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{
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"results": [
{
"id": "mp-765484",
"created_at": "2022-09-04T14:40:10.028412Z",
"structure_string": "Mn4 H24 S4 O24\n1.0\n8.992802 0.000000 0.000000\n0.000000 6.726766 0.000000\n0.000000 5.817266 8.766541\nMn H S O\n4 24 4 24\ndirect\n0.256200 0.709629 0.359587 Mn\n0.756200 0.290371 0.140413 Mn\n0.243800 0.709629 0.859587 Mn\n0.743800 0.290371 0.640413 Mn\n0.695437 0.814027 0.225368 H\n0.321930 0.012138 0.029500 H\n0.545984 0.962920 0.151296 H\n0.985751 0.015832 0.130748 H\n0.013345 0.276680 0.978513 H\n0.513345 0.723320 0.521487 H\n0.824075 0.831174 0.397987 H\n0.324075 0.168826 0.102013 H\n0.485751 0.984168 0.369252 H\n0.045984 0.037080 0.348704 H\n0.821930 0.987862 0.470500 H\n0.195437 0.185973 0.274632 H\n0.804563 0.814027 0.725368 H\n0.178070 0.012138 0.529500 H\n0.954016 0.962920 0.651296 H\n0.514249 0.015832 0.630748 H\n0.675925 0.831174 0.897987 H\n0.175925 0.168826 0.602013 H\n0.486655 0.276680 0.478513 H\n0.986655 0.723320 0.021487 H\n0.014249 0.984168 0.869252 H\n0.454016 0.037080 0.848704 H\n0.678070 0.987862 0.970500 H\n0.304563 0.185973 0.774632 H\n0.069841 0.493496 0.676092 S\n0.569841 0.506504 0.823908 S\n0.430159 0.493496 0.176092 S\n0.930159 0.506504 0.323908 S\n0.960239 0.283420 0.735094 O\n0.199906 0.432871 0.602661 O\n0.655901 0.969376 0.139664 O\n0.338612 0.004495 0.125958 O\n0.638535 0.549079 0.675764 O\n0.138535 0.450921 0.824236 O\n0.454282 0.814274 0.426331 O\n0.954282 0.185726 0.073669 O\n0.838612 0.995505 0.374042 O\n0.699906 0.567129 0.897339 O\n0.155901 0.030624 0.360336 O\n0.460239 0.716580 0.764906 O\n0.539761 0.283420 0.235094 O\n0.844099 0.969376 0.639664 O\n0.300094 0.432871 0.102661 O\n0.161388 0.004495 0.625958 O\n0.045718 0.814274 0.926331 O\n0.545718 0.185726 0.573669 O\n0.861465 0.549079 0.175764 O\n0.361465 0.450921 0.324236 O\n0.661388 0.995505 0.874042 O\n0.344099 0.030624 0.860336 O\n0.800094 0.567129 0.397339 O\n0.039761 0.716580 0.264906 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
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"density": 2.367824194510013,
"density_atomic": 0.10559865992581115,
"volume": 530.3097599850516,
"volume_molar": 5.702857180413922,
"formula_full": "Mn4 H24 S4 O24",
"formula_reduced": "MnH6SO6",
"formula_anonymous": "ABC6D6",
"energy": -336.30774165,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:50.863000Z",
"spacegroup": 14
},
{
"id": "mp-1190669",
"created_at": "2022-09-04T14:40:15.600494Z",
"structure_string": "K4 Ti4 I12 O1\n1.0\n-6.937170 6.937170 4.107874\n6.937170 -6.937170 4.107874\n6.937170 6.937170 -4.107874\nK Ti I O\n4 4 12 1\ndirect\n0.818679 0.584278 0.402957 K\n0.181321 0.415722 0.597043 K\n0.415722 0.818679 0.234401 K\n0.584278 0.181321 0.765599 K\n0.141465 0.028556 0.170020 Ti\n0.858535 0.971444 0.829980 Ti\n0.971444 0.141465 0.112909 Ti\n0.028556 0.858535 0.887091 Ti\n0.062761 0.650589 0.713350 I\n0.937239 0.349411 0.286650 I\n0.349411 0.062761 0.412172 I\n0.650589 0.937239 0.587828 I\n0.873993 0.931618 0.289466 I\n0.642151 0.584527 0.710534 I\n0.584527 0.873993 0.942376 I\n0.931618 0.642151 0.057624 I\n0.126007 0.068382 0.710534 I\n0.357849 0.415473 0.289466 I\n0.415473 0.126007 0.057624 I\n0.068382 0.357849 0.942376 I\n0.000000 0.000000 0.000000 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
