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{
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"results": [
{
"id": "mp-1100597",
"created_at": "2022-09-04T14:41:05.273650Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.910228 0.000000 0.000000\n0.000000 10.283047 0.000000\n0.000000 3.564468 9.706103\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.998219 0.748509 Li\n0.500000 0.993541 0.260265 Li\n0.000000 0.742606 0.749313 Li\n0.000000 0.740253 0.249186 Li\n0.500000 0.511262 0.754821 Li\n0.500000 0.504915 0.241642 Li\n0.000000 0.257054 0.742924 Li\n0.000000 0.259683 0.246310 Li\n0.000000 0.498135 0.004285 Li\n0.000000 0.998254 0.001606 Mn\n0.500000 0.256412 0.002215 Mn\n0.000000 0.000265 0.501068 Co\n0.500000 0.728909 0.991776 Co\n0.500000 0.749565 0.496659 Co\n0.000000 0.499627 0.499899 Co\n0.500000 0.250324 0.502340 Co\n0.500000 0.117630 0.894517 O\n0.500000 0.112358 0.393291 O\n0.000000 0.884503 0.893336 O\n0.000000 0.865329 0.382085 O\n0.500000 0.636888 0.873141 O\n0.500000 0.617491 0.386623 O\n0.000000 0.356868 0.888349 O\n0.000000 0.367587 0.385610 O\n0.500000 0.887234 0.607380 O\n0.500000 0.895481 0.113225 O\n0.000000 0.631796 0.613852 O\n0.000000 0.633655 0.119086 O\n0.500000 0.382183 0.615734 O\n0.500000 0.356435 0.115290 O\n0.000000 0.135057 0.618700 O\n0.000000 0.130483 0.106964 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"energy": -207.33760605,
"energy_per_atom": -6.4793001890625,
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"updated_at": "2021-11-28T01:35:15.006000Z",
"spacegroup": 6
},
{
"id": "mp-1236059",
"created_at": "2022-09-04T14:41:05.326631Z",
"structure_string": "Li1 Mn2 Fe2 P4 O16\n1.0\n9.934122 -0.000021 0.041398\n-0.000013 5.989515 -0.000029\n0.019788 -0.000024 4.979787\nLi Mn Fe P O\n1 2 2 4 16\ndirect\n0.941806 0.249999 0.935082 Li\n0.217590 0.750001 0.427543 Mn\n0.288677 0.250000 0.920384 Mn\n0.722571 0.749998 0.054516 Fe\n0.762157 0.249988 0.519233 Fe\n0.100496 0.250000 0.407339 P\n0.401804 0.749999 0.907618 P\n0.592302 0.250003 0.072268 P\n0.905545 0.749999 0.619483 P\n0.060038 0.750000 0.652848 O\n0.116447 0.250000 0.718217 O\n0.172634 0.048496 0.269328 O\n0.172634 0.451505 0.269329 O\n0.329597 0.549355 0.765756 O\n0.329597 0.950645 0.765754 O\n0.377946 0.750001 0.214662 O\n0.440158 0.249999 0.148803 O\n0.553184 0.750002 0.851885 O\n0.608187 0.250004 0.770198 O\n0.663991 0.047273 0.213461 O\n0.663990 0.452738 0.213456 O\n0.842995 0.545854 0.776988 O\n0.842995 0.954143 0.776985 O\n0.867189 0.750003 0.323256 O\n0.950472 0.249999 0.335415 O\n",
"nsites": 25,
"nelements": 5,
"elements": [
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"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.409637859437847,
"density_atomic": 0.08437529166924006,
"volume": 296.2952720566894,
"volume_molar": 7.137327339391512,
"formula_full": "Li1 Mn2 Fe2 P4 O16",
"formula_reduced": "LiMn2Fe2(PO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -198.01548753,
"energy_per_atom": -7.9206195012,
"energy_above_hull": null,
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"energy_uncorrected": -179.17548753,
"band_gap": 0.4716999999999998,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.698000Z",
"spacegroup": 6
},
{
"id": "mp-1255862",
"created_at": "2022-09-04T14:41:05.641529Z",
