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{
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"results": [
{
"id": "mp-772294",
"created_at": "2022-09-04T14:45:11.772937Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.590290 0.000000 0.000000\n0.000000 8.987466 0.000000\n0.000000 0.208320 10.395721\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.496802 0.081514 0.880192 Na\n0.503198 0.081514 0.380192 Na\n0.251334 0.260626 0.624855 Na\n0.749096 0.260632 0.624710 Na\n0.250904 0.260632 0.124710 Na\n0.748666 0.260626 0.124855 Na\n0.752092 0.739922 0.875354 Na\n0.247908 0.739922 0.375354 Na\n0.000483 0.915883 0.619790 Na\n0.999517 0.915883 0.119790 Na\n0.246187 0.728903 0.877356 Li\n0.753813 0.728903 0.377356 Li\n0.999521 0.356373 0.892719 Fe\n0.000479 0.356373 0.392719 Fe\n0.502200 0.646978 0.606729 Fe\n0.497800 0.646978 0.106729 Fe\n0.495647 0.417162 0.849068 P\n0.504353 0.417162 0.349068 P\n0.004109 0.588908 0.649576 P\n0.995891 0.588908 0.149576 P\n0.006700 0.054699 0.866071 C\n0.993300 0.054699 0.366071 C\n0.498136 0.939823 0.635566 C\n0.501864 0.939823 0.135566 C\n0.499896 0.083555 0.643135 O\n0.500104 0.083555 0.143135 O\n0.999452 0.119728 0.977245 O\n0.000548 0.119728 0.477245 O\n0.998718 0.137414 0.761528 O\n0.001282 0.137414 0.261528 O\n0.310731 0.318143 0.890149 O\n0.686528 0.326675 0.893782 O\n0.313472 0.326675 0.393782 O\n0.689269 0.318143 0.390149 O\n0.500144 0.434325 0.699709 O\n0.000378 0.433441 0.588815 O\n0.499856 0.434325 0.199709 O\n0.999622 0.433441 0.088815 O\n0.483844 0.572861 0.909594 O\n0.011954 0.572872 0.799789 O\n0.516156 0.572861 0.409594 O\n0.988046 0.572872 0.299789 O\n0.814636 0.682657 0.608148 O\n0.190340 0.681894 0.603308 O\n0.809660 0.681894 0.103308 O\n0.185364 0.682657 0.108148 O\n0.494463 0.856138 0.739545 O\n0.505537 0.856138 0.239545 O\n0.500719 0.877751 0.523325 O\n0.499281 0.877751 0.023325 O\n0.020961 0.911122 0.859943 O\n0.979039 0.911122 0.359943 O\n",
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"density": 2.93166604860092,
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"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
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"spacegroup": 7
},
{
"id": "mp-1096102",
"created_at": "2022-09-04T14:45:05.496565Z",
"structure_string": "Ti2 Cu1 Re1\n1.0\n-4.759313 5.353092 7.557719\n4.759313 -5.353092 7.557719\n4.759313 5.353092 -7.557719\nTi Cu Re\n2 1 1\ndirect\n0.000000 0.270329 0.270329 Ti\n0.000000 0.729671 0.729671 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.7448710597428033,
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"volume": 770.1932475407559,
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"formula_full": "Ti2 Cu1 Re1",
"formula_reduced": "Ti2CuRe",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:52.368000Z",
"spacegroup": 71
},
{
"id": "mp-771393",
"created_at": "2022-09-04T14:45:13.659888Z",
"structure_string": "Na6 Fe2 B2 As2 O14\n1.0\n6.867736 0.000000 0.000000\n0.000000 5.297286 0.000000\n0.000000 0.177281 9.113690\nNa Fe B As O\n6 2 2 2 14\ndirect\n0.750000 0.244162 0.927328 Na\n0.000400 0.752139 0.756761 Na\n0.499600 0.752139 0.756761 Na\n0.500400 0.247861 0.243239 Na\n0.999600 0.247861 0.243239 Na\n0.250000 0.755838 0.072672 Na\n0.250000 0.221279 0.669854 Fe\n0.750000 0.778721 0.330146 Fe\n0.250000 0.265509 0.937627 B\n0.750000 0.734491 0.062373 B\n0.750000 0.292721 0.576695 As\n0.250000 0.707279 0.423305 As\n0.750000 0.702275 0.915642 O\n0.250000 0.030081 0.868967 O\n0.250000 0.467247 0.833565 O\n0.945772 0.218279 0.687547 O\n0.554228 0.218279 0.687547 O\n0.750000 0.615272 0.536791 O\n0.250000 0.860177 0.587196 O\n0.750000 0.139823 0.412804 O\n0.250000 0.384728 0.463209 O\n0.445772 0.781721 0.312453 O\n0.054228 0.781721 0.312453 O\n0.750000 0.532753 0.166435 O\n0.750000 0.969919 0.131033 O\n0.250000 0.297725 0.084358 O\n",
"nsites": 26,
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],
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"density": 3.230762664036418,
"density_atomic": 0.07841733567810605,
"volume": 331.5593392094695,
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"formula_full": "Na6 Fe2 B2 As2 O14",
