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{
"id": "mp-866496",
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{
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"structure_string": "Cs8 K32 Ga8 O32\n1.0\n6.778276 0.000000 0.000000\n0.000000 11.745136 0.000000\n0.000000 0.000000 21.157045\nCs K Ga O\n8 32 8 32\ndirect\n0.421964 0.154660 0.498141 Cs\n0.921964 0.845340 0.001859 Cs\n0.078036 0.654660 0.501859 Cs\n0.578036 0.345340 0.998141 Cs\n0.578036 0.845340 0.501859 Cs\n0.078036 0.154660 0.998141 Cs\n0.921964 0.345340 0.498141 Cs\n0.421964 0.654660 0.001859 Cs\n0.586935 0.923474 0.251991 K\n0.086935 0.076526 0.248009 K\n0.913065 0.423474 0.748009 K\n0.413065 0.576526 0.751991 K\n0.413065 0.076526 0.748009 K\n0.913065 0.923474 0.751991 K\n0.086935 0.576526 0.251991 K\n0.586935 0.423474 0.248009 K\n0.407627 0.942068 0.067332 K\n0.592373 0.557932 0.567332 K\n0.092373 0.442068 0.932668 K\n0.092373 0.942068 0.567332 K\n0.592373 0.057932 0.932668 K\n0.407627 0.442068 0.432668 K\n0.907627 0.557932 0.067332 K\n0.088142 0.325560 0.322411 K\n0.588142 0.674440 0.177589 K\n0.411858 0.825560 0.677589 K\n0.911858 0.674440 0.677589 K\n0.411858 0.325560 0.822411 K\n0.588142 0.174440 0.322411 K\n0.088142 0.825560 0.177589 K\n0.410180 0.702765 0.360220 K\n0.910180 0.297235 0.139780 K\n0.089820 0.202765 0.639780 K\n0.589820 0.797235 0.860220 K\n0.589820 0.297235 0.639780 K\n0.089820 0.702765 0.860220 K\n0.910180 0.797235 0.360220 K\n0.410180 0.202765 0.139780 K\n0.907627 0.057932 0.432668 K\n0.911858 0.174440 0.822411 K\n0.803922 0.533932 0.371619 Ga\n0.303922 0.466068 0.128381 Ga\n0.696078 0.033932 0.628381 Ga\n0.196078 0.966068 0.871619 Ga\n0.196078 0.466068 0.628381 Ga\n0.696078 0.533932 0.871619 Ga\n0.303922 0.966068 0.371619 Ga\n0.803922 0.033932 0.128381 Ga\n0.276421 0.882699 0.797185 O\n0.776421 0.117301 0.702815 O\n0.223579 0.382699 0.202815 O\n0.723579 0.617301 0.297185 O\n0.723579 0.117301 0.202815 O\n0.223579 0.882699 0.297185 O\n0.776421 0.617301 0.797185 O\n0.276421 0.382699 0.702815 O\n0.315524 0.395688 0.556274 O\n0.815524 0.604312 0.943726 O\n0.815524 0.104312 0.556274 O\n0.315524 0.895688 0.943726 O\n0.684476 0.604312 0.443726 O\n0.184476 0.395688 0.056274 O\n0.085550 0.537829 0.378761 O\n0.585550 0.462171 0.121239 O\n0.414450 0.037829 0.621239 O\n0.914450 0.962171 0.878761 O\n0.914450 0.462171 0.621239 O\n0.414450 0.537829 0.878761 O\n0.184476 0.895688 0.443726 O\n0.585550 0.962171 0.378761 O\n0.085550 0.037829 0.121239 O\n0.721337 0.377939 0.364082 O\n0.221337 0.622061 0.135918 O\n0.778663 0.877939 0.635918 O\n0.278663 0.122061 0.864082 O\n0.278663 0.622061 0.635918 O\n0.778663 0.377939 0.864082 O\n0.221337 0.122061 0.364082 O\n0.721337 0.877939 0.135918 O\n0.684476 0.104312 0.056274 O\n",
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"formula_full": "Cs8 K32 Ga8 O32",
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{
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"created_at": "2022-09-04T14:39:36.632569Z",
"structure_string": "Eu1 Zr1 V1 Sn1 O6\n1.0\n-0.000000 -4.044755 -4.044755\n4.044755 0.000000 -4.044755\n4.044755 -4.044755 0.000000\nEu Zr V Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 -0.000000 Zr\n0.500000 0.500000 0.500000 V\n0.250000 0.250000 0.250000 Sn\n0.741292 0.258708 0.258708 O\n0.258708 0.741292 0.741292 O\n0.741292 0.258708 0.741292 O\n0.258708 0.741292 0.258708 O\n0.741292 0.741292 0.258708 O\n0.258708 0.258708 0.741292 O\n",
