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{
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"results": [
{
"id": "mp-1228444",
"created_at": "2022-09-04T14:42:22.088853Z",
"structure_string": "Ba2 Fe2 P6 H4 O22\n1.0\n0.076435 -0.004311 6.973898\n7.740220 -0.030843 -0.844884\n-2.781081 8.205139 -1.747270\nBa Fe P H O\n2 2 6 4 22\ndirect\n0.330300 0.169050 0.837826 Ba\n0.668393 0.830435 0.156333 Ba\n0.493578 0.498485 0.495463 Fe\n0.002519 0.501461 0.003625 Fe\n0.779023 0.202771 0.626874 P\n0.216409 0.803247 0.376350 P\n0.898434 0.739127 0.768338 P\n0.094909 0.249868 0.223877 P\n0.290478 0.644008 0.801608 P\n0.707986 0.354207 0.195395 P\n0.652069 0.948160 0.661590 H\n0.346823 0.050690 0.334869 H\n0.981559 0.012559 0.499605 H\n0.995424 0.994168 0.982870 H\n0.373911 0.496644 0.688674 O\n0.623554 0.501035 0.308645 O\n0.851686 0.659202 0.898339 O\n0.146523 0.334198 0.096560 O\n0.661726 0.331356 0.565231 O\n0.332004 0.671635 0.438127 O\n0.067107 0.642836 0.694874 O\n0.931007 0.354584 0.300731 O\n0.845688 0.071234 0.482762 O\n0.144463 0.935128 0.512040 O\n0.719147 0.721130 0.630833 O\n0.276472 0.272500 0.362420 O\n0.625437 0.075333 0.678522 O\n0.374469 0.924169 0.321488 O\n0.260931 0.583666 0.949827 O\n0.738542 0.415743 0.047773 O\n0.410061 0.834048 0.859654 O\n0.586131 0.165037 0.136239 O\n0.955286 0.295723 0.773524 O\n0.046208 0.702665 0.224011 O\n0.990910 0.945162 0.850487 O\n0.999832 0.048734 0.139615 O\n",
"nsites": 36,
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"elements": [
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"P",
"H",
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],
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"density": 3.4810342727061663,
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"volume": 442.7767044954667,
"volume_molar": 7.406843443668403,
"formula_full": "Ba2 Fe2 P6 H4 O22",
"formula_reduced": "BaFeP3H2O11",
"formula_anonymous": "ABC2D3E11",
"energy": -265.95099481,
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"energy_uncorrected": -246.32499481,
"band_gap": 2.6171,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:47.204000Z",
"spacegroup": 1
},
{
"id": "mp-3858",
"created_at": "2022-09-04T14:39:20.826428Z",
"structure_string": "Na4 Ta4 O12\n1.0\n5.529651 0.000000 0.000000\n0.000000 5.583934 0.000000\n0.000000 0.000000 7.869730\nNa Ta O\n4 4 12\ndirect\n0.997096 0.980016 0.750000 Na\n0.002904 0.019984 0.250000 Na\n0.502904 0.480016 0.750000 Na\n0.497096 0.519984 0.250000 Na\n0.500000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.000000 0.500000 0.000000 Ta\n0.214900 0.784532 0.469055 O\n0.785100 0.215468 0.969055 O\n0.285100 0.284532 0.469055 O\n0.714900 0.715468 0.969055 O\n0.214900 0.784532 0.030945 O\n0.785100 0.215468 0.530945 O\n0.285100 0.284532 0.030945 O\n0.714900 0.715468 0.530945 O\n0.062398 0.511199 0.750000 O\n0.937602 0.488801 0.250000 O\n0.437602 0.011199 0.750000 O\n0.562398 0.988801 0.250000 O\n",
"nsites": 20,
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"elements": [
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"Ta",
"O"
],
"chemical_system": "Na-O-Ta",
"density": 6.886542431864802,
"density_atomic": 0.08230612675261405,
"volume": 242.99527616107628,
"volume_molar": 7.316758785285369,
"formula_full": "Na4 Ta4 O12",
"formula_reduced": "NaTaO3",
"formula_anonymous": "ABC3",
"energy": -173.46997127000003,
