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{
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"results": [
{
"id": "mp-1110700",
"created_at": "2022-09-04T14:46:42.597049Z",
"structure_string": "Rb2 Na1 Sb1 Br6\n1.0\n0.000000 5.731248 5.731248\n5.731248 0.000000 5.731248\n5.731248 5.731248 0.000000\nRb Na Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754805 0.245195 0.245195 Br\n0.245195 0.245195 0.754805 Br\n0.245195 0.754805 0.754805 Br\n0.245195 0.754805 0.245195 Br\n0.754805 0.245195 0.754805 Br\n0.754805 0.754805 0.245195 Br\n",
"nsites": 10,
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"elements": [
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"Sb",
"Br"
],
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"density": 3.506698022734248,
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"volume": 376.51094030607504,
"volume_molar": 22.674018802031416,
"formula_full": "Rb2 Na1 Sb1 Br6",
"formula_reduced": "Rb2NaSbBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "mp-1113140",
"created_at": "2022-09-04T14:46:57.135106Z",
"structure_string": "Cs2 In1 As1 F6\n1.0\n0.000000 4.753063 4.753063\n4.753063 0.000000 4.753063\n4.753063 4.753063 0.000000\nCs In As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 As\n0.780654 0.219346 0.219346 F\n0.219346 0.219346 0.780654 F\n0.219346 0.780654 0.780654 F\n0.219346 0.780654 0.219346 F\n0.780654 0.219346 0.780654 F\n0.780654 0.780654 0.219346 F\n",
"nsites": 10,
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"elements": [
"Cs",
"In",
"As",
"F"
],
"chemical_system": "As-Cs-F-In",
"density": 4.403756774816635,
"density_atomic": 0.04656389402226354,
"volume": 214.75867106859044,
"volume_molar": 12.933069466055914,
"formula_full": "Cs2 In1 As1 F6",
"formula_reduced": "Cs2InAsF6",
"formula_anonymous": "ABC2D6",
"energy": -46.23893059,
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"updated_at": "2021-11-28T01:37:52.673000Z",
"spacegroup": 225
},
{
"id": "mp-27017",
"created_at": "2022-09-04T14:46:41.979784Z",
"structure_string": "Li8 Sn8 P8 O32\n1.0\n5.013303 0.000000 0.000000\n0.000000 8.287835 0.000000\n0.000000 0.000000 18.722521\nLi Sn P O\n8 8 8 32\ndirect\n0.947134 0.011196 0.943870 Li\n0.438344 0.174331 0.346132 Li\n0.938344 0.325669 0.846132 Li\n0.447134 0.488804 0.443870 Li\n0.947134 0.511196 0.556130 Li\n0.438344 0.674331 0.153868 Li\n0.938344 0.825669 0.653868 Li\n0.447134 0.988804 0.056130 Li\n0.467082 0.061401 0.776093 Sn\n0.540172 0.159338 0.555119 Sn\n0.040172 0.340662 0.055119 Sn\n0.967082 0.438599 0.276093 Sn\n0.467082 0.561401 0.723907 Sn\n0.540172 0.659338 0.944881 Sn\n0.040172 0.840662 0.444881 Sn\n0.967082 0.938599 0.223907 Sn\n0.944078 0.207510 0.678632 P\n0.442987 0.235378 0.928976 P\n0.942987 0.264622 0.428976 P\n0.444078 0.292490 0.178632 P\n0.944078 0.707510 0.821368 P\n0.442987 0.735378 0.571024 P\n0.942987 0.764622 0.071024 P\n0.444078 0.792490 0.321368 P\n0.814430 0.055094 0.641661 O\n0.305625 0.097250 0.969662 O\n0.876172 0.102021 0.470733 O\n0.385844 0.144768 0.132497 O\n0.249289 0.179822 0.688109 O\n0.746132 0.213355 