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{
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{
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"formula_full": "Mg1 Cr2 Fe3 Ni1 P6 O24",
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"energy": -288.88827469,
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{
"id": "mp-542503",
"created_at": "2022-09-04T14:47:14.901680Z",
"structure_string": "La18 Sb10 O10\n1.0\n10.473118 0.000000 0.000000\n0.000000 10.473118 0.000000\n0.000000 0.000000 9.397821\nLa Sb O\n18 10 10\ndirect\n0.000000 0.500000 0.329373 La\n0.500000 0.000000 0.670627 La\n0.796343 0.103566 0.343603 La\n0.603566 0.703657 0.343603 La\n0.396434 0.296343 0.343603 La\n0.203657 0.896434 0.343603 La\n0.703657 0.396434 0.656397 La\n0.896434 0.796343 0.656397 La\n0.103566 0.203657 0.656397 La\n0.296343 0.603566 0.656397 La\n0.080672 0.727894 0.997929 La\n0.227894 0.419328 0.997929 La\n0.772106 0.580672 0.997929 La\n0.919328 0.272106 0.997929 La\n0.419328 0.772106 0.002071 La\n0.272106 0.080672 0.002071 La\n0.727894 0.919328 0.002071 La\n0.580672 0.227894 0.002071 La\n0.000000 0.500000 0.690005 Sb\n0.500000 0.000000 0.309995 Sb\n0.697376 0.402566 0.298344 Sb\n0.902566 0.802624 0.298344 Sb\n0.097434 0.197376 0.298344 Sb\n0.302624 0.597434 0.298344 Sb\n0.802624 0.097434 0.701656 Sb\n0.597434 0.697376 0.701656 Sb\n0.402566 0.302624 0.701656 Sb\n0.197376 0.902566 0.701656 Sb\n0.000000 0.500000 0.072409 O\n0.500000 0.000000 0.927591 O\n0.879165 0.776058 0.909195 O\n0.276058 0.620835 0.909195 O\n0.723942 0.379165 0.909195 O\n0.120835 0.223942 0.909195 O\n0.620835 0.723942 0.090805 O\n0.223942 0.879165 0.090805 O\n0.776058 0.120835 0.090805 O\n0.379165 0.276058 0.090805 O\n",
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"volume": 1030.8112798028867,
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"formula_full": "La18 Sb10 O10",
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"energy": -273.33270969,
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"spacegroup": 85
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{
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"created_at": "2022-09-04T14:47:14.933415Z",
"structure_string": "Mg12 Mn2 Cr2\n1.0\n4.947667 0.000000 0.000000\n0.000000 6.225480 0.000000\n0.000000 0.000000 10.595540\nMg Mn Cr\n12 2 2\ndirect\n0.000000 0.250003 0.582541 Mg\n0.000000 0.749997 0.582541 Mg\n0.500000 0.250151 0.413152 Mg\n0.500000 0.749849 0.413152 Mg\n0.500000 0.000000 0.670271 Mg\n0.500000 0.000000 0.170191 Mg\n0.000000 0.750003 0.082541 Mg\n0.000000 0.249997 0.082541 Mg\n0.500000 0.750151 0.913152 Mg\n0.500000 0.249849 0.913152 Mg\n0.500000 0.500000 0.170271 Mg\n0.500000 0.500000 0.670191 Mg\n0.000000 0.000000 0.834194 Mn\n0.000000 0.500000 0.334194 Mn\n0.000000 0.000000 0.333962 Cr\n0.000000 0.500000 0.833962 Cr\n",
"nsites": 16,
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"elements": [
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"chemical_system": "Cr-Mg-Mn",
"density": 2.572161077731119,
"density_atomic": 0.04902567513392561,
"volume": 326.359605579976,
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"formula_full": "Mg12 Mn2 Cr2",
"formula_reduced": "Mg6MnCr",
"formula_anonymous": "ABC6",
"energy": -52.86467311,
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{
"id": "mp-9723",
"created_at": "2022-09-04T14:47:14.968383Z",
"structure_string": "Sr4 Li1 B3 N6\n1.0\n-3.746557 3.746557 3.746557\n3.746557 -3.746557 3.746557\n3.746557 3.746557 -3.746557\nSr Li B N\n4 1 3 6\ndirect\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.500000 0.000000 0.500000 B\n0.000000 0.680220 0.680220 N\n0.319780 0.319780 0.000000 N\n0.000000 0.319780 0.319780 N\n0.319780 0.000000 0.319780 N\n0.680220 0.000000 0.680220 N\n0.680220 0.680220 0.000000 N\n",
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"formula_full": "Sr4 Li1 B3 N6",