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{
"id": "mp-1204902",
"created_at": "2022-09-04T14:39:18.586978Z",
"structure_string": "Nd20 Pb16\n1.0\n8.425718 0.000000 0.000000\n0.000000 8.575595 0.000000\n0.000000 0.000000 16.216614\nNd Pb\n20 16\ndirect\n0.625120 0.160612 0.619036 Nd\n0.125120 0.339388 0.880964 Nd\n0.374880 0.839388 0.119036 Nd\n0.874880 0.660612 0.380964 Nd\n0.374880 0.839388 0.380964 Nd\n0.874880 0.660612 0.119036 Nd\n0.625120 0.160612 0.880964 Nd\n0.125120 0.339388 0.619036 Nd\n0.470256 0.679258 0.600775 Nd\n0.970256 0.820742 0.899225 Nd\n0.529744 0.320742 0.100775 Nd\n0.029744 0.179258 0.399225 Nd\n0.529744 0.320742 0.399225 Nd\n0.029744 0.179258 0.100775 Nd\n0.470256 0.679258 0.899225 Nd\n0.970256 0.820742 0.600775 Nd\n0.793192 0.497626 0.750000 Nd\n0.293192 0.002374 0.750000 Nd\n0.206808 0.502374 0.250000 Nd\n0.706808 0.997626 0.250000 Nd\n0.717274 0.967896 0.456704 Pb\n0.217274 0.532104 0.043296 Pb\n0.282726 0.032104 0.956704 Pb\n0.782726 0.467896 0.543296 Pb\n0.282726 0.032104 0.543296 Pb\n0.782726 0.467896 0.956704 Pb\n0.717274 0.967896 0.043296 Pb\n0.217274 0.532104 0.456704 Pb\n0.427870 0.375215 0.750000 Pb\n0.927870 0.124785 0.750000 Pb\n0.572130 0.624785 0.250000 Pb\n0.072130 0.875215 0.250000 Pb\n0.662498 0.852222 0.750000 Pb\n0.162498 0.647778 0.750000 Pb\n0.337502 0.147778 0.250000 Pb\n0.837502 0.352222 0.250000 Pb\n",
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{
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{
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{
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{
"id": "mp-1224786",
"created_at": "2022-09-04T14:39:33.174170Z",
"structure_string": "Ga1 Sb1 O4\n1.0\n3.228850 -3.364604 0.000000\n3.228850 3.364604 0.000000\n0.000000 0.000000 3.100856\nGa Sb O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Sb\n0.194143 0.805857 0.500000 O\n0.805857 0.194143 0.500000 O\n0.307385 0.307385 0.000000 O\n0.692615 0.692615 0.000000 O\n",
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"elements": [
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"Sb",
"O"
],
"chemical_system": "Ga-O-Sb",
"density": 6.296708723059178,
"density_atomic": 0.08905490186281022,
"volume": 67.37416890586267,
"volume_molar": 6.76227881231867,
"formula_full": "Ga1 Sb1 O4",
"formula_reduced": "GaSbO4",
"formula_anonymous": "ABC4",
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"energy_uncorrected": -36.5280328,
"band_gap": 0.7966999999999995,
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"is_magnetic": false,
"total_magnetization": 6e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.589000Z",
"spacegroup": 65
},
{
"id": "mp-1227770",
"created_at": "2022-09-04T14:39:31.081664Z",
"structure_string": "Ca4 La2 Zr4 O15\n1.0\n12.412180 -2.987290 0.000000\n12.412180 2.987290 0.000000\n11.693217 0.000000 5.123944\nCa La Zr O\n4 2 4 15\ndirect\n0.615007 0.615007 0.615007 Ca\n0.000000 0.000000 0.000000 Ca\n0.384993 0.384993 0.384993 Ca\n0.500000 0.500000 0.500000 Ca\n0.814781 0.814781 0.814781 La\n0.185219 0.185219 0.185219 La\n0.902698 0.902698 0.902698 Zr\n0.297857 0.297857 0.297857 Zr\n0.702143 0.702143 0.702143 Zr\n0.097302 0.097302 0.097302 Zr\n0.715188 0.162312 0.715188 O\n0.284812 0.837688 0.284812 O\n0.901263 0.386650 0.901263 O\n0.098737 0.613350 0.098737 O\n0.500000 0.000000 0.500000 O\n0.284812 0.284812 0.837688 O\n0.901263 0.901263 0.386650 O\n0.500000 0.500000 0.000000 O\n0.715188 0.715188 0.162312 O\n0.098737 0.098737 0.613350 O\n0.162312 0.715188 0.715188 O\n0.837688 0.284812 0.284812 O\n0.386650 0.901263 0.901263 O\n0.613350 0.098737 0.098737 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 25,
