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{
"id": "mp-1016666",
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{
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"formula_full": "Rb4 In4 As8 O28",
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"energy": -275.18088495,
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},
{
"id": "mp-1216635",
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"structure_string": "Ti1 Sn1 Ir1\n1.0\n0.000000 3.106169 3.106169\n3.106169 0.000000 3.106169\n3.106169 3.106169 0.000000\nTi Sn Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Ir\n",
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"formula_full": "Ti1 Sn1 Ir1",
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"energy": -22.44964244,
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},
{
"id": "mp-1383115",
"created_at": "2022-09-04T14:45:14.736050Z",
"structure_string": "Mg2 Ni4 S8\n1.0\n0.000000 4.930639 4.930639\n4.930639 0.000000 4.930639\n4.930639 4.930639 0.000000\nMg Ni S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.128265 0.128265 0.128265 Ni\n0.634795 0.121735 0.121735 Ni\n0.128265 0.615205 0.128265 Ni\n0.121735 0.121735 0.634795 Ni\n0.360968 0.360968 0.360968 S\n0.332903 0.889032 0.889032 S\n0.889032 0.889032 0.332903 S\n0.889032 0.332903 0.889032 S\n0.360968 0.360968 0.917097 S\n0.360968 0.917097 0.360968 S\n0.889032 0.889032 0.889032 S\n0.917097 0.360968 0.360968 S\n",
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"volume": 239.73951106525703,
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"formula_full": "Mg2 Ni4 S8",
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"spacegroup": 109
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{
"id": "mp-989737",
"created_at": "2022-09-04T14:45:14.737132Z",
"structure_string": "Ag3\n1.0\n7.254673 -1.473047 0.000000\n7.254673 1.473047 0.000000\n6.955573 0.000000 2.533800\nAg\n3\ndirect\n0.000000 0.000000 0.000000 Ag\n0.777719 0.777719 0.777719 Ag\n0.222281 0.222281 0.222281 Ag\n",
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"updated_at": "2021-11-28T01:36:54.107000Z",
"spacegroup": 166
},
{
"id": "mp-1048511",
"created_at": "2022-09-04T14:45:14.800351Z",
"structure_string": "Ba2 Mn3 O7\n1.0\n3.793563 0.000000 0.000000\n0.000000 3.822800 0.000000\n0.000000 0.000000 13.432035\nBa Mn O\n2 3 7\ndirect\n0.498351 0.500000 0.307391 Ba\n0.498351 0.500000 0.692609 Ba\n0.998770 0.000000 0.135553 Mn\n0.998770 0.000000 0.864447 Mn\n0.001436 0.000000 0.500000 Mn\n0.034081 0.500000 0.500000 O\n0.499036 0.000000 0.155612 O\n0.499036 0.000000 0.844388 O\n0.999613 0.500000 0.153493 O\n0.999613 0.500000 0.846507 O\n0.994822 0.000000 0.359276 O\n0.994822 0.000000 0.640724 O\n",
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"density": 4.701057031890446,
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"volume": 194.79180994326708,
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"formula_full": "Ba2 Mn3 O7",
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"energy": -91.38405253,
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{
"id": "mp-1213434",
"created_at": "2022-09-04T14:45:14.716951Z",
"structure_string": "Cu1 P4 Ru2 O14\n1.0\n4.883924 0.000000 0.000000\n-1.937477 6.534030 0.000000\n-0.296809 -0.503630 8.305173\nCu P Ru O\n1 4 2 14\ndirect\n0.000000 0.000000 0.500000 Cu\n0.388229 0.761217 0.803707 P\n0.611771 0.238783 0.196293 P\n0.024589 0.648583 0.267161 P\n0.975411 0.351417 0.732839 P\n0.500000 0.500000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.133578 0.822072 0.157721 O\n0.866422 0.177928 0.842279 O\n0.486497 0.760339 0.629182 O\n0.513503 0.239661 0.370818 O\n0.205992 0.528867 0.837230 O\n0.794008 0.471133 0.162770 O\n0.186176 0.898624 0.812584 O\n0.813824 0.101376 0.187416 O\n0.266781 0.563287 0.320209 O\n0.733219 0.436713 0.679791 O\n0.623495 0.797008 0.936506 O\n0.376505 0.202992 0.063494 O\n0.135088 0.286625 0.586024 O\n0.864912 0.713375 0.413976 O\n",
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"formula_full": "Cu1 P4 Ru2 O14",
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{
"id": "mp-1173257",
"created_at": "2022-09-04T14:45:14.747815Z",
"structure_string": "Sr4 Nd4 Mn2 Cu2 O16\n1.0\n3.593398 -0.101346 -1.340620\n-1.596699 14.262461 -5.375949\n0.527723 0.524166 6.896875\nSr Nd Mn Cu O\n4 4 2 2 16\ndirect\n0.358444 0.340202 0.714733 Sr\n0.354947 0.591618 0.711329 Sr\n0.644948 0.158389 0.288583 Sr\n0.641528 0.409777 0.285178 Sr\n0.365740 0.085860 0.727841 Nd\n0.351694 0.837849 0.719563 Nd\n0.634254 0.664151 0.272175 Nd\n0.648440 0.912125 0.280542 Nd\n0.002809 0.248543 0.001358 Mn\n0.997315 0.501437 0.998596 Mn\n0.003325 0.998291 0.001707 Cu\n0.996737 0.751806 0.998409 Cu\n0.996400 0.121191 0.991239 O\n0.999976 0.374989 0.999916 O\n0.003638 0.628808 0.008771 O\n0.000107 0.874983 0.000068 O\n0.187271 0.030630 0.364168 O\n0.162241 0.287462 0.315565 O\n0.158407 0.551243 0.319867 O\n0.164875 0.796903 0.357488 O\n0.498191 0.994472 0.990924 O\n0.495978 0.244026 0.990037 O\n0.503737 0.505963 0.009859 O\n0.502050 0.755574 0.009238 O\n0.841617 0.198701 0.680066 O\n0.837595 0.462549 0.684335 O\n0.812574 0.719353 0.635743 O\n0.835162 0.953104 0.642706 O\n",