"formula_reduced": "Na3FeBAsO7",
"formula_anonymous": "ABCD3E7",
"energy": -171.95976426,
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"updated_at": "2021-11-28T01:36:53.890000Z",
"spacegroup": 11
},
{
"id": "mp-984745",
"created_at": "2022-09-04T14:45:13.809550Z",
"structure_string": "Cs1 Sn1 O3\n1.0\n4.274027 0.000000 0.000000\n0.000000 4.274027 0.000000\n0.000000 0.000000 4.274027\nCs Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 6.372339584282168,
"density_atomic": 0.06404101701803783,
"volume": 78.07496246650327,
"volume_molar": 9.403568276099989,
"formula_full": "Cs1 Sn1 O3",
"formula_reduced": "CsSnO3",
"formula_anonymous": "ABC3",
"energy": -27.40169907,
"energy_per_atom": -5.480339814,
"energy_above_hull": null,
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"energy_uncorrected": -25.34069907,
"band_gap": 0.0,
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"total_magnetization": 1.0001821,
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"updated_at": "2021-11-28T01:36:57.262000Z",
"spacegroup": 221
},
{
"id": "mp-1173905",
"created_at": "2022-09-04T14:45:05.792031Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n1.507058 6.416551 0.000000\n-1.507058 6.416551 0.000000\n0.000000 6.219141 7.700969\nLi Mn Co O\n4 2 2 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.748421 0.748421 0.755921 Li\n0.000000 0.000000 0.000000 Li\n0.251579 0.251579 0.244079 Li\n0.876192 0.876192 0.371679 Mn\n0.123808 0.123808 0.628321 Mn\n0.371978 0.371978 0.881077 Co\n0.628022 0.628022 0.118923 Co\n0.566181 0.566181 0.800042 O\n0.813418 0.813418 0.051430 O\n0.053139 0.053139 0.307214 O\n0.306632 0.306632 0.555743 O\n0.433819 0.433819 0.199958 O\n0.693368 0.693368 0.444257 O\n0.946861 0.946861 0.692786 O\n0.186582 0.186582 0.948570 O\n",
"nsites": 16,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.275721211133955,
"density_atomic": 0.10742688790459391,
"volume": 148.93850424308707,
"volume_molar": 5.605803982098297,
"formula_full": "Li4 Mn2 Co2 O8",
"formula_reduced": "Li2MnCoO4",
"formula_anonymous": "ABC2D4",
"energy": -109.53281457,
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"spacegroup": 12
},
{
"id": "mp-1178246",
"created_at": "2022-09-04T14:45:05.808530Z",
"structure_string": "Gd3 Bi2 O8\n1.0\n1.898952 6.589370 0.000000\n-1.898952 6.589370 0.000000\n0.000000 4.817823 8.343445\nGd Bi O\n3 2 8\ndirect\n0.192132 0.192132 0.231276 Gd\n0.578231 0.578231 0.609300 Gd\n0.022584 0.022584 0.985870 Gd\n0.403716 0.403716 0.368521 Bi\n0.799587 0.799587 0.801919 Bi\n0.395919 0.395919 0.122866 O\n0.995259 0.995259 0.249679 O\n0.610707 0.610707 0.343228 O\n0.198842 0.198842 0.479545 O\n0.384841 0.384841 0.633081 O\n0.976310 0.976310 0.780685 O\n0.623179 0.623179 0.819494 O\n0.211992 0.211992 0.974537 O\n",
"nsites": 13,
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"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Gd-O",
"density": 8.093533112335864,
"density_atomic": 0.06226013638965127,
"volume": 208.80134149787742,
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"formula_full": "Gd3 Bi2 O8",
"formula_reduced": "Gd3(BiO4)2",
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"energy": -126.89412366,
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"spacegroup": 8
},
{
"id": "mp-771508",
"created_at": "2022-09-04T14:45:09.321302Z",
"structure_string": "Li6 Fe3 Sb3 O16\n1.0\n3.059678 5.257761 0.000000\n-3.059678 5.257761 0.000000\n0.000000 0.086398 10.039699\nLi Fe Sb O\n6 3 3 16\ndirect\n0.335072 0.335072 0.498774 Li\n0.332250 0.332250 0.124821 Li\n0.009034 0.009034 0.000879 Li\n0.007077 0.007077 0.495415 Li\n0.657973 0.657973 0.999810 Li\n0.673305 0.673305 0.610778 Li\n0.167642 0.167642 0.782104 Fe\n0.830415 0.334963 0.283654 Fe\n0.334963 0.830415 0.283654 Fe\n0.661659 0.168139 0.784621 Sb\n0.168139 0.661659 0.784621 Sb\n0.829380 0.829380 0.285351 Sb\n0.696177 0.157322 0.390496 O\n0.488267 0.488267 0.673088 O\n0.334823 0.334823 0.899786 O\n0.996973 0.996973 0.676765 O\n0.991328 0.991328 0.177955 O\n0.157322 0.696177 0.390496 O\n0.491580 0.031051 0.675122 O\n0.031051 0.491580 0.675122 O\n0.844594 0.844594 0.895718 O\n0.150865 0.150865 0.378242 O\n0.966609 0.508958 0.177595 O\n0.508958 0.966609 0.177595 O\n0.672660 0.672660 0.401729 O\n0.838594 0.305993 0.890559 O\n0.518073 0.518073 0.186837 O\n0.305993 0.838594 0.890559 O\n",