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"elements": [
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"La",
"Zr",
"O"
],
"chemical_system": "Ca-La-O-Zr",
"density": 4.55803572051333,
"density_atomic": 0.06579307553752825,
"volume": 379.97919683417206,
"volume_molar": 9.153152836828523,
"formula_full": "Ca4 La2 Zr4 O15",
"formula_reduced": "Ca4La2Zr4O15",
"formula_anonymous": "A2B4C4D15",
"energy": -213.43340485,
"energy_per_atom": -8.537336194,
"energy_above_hull": null,
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"energy_uncorrected": -203.12840485,
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"updated_at": "2021-11-28T01:34:24.588000Z",
"spacegroup": 166
},
{
"id": "mp-1174759",
"created_at": "2022-09-04T14:39:24.099280Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.936420 0.000000 0.000000\n1.452000 6.422114 0.000000\n0.745729 1.090791 13.473884\nLi Mn Co O\n8 2 4 14\ndirect\n0.151167 0.915025 0.783646 Li\n0.983318 0.510186 0.499868 Li\n0.857592 0.069504 0.214705 Li\n0.576238 0.216259 0.641263 Li\n0.422352 0.785458 0.359309 Li\n0.268717 0.360580 0.076547 Li\n0.741245 0.640368 0.919818 Li\n0.831292 0.581494 0.718290 Li\n0.006165 0.999406 0.999056 Mn\n0.434021 0.297405 0.850919 Mn\n0.716573 0.135660 0.430093 Co\n0.572871 0.715658 0.145182 Co\n0.284641 0.840933 0.576798 Co\n0.147616 0.425726 0.287118 Co\n0.600883 0.980637 0.894580 O\n0.412400 0.569333 0.600046 O\n0.286470 0.111413 0.329075 O\n0.978834 0.255744 0.760564 O\n0.873046 0.830337 0.471283 O\n0.719192 0.398582 0.185745 O\n0.148015 0.686523 0.044564 O\n0.677813 0.895991 0.668940 O\n0.570943 0.453468 0.386545 O\n0.404889 0.032457 0.102292 O\n0.144145 0.156591 0.532638 O\n0.996155 0.742470 0.245356 O\n0.897511 0.309971 0.951078 O\n0.295893 0.582819 0.824684 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.0853511137293115,
"density_atomic": 0.11019681524715685,
"volume": 254.09082773580806,
"volume_molar": 5.464895465892671,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.45916734,
"energy_per_atom": -6.5163988335714285,
"energy_above_hull": null,
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"energy_uncorrected": -162.95316734,
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"updated_at": "2021-11-28T01:34:24.587000Z",
"spacegroup": 1
},
{
"id": "mp-1178534",
"created_at": "2022-09-04T14:39:07.458776Z",
"structure_string": "Be2 Cl2 O2\n1.0\n15.073378 -1.348058 0.000000\n15.073378 1.348058 0.000000\n14.952818 0.000000 2.331790\nBe Cl O\n2 2 2\ndirect\n0.040028 0.040028 0.040028 Be\n0.959972 0.959972 0.959972 Be\n0.210643 0.210643 0.210643 Cl\n0.789357 0.789357 0.789357 Cl\n0.373353 0.373353 0.373353 O\n0.626647 0.626647 0.626647 O\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Be-Cl-O",
"density": 2.119051680265983,
"density_atomic": 0.06331588052995854,
"volume": 94.76295598796956,
"volume_molar": 9.511264329887293,
"formula_full": "Be2 Cl2 O2",
"formula_reduced": "BeClO",
"formula_anonymous": "ABC",
"energy": -31.671194959999998,
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -30.29719496,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:24.585000Z",
"spacegroup": 166
}
]
}