0.922509 O\n0.814087 0.222009 0.754963 O\n0.319796 0.252949 0.851803 O\n0.819796 0.247051 0.351803 O\n0.314087 0.277991 0.254963 O\n0.246132 0.286645 0.422509 O\n0.749289 0.320178 0.188109 O\n0.885844 0.355232 0.632497 O\n0.376172 0.397979 0.970733 O\n0.805625 0.402750 0.469663 O\n0.314430 0.444906 0.141661 O\n0.814430 0.555094 0.858339 O\n0.305625 0.597250 0.530338 O\n0.876172 0.602021 0.029267 O\n0.385844 0.644768 0.367503 O\n0.249289 0.679822 0.811891 O\n0.746132 0.713355 0.577491 O\n0.814087 0.722009 0.745037 O\n0.319796 0.752949 0.648197 O\n0.819796 0.747051 0.148197 O\n0.314087 0.777991 0.245037 O\n0.246132 0.786645 0.077491 O\n0.749289 0.820178 0.311891 O\n0.885844 0.855232 0.867503 O\n0.376172 0.897979 0.529267 O\n0.805625 0.902750 0.030338 O\n0.314430 0.944906 0.358339 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.7675518498135134,
"density_atomic": 0.07198775841957157,
"volume": 777.9100395599355,
"volume_molar": 8.365506708655536,
"formula_full": "Li8 Sn8 P8 O32",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -387.36482442,
"energy_per_atom": -6.9172290075,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -365.38082442,
"band_gap": 3.4071,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.864000Z",
"spacegroup": 33
},
{
"id": "mp-608439",
"created_at": "2022-09-04T14:46:42.253875Z",
"structure_string": "Pb4 O6\n1.0\n4.893780 0.000000 0.000000\n0.000000 4.823934 0.000000\n0.000000 0.083269 7.032206\nPb O\n4 6\ndirect\n0.250000 0.749755 0.994611 Pb\n0.750000 0.250245 0.005389 Pb\n0.750000 0.758037 0.607050 Pb\n0.250000 0.241963 0.392950 Pb\n0.250000 0.764934 0.705587 O\n0.750000 0.749488 0.960322 O\n0.250000 0.250512 0.039678 O\n0.250000 0.743641 0.284146 O\n0.750000 0.235066 0.294413 O\n0.750000 0.256359 0.715854 O\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pb",
"O"
],
"chemical_system": "O-Pb",
"density": 9.250343170894926,
"density_atomic": 0.060236900438502015,
"volume": 166.01119790699315,
"volume_molar": 9.997428015321303,
"formula_full": "Pb4 O6",
"formula_reduced": "Pb2O3",
"formula_anonymous": "A2B3",
"energy": -57.20012839,
"energy_per_atom": -5.720012839000001,
"energy_above_hull": null,
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"energy_uncorrected": -53.07812839,
"band_gap": 1.0717999999999996,
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"total_magnetization": 0.0016864,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.300000Z",
"spacegroup": 11
},
{
"id": "mp-31097",
"created_at": "2022-09-04T14:46:42.597661Z",
"structure_string": "K4 Al4 H16\n1.0\n5.828044 0.000000 0.000000\n0.000000 7.370185 0.000000\n0.000000 0.000000 8.851716\nK Al H\n4 4 16\ndirect\n0.750000 0.833073 0.821156 K\n0.250000 0.166927 0.178844 K\n0.250000 0.333073 0.678844 K\n0.750000 0.666927 0.321156 K\n0.250000 0.822056 0.567154 Al\n0.750000 0.177944 0.432846 Al\n0.750000 0.322056 0.932846 Al\n0.250000 0.677944 0.067154 Al\n0.976678 0.191076 0.924587 H\n0.476678 0.808924 0.075413 H\n0.023322 0.691076 0.575413 H\n0.523322 0.308924 0.424587 H\n0.023322 0.808924 0.075413 H\n0.523322 0.191076 0.924587 H\n0.976678 0.308924 0.424587 H\n0.476678 0.691076 0.575413 H\n0.250000 0.955492 0.714449 H\n0.750000 0.044508 0.285551 H\n0.750000 0.455492 0.785551 H\n0.250000 0.544508 0.214449 H\n0.750000 0.436338 0.090193 H\n0.250000 0.563662 0.909807 H\n0.250000 0.936338 0.409807 H\n0.750000 0.063662 0.590193 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Al",