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"total_magnetization": 3.04e-05,
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"updated_at": "2021-11-28T01:34:41.591000Z",
"spacegroup": 62
},
{
"id": "mp-756840",
"created_at": "2022-09-04T14:39:19.686354Z",
"structure_string": "Li4 Co4 B4 O12\n1.0\n2.075589 3.855833 2.504227\n-6.444395 0.060894 -0.048178\n-1.946209 -4.181027 7.569473\nLi Co B O\n4 4 4 12\ndirect\n0.734517 0.656145 0.321301 Li\n0.234539 0.656077 0.821325 Li\n0.765483 0.343857 0.178700 Li\n0.265444 0.343944 0.678679 Li\n0.806977 0.824833 0.627266 Co\n0.693022 0.175167 0.872744 Co\n0.307046 0.824838 0.127245 Co\n0.192908 0.175116 0.372767 Co\n0.283503 0.747035 0.466018 B\n0.783531 0.747015 0.965955 B\n0.216493 0.252972 0.033976 B\n0.716491 0.253004 0.534022 B\n0.407303 0.732019 0.335374 O\n0.907292 0.731937 0.835314 O\n0.092679 0.267975 0.164640 O\n0.592704 0.268051 0.664693 O\n0.053392 0.819760 0.453438 O\n0.553451 0.819803 0.953391 O\n0.446614 0.180218 0.046569 O\n0.946588 0.180207 0.546604 O\n0.880543 0.690664 0.109936 O\n0.380481 0.690694 0.609974 O\n0.619461 0.309352 0.390045 O\n0.119539 0.309318 0.890023 O\n",
"nsites": 24,
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"elements": [
"Li",
"Co",
"B",
"O"
],
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"density": 3.225432100609498,
"density_atomic": 0.09347197898359474,
"volume": 256.76144081866755,
"volume_molar": 6.442723076460107,
"formula_full": "Li4 Co4 B4 O12",
"formula_reduced": "LiCoBO3",
"formula_anonymous": "ABCD3",
"energy": -176.37130347,
"energy_per_atom": -7.348804311249999,
"energy_above_hull": null,
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"energy_uncorrected": -161.57530347,
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"total_magnetization": 4.4e-06,
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"updated_at": "2021-11-28T01:34:25.017000Z",
"spacegroup": 2
},
{
"id": "mp-772300",
"created_at": "2022-09-04T14:47:38.088132Z",
"structure_string": "Li16 Cr12 P16 O60\n1.0\n6.422957 0.000000 0.000000\n0.000000 10.573264 0.000000\n0.000000 0.000000 18.162806\nLi Cr P O\n16 12 16 60\ndirect\n0.817205 0.519637 0.508859 Li\n0.697011 0.949500 0.531733 Li\n0.451239 0.190966 0.592083 Li\n0.850147 0.756380 0.702555 Li\n0.350147 0.256380 0.797445 Li\n0.951239 0.690966 0.907917 Li\n0.197011 0.449500 0.968267 Li\n0.317205 0.019637 0.991141 Li\n0.817205 0.980363 0.008859 Li\n0.697011 0.550500 0.031733 Li\n0.451239 0.309034 0.092083 Li\n0.850147 0.743620 0.202555 Li\n0.350147 0.243620 0.297445 Li\n0.951239 0.809034 0.407917 Li\n0.197011 0.050500 0.468267 Li\n0.317205 0.480363 0.491141 Li\n0.097668 0.508461 0.635140 Cr\n0.102531 0.004318 0.659001 Cr\n0.835275 0.258134 0.748471 Cr\n0.335275 0.758134 0.751529 Cr\n0.602531 0.504318 0.840999 Cr\n0.597668 0.008461 0.864860 Cr\n0.097668 0.991539 0.135140 Cr\n0.102531 0.495682 0.159001 Cr\n0.835275 0.241866 0.248471 Cr\n0.335275 0.741866 0.251529 Cr\n0.602531 0.995682 0.340999 Cr\n0.597668 0.491539 0.364860 Cr\n0.127587 0.769368 0.547826 P\n0.952672 0.243833 0.559099 P\n0.594404 0.515225 0.674140 P\n0.600602 0.998814 0.700862 P\n0.100602 0.498814 0.799138 P\n0.094404 0.015225 0.825860 P\n0.452672 0.743833 0.940901 P\n0.627587 0.269368 0.952174 P\n0.127587 0.730632 0.047826 P\n0.952672 0.256167 0.059099 P\n0.594404 0.984775 0.174140 P\n0.600602 0.501186 0.200862 P\n0.100602 0.001186 0.299138 P\n0.094404 0.484775 0.325860 P\n0.452672 