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{
"id": "mp-1289331",
"created_at": "2022-09-04T14:48:14.688994Z",
"structure_string": "Li3 V5 O12\n1.0\n-1.563321 1.406328 5.238156\n6.896053 -0.469562 -0.038541\n-1.200725 6.812992 0.038820\nLi V O\n3 5 12\ndirect\n0.750069 0.090868 0.091141 Li\n0.249738 0.285245 0.285553 Li\n0.749604 0.725226 0.725171 Li\n0.734275 0.180795 0.625238 V\n0.765645 0.625184 0.181114 V\n0.249870 0.927213 0.926895 V\n0.203116 0.385795 0.841458 V\n0.296066 0.841249 0.385573 V\n0.639810 0.017056 0.804456 O\n0.860299 0.803976 0.016681 O\n0.669024 0.029075 0.399307 O\n0.831289 0.399259 0.028872 O\n0.170555 0.203141 0.001594 O\n0.330106 0.001383 0.203217 O\n0.563506 0.369145 0.691256 O\n0.936166 0.690846 0.369405 O\n0.069742 0.292122 0.593818 O\n0.430450 0.593509 0.291941 O\n0.315184 0.652928 0.884664 O\n0.185485 0.885984 0.652643 O\n",
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{
"id": "mp-1206506",
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"structure_string": "Eu2 O4\n1.0\n0.000000 -3.911938 0.000000\n-3.841985 0.000000 0.602009\n-0.883001 0.000000 -5.401398\nEu O\n2 4\ndirect\n0.750000 0.250506 0.748613 Eu\n0.250000 0.749494 0.251387 Eu\n0.750000 0.747677 0.497837 O\n0.250000 0.252323 0.502163 O\n0.750000 0.751041 0.996127 O\n0.250000 0.248959 0.003873 O\n",
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"updated_at": "2021-11-28T01:40:10.174000Z",
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},
{
"id": "mp-1174767",
"created_at": "2022-09-04T14:48:14.660024Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.966278 0.094455 -0.297399\n-0.529439 5.889136 0.758599\n0.087878 -0.067403 14.316719\nLi Mn Co O\n8 2 4 14\ndirect\n0.999407 0.499689 0.996811 Li\n0.570402 0.216815 0.145706 Li\n0.149068 0.938357 0.294109 Li\n0.428514 0.784683 0.854125 Li\n0.854723 0.072379 0.712433 Li\n0.282009 0.351250 0.565858 Li\n0.724270 0.628092 0.431452 Li\n0.700805 0.155755 0.431282 Li\n0.999403 0.004405 0.998692 Mn\n0.583280 0.706594 0.144756 Mn\n0.149913 0.418639 0.291770 Co\n0.276580 0.867205 0.565098 Co\n0.856796 0.571831 0.711369 Co\n0.424747 0.290872 0.854365 Co\n0.464447 0.249934 0.991909 O\n0.044183 0.956311 0.140397 O\n0.661508 0.644091 0.283827 O\n0.894430 0.529564 0.847594 O\n0.322333 0.810235 0.701889 O\n0.753167 0.087177 0.571914 O\n0.202769 0.398026 0.417735 O\n0.537891 0.754223 0.005463 O\n0.110134 0.467051 0.152991 O\n0.628403 0.212548 0.288410 O\n0.958931 0.047951 0.860120 O\n0.386706 0.333991 0.720154 O\n0.813659 0.617865 0.577690 O\n0.221519 0.884464 0.442080 O\n",
"nsites": 28,
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"volume": 251.11332873405883,
"volume_molar": 5.400856472673768,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -181.10998724,
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"spacegroup": 1
},
{
"id": "mp-1008483",
"created_at": "2022-09-04T14:48:14.770134Z",
"structure_string": "Cd2 N2\n1.0\n1.673386 -2.898390 0.000000\n1.673386 2.898390 0.000000\n0.000000 0.000000 5.867336\nCd N\n2 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
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"density": 7.3767160897126125,
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"volume": 56.91462895053538,
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"formula_full": "Cd2 N2",
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"energy": -14.67691796,
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"spacegroup": 194
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{
"id": "mp-662527",
"created_at": "2022-09-04T14:48:14.671119Z",
