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{
"id": "mp-1219227",
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{
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{
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"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.868769 0.152566 -0.356160\n-0.553177 5.832383 -0.776057\n-0.010094 -0.027993 10.583814\nLi Mn Co O\n6 2 2 10\ndirect\n0.600025 0.300000 0.199999 Li\n0.600032 0.800009 0.200004 Li\n0.011326 0.511871 0.019420 Li\n0.188647 0.088137 0.380586 Li\n0.400761 0.699270 0.802879 Li\n0.799200 0.900743 0.597118 Li\n0.012104 0.998793 0.010715 Mn\n0.187917 0.601201 0.389277 Mn\n0.790034 0.398435 0.598260 Co\n0.409955 0.201568 0.801748 Co\n0.517135 0.224321 0.999243 O\n0.682856 0.375658 0.400748 O\n0.093861 0.046268 0.184595 O\n0.106145 0.553757 0.215402 O\n0.885265 0.434719 0.798169 O\n0.314678 0.165303 0.601837 O\n0.268755 0.630703 0.589293 O\n0.931264 0.969282 0.810696 O\n0.701703 0.821882 0.400572 O\n0.498339 0.778080 0.999440 O\n",
"nsites": 20,
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"formula_full": "Li6 Mn2 Co2 O10",
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{
"id": "mp-1192349",
"created_at": "2022-09-04T14:41:18.710924Z",
"structure_string": "Ir2 Os1 N10 Cl10\n1.0\n5.848106 4.149668 -1.280731\n5.848106 -4.149668 -1.280731\n1.015513 0.000000 -11.870127\nIr Os N Cl\n2 1 10 10\ndirect\n0.331815 0.331815 0.290717 Ir\n0.668185 0.668185 0.709283 Ir\n0.000000 0.000000 0.000000 Os\n0.489100 0.489100 0.238307 N\n0.510900 0.510900 0.761693 N\n0.466491 0.114923 0.229755 N\n0.114923 0.466491 0.229755 N\n0.533509 0.885077 0.770245 N\n0.885077 0.533509 0.770245 N\n0.500856 0.191491 0.453148 N\n0.191491 0.500856 0.453148 N\n0.499144 0.808509 0.546852 N\n0.808509 0.499144 0.546852 N\n0.957297 0.957297 0.200735 Cl\n0.042703 0.042703 0.799265 Cl\n0.120859 0.120859 0.402796 Cl\n0.879141 0.879141 0.597204 Cl\n0.804299 0.804299 0.016646 Cl\n0.195701 0.195701 0.983354 Cl\n0.720264 0.279736 0.000000 Cl\n0.279736 0.720264 0.000000 Cl\n0.652430 0.652430 0.476647 Cl\n0.347570 0.347570 0.523353 Cl\n",
"nsites": 23,
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"elements": [
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{
"id": "mp-12325",
"created_at": "2022-09-04T14:41:15.181039Z",
"structure_string": "Cs2 Yb2 Se4\n1.0\n2.208034 -3.824427 0.000000\n2.208034 3.824427 0.000000\n0.000000 0.000000 16.399759\nCs Yb Se\n2 2 4\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.000000 0.000000 0.000000 Yb\n0.000000 0.000000 0.500000 Yb\n0.333333 0.666667 0.908683 Se\n0.666667 0.333333 0.408683 Se\n0.333333 0.666667 0.591317 Se\n0.666667 0.333333 0.091317 Se\n",
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"volume": 276.9743767337344,
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"formula_full": "Cs2 Yb2 Se4",
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"formula_anonymous": "ABC2",
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"spacegroup": 194
},
{
"id": "mp-1213081",
"created_at": "2022-09-04T14:41:15.098764Z",
"structure_string": "Cs1 Mn2 P6 O18\n1.0\n-0.049789 0.009810 5.283851\n-6.088893 6.473717 2.449530\n-6.096885 -6.471948 2.425395\nCs Mn P O\n1 2 6 18\ndirect\n0.000086 0.999937 0.000110 Cs\n0.500101 0.000093 0.499884 Mn\n0.499953 0.499902 0.999893 Mn\n0.067433 0.783057 0.548381 P\n0.932545 0.216999 0.451660 P\n0.933041 0.451119 0.217875 P\n0.066954 0.548900 0.782155 P\n0.500238 0.252999 0.746239 P\n0.499737 0.746943 0.253742 P\n0.169665 0.900974 0.606510 O\n0.830277 0.099130 0.393468 O\n0.830533 0.392936 0.099934 O\n0.169461 0.607100 0.900089 O\n0.148076 0.628247 0.627332 O\n0.851927 0.371793 0.372725 O\n0.241350 0.721322 0.378345 O\n0.758624 0.278727 0.621690 O\n0.756664 0.621270 0.280580 O\n0.243307 0.378734 0.719485 O\n0.231193 0.181167 0.446055 O\n0.768805 0.818808 0.553930 O\n0.769659 0.554250 0.816889 O\n0.230363 0.445751 0.183138 O\n0.459480 0.101883 0.715142 O\n0.540571 0.898087 0.284730 O\n0.540766 0.282047 0.897690 O\n0.459190 0.717826 0.102329 O\n",
