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{
"id": "mp-1221814",
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"structure_string": "Mn1 Fe5 O8\n1.0\n5.320712 -3.030679 0.000000\n5.320712 3.030679 0.000000\n3.594436 0.000000 4.957320\nMn Fe O\n1 5 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.123672 0.123672 0.123672 Fe\n0.876328 0.876328 0.876328 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.745155 0.745155 0.745155 O\n0.752242 0.265967 0.752242 O\n0.265967 0.752242 0.752242 O\n0.752242 0.752242 0.265967 O\n0.254845 0.254845 0.254845 O\n0.247758 0.734033 0.247758 O\n0.734033 0.247758 0.247758 O\n0.247758 0.247758 0.734033 O\n",
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{
"id": "mp-1518030",
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"structure_string": "Ba4 Sr4 Pr4 W4 O24\n1.0\n8.606620 0.000000 0.000000\n0.000000 8.588778 0.000000\n0.000000 0.000000 8.616808\nBa Sr Pr W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.747588 0.749596 0.749642 Pr\n0.252412 0.250404 0.749642 Pr\n0.252412 0.749596 0.250358 Pr\n0.747588 0.250404 0.250358 Pr\n0.252923 0.250398 0.249716 W\n0.747077 0.749602 0.249716 W\n0.747077 0.250398 0.750284 W\n0.252923 0.749602 0.750284 W\n0.021684 0.221104 0.278718 O\n0.978316 0.778896 0.278718 O\n0.978316 0.221104 0.721282 O\n0.021684 0.778896 0.721282 O\n0.289590 0.021248 0.213480 O\n0.289590 0.978752 0.786520 O\n0.710410 0.978752 0.213480 O\n0.710410 0.021248 0.786520 O\n0.222154 0.280635 0.018680 O\n0.777846 0.280635 0.981320 O\n0.222154 0.719365 0.981320 O\n0.777846 0.719365 0.018680 O\n0.480185 0.291116 0.211741 O\n0.519815 0.708884 0.211741 O\n0.519815 0.291116 0.788259 O\n0.480185 0.708884 0.788259 O\n0.213002 0.478229 0.290644 O\n0.213002 0.521771 0.709356 O\n0.786998 0.521771 0.290644 O\n0.786998 0.478229 0.709356 O\n0.291197 0.210764 0.479990 O\n0.708803 0.210764 0.520010 O\n0.291197 0.789236 0.520010 O\n0.708803 0.789236 0.479990 O\n",
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"elements": [
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"formula_full": "Ba4 Sr4 Pr4 W4 O24",
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"spacegroup": 16
},
{
"id": "mp-1223545",
"created_at": "2022-09-04T14:43:05.563433Z",
"structure_string": "K2 Mn4 O8\n1.0\n-0.008236 -2.951860 -0.000509\n-6.402701 -1.493586 0.423511\n-0.191516 -0.001050 -10.640059\nK Mn O\n2 4 8\ndirect\n0.992696 0.992517 0.476503 K\n0.980729 0.031281 0.920460 K\n0.725259 0.525728 0.619765 Mn\n0.254638 0.469165 0.375775 Mn\n0.222934 0.535020 0.871663 Mn\n0.754052 0.472996 0.123226 Mn\n0.796512 0.389730 0.776473 O\n0.184884 0.606711 0.221893 O\n0.665285 0.642805 0.451634 O\n0.314503 0.350781 0.545983 O\n0.646759 0.685942 0.954701 O\n0.327870 0.330000 0.033274 O\n0.136185 0.699066 0.677849 O\n0.841343 0.301160 0.317301 O\n",
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"density": 3.5153124387142505,
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"volume": 201.2044821915709,
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"formula_full": "K2 Mn4 O8",
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"energy": -105.74860017,
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},
{
"id": "mp-1099306",
"created_at": "2022-09-04T14:43:05.575129Z",
"structure_string": "Cs1 Mg6 Co1\n1.0\n4.513172 -6.622714 0.000000\n4.513172 6.622714 0.000000\n0.000000 0.000000 3.906970\nCs Mg Co\n1 6 1\ndirect\n0.171920 0.828080 0.000000 Cs\n0.685131 0.833886 0.000000 Mg\n0.166114 0.314869 0.000000 Mg\n0.768218 0.550712 0.500000 Mg\n0.449288 0.231782 0.500000 Mg\n0.819418 0.180582 0.500000 Mg\n0.408531 0.591469 0.500000 Mg\n0.531384 0.468616 0.000000 Co\n",
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"density": 2.400777306328177,
"density_atomic": 0.03425326931558415,
"volume": 233.5543485293024,
"volume_molar": 17.581214524419476,
"formula_full": "Cs1 Mg6 Co1",
"formula_reduced": "CsMg6Co",
"formula_anonymous": "ABC6",
"energy": -15.10021901,
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"updated_at": "2021-11-28T01:36:01.993000Z",
"spacegroup": 38