"structure_string": "Ce8 Si8 O28\n1.0\n8.824941 0.000000 0.000000\n0.000000 5.465914 0.000000\n0.000000 5.436750 13.292165\nCe Si O\n8 8 28\ndirect\n0.892665 0.347269 0.910851 Ce\n0.693447 0.023212 0.732647 Ce\n0.607335 0.347269 0.410851 Ce\n0.306553 0.976788 0.267353 Ce\n0.107335 0.652731 0.089149 Ce\n0.392665 0.652731 0.589149 Ce\n0.193447 0.976788 0.767353 Ce\n0.806553 0.023212 0.232647 Ce\n0.493428 0.411986 0.820337 Si\n0.255174 0.293492 0.473100 Si\n0.006572 0.411986 0.320337 Si\n0.755174 0.706508 0.026900 Si\n0.993428 0.588014 0.679663 Si\n0.506572 0.588014 0.179663 Si\n0.744826 0.706508 0.526900 Si\n0.244826 0.293492 0.973100 Si\n0.078031 0.329504 0.434471 O\n0.582120 0.757823 0.241556 O\n0.354642 0.573115 0.420673 O\n0.645358 0.426885 0.579327 O\n0.766903 0.772198 0.905999 O\n0.082120 0.242177 0.258444 O\n0.145358 0.573115 0.920673 O\n0.965784 0.269894 0.746550 O\n0.578031 0.670496 0.065529 O\n0.417880 0.242177 0.758444 O\n0.233097 0.227802 0.094001 O\n0.673490 0.334234 0.826934 O\n0.653915 0.928475 0.558945 O\n0.854642 0.426885 0.079327 O\n0.465784 0.730106 0.753450 O\n0.534216 0.269894 0.246550 O\n0.153915 0.071525 0.941055 O\n0.346085 0.071525 0.441055 O\n0.921969 0.670496 0.565529 O\n0.733097 0.772198 0.406000 O\n0.326510 0.665766 0.173066 O\n0.173490 0.665766 0.673066 O\n0.421969 0.329504 0.934471 O\n0.266903 0.227802 0.594001 O\n0.826510 0.334234 0.326934 O\n0.917880 0.757823 0.741556 O\n0.846085 0.928475 0.058945 O\n0.034216 0.730106 0.253450 O\n",
"nsites": 44,
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"elements": [
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],
"chemical_system": "Ce-O-Si",
"density": 4.645187000021696,
"density_atomic": 0.06862499850211905,
"volume": 641.1657699146083,
"volume_molar": 8.775432992998963,
"formula_full": "Ce8 Si8 O28",
"formula_reduced": "Ce2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -386.24896785,
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"updated_at": "2021-11-28T01:38:34.070000Z",
"spacegroup": 14
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{
"id": "mp-19398",
"created_at": "2022-09-04T14:48:14.708742Z",
"structure_string": "Fe6 As6 O24\n1.0\n-3.315837 5.491134 6.869266\n3.315837 -5.491134 6.869266\n3.315837 5.491134 -6.869266\nFe As O\n6 6 24\ndirect\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.885961 0.885961 0.500000 Fe\n0.614039 0.114039 0.000000 Fe\n0.114039 0.114039 0.500000 Fe\n0.385961 0.885961 0.000000 Fe\n0.250000 0.820792 0.570792 As\n0.750000 0.179208 0.429208 As\n0.823262 0.323262 0.000000 As\n0.676738 0.676738 0.500000 As\n0.176738 0.676738 0.000000 As\n0.323262 0.323262 0.500000 As\n0.121706 0.976704 0.598411 O\n0.378294 0.976704 0.854998 O\n0.621706 0.023296 0.145002 O\n0.878294 0.023296 0.401589 O\n0.144127 0.582150 0.438023 O\n0.355873 0.793896 0.438023 O\n0.855873 0.417850 0.561977 O\n0.644127 0.206104 0.561977 O\n0.141488 0.403608 0.826171 O\n0.358512 0.184683 0.262120 O\n0.422563 0.596392 0.737880 O\n0.077437 0.815317 0.173829 O\n0.651769 0.806132 0.425980 O\n0.848231 0.274211 0.154364 O\n0.619848 0.193868 0.845636 O\n0.880152 0.725789 0.574020 O\n0.348231 0.193868 0.574020 O\n0.151769 0.725789 0.845636 O\n0.380152 0.806132 0.154364 O\n0.119848 0.274211 0.425980 O\n0.922563 0.184683 0.826171 O\n0.577437 0.403608 0.262120 O\n0.641488 0.815317 0.737880 O\n0.858512 0.596392 0.173829 O\n",
"nsites": 36,
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"formula_full": "Fe6 As6 O24",
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"energy": -257.98411054,
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{
"id": "mp-1093723",
"created_at": "2022-09-04T14:48:20.219905Z",
"structure_string": "La2 Ag1 Hg1\n1.0\n-6.148755 6.256911 8.953198\n6.148755 -6.256911 8.953198\n6.148755 6.256911 -8.953198\nLa Ag Hg\n2 1 1\ndirect\n0.000000 0.250190 0.250190 La\n0.000000 0.749810 0.749810 La\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Hg\n",
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"volume": 1377.797354635903,
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"formula_full": "La2 Ag1 Hg1",
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"spacegroup": 71
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{
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"created_at": "2022-09-04T14:48:14.696989Z",
"structure_string": "Dy4 Mn2 Co2 O12\n1.0\n5.655049 0.000000 0.000000\n0.000000 4.285660 0.000000\n0.000000 3.373473 9.622015\nDy Mn Co O\n4 2 2 12\ndirect\n0.410020 0.188052 0.758185 Dy\n0.910020 0.811948 0.741815 Dy\n0.589980 0.811948 0.241815 Dy\n0.089980 0.188052 0.258185 Dy\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.221706 0.736745 0.920980 O\n0.721706 0.263255 0.579020 O\n0.820427 0.865580 0.416206 O\n0.320427 0.134420 0.083794 O\n0.778294 0.263255 0.079020 O\n0.278294 0.736745 0.420980 O\n0.179573 0.134420 0.583794 O\n0.679573 0.865580 0.916206 O\n0.022494 0.283150 0.806013 O\n0.522494 0.716850 0.693987 O\n0.977506 0.716850 0.193987 O\n0.477506 0.283150 0.306013 O\n",