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{
"id": "mp-1226207",
"created_at": "2022-09-04T14:41:18.725339Z",
"structure_string": "Cr1 Pt4\n1.0\n11.321199 -1.386246 0.000000\n11.321199 1.386246 0.000000\n11.151458 0.000000 2.395041\nCr Pt\n1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.605778 0.605778 0.605778 Pt\n0.201625 0.201625 0.201625 Pt\n0.798375 0.798375 0.798375 Pt\n0.394222 0.394222 0.394222 Pt\n",
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"density": 18.385272160372644,
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{
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"structure_string": "Te4 Ir2\n1.0\n6.130452 0.000000 0.000000\n0.000000 6.130452 0.000000\n0.000000 0.000000 4.205373\nTe Ir\n4 2\ndirect\n0.692776 0.692776 0.000000 Te\n0.192776 0.807224 0.500000 Te\n0.307224 0.307224 0.000000 Te\n0.807224 0.192776 0.500000 Te\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Li4 Cr4 P4 O20\n1.0\n6.377919 0.000000 0.000000\n0.000000 7.010344 0.000000\n0.000000 0.000000 7.464249\nLi Cr P O\n4 4 4 20\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.750000 0.864338 0.270832 Cr\n0.250000 0.635662 0.770832 Cr\n0.750000 0.364338 0.229168 Cr\n0.250000 0.135662 0.729168 Cr\n0.750000 0.126415 0.624972 P\n0.250000 0.373585 0.124972 P\n0.750000 0.626415 0.875028 P\n0.250000 0.873585 0.375028 P\n0.250000 0.388701 0.686738 O\n0.058074 0.871870 0.248138 O\n0.441926 0.871870 0.248138 O\n0.250000 0.888701 0.813262 O\n0.250000 0.058476 0.488546 O\n0.750000 0.111299 0.186738 O\n0.558074 0.128130 0.751862 O\n0.941926 0.128130 0.751862 O\n0.250000 0.192976 0.003317 O\n0.750000 0.807024 0.996683 O\n0.058074 0.371870 0.251862 O\n0.441926 0.371870 0.251862 O\n0.750000 0.307024 0.503317 O\n0.750000 0.441524 0.988546 O\n0.250000 0.558476 0.011454 O\n0.750000 0.611299 0.313262 O\n0.558074 0.628130 0.748138 O\n0.941926 0.628130 0.748138 O\n0.250000 0.692976 0.496683 O\n0.750000 0.941524 0.511454 O\n",
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{
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{
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"structure_string": "V6 Zn4 O16\n1.0\n4.214683 0.000020 4.214501\n0.000010 4.214720 -4.214489\n-4.178115 4.178184 8.392463\nV Zn O\n6 4 16\ndirect\n0.562501 0.937501 0.812499 V\n0.062499 0.437498 0.812500 V\n0.562498 0.437499 0.812500 V\n0.062500 0.437500 0.312502 V\n0.562501 0.937500 0.312499 V\n0.062499 0.937496 0.312500 V\n0.503298 0.496700 0.490152 Zn\n0.003228 0.996768 0.990198 Zn\n0.621702 0.378301 0.134848 Zn\n0.121773 0.878233 0.634802 Zn\n0.190831 0.809167 0.427503 O\n0.690835 0.309161 0.927515 O\n0.934169 0.065833 0.197498 O\n0.434165 0.565839 0.697485 O\n0.419076 0.580963 0.211134 O\n0.919022 0.081012 0.711196 O\n0.705924 0.294038 0.413866 O\n0.205979 0.793988 0.913804 O\n0.705973 0.825861 0.413851 O\n0.206021 0.325715 0.913839 O\n0.174136 0.294061 0.413851 O\n0.674286 0.794009 0.913839 O\n0.950865 0.580940 0.211149 O\n0.450715 0.080991 0.711161 O\n0.419027 0.049140 0.211150 O\n0.918980 0.549285 0.711161 O\n",
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],
"chemical_system": "Dy-O-Pa",
"density": 9.170216529913105,
"density_atomic": 0.06253688816263041,
"volume": 79.95281100327924,
"volume_molar": 9.629741640388488,
"formula_full": "Dy1 Pa1 O3",
"formula_reduced": "DyPaO3",
"formula_anonymous": "ABC3",
"energy": -43.11362037000001,
"energy_per_atom": -8.622724074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.05262037,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.854000Z",
"spacegroup": 221
}
]
}