"H"
],
"chemical_system": "Al-H-K",
"density": 1.2248143772205187,
"density_atomic": 0.06312226280097417,
"volume": 380.2145064994344,
"volume_molar": 9.540438654723037,
"formula_full": "K4 Al4 H16",
"formula_reduced": "KAlH4",
"formula_anonymous": "ABC4",
"energy": -81.23581132000001,
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"updated_at": "2021-11-28T01:37:38.683000Z",
"spacegroup": 62
},
{
"id": "mp-704101",
"created_at": "2022-09-04T14:46:56.835531Z",
"structure_string": "Mn16 C60 S16 O60\n1.0\n15.693284 0.000000 0.000000\n0.000000 9.421961 0.000000\n0.000000 1.899091 18.325886\nMn C S O\n16 60 16 60\ndirect\n0.612112 0.772418 0.882738 Mn\n0.387888 0.227582 0.117262 Mn\n0.112112 0.227582 0.617262 Mn\n0.555033 0.955593 0.258068 Mn\n0.528641 0.269390 0.391085 Mn\n0.141939 0.703757 0.309564 Mn\n0.055033 0.044407 0.241932 Mn\n0.887888 0.772418 0.382738 Mn\n0.358061 0.703757 0.809564 Mn\n0.971359 0.269390 0.891085 Mn\n0.444967 0.044407 0.741932 Mn\n0.471359 0.730610 0.608915 Mn\n0.944967 0.955593 0.758068 Mn\n0.641939 0.296243 0.190436 Mn\n0.858061 0.296243 0.690436 Mn\n0.028641 0.730610 0.108915 Mn\n0.883077 0.441674 0.620887 C\n0.200126 0.788322 0.379695 C\n0.052672 0.886732 0.773694 C\n0.028184 0.431370 0.910845 C\n0.028605 0.228294 0.543419 C\n0.598600 0.572021 0.881192 C\n0.265787 0.604674 0.781574 C\n0.318320 0.224534 0.201154 C\n0.116923 0.558326 0.379113 C\n0.137095 0.647224 0.102604 C\n0.906991 0.783313 0.798998 C\n0.093009 0.216687 0.201002 C\n0.098600 0.427979 0.618808 C\n0.862905 0.352776 0.897396 C\n0.702753 0.739686 0.946972 C\n0.471395 0.228294 0.043419 C\n0.872005 0.971161 0.386654 C\n0.406991 0.216687 0.701002 C\n0.035921 0.799283 0.012235 C\n0.971395 0.771706 0.456581 C\n0.700126 0.211678 0.120305 C\n0.627995 0.971161 0.886654 C\n0.535921 0.200717 0.487765 C\n0.447328 0.886732 0.273694 C\n0.073684 0.097904 0.332808 C\n0.076065 0.174621 0.885230 C\n0.799874 0.211678 0.620305 C\n0.528184 0.568630 0.589155 C\n0.528605 0.771706 0.956581 C\n0.616923 0.441674 0.120887 C\n0.765787 0.395326 0.718426 C\n0.202753 0.260314 0.553028 C\n0.372005 0.028839 0.113346 C\n0.299874 0.788322 0.879695 C\n0.401400 0.427979 0.118808 C\n0.797247 0.739686 0.446972 C\n0.423935 0.174621 0.385230 C\n0.971816 0.568630 0.089155 C\n0.964079 0.200717 0.987765 C\n0.926316 0.902096 0.667192 C\n0.181680 0.224534 0.701154 C\n0.734213 0.395326 0.218426 C\n0.426316 0.097904 0.832808 C\n0.681680 0.775466 0.798846 C\n0.127995 0.028839 0.613346 C\n0.471816 0.431370 0.410845 C\n0.637095 0.352776 0.397396 C\n0.297247 0.260314 0.053028 C\n0.383077 0.558326 0.879113 C\n0.923935 0.825379 0.114770 C\n0.947328 0.113268 0.226306 C\n0.362905 0.647224 0.602604 C\n0.573684 0.902096 0.167192 C\n0.818320 0.775466 