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{
"id": "mp-1105409",
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"structure_string": "Y2 Sb2 Pb4 O12\n1.0\n2.968455 5.176113 0.000000\n-2.968455 5.176113 0.000000\n0.000000 3.332184 9.758365\nY Sb Pb O\n2 2 4 12\ndirect\n0.252491 0.747509 0.250000 Y\n0.747509 0.252491 0.750000 Y\n0.000000 0.500000 0.000000 Sb\n0.500000 0.000000 0.500000 Sb\n0.653805 0.081196 0.127300 Pb\n0.918804 0.346195 0.372700 Pb\n0.346195 0.918804 0.872700 Pb\n0.081196 0.653805 0.627300 Pb\n0.105553 0.690577 0.087065 O\n0.309423 0.894447 0.412935 O\n0.894447 0.309423 0.912935 O\n0.690577 0.105553 0.587065 O\n0.889686 0.816374 0.850434 O\n0.183626 0.110314 0.649566 O\n0.110314 0.183626 0.149566 O\n0.816374 0.889686 0.350434 O\n0.670656 0.640797 0.615756 O\n0.359203 0.329344 0.884244 O\n0.329344 0.359203 0.384244 O\n0.640797 0.670656 0.115756 O\n",
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{
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"structure_string": "Ce1 Gd3\n1.0\n5.029572 0.000000 0.000000\n0.000000 5.029572 0.000000\n0.000000 0.000000 5.029572\nCe Gd\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.500000 0.500000 Gd\n0.500000 0.000000 0.500000 Gd\n0.500000 0.500000 0.000000 Gd\n",
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{
"id": "mp-1079393",
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"structure_string": "Co6 Si2\n1.0\n2.488235 -4.309750 0.000000\n2.488235 4.309750 0.000000\n0.000000 0.000000 3.972794\nCo Si\n6 2\ndirect\n0.832528 0.167472 0.250000 Co\n0.832528 0.665056 0.250000 Co\n0.334944 0.167472 0.250000 Co\n0.167472 0.832528 0.750000 Co\n0.167472 0.334944 0.750000 Co\n0.665056 0.832528 0.750000 Co\n0.333333 0.666667 0.250000 Si\n0.666667 0.333333 0.750000 Si\n",
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"formula_full": "Co6 Si2",
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},
{
"id": "mp-1220644",
"created_at": "2022-09-04T14:42:29.294675Z",
"structure_string": "Nd2 Mn22 C3\n1.0\n0.028530 0.000000 6.450976\n-5.002928 4.924961 3.203419\n-5.031458 -4.924961 -3.247557\nNd Mn C\n2 22 3\ndirect\n0.374804 0.748362 0.248362 Nd\n0.625196 0.251638 0.751638 Nd\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.130359 0.249709 0.749709 Mn\n0.869641 0.750291 0.250291 Mn\n0.176238 0.177685 0.417761 Mn\n0.436162 0.917761 0.677685 Mn\n0.853321 0.822834 0.920706 Mn\n0.255449 0.420706 0.322834 Mn\n0.186177 0.574755 0.828668 Mn\n0.432264 0.328668 0.074755 Mn\n0.849407 0.087838 0.172552 Mn\n0.264693 0.672552 0.587838 Mn\n0.823762 0.822315 0.582239 Mn\n0.563838 0.082239 0.322315 Mn\n0.146679 0.177166 0.079294 Mn\n0.744551 0.579294 0.677166 Mn\n0.813823 0.425245 0.171332 Mn\n0.567736 0.671332 0.925245 Mn\n0.150593 0.912162 0.827448 Mn\n0.735307 0.327448 0.412162 Mn\n0.500000 0.500000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.500000 0.000000 0.500000 C\n",
"nsites": 27,
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"elements": [
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"density": 7.985903234286994,
"density_atomic": 0.08469410589058332,
"volume": 318.7943212350741,
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"formula_full": "Nd2 Mn22 C3",
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"formula_anonymous": "A2B3C22",
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"updated_at": "2021-11-28T01:35:49.258000Z",
"spacegroup": 12
},
{
"id": "mp-1226755",
"created_at": "2022-09-04T14:48:00.577123Z",
"structure_string": "Ce1 Ga1 Cu4\n1.0\n2.619149 -4.536500 0.000000\n2.619149 4.536500 0.000000\n0.000000 0.000000 4.060248\nCe Ga Cu\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Ce\n0.666667 0.333333 0.000000 Ga\n0.000000 0.000000 0.000000 Cu\n0.329793 0.164897 0.500000 Cu\n0.835103 0.164897 0.500000 Cu\n0.835103 0.670207 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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"Ga",
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"density": 7.985919488427755,