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"I",
"O"
],
"chemical_system": "I-K-O-Ti",
"density": 3.961990635614677,
"density_atomic": 0.026556908343475252,
"volume": 790.7546966083299,
"volume_molar": 22.676362331459323,
"formula_full": "K4 Ti4 I12 O1",
"formula_reduced": "K4Ti4I12O",
"formula_anonymous": "AB4C4D12",
"energy": -89.81975817999998,
"energy_per_atom": -4.277131341904761,
"energy_above_hull": null,
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"energy_uncorrected": -84.58475818,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.693000Z",
"spacegroup": 87
},
{
"id": "mp-11715",
"created_at": "2022-09-04T14:40:07.617820Z",
"structure_string": "Mg1 Sn1 B2 O6\n1.0\n5.239886 -2.384429 0.000000\n5.239886 2.384429 0.000000\n4.154844 0.000000 3.984869\nMg Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sn\n0.752396 0.752396 0.752396 B\n0.247604 0.247604 0.247604 B\n0.461652 0.749932 0.043215 O\n0.749932 0.043215 0.461652 O\n0.956785 0.538348 0.250068 O\n0.538348 0.250068 0.956785 O\n0.250068 0.956785 0.538348 O\n0.043215 0.461652 0.749932 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"B",
"O"
],
"chemical_system": "B-Mg-O-Sn",
"density": 4.346391961451639,
"density_atomic": 0.10042682249872673,
"volume": 99.57499153303179,
"volume_molar": 5.996546151877256,
"formula_full": "Mg1 Sn1 B2 O6",
"formula_reduced": "MgSn(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -75.80707184,
"energy_per_atom": -7.580707184,
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"updated_at": "2021-11-28T01:34:45.988000Z",
"spacegroup": 148
},
{
"id": "mp-560921",
"created_at": "2022-09-04T14:40:13.757936Z",
"structure_string": "Na4 Al4 As8 O28\n1.0\n8.283556 0.000000 0.000000\n0.000000 7.033492 0.000000\n0.000000 2.953324 9.239698\nNa Al As O\n4 4 8 28\ndirect\n0.138737 0.806295 0.528837 Na\n0.361263 0.806295 0.028837 Na\n0.861263 0.193705 0.471163 Na\n0.638737 0.193705 0.971163 Na\n0.275424 0.279549 0.505959 Al\n0.724576 0.720451 0.494041 Al\n0.775424 0.720451 0.994041 Al\n0.224576 0.279549 0.005959 Al\n0.036810 0.057533 0.798273 As\n0.463190 0.057533 0.298273 As\n0.963190 0.942467 0.201727 As\n0.412438 0.513998 0.708030 As\n0.912438 0.486002 0.791970 As\n0.536810 0.942467 0.701727 As\n0.587562 0.486002 0.291970 As\n0.087562 0.513998 0.208030 As\n0.901785 0.532235 0.134608 O\n0.893568 0.901328 0.374535 O\n0.374352 0.767688 0.712830 O\n0.591809 0.626339 0.115058 O\n0.756464 0.521050 0.897537 O\n0.256464 0.478950 0.602463 O\n0.874352 0.232312 0.787170 O\n0.315708 0.072753 0.417112 O\n0.091809 0.373661 0.384942 O\n0.393568 0.098672 0.125465 O\n0.243536 0.478950 0.102463 O\n0.625648 0.232312 0.287170 O\n0.684292 0.927247 0.582888 O\n0.815708 0.927247 0.082888 O\n0.558504 0.833638 0.353419 O\n0.184292 0.072753 0.917112 O\n0.606432 0.901328 0.874535 O\n0.125648 0.767688 0.212830 O\n0.441496 0.166362 0.646581 O\n0.908191 0.626339 0.615058 O\n0.098215 0.467765 0.865392 O\n0.941496 0.833638 0.853419 O\n0.058504 0.166362 0.146581 O\n0.106432 0.098672 0.625465 O\n0.598215 0.532235 0.634608 O\n0.408191 0.373661 0.884942 O\n0.743536 0.521050 0.397537 O\n0.401785 0.467765 0.365392 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"Al",