0.298846 C\n0.593009 0.783313 0.298998 C\n0.901400 0.572021 0.381192 C\n0.576065 0.825379 0.614770 C\n0.234213 0.604674 0.281574 C\n0.552672 0.113268 0.726306 C\n0.464079 0.799283 0.512235 C\n0.474739 0.646536 0.735543 S\n0.007465 0.816709 0.299070 S\n0.025261 0.646536 0.235543 S\n0.819399 0.092077 0.773806 S\n0.507465 0.183291 0.200930 S\n0.180601 0.907923 0.226194 S\n0.492535 0.816709 0.799070 S\n0.525261 0.353464 0.264457 S\n0.974739 0.353464 0.764457 S\n0.992535 0.183291 0.700930 S\n0.319399 0.907923 0.726194 S\n0.680601 0.092077 0.273806 S\n0.401692 0.943260 0.637372 S\n0.901692 0.056740 0.862628 S\n0.098308 0.943260 0.137372 S\n0.598308 0.056740 0.362628 S\n0.959532 0.154752 0.048538 O\n0.796020 0.401509 0.904262 O\n0.613014 0.670543 0.325596 O\n0.409920 0.132323 0.890291 O\n0.525918 0.227473 0.001521 O\n0.909920 0.867677 0.609709 O\n0.906709 0.449921 0.381989 O\n0.641099 0.883333 0.614454 O\n0.264483 0.837355 0.926744 O\n0.566580 0.469153 0.575829 O\n0.358901 0.116667 0.385546 O\n0.379350 0.840095 0.285235 O\n0.277897 0.225362 0.253305 O\n0.222103 0.225362 0.753305 O\n0.759938 0.719650 0.986217 O\n0.974082 0.227473 0.501521 O\n0.296020 0.598491 0.595738 O\n0.386986 0.329457 0.674404 O\n0.722103 0.774638 0.746695 O\n0.764483 0.162645 0.573256 O\n0.040468 0.845248 0.951462 O\n0.459532 0.845248 0.451462 O\n0.707138 0.460589 0.734858 O\n0.620650 0.159905 0.714765 O\n0.792862 0.460589 0.234858 O\n0.093291 0.550079 0.618011 O\n0.105090 0.467423 0.426083 O\n0.406709 0.550079 0.118011 O\n0.292862 0.539411 0.265142 O\n0.894910 0.532577 0.573917 O\n0.359895 0.910019 0.107069 O\n0.777897 0.774638 0.246695 O\n0.141099 0.116667 0.885546 O\n0.590080 0.867677 0.109709 O\n0.066580 0.530847 0.924171 O\n0.640105 0.089981 0.892931 O\n0.259938 0.280350 0.513783 O\n0.474082 0.772527 0.998479 O\n0.433420 0.530847 0.424171 O\n0.113014 0.329457 0.174404 O\n0.879350 0.159905 0.214765 O\n0.240062 0.280350 0.013783 O\n0.203980 0.598491 0.095738 O\n0.886986 0.670543 0.825596 O\n0.859895 0.089981 0.392931 O\n0.933420 0.469153 0.075829 O\n0.090080 0.132323 0.390291 O\n0.703980 0.401509 0.404262 O\n0.540468 0.154752 0.548538 O\n0.735517 0.162645 0.073256 O\n0.394910 0.467423 0.926083 O\n0.140105 0.910019 0.607069 O\n0.207138 0.539411 0.765142 O\n0.235517 0.837355 0.426744 O\n0.025918 0.772527 0.498479 O\n0.593291 0.449921 0.881989 O\n0.740062 0.719650 0.486217 O\n0.120650 0.840095 0.785235 O\n0.605090 0.532577 0.073917 O\n0.858901 0.883333 0.114454 O\n",
"nsites": 152,
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"elements": [
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"C",
"S",
"O"
],
"chemical_system": "C-Mn-O-S",
"density": 1.882967139007817,
"density_atomic": 0.05609491197711579,
"volume": 2709.693172564549,
"volume_molar": 10.73562743525966,
"formula_full": "Mn16 C60 S16 O60",
"formula_reduced": "Mn4C15S4O15",
"formula_anonymous": "A4B4C15D15",
"energy": -1174.21008829,
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"updated_at": "2021-11-28T01:37:46.699000Z",
"spacegroup": 14
},
{
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