"density_atomic": 0.0621852769461326,
"volume": 96.48586119826149,
"volume_molar": 9.68419062476255,
"formula_full": "Ce1 Ga1 Cu4",
"formula_reduced": "CeGaCu4",
"formula_anonymous": "ABC4",
"energy": -26.476669869999995,
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"updated_at": "2021-11-28T01:38:26.776000Z",
"spacegroup": 187
},
{
"id": "mp-1099",
"created_at": "2022-09-04T14:40:58.298974Z",
"structure_string": "Ni4 Ge4\n1.0\n3.496856 0.000000 0.000000\n0.000000 5.371133 0.000000\n0.000000 0.000000 5.815852\nNi Ge\n4 4\ndirect\n0.250000 0.506492 0.690001 Ni\n0.750000 0.493508 0.309999 Ni\n0.250000 0.006492 0.809999 Ni\n0.750000 0.993508 0.190001 Ni\n0.250000 0.689394 0.088822 Ge\n0.750000 0.310606 0.911178 Ge\n0.250000 0.189394 0.411178 Ge\n0.750000 0.810606 0.588822 Ge\n",
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"density": 7.985962658464529,
"density_atomic": 0.07323741142770533,
"volume": 109.23378972640262,
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"formula_full": "Ni4 Ge4",
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"updated_at": "2021-11-28T01:35:09.816000Z",
"spacegroup": 62
},
{
"id": "mp-1183622",
"created_at": "2022-09-04T14:46:00.736708Z",
"structure_string": "Cd3 C1\n1.0\n4.172056 0.000000 0.000000\n0.000000 4.172056 0.000000\n0.000000 0.000000 4.172056\nCd C\n3 1\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 C\n",
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"elements": [
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"density": 7.98596294221279,
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"volume": 72.61902062536238,
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"formula_full": "Cd3 C1",
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"updated_at": "2021-11-28T01:37:14.657000Z",
"spacegroup": 221
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{
"id": "mp-1071278",
"created_at": "2022-09-04T14:42:17.164974Z",
"structure_string": "Ca2 Sn2 Au2\n1.0\n-2.407002 3.693033 4.160746\n2.407002 -3.693033 4.160746\n2.407002 3.693033 -4.160746\nCa Sn Au\n2 2 2\ndirect\n0.687030 0.687030 0.000000 Ca\n0.118864 0.618864 0.500000 Ca\n0.281928 0.987061 0.294867 Sn\n0.692194 0.987061 0.705133 Sn\n0.539415 0.317702 0.221713 Au\n0.095989 0.317702 0.778287 Au\n",
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"elements": [
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"updated_at": "2021-11-28T01:35:45.319000Z",
"spacegroup": 44
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{
"id": "mp-1189789",
"created_at": "2022-09-04T14:47:20.140738Z",
"structure_string": "Nb10 Ge4 B2\n1.0\n-6.562117 0.000000 0.000000\n0.000000 6.562117 0.000000\n3.281059 -3.281059 -5.993437\nNb Ge B\n10 4 2\ndirect\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.990712 0.824955 0.315667 Nb\n0.324955 0.490712 0.315667 Nb\n0.824955 0.324955 0.315667 Nb\n0.490712 0.990712 0.315667 Nb\n0.009288 0.175045 0.684333 Nb\n0.675045 0.509288 0.684333 Nb\n0.175045 0.675045 0.684333 Nb\n0.509288 0.009288 0.684333 Nb\n0.633186 0.866814 0.000000 Ge\n0.366814 0.133186 0.000000 Ge\n0.866814 0.366814 0.000000 Ge\n0.133186 0.633186 0.000000 Ge\n0.750000 0.750000 0.500000 B\n0.250000 0.250000 0.500000 B\n",
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{
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"structure_string": "Ni6 C2\n1.0\n4.501757 -2.290626 0.000000\n4.501757 2.290626 0.000000\n3.336220 0.000000 3.792417\nNi C\n6 2\ndirect\n0.423081 0.076919 0.750000 Ni\n0.750000 0.423081 0.076919 Ni\n0.076919 0.750000 0.423081 Ni\n0.250000 0.576919 0.923081 Ni\n0.923081 0.250000 0.576919 Ni\n0.576919 0.923081 0.250000 Ni\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
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"updated_at": "2021-11-28T01:35:11.315000Z",
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{
"id": "mp-1234848",