"As",
"O"
],
"chemical_system": "Al-As-Na-O",
"density": 3.847281551168888,
"density_atomic": 0.08173481605218362,
"volume": 538.3262864616736,
"volume_molar": 7.3679015270006385,
"formula_full": "Na4 Al4 As8 O28",
"formula_reduced": "NaAlAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -292.81172671,
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"spacegroup": 14
},
{
"id": "mp-1238889",
"created_at": "2022-09-04T14:40:10.071673Z",
"structure_string": "Ti8 Cr8 Cu8 S32\n1.0\n11.417518 0.000000 0.000000\n0.000000 6.975785 0.000000\n0.000000 0.000000 11.942465\nTi Cr Cu S\n8 8 8 32\ndirect\n0.089528 0.884732 0.682977 Ti\n0.910472 0.115268 0.182977 Ti\n0.410472 0.884732 0.182977 Ti\n0.589528 0.115268 0.682977 Ti\n0.134029 0.376759 0.332243 Ti\n0.865971 0.623241 0.832243 Ti\n0.365971 0.376759 0.832243 Ti\n0.634029 0.623241 0.332243 Ti\n0.157385 0.617783 0.951827 Cr\n0.842615 0.382217 0.451827 Cr\n0.342615 0.617783 0.451827 Cr\n0.657385 0.382217 0.951827 Cr\n0.139669 0.126189 0.975103 Cr\n0.860331 0.873811 0.475103 Cr\n0.360331 0.126189 0.475103 Cr\n0.639669 0.873811 0.975103 Cr\n0.109487 0.373804 0.687101 Cu\n0.890513 0.626196 0.187101 Cu\n0.390513 0.373804 0.187101 Cu\n0.609487 0.626196 0.687101 Cu\n0.122737 0.888508 0.323557 Cu\n0.877263 0.111492 0.823557 Cu\n0.377263 0.888508 0.823557 Cu\n0.622737 0.111492 0.323557 Cu\n0.025801 0.860119 0.883506 S\n0.974199 0.139881 0.383506 S\n0.474199 0.860119 0.383506 S\n0.525801 0.139881 0.883506 S\n0.036041 0.366927 0.141267 S\n0.963959 0.633073 0.641267 S\n0.463959 0.366927 0.641267 S\n0.536041 0.633073 0.141267 S\n0.023936 0.389083 0.875845 S\n0.976064 0.610917 0.375845 S\n0.476064 0.389083 0.375845 S\n0.523936 0.610917 0.875845 S\n0.033852 0.871885 0.142759 S\n0.966148 0.128115 0.642759 S\n0.466148 0.871885 0.642759 S\n0.533852 0.128115 0.142759 S\n0.215754 0.877028 0.518709 S\n0.784246 0.122972 0.018709 S\n0.284246 0.877028 0.018709 S\n0.715754 0.122972 0.518709 S\n0.217288 0.368700 0.517038 S\n0.782712 0.631300 0.017038 S\n0.282712 0.368700 0.017038 S\n0.717288 0.631300 0.517038 S\n0.230442 0.122028 0.790153 S\n0.769558 0.877972 0.290152 S\n0.269558 0.122028 0.290152 S\n0.730442 0.877972 0.790153 S\n0.242428 0.632934 0.774916 S\n0.757572 0.367066 0.274916 S\n0.257572 0.632934 0.274916 S\n0.742428 0.367066 0.774916 S\n",
"nsites": 56,
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Ti",
"density": 4.073528293172134,
"density_atomic": 0.05887477468769183,
"volume": 951.1713683331883,
"volume_molar": 10.228728333900477,
"formula_full": "Ti8 Cr8 Cu8 S32",
"formula_reduced": "TiCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -358.0519473,