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"formula_full": "Dy4 Mn2 Co2 O12",
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{
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"created_at": "2022-09-04T14:48:14.703376Z",
"structure_string": "W4 O8\n1.0\n0.000000 4.553608 4.553608\n4.553608 0.000000 4.553608\n4.553608 4.553608 0.000000\nW O\n4 8\ndirect\n0.125000 0.625000 0.125000 W\n0.125000 0.125000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.895489 0.895489 0.313532 O\n0.895489 0.313532 0.895489 O\n0.354511 0.354511 0.936468 O\n0.354511 0.354511 0.354511 O\n0.354511 0.936468 0.354511 O\n0.936468 0.354511 0.354511 O\n0.895489 0.895489 0.895489 O\n0.313532 0.895489 0.895489 O\n",
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{
"id": "mp-1376528",
"created_at": "2022-09-04T14:48:14.707801Z",
"structure_string": "Al4 Co4 O14\n1.0\n0.000000 4.618749 4.618749\n4.618749 0.000000 4.618749\n4.618749 4.618749 0.000000\nAl Co O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.125000 Co\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.032821 0.467179 0.032821 O\n0.782821 0.217179 0.782821 O\n0.032821 0.032821 0.467179 O\n0.467179 0.032821 0.032821 O\n0.032821 0.467179 0.467179 O\n0.467179 0.467179 0.032821 O\n0.467179 0.032821 0.467179 O\n0.217179 0.782821 0.782821 O\n0.782821 0.217179 0.217179 O\n0.217179 0.782821 0.217179 O\n0.782821 0.782821 0.217179 O\n0.217179 0.217179 0.782821 O\n",
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"formula_full": "Al4 Co4 O14",
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{
"id": "mp-1225254",
"created_at": "2022-09-04T14:48:14.716358Z",
"structure_string": "Eu2 Ag2 Ge2\n1.0\n2.341496 5.418974 0.000000\n-2.341496 5.418974 0.000000\n0.000000 5.256937 5.545235\nEu Ag Ge\n2 2 2\ndirect\n0.537854 0.537854 0.707793 Eu\n0.462146 0.462146 0.292207 Eu\n0.173659 0.173659 0.272825 Ag\n0.826341 0.826341 0.727175 Ag\n0.844824 0.844824 0.107270 Ge\n0.155176 0.155176 0.892730 Ge\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"Ag",
"Ge"
],
"chemical_system": "Ag-Eu-Ge",
"density": 7.84646408860708,
"density_atomic": 0.04263740958751415,
"volume": 140.72149452899754,
"volume_molar": 14.124077466853217,
"formula_full": "Eu2 Ag2 Ge2",
"formula_reduced": "EuAgGe",
"formula_anonymous": "ABC",
"energy": -38.23275878,
"energy_per_atom": -6.372126463333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.23275878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.8781825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.853000Z",
"spacegroup": 12
},
{
"id": "mp-1227194",
"created_at": "2022-09-04T14:48:14.721065Z",
"structure_string": "Ca1 La3 Fe4 O12\n1.0\n7.864064 0.000000 0.000000\n0.000000 5.559366 0.000000\n0.000000 0.005764 5.568198\nCa La Fe O\n1 3 4 12\ndirect\n0.000000 0.492492 0.468125 Ca\n0.000000 0.007098 0.969518 La\n0.500000 0.506537 0.529978 La\n0.500000 0.994754 0.031150 La\n0.245649 0.000775 0.499738 Fe\n0.753844 0.499550 0.000550 Fe\n0.754351 0.000775 0.499738 Fe\n0.246156 0.499550 0.000550 Fe\n0.787151 0.213303 0.213188 O\n0.208016 0.284039 0.715394 O\n0.291578 0.783729 0.784106 O\n0.706094 0.720118 0.280980 O\n0.708422 0.783729 0.784106 O\n0.293906 0.720118 0.280980 O\n0.212849 0.213303 0.213188 O\n0.791984 0.284039 0.715394 O\n0.000000 0.577187 0.021992 O\n0.000000 0.916800 0.516799 O\n0.500000 0.426766 0.985930 O\n0.500000 0.075339 0.488594 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O",
"density": 5.949245303645515,
"density_atomic": 0.0821567062735673,
"volume": 243.43721781400944,
"volume_molar": 7.330065959493722,
"formula_full": "Ca1 La3 Fe4 O12",
"formula_reduced": "CaLa3(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -163.75366896999998,
"energy_per_atom": -8.1876834485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.48566897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.000648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.854000Z",
"spacegroup": 6
}
]
}