0.756167 0.440901 P\n0.627587 0.230632 0.452174 P\n0.994433 0.869819 0.508326 O\n0.369616 0.803492 0.522476 O\n0.089525 0.632630 0.523201 O\n0.056546 0.372932 0.546241 O\n0.119727 0.142448 0.575999 O\n0.769661 0.242244 0.612294 O\n0.407332 0.486659 0.624364 O\n0.119759 0.784916 0.631359 O\n0.787556 0.533317 0.625080 O\n0.416145 0.026169 0.649466 O\n0.788827 0.970691 0.650246 O\n0.618076 0.407751 0.734223 O\n0.575214 0.639834 0.720169 O\n0.073721 0.383848 0.746913 O\n0.123221 0.612823 0.744405 O\n0.623221 0.112823 0.755595 O\n0.573721 0.883848 0.753087 O\n0.075214 0.139834 0.779831 O\n0.118076 0.907751 0.765777 O\n0.288827 0.470691 0.849754 O\n0.916145 0.526169 0.850534 O\n0.287556 0.033317 0.874920 O\n0.619759 0.284916 0.868641 O\n0.907332 0.986659 0.875636 O\n0.269661 0.742244 0.887706 O\n0.619727 0.642448 0.924001 O\n0.556546 0.872932 0.953759 O\n0.589525 0.132630 0.976799 O\n0.869616 0.303492 0.977524 O\n0.494433 0.369819 0.991674 O\n0.994433 0.630181 0.008326 O\n0.369616 0.696508 0.022476 O\n0.089525 0.867370 0.023201 O\n0.056546 0.127068 0.046241 O\n0.119727 0.357552 0.075999 O\n0.769661 0.257756 0.112294 O\n0.407332 0.013341 0.124364 O\n0.119759 0.715084 0.131359 O\n0.787556 0.966683 0.125080 O\n0.416145 0.473831 0.149466 O\n0.788827 0.529309 0.150246 O\n0.618076 0.092249 0.234223 O\n0.575214 0.860166 0.220169 O\n0.073721 0.116152 0.246913 O\n0.123221 0.887177 0.244405 O\n0.623221 0.387177 0.255595 O\n0.573721 0.616152 0.253087 O\n0.075214 0.360166 0.279831 O\n0.118076 0.592249 0.265777 O\n0.288827 0.029309 0.349754 O\n0.916145 0.973831 0.350534 O\n0.287556 0.466683 0.374920 O\n0.619759 0.215084 0.368641 O\n0.907332 0.513341 0.375636 O\n0.269661 0.757756 0.387706 O\n0.619727 0.857552 0.424001 O\n0.556546 0.627068 0.453759 O\n0.589525 0.367370 0.476799 O\n0.869616 0.196508 0.477524 O\n0.494433 0.130181 0.491674 O\n",
"nsites": 104,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.949007694298178,
"density_atomic": 0.08431528347456452,
"volume": 1233.4655795989086,
"volume_molar": 7.142407060538089,
"formula_full": "Li16 Cr12 P16 O60",
"formula_reduced": "Li4Cr3P4O15",
"formula_anonymous": "A3B4C4D15",
"energy": -796.67703582,
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"updated_at": "2021-11-28T01:38:09.780000Z",
"spacegroup": 33
},
{
"id": "mp-1220936",
"created_at": "2022-09-04T14:41:35.961944Z",
"structure_string": "Na4 Sc4 Sn4 O16\n1.0\n3.175284 0.000000 0.000000\n0.000000 9.630136 0.000000\n0.000000 0.000000 11.326776\nNa Sc Sn O\n4 4 4 16\ndirect\n0.500000 0.254333 0.896769 Na\n0.500000 0.754333 0.103231 Na\n0.000000 0.742407 0.600660 Na\n0.000000 0.242407 0.399340 Na\n0.500000 0.430683 0.136003 Sc\n0.500000 0.930683 0.863997 Sc\n0.500000 0.419860 0.643433 Sc\n0.500000 0.919860 0.356567 Sc\n0.000000 0.561933 0.363329 Sn\n0.000000 0.061933 0.636671 Sn\n0.000000 0.583158 0.853966 Sn\n0.000000 0.083158 0.146034 Sn\n0.500000 0.202538 0.597252 O\n0.500000 0.702538 0.402748 O\n0.000000 0.790881 0.906483 O\n0.000000 0.290881 0.093517 O\n0.500000 0.121919 0.266045 O\n0.500000 0.621919 0.733955 O\n0.000000 0.889252 0.232845 O\n0.000000 0.389252 0.767155 O\n0.500000 0.421538 0.327347 O\n0.500000 0.921538 0.672653 O\n0.000000 0.572358 0.178910 O\n0.000000 0.072358 0.821090 O\n0.500000 0.024367 0.034415 O\n0.500000 0.524367 0.965585 O\n0.000000 0.984772 0.465341 O\n0.000000 0.484772 0.534659 O\n",
"nsites": 28,
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],
