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{
"id": "mp-1216469",
"created_at": "2022-09-04T14:39:16.433958Z",
"structure_string": "Yb18 B10 S42\n1.0\n11.309155 0.000000 0.000000\n-0.131118 11.350027 0.000000\n-0.410308 -0.374896 11.446558\nYb B S\n18 10 42\ndirect\n0.436870 0.278543 0.063261 Yb\n0.818556 0.575715 0.426066 Yb\n0.133429 0.927896 0.726519 Yb\n0.571841 0.419390 0.813389 Yb\n0.922851 0.736655 0.138633 Yb\n0.282589 0.063841 0.435187 Yb\n0.747727 0.134029 0.927678 Yb\n0.059169 0.434098 0.277420 Yb\n0.424827 0.825551 0.582221 Yb\n0.901764 0.100284 0.290263 Yb\n0.226845 0.428736 0.626025 Yb\n0.551131 0.786972 0.907408 Yb\n0.785024 0.909084 0.552133 Yb\n0.099903 0.287833 0.907706 Yb\n0.427152 0.622975 0.225136 Yb\n0.626237 0.238057 0.433215 Yb\n0.906527 0.547971 0.783492 Yb\n0.295827 0.902447 0.114179 Yb\n0.566894 0.913551 0.272269 B\n0.915411 0.265361 0.566499 B\n0.263006 0.571578 0.914445 B\n0.081699 0.742414 0.406793 B\n0.414278 0.079725 0.748124 B\n0.746778 0.410572 0.075531 B\n0.804945 0.803855 0.805017 B\n0.128072 0.122542 0.127590 B\n0.302344 0.304679 0.303826 B\n0.617111 0.621521 0.622864 B\n0.923199 0.801310 0.375570 S\n0.271089 0.150967 0.685430 S\n0.588044 0.476126 0.057671 S\n0.150240 0.697823 0.258404 S\n0.480700 0.065155 0.592644 S\n0.807560 0.375039 0.922915 S\n0.071443 0.587725 0.475635 S\n0.372020 0.926715 0.805130 S\n0.692906 0.265883 0.142920 S\n0.632900 0.792330 0.171138 S\n0.952175 0.093383 0.556034 S\n0.315212 0.420801 0.870807 S\n0.420119 0.866956 0.328047 S\n0.795650 0.164052 0.631098 S\n0.092385 0.574332 0.952311 S\n0.554870 0.947428 0.101008 S\n0.870712 0.321570 0.419914 S\n0.161554 0.642327 0.796304 S\n0.922638 0.777136 0.701645 S\n0.247336 0.121750 0.020919 S\n0.580292 0.465905 0.342322 S\n0.127208 0.013915 0.245569 S\n0.456669 0.351533 0.574035 S\n0.781232 0.700218 0.921755 S\n0.465750 0.494251 0.472157 S\n0.699936 0.922776 0.780274 S\n0.015140 0.238384 0.125698 S\n0.850013 0.965667 0.078960 S\n0.191397 0.289227 0.415308 S\n0.492138 0.634746 0.721143 S\n0.633608 0.725231 0.505594 S\n0.977768 0.070693 0.848080 S\n0.285712 0.418439 0.194181 S\n0.419411 0.195652 0.290177 S\n0.718796 0.497899 0.633975 S\n0.008345 0.976801 0.996876 S\n0.354761 0.680977 0.005481 S\n0.674986 0.010964 0.357032 S\n0.008753 0.349153 0.679602 S\n0.182108 0.847631 0.508260 S\n0.515952 0.178069 0.851131 S\n0.844669 0.513389 0.180155 S\n",
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"volume": 1469.2711947211246,
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"formula_full": "Yb18 B10 S42",
"formula_reduced": "Yb9B5S21",
"formula_anonymous": "A5B9C21",
"energy": -370.0970017,
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"spacegroup": 1
},
{
"id": "mp-1519497",
"created_at": "2022-09-04T14:39:16.435632Z",