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"updated_at": "2021-11-28T01:34:48.985000Z",
"spacegroup": 29
},
{
"id": "mp-1239224",
"created_at": "2022-09-04T14:40:10.074115Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.586541 0.000000 -0.027769\n0.000000 3.556520 0.000000\n-0.052836 0.000000 13.070204\nZr Cr Cu S\n4 4 4 16\ndirect\n0.387000 0.750000 0.569281 Zr\n0.841057 0.750000 0.341856 Zr\n0.347614 0.750000 0.159549 Zr\n0.662842 0.250000 0.841362 Zr\n0.113261 0.250000 0.058316 Cr\n0.893924 0.750000 0.939964 Cr\n0.608574 0.250000 0.439037 Cr\n0.148954 0.250000 0.664319 Cr\n0.069833 0.750000 0.467547 Cu\n0.908428 0.250000 0.519813 Cu\n0.396463 0.250000 0.978643 Cu\n0.601734 0.750000 0.019821 Cu\n0.009704 0.750000 0.631275 S\n0.000535 0.250000 0.359096 S\n0.504902 0.250000 0.126511 S\n0.502660 0.750000 0.867472 S\n0.019693 0.250000 0.893984 S\n0.986777 0.750000 0.104388 S\n0.481897 0.750000 0.384405 S\n0.535963 0.250000 0.616639 S\n0.217953 0.250000 0.226805 S\n0.792068 0.750000 0.773221 S\n0.265531 0.750000 0.728156 S\n0.707680 0.250000 0.276136 S\n0.248025 0.750000 0.991831 S\n0.759431 0.250000 0.008881 S\n0.241961 0.250000 0.503583 S\n0.745535 0.750000 0.508107 S\n",
"nsites": 28,
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"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.1317164959703945,
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"volume": 538.58867414859,
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"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -186.47086639,
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"updated_at": "2021-11-28T01:34:58.058000Z",
"spacegroup": 6
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{
"id": "mp-1175263",
"created_at": "2022-09-04T14:40:13.828325Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.970332 0.000000 0.000000\n1.478358 6.323739 0.000000\n0.740233 2.909559 11.640655\nLi Mn Co O\n7 4 1 12\ndirect\n0.020390 0.981386 0.253384 Li\n0.337308 0.330463 0.584955 Li\n0.654128 0.672605 0.408436 Li\n0.996106 0.998736 0.746700 Li\n0.675753 0.665558 0.925345 Li\n0.315840 0.350375 0.080973 Li\n0.667592 0.664813 0.167550 Li\n0.012932 0.987508 0.006749 Mn\n0.322538 0.342352 0.328904 Mn\n0.664184 0.670629 0.663528 Mn\n0.342823 0.335423 0.836220 Mn\n0.984740 0.000324 0.496273 Co\n0.484272 0.000555 0.109501 O\n0.816393 0.317287 0.445667 O\n0.184706 0.640477 0.298207 O\n0.529033 0.994535 0.618159 O\n0.210037 0.657705 0.787409 O\n0.881982 0.318195 0.957067 O\n0.455179 0.014489 0.380654 O\n0.799026 0.342956 0.710153 O\n0.123492 0.684013 0.542545 O\n0.520290 0.011449 0.888786 O\n0.149287 0.690001 0.036680 O\n0.851970 0.328166 0.226153 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.943500912761074,
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"volume": 218.65345744491466,
"volume_molar": 5.486507909974776,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.44743626,
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{
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