"structure_string": "Mg8 Si14\n1.0\n14.288380 -0.002834 -3.635096\n0.000913 3.946252 0.000121\n0.325222 0.000330 7.083033\nMg Si\n8 14\ndirect\n0.928552 0.727935 0.724429 Mg\n0.511073 0.727283 0.151788 Mg\n0.343350 0.227176 0.237889 Mg\n0.655703 0.227535 0.038599 Mg\n0.844276 0.727997 0.111549 Mg\n0.096112 0.227683 0.781109 Mg\n0.427616 0.227329 0.800752 Mg\n0.574256 0.227412 0.487498 Mg\n0.955612 0.227973 0.343532 Si\n0.963514 0.227857 0.004493 Si\n0.047506 0.727834 0.474085 Si\n0.138443 0.227477 0.186628 Si\n0.555190 0.727649 0.788807 Si\n0.439171 0.727519 0.488913 Si\n0.190491 0.727281 0.038471 Si\n0.796587 0.227947 0.795431 Si\n0.701428 0.727689 0.348844 Si\n0.198871 0.227457 0.520036 Si\n0.335081 0.727420 0.948121 Si\n0.804742 0.227614 0.430479 Si\n0.700998 0.727738 0.700551 Si\n0.295016 0.727457 0.597967 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.4150570298494953,
"density_atomic": 0.054449242373873455,
"volume": 404.0460260023072,
"volume_molar": 11.060100191384155,
"formula_full": "Mg8 Si14",
"formula_reduced": "Mg4Si7",
"formula_anonymous": "A4B7",
"energy": -85.31315825,
"energy_per_atom": -3.8778708295454547,
"energy_above_hull": null,
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"energy_uncorrected": -86.30715825,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.856000Z",
"spacegroup": 6
},
{
"id": "mp-1228136",
"created_at": "2022-09-04T14:41:05.629947Z",
"structure_string": "Ba3 Pb1 S4 O16\n1.0\n5.528398 0.000000 0.000000\n0.000000 7.206501 0.000000\n0.000000 0.017860 8.903740\nBa Pb S O\n3 1 4 16\ndirect\n0.500000 0.840605 0.184888 Ba\n0.000000 0.341117 0.315947 Ba\n0.000000 0.159337 0.814975 Ba\n0.500000 0.662342 0.686530 Pb\n0.000000 0.688351 0.934675 S\n0.000000 0.810231 0.439163 S\n0.500000 0.310943 0.062319 S\n0.500000 0.189818 0.563314 S\n0.000000 0.547708 0.812899 O\n0.000000 0.948629 0.314554 O\n0.500000 0.450903 0.185243 O\n0.500000 0.046504 0.685141 O\n0.220966 0.809525 0.916514 O\n0.779325 0.688669 0.422991 O\n0.719345 0.189283 0.079978 O\n0.281174 0.311682 0.581390 O\n0.280655 0.189283 0.079978 O\n0.718826 0.311682 0.581390 O\n0.779034 0.809525 0.916514 O\n0.220675 0.688669 0.422991 O\n0.000000 0.606176 0.086640 O\n0.000000 0.897272 0.588649 O\n0.500000 0.395924 0.911125 O\n0.500000 0.105823 0.412191 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Pb",
"S",
"O"
],
"chemical_system": "Ba-O-Pb-S",
"density": 4.697216335714954,
"density_atomic": 0.06765735566247343,
"volume": 354.7286139844178,
"volume_molar": 8.900940187557785,
"formula_full": "Ba3 Pb1 S4 O16",
"formula_reduced": "Ba3Pb(SO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -165.28025262999998,
"energy_per_atom": -6.8866771929166655,
"energy_above_hull": null,
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"energy_uncorrected": -154.28825263,
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"updated_at": "2021-11-28T01:35:08.854000Z",
"spacegroup": 6
},
{
"id": "mp-1235697",
"created_at": "2022-09-04T14:41:06.203204Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.930141 0.000000 0.000000\n0.000000 4.018228 -0.155219\n0.000000 -0.505945 13.071762\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.500000 0.563500 0.779349 Ba\n0.500000 0.414257 0.243859 Sr\n0.500000 0.881053 0.089296 Li\n0.500000 0.495106 0.502717 Nd\n0.000000 0.199706 0.994435 Tl\n0.000000 0.024757 0.619496 Cu\n0.000000 0.959560 0.377294 Cu\n0.500000 0.023289 0.614126 O\n0.000000 0.524321 0.617103 O\n0.500000 0.957695 0.374274 O\n0.000000 0.460151 0.377782 O\n0.000000 0.066347 0.830739 O\n0.000000 0.986141 0.149365 O\n0.500000 0.441786 0.034334 O\n",