"nsites": 28,
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"elements": [
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],
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"formula_full": "Li6 Fe3 Sb3 O16",
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"energy": -181.69577233,
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{
"id": "mp-849518",
"created_at": "2022-09-04T14:45:05.957840Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.809476 0.000000 0.000000\n0.526272 5.751268 0.000000\n0.162776 0.136013 15.962067\nMn O F\n12 7 17\ndirect\n0.996060 0.849988 0.412640 Mn\n0.966166 0.170752 0.244848 Mn\n0.999721 0.846012 0.085794 Mn\n0.993314 0.843659 0.748180 Mn\n0.990307 0.173774 0.571015 Mn\n0.981547 0.168001 0.906698 Mn\n0.488002 0.670589 0.591703 Mn\n0.486398 0.672230 0.927522 Mn\n0.487493 0.646026 0.261147 Mn\n0.491411 0.341323 0.085730 Mn\n0.512215 0.348456 0.412276 Mn\n0.492210 0.342352 0.750981 Mn\n0.773983 0.115863 0.134573 O\n0.772877 0.110396 0.461611 O\n0.766103 0.108695 0.796974 O\n0.708560 0.390853 0.308350 O\n0.270788 0.609199 0.038004 O\n0.269485 0.613027 0.363875 O\n0.268441 0.610173 0.702113 O\n0.770492 0.882480 0.306085 F\n0.788998 0.884856 0.638509 F\n0.787235 0.884110 0.974925 F\n0.726534 0.618986 0.152967 F\n0.754084 0.615478 0.481788 F\n0.730209 0.384746 0.646908 F\n0.742514 0.607343 0.814850 F\n0.730641 0.384208 0.983163 F\n0.268650 0.378115 0.191062 F\n0.301867 0.380182 0.521889 F\n0.289274 0.382480 0.862259 F\n0.231213 0.876467 0.196954 F\n0.231071 0.884107 0.517250 F\n0.220518 0.108488 0.350261 F\n0.241657 0.102414 0.020725 F\n0.227776 0.884215 0.851788 F\n0.242183 0.109957 0.684584 F\n",
"nsites": 36,
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"elements": [
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"density": 4.115336108756943,
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"volume": 441.52011766251917,
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"formula_full": "Mn12 O7 F17",
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"formula_anonymous": "A7B12C17",
"energy": -269.51601501,
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"spacegroup": 1
},
{
"id": "mp-1214434",
"created_at": "2022-09-04T14:45:05.972019Z",
"structure_string": "Ba4 C4 O16\n1.0\n5.416883 0.000000 0.000000\n0.000000 7.141740 0.000000\n0.000000 0.000000 8.829941\nBa C O\n4 4 16\ndirect\n0.250000 0.658082 0.185878 Ba\n0.750000 0.341918 0.814122 Ba\n0.750000 0.158082 0.314122 Ba\n0.250000 0.841918 0.685878 Ba\n0.250000 0.201684 0.060422 C\n0.750000 0.798316 0.939578 C\n0.750000 0.701684 0.439578 C\n0.250000 0.298316 0.560422 C\n0.250000 0.371593 0.415553 O\n0.750000 0.628407 0.584447 O\n0.750000 0.871593 0.084447 O\n0.250000 0.128407 0.915553 O\n0.039290 0.307524 0.079632 O\n0.960710 0.692476 0.920368 O\n0.960710 0.807524 0.420368 O\n0.539290 0.692476 0.920368 O\n0.039290 0.192476 0.579632 O\n0.460710 0.307524 0.079632 O\n0.460710 0.192476 0.579632 O\n0.539290 0.807524 0.420368 O\n0.250000 0.054652 0.161793 O\n0.750000 0.945348 0.838207 O\n0.750000 0.554652 0.338207 O\n0.250000 0.445348 0.661793 O\n",
"nsites": 24,
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"elements": [
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"formula_full": "Ba4 C4 O16",
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{
"id": "mp-1187499",
"created_at": "2022-09-04T14:45:17.319500Z",
"structure_string": "Ti1 Mn1 Ir2\n1.0\n0.000000 3.085872 3.085872\n3.085872 0.000000 3.085872\n3.085872 3.085872 0.000000\nTi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.500000 Mn\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
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"volume": 58.77108644723396,
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"formula_full": "Ti1 Mn1 Ir2",
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