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{
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"structure_string": "Cs8\n1.0\n9.825794 0.000000 0.000000\n0.000000 9.825794 0.000000\n0.000000 0.000000 9.825794\nCs\n8\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.500000 0.000000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.750000 0.500000 0.000000 Cs\n0.250000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Cs\n",
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{
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"structure_string": "Ba1 Pr1 Dy1 Sn1 O6\n1.0\n0.000000 -4.248419 -4.248419\n4.248419 -0.000000 -4.248419\n4.248419 -4.248419 0.000000\nBa Pr Dy Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sn\n0.741995 0.258005 0.258005 O\n0.258005 0.741995 0.741995 O\n0.741995 0.258005 0.741995 O\n0.258005 0.741995 0.258005 O\n0.741995 0.741995 0.258005 O\n0.258005 0.258005 0.741995 O\n",
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"formula_full": "Ba1 Pr1 Dy1 Sn1 O6",
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{
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"created_at": "2022-09-04T14:47:14.971666Z",
"structure_string": "Ho3 Fe9\n1.0\n8.230557 -2.541822 0.000000\n8.230557 2.541822 0.000000\n7.445573 0.000000 4.332018\nHo Fe\n3 9\ndirect\n0.000000 0.000000 0.000000 Ho\n0.141895 0.141895 0.141895 Ho\n0.858105 0.858105 0.858105 Ho\n0.500000 0.500000 0.500000 Fe\n0.332763 0.332763 0.332763 Fe\n0.667237 0.667237 0.667237 Fe\n0.081974 0.581029 0.581029 Fe\n0.581029 0.581029 0.081974 Fe\n0.581029 0.081974 0.581029 Fe\n0.418971 0.918026 0.418971 Fe\n0.918026 0.418971 0.418971 Fe\n0.418971 0.418971 0.918026 Fe\n",
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{
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"structure_string": "Pb8 S4 O14\n1.0\n6.470321 0.000000 0.000000\n-0.252471 -7.953592 0.000000\n-2.023018 0.063111 -10.275120\nPb S O\n8 4 14\ndirect\n0.746018 0.876923 0.012909 Pb\n0.253982 0.123077 0.987091 Pb\n0.276521 0.366437 0.684453 Pb\n0.723479 0.633563 0.315547 Pb\n0.324141 0.904961 0.694556 Pb\n0.675859 0.095039 0.305444 Pb\n0.712650 0.369077 0.967764 Pb\n0.287350 0.630923 0.032236 Pb\n0.774920 0.843122 0.578019 S\n0.225080 0.156878 0.421981 S\n0.811941 0.627242 0.688848 S\n0.188059 0.372758 0.311152 S\n0.795976 0.478326 0.605034 O\n0.204024 0.521674 0.394966 O\n0.023319 0.648940 0.774842 O\n0.976681 0.351060 0.225158 O\n0.643231 0.626566 0.768380 O\n0.356769 0.373434 0.231620 O\n0.395274 0.862803 0.921571 O\n0.604726 0.137197 0.078429 O\n0.354036 0.393260 0.919068 O\n0.645964 0.606740 0.080932 O\n0.151019 0.121271 0.765573 O\n0.848981 0.878729 0.234427 O\n0.511187 0.155082 0.755652 O\n0.488813 0.844918 0.244348 O\n",
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{
"id": "mp-541433",
"created_at": "2022-09-04T14:47:14.908337Z",
"structure_string": "Cd8 Bi16 O32\n1.0\n-7.365429 7.365429 4.755466\n7.365429 -7.365429 4.755466\n7.365429 7.365429 -4.755466\nCd Bi O\n8 16 32\ndirect\n0.234333 0.875000 0.859333 Cd\n0.625000 0.984333 0.859333 Cd\n0.125000 0.765667 0.140667 Cd\n0.015667 0.375000 0.140667 Cd\n0.015667 0.875000 0.640667 Cd\n0.625000 0.765667 0.640667 Cd\n0.125000 0.984333 0.359333 Cd\n0.234333 0.375000 0.359333 Cd\n0.342030 0.342030 0.684059 Bi\n0.907970 0.092030 0.500000 Bi\n0.592030 0.407970 0.500000 Bi\n0.657970 0.657970 0.315941 Bi\n0.907970 0.407970 0.815941 Bi\n0.342030 0.657970 0.000000 Bi\n0.657970 0.342030 0.000000 Bi\n0.592030 0.092030 0.184059 Bi\n0.848727 0.989751 0.141025 Bi\n0.957702 0.598727 0.358975 Bi\n0.239751 0.598727 0.641025 Bi\n0.848727 0.707702 0.858975 Bi\n0.010249 0.151273 0.858975 Bi\n0.292298 0.151273 0.141025 Bi\n0.401273 0.042298 0.641025 Bi\n0.401273 0.760249 0.358975 Bi\n0.587562 0.938316 0.043003 O\n0.794559 0.337562 0.149247 O\n0.188316 0.645312 0.850753 O\n0.895312 0.544559 0.956997 O\n0.061684 0.412438 0.956997 