"nsites": 14,
"nelements": 7,
"elements": [
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"Sr",
"Li",
"Nd",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Li-Nd-O-Sr-Tl",
"density": 6.6027462043371115,
"density_atomic": 0.06792052119298145,
"volume": 206.1232710541492,
"volume_molar": 8.866452515712288,
"formula_full": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7",
"formula_reduced": "BaSrLiNdTlCu2O7",
"formula_anonymous": "ABCDEF2G7",
"energy": -85.00450666,
"energy_per_atom": -6.071750475714286,
"energy_above_hull": null,
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"energy_uncorrected": -80.19550666,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.213000Z",
"spacegroup": 6
},
{
"id": "mp-764912",
"created_at": "2022-09-04T14:41:06.303096Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n10.479273 0.000000 0.037301\n0.000000 6.081369 0.000000\n0.047744 0.000000 14.333826\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.999268 0.499795 0.665328 Li\n0.996193 0.997727 0.000997 Li\n0.996193 0.502273 0.000997 Li\n0.998183 0.001047 0.333434 Li\n0.998183 0.498953 0.333434 Li\n0.999268 0.000205 0.665328 Li\n0.501974 0.999913 0.500142 Li\n0.501974 0.500087 0.500142 Li\n0.502049 0.999396 0.166365 Li\n0.502049 0.500604 0.166365 Li\n0.501746 0.999351 0.833241 Li\n0.501746 0.500649 0.833241 Li\n0.217990 0.750000 0.161504 Mn\n0.218166 0.750000 0.827357 Mn\n0.281699 0.250000 0.994809 Mn\n0.283939 0.250000 0.330139 Mn\n0.217784 0.750000 0.495580 Fe\n0.280014 0.250000 0.661607 Fe\n0.720822 0.750000 0.006412 Fe\n0.719456 0.750000 0.338798 Fe\n0.717662 0.750000 0.670045 Co\n0.782260 0.250000 0.838347 Co\n0.779769 0.250000 0.505224 Co\n0.778333 0.250000 0.169819 Co\n0.092926 0.250000 0.805306 P\n0.090156 0.250000 0.139294 P\n0.093271 0.250000 0.474326 P\n0.406368 0.750000 0.306033 P\n0.405210 0.750000 0.638591 P\n0.407105 0.750000 0.972053 P\n0.599281 0.250000 0.360551 P\n0.598491 0.250000 0.028215 P\n0.598405 0.250000 0.693479 P\n0.902235 0.750000 0.860001 P\n0.902645 0.750000 0.194418 P\n0.902503 0.750000 0.526673 P\n0.040189 0.750000 0.235092 O\n0.040188 0.750000 0.567076 O\n0.039316 0.750000 0.901367 O\n0.096996 0.250000 0.581261 O\n0.097810 0.250000 0.912267 O\n0.095699 0.250000 0.246709 O\n0.160017 0.047740 0.093894 O\n0.160017 0.452260 0.093894 O\n0.163666 0.046562 0.429774 O\n0.163666 0.453438 0.429774 O\n0.163671 0.049178 0.759060 O\n0.163671 0.450822 0.759060 O\n0.336029 0.546520 0.593796 O\n0.336029 0.953480 0.593796 O\n0.337907 0.546969 0.261040 O\n0.337907 0.953031 0.261040 O\n0.337419 0.547404 0.927365 O\n0.337419 0.952596 0.927365 O\n0.400548 0.750000 0.413805 O\n0.401634 0.750000 0.079465 O\n0.400261 0.750000 0.745620 O\n0.462372 0.250000 0.402395 O\n0.460584 0.250000 0.069262 O\n0.459865 0.250000 0.733355 O\n0.545003 0.750000 0.266088 O\n0.545001 0.750000 0.931845 O\n0.544044 0.750000 0.598173 O\n0.603802 0.250000 0.253250 O\n0.603623 0.250000 0.920695 O\n0.603025 0.250000 0.585857 O\n0.667987 0.047001 0.073718 O\n0.668907 0.046529 0.405921 O\n0.667985 0.046147 0.738495 O\n0.667985 0.453853 0.738495 O\n0.667987 0.452999 0.073718 O\n0.668907 0.453471 0.405921 O\n0.832011 0.546669 0.905592 O\n0.832011 0.953331 0.905592 O\n0.833643 0.545487 0.239224 O\n0.832140 0.546928 0.572376 O\n0.833643 0.954513 0.239224 O\n0.832140 0.953072 0.572376 O\n0.899254 0.750000 0.752703 O\n0.900304 0.750000 0.419613 O\n0.900799 0.750000 0.086935 O\n0.954628 0.250000 0.765983 O\n0.951787 0.250000 0.098977 O\n0.955185 0.250000 0.434091 O\n",