"created_at": "2022-09-04T14:45:18.584749Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.205924 5.441146 6.536532\n3.029783 5.321323 -6.529895\n-5.999955 0.092825 -6.427461\nMg Ag Pb O\n1 14 6 18\ndirect\n0.377038 0.368864 0.369262 Mg\n0.828904 0.145084 0.692803 Ag\n0.168894 0.325103 0.858287 Ag\n0.643793 0.819502 0.824390 Ag\n0.504277 0.011604 0.486629 Ag\n0.053532 0.919214 0.903148 Ag\n0.239718 0.760698 0.736557 Ag\n0.411789 0.601187 0.614944 Ag\n0.698823 0.383244 0.419694 Ag\n0.743264 0.224291 0.218431 Ag\n0.954954 0.094612 0.099891 Ag\n0.047630 0.522117 0.520838 Ag\n0.826115 0.672756 0.161849 Ag\n0.155453 0.847122 0.313017 Ag\n0.500757 0.488417 0.014893 Ag\n0.493041 0.164502 0.833744 Pb\n0.823488 0.491187 0.832105 Pb\n0.127171 0.149999 0.515051 Pb\n0.816019 0.824400 0.491190 Pb\n0.143996 0.518769 0.149020 Pb\n0.491110 0.833901 0.161700 Pb\n0.766611 0.218322 0.870848 O\n0.558552 0.432655 0.821843 O\n0.862854 0.091144 0.484134 O\n0.231964 0.143154 0.796981 O\n0.834448 0.763251 0.769045 O\n0.465070 0.889532 0.883664 O\n0.094496 0.521070 0.887201 O\n0.471388 0.211272 0.550870 O\n0.834569 0.563281 0.562845 O\n0.514507 0.094984 0.102969 O\n0.221532 0.462269 0.432160 O\n0.885877 0.481482 0.110421 O\n0.551670 0.810847 0.434930 O\n0.170667 0.262112 0.231968 O\n0.760965 0.858260 0.215418 O\n0.431659 0.559759 0.189954 O\n0.080809 0.885122 0.503643 O\n0.222018 0.782629 0.131080 O\n",
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"formula_full": "Mg1 Ag14 Pb6 O18",
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{
"id": "mp-685079",
"created_at": "2022-09-04T14:43:12.630435Z",
"structure_string": "Nb32 N27\n1.0\n2.708046 0.000000 1.563491\n0.902682 2.553170 1.563491\n-0.272346 -0.192578 100.535146\nNb N\n32 27\ndirect\n0.504468 0.504468 0.015206 Nb\n0.500098 0.500098 0.046866 Nb\n0.499927 0.499927 0.078132 Nb\n0.495184 0.495184 0.109827 Nb\n0.498868 0.498868 0.140731 Nb\n0.500463 0.500463 0.171832 Nb\n0.499323 0.499323 0.203188 Nb\n0.500677 0.500677 0.234312 Nb\n0.499537 0.499537 0.265668 Nb\n0.501132 0.501132 0.296769 Nb\n0.504816 0.504816 0.327673 Nb\n0.500073 0.500073 0.359368 Nb\n0.499902 0.499902 0.390634 Nb\n0.495532 0.495532 0.422294 Nb\n0.501373 0.501373 0.452996 Nb\n0.503583 0.503583 0.484039 Nb\n0.502571 0.502571 0.515384 Nb\n0.498621 0.498621 0.547004 Nb\n0.499922 0.499922 0.578132 Nb\n0.500883 0.500883 0.609292 Nb\n0.499439 0.499439 0.640678 Nb\n0.499952 0.499952 0.671879 Nb\n0.500173 0.500173 0.703109 Nb\n0.499827 0.499827 0.734391 Nb\n0.500048 0.500048 0.765621 Nb\n0.500561 0.500561 0.796822 Nb\n0.499117 0.499117 0.828208 Nb\n0.500078 0.500078 0.859368 Nb\n0.501379 0.501379 0.890496 Nb\n0.497429 0.497429 0.922116 Nb\n0.496416 0.496416 0.953461 Nb\n0.498627 0.498627 0.984504 Nb\n0.005984 0.005984 0.030689 N\n0.999937 0.999937 0.062506 N\n0.993629 0.993629 0.094347 N\n0.002755 0.002755 0.155992 N\n0.996729 0.996729 0.187807 N\n0.003271 0.003271 0.249693 N\n0.997245 0.997245 0.281508 N\n0.006371 0.006371 0.343153 N\n0.000063 0.000063 0.374994 N\n0.994016 0.994016 0.406811 N\n0.005982 0.005982 0.468189 N\n0.004362 0.004362 0.499591 N\n0.999715 0.999715 0.531277 N\n0.999396 0.999396 0.562557 N\n0.000178 0.000178 0.593733 N\n0.000109 0.000109 0.624990 N\n0.999520 0.999520 0.656295 N\n0.000163 0.000163 0.687485 N\n0.999837 0.999837 0.750015 N\n0.000000 0.000000 0.718750 N\n0.000480 0.000480 0.781205 N\n0.999891 0.999891 0.812510 N\n0.999822 0.999822 0.843767 N\n0.000604 0.000604 0.874943 N\n0.000285 0.000285 0.906223 N\n0.995638 0.995638 0.937909 N\n0.994018 0.994018 0.969311 N\n",
"nsites": 59,
"nelements": 2,
"elements": [
"Nb",
"N"
],
"chemical_system": "N-Nb",
"density": 7.9868614426568705,
"density_atomic": 0.0846799617637398,
"volume": 696.7409853657251,
"volume_molar": 7.111647944294063,
"formula_full": "Nb32 N27",
"formula_reduced": "Nb32N27",
"formula_anonymous": "A27B32",
"energy": -606.08155786,
"energy_per_atom": -10.272568777288136,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.33455786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1713632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.592000Z",
"spacegroup": 166
}
]
}