O\n0.455441 0.104688 0.043003 O\n0.662438 0.205441 0.850753 O\n0.354688 0.811684 0.149247 O\n0.662438 0.811684 0.456997 O\n0.455441 0.412438 0.350753 O\n0.061684 0.104688 0.649247 O\n0.354688 0.205441 0.543003 O\n0.188316 0.337562 0.543003 O\n0.794559 0.645312 0.456997 O\n0.587562 0.544559 0.649247 O\n0.895312 0.938316 0.350753 O\n0.311661 0.540717 0.229056 O\n0.332606 0.061661 0.270944 O\n0.790717 0.061661 0.729056 O\n0.311661 0.082606 0.770944 O\n0.459283 0.688339 0.770944 O\n0.917394 0.688339 0.229056 O\n0.938339 0.667394 0.729056 O\n0.938339 0.209283 0.270944 O\n0.107023 0.107023 0.214046 O\n0.142977 0.857023 0.500000 O\n0.357023 0.642977 0.500000 O\n0.892977 0.892977 0.785954 O\n0.142977 0.642977 0.285954 O\n0.107023 0.892977 0.000000 O\n0.892977 0.107023 0.000000 O\n0.357023 0.857023 0.714046 O\n",
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"elements": [
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],
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"density": 7.65149607472598,
"density_atomic": 0.05426738065882551,
"volume": 1031.9274547645357,
"volume_molar": 11.097164976251012,
"formula_full": "Cd8 Bi16 O32",
"formula_reduced": "Cd(BiO2)2",
"formula_anonymous": "AB2C4",
"energy": -315.07004779,
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"formation_energy": null,
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"energy_uncorrected": -293.08604779,
"band_gap": 2.6804,
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"updated_at": "2021-11-28T01:37:59.887000Z",
"spacegroup": 141
},
{
"id": "mp-685941",
"created_at": "2022-09-04T14:47:14.916347Z",
"structure_string": "In4 Sb1 Te3\n1.0\n7.218000 0.043100 5.100092\n3.634728 4.462594 10.201128\n0.008360 0.022117 7.638317\nIn Sb Te\n4 1 3\ndirect\n0.999433 0.001429 0.002987 In\n0.501974 0.991751 0.011125 In\n0.253950 0.497358 0.000463 In\n0.742380 0.508774 0.997211 In\n0.500659 0.496492 0.505539 Sb\n0.246839 0.005914 0.492846 Te\n0.746861 0.004525 0.498899 Te\n0.001865 0.501475 0.499704 Te\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Te"
],
"chemical_system": "In-Sb-Te",
"density": 6.574540043401472,
"density_atomic": 0.03286282720416222,
"volume": 243.436145962109,
"volume_molar": 18.325084213196575,
"formula_full": "In4 Sb1 Te3",
"formula_reduced": "In4SbTe3",
"formula_anonymous": "AB3C4",
"energy": -27.80569402,
"energy_per_atom": -3.4757117525,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:02.063000Z",
"spacegroup": 8
},
{
"id": "mp-753728",
"created_at": "2022-09-04T14:47:14.919371Z",
"structure_string": "Li4 Cr6 Sn2 O16\n1.0\n2.977862 -5.157808 0.000000\n2.977862 5.157808 0.000000\n0.000000 0.000000 9.689895\nLi Cr Sn O\n4 6 2 16\ndirect\n0.333333 0.666667 0.891668 Li\n0.000000 0.000000 0.993727 Li\n0.000000 0.000000 0.493727 Li\n0.666667 0.333333 0.391668 Li\n0.170798 0.829202 0.216353 Cr\n0.170798 0.341596 0.216353 Cr\n0.658404 0.829202 0.216353 Cr\n0.341596 0.170798 0.716353 Cr\n0.829202 0.658404 0.716353 Cr\n0.829202 0.170798 0.716353 Cr\n0.333333 0.666667 0.494159 Sn\n0.666667 0.333333 0.994159 Sn\n0.159690 0.840310 0.600752 O\n0.033970 0.516985 0.337898 O\n0.333333 0.666667 0.107272 O\n0.000000 0.000000 0.302563 O\n0.000000 0.000000 0.802563 O\n0.159690 0.319380 0.600752 O\n0.483015 0.966030 0.337898 O\n0.483015 0.516985 0.337898 O\n0.319380 0.159690 0.100752 O\n0.680620 0.840310 0.600752 O\n0.516985 0.483015 0.837898 O\n0.516985 0.033970 0.837898 O\n0.666667 0.333333 0.607272 O\n0.840310 0.680620 0.100752 O\n0.966030 0.483015 0.837898 O\n0.840310 0.159690 0.100752 O\n",
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],
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"volume": 297.6588544125987,
"volume_molar": 6.401941141903631,
"formula_full": "Li4 Cr6 Sn2 O16",
"formula_reduced": "Li2Cr3SnO8",
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"updated_at": "2021-11-28T01:37:56.339000Z",
"spacegroup": 186
}
]
}