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"formula_full": "Na4 Sc4 Sn4 O16",
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"spacegroup": 26
},
{
"id": "mp-1041863",
"created_at": "2022-09-04T14:39:24.450274Z",
"structure_string": "Mn8 Zn8 Si16 O48\n1.0\n5.339660 0.000000 0.000000\n0.000000 9.207512 0.000000\n0.000000 0.000000 18.770252\nMn Zn Si O\n8 8 16 48\ndirect\n0.379897 0.988138 0.876832 Mn\n0.620103 0.011862 0.123168 Mn\n0.879897 0.011862 0.623168 Mn\n0.120103 0.988138 0.376832 Mn\n0.379897 0.488138 0.623168 Mn\n0.620103 0.511862 0.376832 Mn\n0.879897 0.511862 0.876832 Mn\n0.120103 0.488138 0.123168 Mn\n0.616155 0.148075 0.375126 Zn\n0.383845 0.851925 0.624874 Zn\n0.616155 0.648075 0.124874 Zn\n0.116155 0.851925 0.124874 Zn\n0.883845 0.148075 0.875126 Zn\n0.383845 0.351925 0.875126 Zn\n0.116155 0.351925 0.375126 Zn\n0.883845 0.648075 0.624874 Zn\n0.562461 0.662001 0.771359 Si\n0.707792 0.835224 0.475337 Si\n0.792208 0.835224 0.975337 Si\n0.937539 0.162001 0.228641 Si\n0.062461 0.337999 0.728641 Si\n0.437539 0.837999 0.271359 Si\n0.207792 0.664776 0.475337 Si\n0.707792 0.335224 0.024663 Si\n0.792208 0.335224 0.524663 Si\n0.937539 0.662001 0.271359 Si\n0.437539 0.337999 0.228641 Si\n0.562461 0.162001 0.728641 Si\n0.292208 0.164776 0.524663 Si\n0.062461 0.837999 0.771359 Si\n0.292208 0.664776 0.975337 Si\n0.207792 0.164776 0.024663 Si\n0.936317 0.504713 0.309856 O\n0.290756 0.016451 0.064586 O\n0.063683 0.495287 0.690144 O\n0.707280 0.338094 0.937120 O\n0.207280 0.161906 0.937120 O\n0.919209 0.210909 0.050828 O\n0.942567 0.662925 0.183999 O\n0.057433 0.837075 0.683999 O\n0.707280 0.838094 0.562880 O\n0.942567 0.162925 0.316001 O\n0.436317 0.495287 0.190144 O\n0.792720 0.338094 0.437120 O\n0.709244 0.983549 0.935414 O\n0.442567 0.837075 0.183999 O\n0.563683 0.004713 0.690144 O\n0.290756 0.516451 0.435414 O\n0.436317 0.995287 0.309856 O\n0.169066 0.765940 0.300829 O\n0.330934 0.765940 0.800829 O\n0.580791 0.710909 0.949172 O\n0.792720 0.838094 0.062880 O\n0.557433 0.662925 0.683999 O\n0.790756 0.483549 0.064586 O\n0.169066 0.265940 0.199171 O\n0.292720 0.161906 0.437120 O\n0.557433 0.162925 0.816001 O\n0.709244 0.483549 0.564586 O\n0.207280 0.661906 0.562880 O\n0.209244 0.516451 0.935414 O\n0.669066 0.734060 0.300829 O\n0.063683 0.995287 0.809856 O\n0.830934 0.734060 0.800829 O\n0.830934 0.234060 0.699171 O\n0.790756 0.983549 0.435414 O\n0.292720 0.661906 0.062880 O\n0.209244 0.016451 0.564586 O\n0.330934 0.265940 0.699171 O\n0.080791 0.789091 0.949172 O\n0.419209 0.789091 0.449172 O\n0.669066 0.234060 0.199171 O\n0.419209 0.289091 0.050828 O\n0.580791 0.210909 0.550828 O\n0.080791 0.289091 0.550828 O\n0.442567 0.337075 0.316001 O\n0.563683 0.504713 0.809856 O\n0.919209 0.710909 0.449172 O\n0.057433 0.337075 0.816001 O\n0.936317 0.004713 0.190144 O\n",
"nsites": 80,
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"elements": [
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"chemical_system": "Mn-O-Si-Zn",
"density": 3.922858207887908,
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"volume": 922.8391303573669,
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"formula_full": "Mn8 Zn8 Si16 O48",
"formula_reduced": "MnZn(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -623.90296218,
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"spacegroup": 61
},
{
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