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{
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{
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{
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{
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{
"id": "mp-631423",
"created_at": "2022-09-04T14:43:06.204445Z",
"structure_string": "Ta1 Pb1 Br1\n1.0\n0.000000 3.393719 3.393719\n3.393719 0.000000 3.393719\n3.393719 3.393719 0.000000\nTa Pb Br\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Pb\n0.750000 0.750000 0.750000 Br\n",
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{
"id": "mp-1213897",
"created_at": "2022-09-04T14:43:06.213263Z",
"structure_string": "Ca4 W4 O8\n1.0\n-3.131778 3.131778 5.918300\n3.131778 -3.131778 5.918300\n3.131778 3.131778 -5.918300\nCa W O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Ca\n0.375000 0.625000 0.750000 Ca\n0.375000 0.625000 0.250000 Ca\n0.375000 0.125000 0.750000 Ca\n0.375000 0.125000 0.250000 W\n0.875000 0.125000 0.750000 W\n0.875000 0.125000 0.250000 W\n0.875000 0.625000 0.750000 W\n0.175720 0.399821 0.224101 O\n0.175720 0.951619 0.775899 O\n0.149821 0.425720 0.724101 O\n0.574280 0.850179 0.275899 O\n0.701619 0.425720 0.275899 O\n0.574280 0.298381 0.724101 O\n0.600179 0.824280 0.775899 O\n0.048381 0.824280 0.224101 O\n",
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"formula_full": "Ca4 W4 O8",
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{
"id": "mp-1080164",
"created_at": "2022-09-04T14:43:06.217108Z",
"structure_string": "Te2 Mo2 W2 S6\n1.0\n1.638759 -2.838413 0.000000\n1.638759 2.838413 0.000000\n0.000000 0.000000 37.213190\nTe Mo W S\n2 2 2 6\ndirect\n0.333333 0.666667 0.709435 Te\n0.333333 0.666667 0.605656 Te\n0.333333 0.666667 0.093921 Mo\n0.333333 0.666667 0.469634 Mo\n0.666667 0.333333 0.281800 W\n0.666667 0.333333 0.657552 W\n0.333333 0.666667 0.323196 S\n0.666667 0.333333 0.052583 S\n0.666667 0.333333 0.428319 S\n0.666667 0.333333 0.135262 S\n0.666667 0.333333 0.510990 S\n0.333333 0.666667 0.240401 S\n",
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{
"id": "mp-1219479",
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"structure_string": "Sb4 Se3 S1 I4\n1.0\n4.177172 0.000000 0.000000\n0.000000 9.118221 0.000000\n0.000000 0.016463 10.782099\nSb Se S I\n4 3 1 4\ndirect\n0.500000 0.395129 0.374132 Sb\n0.500000 0.890333 0.129347 Sb\n0.000000 0.609949 0.622309 Sb\n0.000000 0.108608 0.871787 Sb\n0.500000 0.162007 0.043645 Se\n0.000000 0.336325 0.544252 Se\n0.000000 0.838250 0.956925 Se\n0.500000 0.648357 0.462178 S\n0.500000 0.985028 0.678312 I\n0.500000 0.493678 0.814906 I\n0.000000 0.012047 0.321660 I\n0.000000 0.520288 0.180548 I\n",
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{
"id": "mp-1105790",
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{
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"structure_string": "U2 Te6\n1.0\n2.182315 -12.510106 0.000000\n2.182315 12.510106 0.000000\n0.000000 0.000000 4.447458\nU Te\n2 6\ndirect\n0.833938 0.166062 0.750000 U\n0.166062 0.833938 0.250000 U\n0.296043 0.703957 0.250000 Te\n0.926759 0.073241 0.250000 Te\n0.703957 0.296043 0.750000 Te\n0.073241 0.926759 0.750000 Te\n0.573235 0.426765 0.250000 Te\n0.426765 0.573235 0.750000 Te\n",
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{
