 0.846537 O\n0.347226 0.694451 0.041677 O\n0.750208 0.500417 0.250625 O\n0.049792 0.099583 0.149375 O\n0.452774 0.905549 0.358323 O\n0.851154 0.702309 0.553463 O\n0.251411 0.502821 0.754232 O\n0.651599 0.303198 0.954797 O\n",
"nsites": 20,
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"elements": [
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"volume": 191.5968939663352,
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"formula_full": "Li6 Mn4 O10",
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{
"id": "mp-1224838",
"created_at": "2022-09-04T14:41:58.809487Z",
"structure_string": "Ga4 Ni3 Pt1\n1.0\n0.012517 4.746820 -0.012517\n-0.012517 -0.012517 4.746820\n4.746820 0.012517 -0.012517\nGa Ni Pt\n4 3 1\ndirect\n0.166766 0.333234 0.666766 Ga\n0.345728 0.662661 0.144185 Ga\n0.644185 0.154272 0.337339 Ga\n0.837339 0.855815 0.845728 Ga\n0.639867 0.355517 0.859569 Ni\n0.359569 0.860133 0.644483 Ni\n0.144483 0.140431 0.139867 Ni\n0.862063 0.637937 0.362063 Pt\n",
"nsites": 8,
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],
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"volume": 106.95454561356574,
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"formula_full": "Ga4 Ni3 Pt1",
"formula_reduced": "Ga4Ni3Pt",
"formula_anonymous": "AB3C4",
"energy": -39.18478557,
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"updated_at": "2021-11-28T01:35:31.893000Z",
"spacegroup": 146
},
{
"id": "mp-978995",
"created_at": "2022-09-04T14:41:58.817083Z",
"structure_string": "Tm1 Mn1 Rh2\n1.0\n0.000000 3.224672 3.224672\n3.224672 0.000000 3.224672\n3.224672 3.224672 0.000000\nTm Mn Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tm\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Mn",
"Rh"
],
"chemical_system": "Mn-Rh-Tm",
"density": 10.639246992571934,
"density_atomic": 0.059644905633398665,
"volume": 67.06356490167983,
"volume_molar": 10.096655692632787,
"formula_full": "Tm1 Mn1 Rh2",
"formula_reduced": "TmMnRh2",
"formula_anonymous": "ABC2",
"energy": -30.62686208,
"energy_per_atom": -7.65671552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.62686208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.5962463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.479000Z",
"spacegroup": 225
},
{
"id": "mp-1217325",
"created_at": "2022-09-04T14:41:59.148138Z",
"structure_string": "Te4 As4 Rh4\n1.0\n0.000000 6.236803 0.000000\n0.000000 0.000000 6.236803\n6.236803 0.000000 0.000000\nTe As Rh\n4 4 4\ndirect\n0.121875 0.621875 0.878125 Te\n0.621875 0.878125 0.121875 Te\n0.878125 0.121875 0.621875 Te\n0.378125 0.378125 0.378125 Te\n0.876842 0.376842 0.123158 As\n0.376842 0.123158 0.876842 As\n0.123158 0.876842 0.376842 As\n0.623158 0.623158 0.623158 As\n0.489637 0.989637 0.510363 Rh\n0.989637 0.510363 0.489637 Rh\n0.510363 0.489637 0.989637 Rh\n0.010363 0.010363 0.010363 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"As",
"Rh"
],
"chemical_system": "As-Rh-Te",
"density": 8.362393087159962,
"density_atomic": 0.049464675805190254,
"volume": 242.59736477926856,
"volume_molar": 12.17462898921518,
"formula_full": "Te4 As4 Rh4",
"formula_reduced": "TeAsRh",
"formula_anonymous": "ABC",
"energy": -66.53459882,
"energy_per_atom": -5.544549901666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.53459882,
"band_gap": 0.6703999999999999,
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"is_magnetic": false,
"total_magnetization": 0.0049032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.765000Z",
"spacegroup": 198
}
]
}