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{
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"structure_string": "Al4 O8\n1.0\n3.005076 0.000000 0.000000\n0.000000 4.157061 0.000000\n0.000000 0.000000 10.612694\nAl O\n4 8\ndirect\n0.250000 0.640283 0.661915 Al\n0.250000 0.859717 0.161915 Al\n0.750000 0.359717 0.338085 Al\n0.750000 0.140283 0.838085 Al\n0.750000 0.843430 0.960736 O\n0.750000 0.656570 0.460736 O\n0.250000 0.156570 0.039264 O\n0.250000 0.343430 0.539264 O\n0.750000 0.649643 0.202984 O\n0.750000 0.850357 0.702984 O\n0.250000 0.350357 0.797016 O\n0.250000 0.149643 0.297016 O\n",
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{
"id": "mp-1522522",
"created_at": "2022-09-04T14:45:14.761391Z",
"structure_string": "Ba2 Ce2 Eu2 Nb2 O12\n1.0\n6.111072 0.004268 -0.020522\n-0.000409 6.170604 -0.010237\n-0.035287 -0.019867 8.667104\nBa Ce Eu Nb O\n2 2 2 2 12\ndirect\n0.509530 0.537105 0.249149 Ba\n0.490470 0.462895 0.750851 Ba\n0.000000 0.500000 0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.990751 0.046755 0.252188 Eu\n0.009249 0.953245 0.747812 Eu\n0.500000 -0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Nb\n0.224188 0.187487 0.954401 O\n0.264716 0.699766 0.540750 O\n0.775812 0.812513 0.045599 O\n0.735284 0.300234 0.459250 O\n0.303359 0.733214 0.957132 O\n0.183028 0.222147 0.543992 O\n0.696641 0.266786 0.042868 O\n0.816972 0.777853 0.456008 O\n0.406444 0.991098 0.230688 O\n0.068583 0.470938 0.268496 O\n0.593556 0.008902 0.769312 O\n0.931417 0.529062 0.731504 O\n",
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{
"id": "mp-1094457",
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"structure_string": "Sr2 Mg4\n1.0\n1.858169 -3.218443 0.000000\n1.858169 3.218443 0.000000\n0.000000 0.000000 16.864613\nSr Mg\n2 4\ndirect\n0.666667 0.333333 0.750000 Sr\n0.333333 0.666667 0.250000 Sr\n0.333333 0.666667 0.926362 Mg\n0.333333 0.666667 0.573638 Mg\n0.666667 0.333333 0.426362 Mg\n0.666667 0.333333 0.073638 Mg\n",
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"energy_uncorrected": -8.61571888,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4143522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.134000Z",
"spacegroup": 194
},
{
"id": "mp-684708",
"created_at": "2022-09-04T14:45:14.771887Z",
"structure_string": "Er16 S24\n1.0\n-4.124884 4.124884 12.345616\n4.124884 -4.124884 12.345616\n4.124884 4.124884 -12.345616\nEr S\n16 24\ndirect\n0.401303 0.280292 0.603114 Er\n0.083176 0.583176 0.500000 Er\n0.375000 0.006939 0.131939 Er\n0.666824 0.666824 0.000000 Er\n0.072822 0.969708 0.621011 Er\n0.348697 0.451811 0.378989 Er\n0.875000 0.243061 0.868061 Er\n0.030292 0.651303 0.103114 Er\n0.756939 0.625000 0.631939 Er\n0.333176 0.333176 0.000000 Er\n0.548189 0.927178 0.896886 Er\n0.993061 0.125000 0.368061 Er\n0.416824 0.916824 0.500000 Er\n0.719708 0.322822 0.121011 Er\n0.201811 0.598697 0.878989 Er\n0.677178 0.798189 0.396886 Er\n0.745376 0.499254 0.113575 S\n0.175024 0.289416 0.253678 S\n0.385679 0.631801 0.886425 S\n0.364321 0.750746 0.746122 S\n0.004624 0.618199 0.253878 S\n0.035738 0.921346 0.746322 S\n0.405897 0.153465 0.094469 S\n0.714262 0.960584 0.385608 S\n0.846535 0.941003 0.252431 S\n0.058997 0.311428 0.905531 S\n0.574976 0.328654 0.614392 S\n0.039416 0.425024 0.753678 S\n0.671346 0.285738 0.246322 S\n0.688572 0.594103 0.747569 S\n0.078654 0.824976 0.114392 S\n0.381801 0.635679 0.386425 S\n0.500746 0.614321 0.246122 S\n0.710584 0.964262 0.885608 S\n0.249254 0.995375 0.613575 S\n0.691003 0.096535 0.752431 S\n0.344103 0.938572 0.247569 S\n0.368199 0.254624 0.753878 S\n0.061428 0.308997 0.405531 S\n0.903465 0.655897 0.594469 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Er",
"S"
],
"chemical_system": "Er-S",
"density": 6.809744679760566,
"density_atomic": 0.04760622620556052,
"volume": 840.2262306464423,
"volume_molar": 12.649901577992754,
"formula_full": "Er16 S24",
"formula_reduced": "Er2S3",
"formula_anonymous": "A2B3",
"energy": -265.37871549,
"energy_per_atom": -6.63446788725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.30671549,
"band_gap": 1.9719,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0046345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.648000Z",
"spacegroup": 122
}
]
}