"structure_string": "K4 Sr4 Nd4 Mn4 O24\n1.0\n8.426559 0.000000 0.000000\n0.000000 8.414896 0.000000\n0.000000 0.000000 8.433225\nK Sr Nd Mn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.975139 0.240389 0.259072 O\n0.024861 0.759611 0.259072 O\n0.024861 0.240389 0.740928 O\n0.975139 0.759611 0.740928 O\n0.260713 0.977113 0.224353 O\n0.260713 0.022887 0.775647 O\n0.739287 0.022887 0.224353 O\n0.739287 0.977113 0.775647 O\n0.238590 0.246910 0.976336 O\n0.761410 0.246910 0.023664 O\n0.238590 0.753090 0.023664 O\n0.761410 0.753090 0.976336 O\n0.524861 0.259611 0.240928 O\n0.475139 0.740389 0.240928 O\n0.475139 0.259611 0.759072 O\n0.524861 0.740389 0.759072 O\n0.239287 0.522887 0.275647 O\n0.239287 0.477113 0.724353 O\n0.760713 0.477113 0.275647 O\n0.760713 0.522887 0.724353 O\n0.261410 0.253090 0.523664 O\n0.738590 0.253090 0.476336 O\n0.261410 0.746910 0.476336 O\n0.738590 0.746910 0.523664 O\n",
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"density": 4.686196533321011,
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"formula_full": "K4 Sr4 Nd4 Mn4 O24",
"formula_reduced": "KSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -278.90158808,
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"spacegroup": 48
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{
"id": "mp-1079802",
"created_at": "2022-09-04T14:39:16.450273Z",
"structure_string": "Y2 Ni2 Ge4\n1.0\n2.047265 -8.313818 0.000000\n2.047265 8.313818 0.000000\n0.000000 0.000000 4.207474\nY Ni Ge\n2 2 4\ndirect\n0.892442 0.107558 0.250000 Y\n0.107558 0.892442 0.750000 Y\n0.679441 0.320559 0.250000 Ni\n0.320559 0.679441 0.750000 Ni\n0.541557 0.458443 0.250000 Ge\n0.458443 0.541557 0.750000 Ge\n0.252514 0.747486 0.250000 Ge\n0.747486 0.252514 0.750000 Ge\n",
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"density": 6.791124391882274,
"density_atomic": 0.055855246857833225,
"volume": 143.22736806377694,
"volume_molar": 10.781692139554917,
"formula_full": "Y2 Ni2 Ge4",
"formula_reduced": "YNiGe2",
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"updated_at": "2021-11-28T01:34:31.244000Z",
"spacegroup": 63
},
{
"id": "mp-1112900",
"created_at": "2022-09-04T14:39:16.549153Z",
"structure_string": "Cs2 Tl1 Hg1 Br6\n1.0\n0.000000 5.769247 5.769247\n5.769247 0.000000 5.769247\n5.769247 5.769247 0.000000\nCs Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.745695 0.254305 0.254305 Br\n0.254305 0.254305 0.745695 Br\n0.254305 0.745695 0.745695 Br\n0.254305 0.745695 0.254305 Br\n0.745695 0.254305 0.745695 Br\n0.745695 0.745695 0.254305 Br\n",
"nsites": 10,
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"elements": [
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"Tl",
"Hg",
"Br"
],
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"density": 4.97322563915858,
"density_atomic": 0.02603829875465876,
"volume": 384.0496683067977,
"volume_molar": 23.128011613748466,
"formula_full": "Cs2 Tl1 Hg1 Br6",
"formula_reduced": "Cs2TlHgBr6",
"formula_anonymous": "ABC2D6",
"energy": -28.11207118,
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},
{
"id": "mp-581987",
"created_at": "2022-09-04T14:39:16.453704Z",