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"structure_string": "Ho16 Ga4 Sb4 S36\n1.0\n6.919476 -7.033302 0.000000\n6.919476 7.033302 0.000000\n0.000000 0.000000 13.506911\nHo Ga Sb S\n16 4 4 36\ndirect\n0.320241 0.337951 0.399384 Ho\n0.662049 0.679759 0.600616 Ho\n0.820241 0.837951 0.100616 Ho\n0.162049 0.179759 0.899384 Ho\n0.042981 0.625598 0.316579 Ho\n0.374402 0.957019 0.683421 Ho\n0.542981 0.125598 0.183421 Ho\n0.874402 0.457019 0.816579 Ho\n0.091572 0.127814 0.187530 Ho\n0.872186 0.908428 0.812470 Ho\n0.591572 0.627814 0.312470 Ho\n0.372186 0.408428 0.687530 Ho\n0.329561 0.449255 0.103741 Ho\n0.550745 0.670439 0.896259 Ho\n0.829561 0.949255 0.396259 Ho\n0.050745 0.170439 0.603741 Ho\n0.823896 0.387148 0.091317 Ga\n0.612852 0.176104 0.908683 Ga\n0.323896 0.887148 0.408683 Ga\n0.112852 0.676104 0.591317 Ga\n0.831773 0.330496 0.386818 Sb\n0.669504 0.168227 0.613182 Sb\n0.331773 0.830496 0.113182 Sb\n0.169504 0.668227 0.886818 Sb\n0.015522 0.163263 0.401020 S\n0.836737 0.984478 0.598980 S\n0.515522 0.663263 0.098980 S\n0.336737 0.484478 0.901020 S\n0.147748 0.661566 0.081928 S\n0.338434 0.852252 0.918072 S\n0.647748 0.161566 0.418072 S\n0.838434 0.352252 0.581928 S\n0.818839 0.203820 0.197050 S\n0.796180 0.181161 0.802950 S\n0.318839 0.703820 0.302950 S\n0.296180 0.681161 0.697050 S\n0.821893 0.578362 0.190590 S\n0.421638 0.178107 0.809410 S\n0.321893 0.078362 0.309410 S\n0.921638 0.678107 0.690590 S\n0.124692 0.875308 0.500000 S\n0.624692 0.375308 0.000000 S\n0.116368 0.492023 0.487993 S\n0.507977 0.883632 0.512007 S\n0.616368 0.992023 0.012007 S\n0.007977 0.383632 0.987993 S\n0.811321 0.681379 0.431498 S\n0.318621 0.188679 0.568502 S\n0.311321 0.181379 0.068502 S\n0.818621 0.688679 0.931498 S\n0.003176 0.881535 0.248263 S\n0.118465 0.996824 0.751737 S\n0.503176 0.381535 0.251737 S\n0.618465 0.496824 0.748263 S\n0.499770 0.500230 0.500000 S\n0.999770 0.000230 0.000000 S\n0.142763 0.390386 0.245237 S\n0.609614 0.857237 0.754763 S\n0.642763 0.890386 0.254763 S\n0.109614 0.357237 0.745237 S\n",
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"formula_full": "Ho16 Ga4 Sb4 S36",
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},
{
"id": "mp-774346",
"created_at": "2022-09-04T14:43:06.258927Z",
"structure_string": "Li6 V4 P6 O24\n1.0\n4.416015 7.421713 0.000000\n-4.416015 7.421713 0.000000\n0.000000 4.768894 7.189397\nLi V P O\n6 4 6 24\ndirect\n0.494609 0.003343 0.221909 Li\n0.349113 0.650887 0.500000 Li\n0.996657 0.505391 0.778091 Li\n0.653967 0.346033 0.000000 Li\n0.246342 0.157679 0.595834 Li\n0.842321 0.753658 0.404166 Li\n0.354839 0.861876 0.107799 V\n0.138124 0.645161 0.892201 V\n0.854607 0.354658 0.604270 V\n0.645342 0.145393 0.395730 V\n0.748744 0.549406 0.201247 P\n0.450594 0.251256 0.798753 P\n0.046585 0.953415 0.500000 P\n0.957844 0.042156 0.000000 P\n0.537452 0.749291 0.706374 P\n0.250709 0.462548 0.293626 P\n0.211195 0.501930 0.122880 O\n0.991737 0.883625 0.943802 O\n0.579595 0.732281 0.201261 O\n0.379427 0.701951 0.719749 O\n0.907403 0.572006 0.012765 O\n0.695593 0.388859 0.229785 O\n0.427994 0.092597 0.987235 O\n0.267719 0.420405 0.798739 O\n0.067447 0.760514 0.653914 O\n0.116375 0.008263 0.056198 O\n0.764499 0.064911 0.159384 O\n0.498070 0.788805 0.877120 O\n0.486773 0.192118 0.637561 O\n0.239486 0.932553 0.346086 O\n0.888282 0.987198 0.439023 O\n0.935089 0.235501 0.840616 O\n0.730417 0.588698 0.682731 O\n0.566116 0.911243 0.518510 O\n0.298049 0.620573 0.280251 O\n0.088757 0.433884 0.481490 O\n0.611141 0.304407 0.770215 O\n0.411302 0.269583 0.317269 O\n0.012802 0.111718 0.560977 O\n0.807882 0.513227 0.362439 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.872615580680119,
"density_atomic": 0.08487950410865219,
"volume": 471.256287605038,
"volume_molar": 7.094929244981456,
"formula_full": "Li6 V4 P6 O24",
"formula_reduced": "Li3V2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -306.36612908,
"energy_per_atom": -7.659153227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.07812908,
"band_gap": 0.0219,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.881000Z",
"spacegroup": 5
}
]
}