"nsites": 84,
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"elements": [
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"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.4572237601110243,
"density_atomic": 0.09195805914236034,
"volume": 913.4599053461919,
"volume_molar": 6.548790629298862,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E3F12",
"energy": -633.33193437,
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"updated_at": "2021-11-28T01:35:15.051000Z",
"spacegroup": 6
},
{
"id": "mp-1223410",
"created_at": "2022-09-04T14:41:06.617634Z",
"structure_string": "K1 Na3 Mg4 F12\n1.0\n7.895122 0.000000 0.000000\n0.000000 5.546284 0.000000\n0.000000 0.020352 5.611052\nK Na Mg F\n1 3 4 12\ndirect\n0.500000 0.495591 0.519959 K\n0.500000 0.007231 0.034839 Na\n0.000000 0.501473 0.463111 Na\n0.000000 0.001026 0.971684 Na\n0.244754 0.000059 0.501565 Mg\n0.754433 0.499352 0.997747 Mg\n0.755246 0.000059 0.501565 Mg\n0.245567 0.499352 0.997747 Mg\n0.288304 0.203392 0.795516 F\n0.731424 0.281396 0.280365 F\n0.792065 0.786605 0.213206 F\n0.209635 0.707394 0.708680 F\n0.207935 0.786605 0.213206 F\n0.790365 0.707394 0.708680 F\n0.711696 0.203392 0.795516 F\n0.268576 0.281396 0.280365 F\n0.500000 0.575622 0.000363 F\n0.500000 0.958828 0.471120 F\n0.000000 0.426104 0.011724 F\n0.000000 0.077729 0.533043 F\n",
"nsites": 20,
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"elements": [
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"Mg",
"F"
],
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"density": 2.928201213185466,
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"volume": 245.70004891294087,
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"formula_full": "K1 Na3 Mg4 F12",
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"energy": -104.35763007999998,
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"spacegroup": 6
},
{
"id": "mp-758500",
"created_at": "2022-09-04T14:41:07.438176Z",
"structure_string": "Fe6 O6 F6\n1.0\n14.149378 -0.155756 0.000000\n-0.051901 4.785112 0.000000\n0.000000 0.000000 3.060855\nFe O F\n6 6 6\ndirect\n0.004972 0.012771 0.000000 Fe\n0.177062 0.432017 0.500000 Fe\n0.338069 0.997644 0.000000 Fe\n0.500216 0.562780 0.500000 Fe\n0.671898 0.992544 0.000000 Fe\n0.809090 0.505594 0.500000 Fe\n0.099685 0.292704 0.000000 O\n0.274572 0.177660 0.500000 O\n0.390619 0.802806 0.500000 O\n0.565227 0.713691 0.000000 O\n0.734060 0.818886 0.500000 O\n0.767449 0.303069 0.000000 O\n0.062732 0.803458 0.500000 F\n0.226050 0.687901 0.000000 F\n0.437345 0.308785 0.000000 F\n0.600250 0.207157 0.500000 F\n0.906062 0.696187 0.000000 F\n0.934643 0.184342 0.500000 F\n",
"nsites": 18,
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"elements": [
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"volume": 207.21460220338665,
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"formula_full": "Fe6 O6 F6",
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"updated_at": "2021-11-28T01:35:08.913000Z",
"spacegroup": 6
},
{
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{
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{
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}