"structure_string": "Dy2 Zn40 Rh4\n1.0\n0.000000 7.240237 7.240237\n7.240237 0.000000 7.240237\n7.240237 7.240237 0.000000\nDy Zn Rh\n2 40 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.568383 0.301186 0.301186 Zn\n0.420756 0.948814 0.681617 Zn\n0.948814 0.681617 0.420756 Zn\n0.948814 0.420756 0.948814 Zn\n0.948814 0.948814 0.681617 Zn\n0.301186 0.829244 0.568383 Zn\n0.625000 0.125000 0.625000 Zn\n0.829244 0.301186 0.301186 Zn\n0.137939 0.137939 0.862061 Zn\n0.568383 0.829244 0.301186 Zn\n0.625000 0.625000 0.125000 Zn\n0.387939 0.112061 0.387939 Zn\n0.387939 0.112061 0.112061 Zn\n0.862061 0.137939 0.137939 Zn\n0.387939 0.387939 0.112061 Zn\n0.948814 0.420756 0.681617 Zn\n0.112061 0.387939 0.387939 Zn\n0.681617 0.420756 0.948814 Zn\n0.420756 0.948814 0.948814 Zn\n0.829244 0.301186 0.568383 Zn\n0.948814 0.681617 0.948814 Zn\n0.301186 0.568383 0.829244 Zn\n0.420756 0.681617 0.948814 Zn\n0.137939 0.862061 0.862061 Zn\n0.681617 0.948814 0.948814 Zn\n0.829244 0.568383 0.301186 Zn\n0.681617 0.948814 0.420756 Zn\n0.125000 0.625000 0.625000 Zn\n0.301186 0.301186 0.568383 Zn\n0.862061 0.862061 0.137939 Zn\n0.862061 0.137939 0.862061 Zn\n0.301186 0.829244 0.301186 Zn\n0.112061 0.387939 0.112061 Zn\n0.112061 0.112061 0.387939 Zn\n0.301186 0.301186 0.829244 Zn\n0.137939 0.862061 0.137939 Zn\n0.625000 0.625000 0.625000 Zn\n0.301186 0.568383 0.301186 Zn\n0.948814 0.948814 0.420756 Zn\n0.568383 0.301186 0.829244 Zn\n0.125000 0.125000 0.125000 Rh\n0.625000 0.125000 0.125000 Rh\n0.125000 0.625000 0.125000 Rh\n0.125000 0.125000 0.625000 Rh\n",
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"volume": 759.0813882672078,
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"formula_full": "Dy2 Zn40 Rh4",
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},
{
"id": "mp-850919",
"created_at": "2022-09-04T14:39:16.456895Z",
"structure_string": "Li6 Mn3 Cr6 O18\n1.0\n4.430032 6.479744 0.000000\n-4.430032 6.479744 0.000000\n0.000000 1.431550 5.801672\nLi Mn Cr O\n6 3 6 18\ndirect\n0.498321 0.165525 0.831418 Li\n0.165525 0.498321 0.831418 Li\n0.501679 0.834475 0.168582 Li\n0.834475 0.501679 0.168582 Li\n0.168248 0.831752 0.500000 Li\n0.831752 0.168248 0.500000 Li\n0.165297 0.834703 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.834703 0.165297 0.000000 Mn\n0.496286 0.167811 0.333497 Cr\n0.833794 0.833794 0.332961 Cr\n0.167811 0.496286 0.333497 Cr\n0.503714 0.832189 0.666503 Cr\n0.832189 0.503714 0.666503 Cr\n0.166206 0.166206 0.667039 Cr\n0.993239 0.993239 0.224558 O\n0.657077 0.000289 0.560462 O\n0.000289 0.657077 0.560462 O\n0.006761 0.006761 0.775442 O\n0.673877 0.016053 0.097613 O\n0.016053 0.673877 0.097613 O\n0.342923 0.999711 0.439538 O\n0.677135 0.677135 0.429328 O\n0.999711 0.342923 0.439538 O\n0.326123 0.983947 0.902387 O\n0.651894 0.651894 0.912234 O\n0.983947 0.326123 0.902387 O\n0.325972 0.666025 0.218380 O\n0.666025 0.325972 0.218380 O\n0.322865 0.322865 0.570672 O\n0.333975 0.674028 0.781620 O\n0.674028 0.333975 0.781620 O\n0.348106 0.348106 0.087766 O\n",
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"formula_full": "Li6 Mn3 Cr6 O18",
"formula_reduced": "Li2MnCr2O6",
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"spacegroup": 12
},
{
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"volume": 3491.3887053059884,
"volume_molar": 21.901702324194606,
"formula_full": "K16 Hf12 Te68",
"formula_reduced": "K4Hf3Te17",
"formula_anonymous": "A3B4C17",
"energy": -441.1427038000001,
"energy_per_atom": -4.595236497916668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -412.4467038,
"band_gap": 0.6830000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.219000Z",
"spacegroup": 14
}
]
}