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{
"id": "mp-1181557",
"created_at": "2022-09-04T14:43:05.589565Z",
"structure_string": "Cu2 Ge2 O6\n1.0\n4.409282 0.000000 0.000000\n0.000000 11.702809 0.000000\n0.000000 0.000000 3.017142\nCu Ge O\n2 2 6\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.063368 0.250000 0.500000 Ge\n0.936632 0.750000 0.500000 Ge\n0.840881 0.250000 0.000000 O\n0.159119 0.750000 0.000000 O\n0.259102 0.382806 0.500000 O\n0.740898 0.617194 0.500000 O\n0.259102 0.117194 0.500000 O\n0.740898 0.882806 0.500000 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cu-Ge-O",
"density": 3.9289610394505043,
"density_atomic": 0.06423123272328328,
"volume": 155.68749930553776,
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"formula_full": "Cu2 Ge2 O6",
"formula_reduced": "CuGeO3",
"formula_anonymous": "ABC3",
"energy": -60.00480524,
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"updated_at": "2021-11-28T01:35:55.804000Z",
"spacegroup": 51
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{
"id": "mp-28824",
"created_at": "2022-09-04T14:43:05.591050Z",
"structure_string": "Na12 Co4 O8\n1.0\n4.679122 0.000000 0.000000\n0.000000 9.447180 0.001212\n0.000000 -0.001523 9.447213\nNa Co O\n12 4 8\ndirect\n0.500000 0.141271 0.141269 Na\n0.500000 0.858723 0.858722 Na\n0.000000 0.358715 0.641284 Na\n0.000000 0.641283 0.358717 Na\n0.000000 0.026077 0.658346 Na\n0.000000 0.973921 0.341653 Na\n0.500000 0.841635 0.526074 Na\n0.500000 0.158365 0.473926 Na\n0.000000 0.658347 0.026079 Na\n0.500000 0.473926 0.158366 Na\n0.000000 0.341650 0.973922 Na\n0.500000 0.526075 0.841635 Na\n0.000000 0.323020 0.323063 Co\n0.500000 0.823008 0.176931 Co\n0.500000 0.176901 0.822979 Co\n0.000000 0.676955 0.676956 Co\n0.500000 0.040102 0.695193 O\n0.000000 0.804832 0.540065 O\n0.500000 0.695172 0.040085 O\n0.000000 0.459942 0.195151 O\n0.500000 0.304880 0.959975 O\n0.000000 0.540066 0.804836 O\n0.500000 0.959953 0.304858 O\n0.000000 0.195181 0.459913 O\n",
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"density": 2.5432603226275163,
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"volume": 417.6094091567294,
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"formula_full": "Na12 Co4 O8",
"formula_reduced": "Na3CoO2",
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"energy": -115.4824236,
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"spacegroup": 136
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{
"id": "mp-1022717",
"created_at": "2022-09-04T14:43:05.914825Z",
"structure_string": "Ce4 Se8\n1.0\n2.093031 -3.625235 0.000000\n2.093031 3.625235 0.000000\n0.000000 0.000000 25.692012\nCe Se\n4 8\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.333333 0.666667 0.440845 Se\n0.666667 0.333333 0.559155 Se\n0.666667 0.333333 0.940845 Se\n0.333333 0.666667 0.059155 Se\n0.666667 0.333333 0.314234 Se\n0.333333 0.666667 0.685766 Se\n0.333333 0.666667 0.814234 Se\n0.666667 0.333333 0.185766 Se\n",
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"formula_full": "Ce4 Se8",
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{
"id": "mp-1200872",
"created_at": "2022-09-04T14:43:05.806150Z",
"structure_string": "Ca4 Ti8 Fe4 O24\n1.0\n7.573507 0.000000 0.000000\n0.000000 7.573507 0.000000\n0.000000 0.000000 7.626458\nCa Ti Fe O\n4 8 4 24\ndirect\n0.000000 0.500000 0.028062 Ca\n0.000000 0.500000 0.528062 Ca\n0.500000 0.000000 0.471938 Ca\n0.500000 0.000000 0.971938 Ca\n0.750000 0.250000 0.250000 Ti\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.250000 Ti\n0.250000 0.750000 0.250000 Ti\n0.750000 0.250000 0.750000 Ti\n0.250000 0.250000 0.750000 Ti\n0.750000 0.750000 0.750000 Ti\n0.250000 0.750000 0.750000 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.694749 0.786820 O\n0.000000 0.305251 0.786820 O\n0.194749 0.500000 0.286820 O\n0.805251 0.500000 0.286820 O\n0.500000 0.805251 0.713180 O\n0.500000 0.194749 0.713180 O\n0.305251 0.000000 0.213180 O\n0.694749 0.000000 0.213180 O\n0.293177 0.500000 0.679677 O\n0.706823 0.500000 0.679677 O\n0.000000 0.793177 0.179677 O\n0.000000 0.206823 0.179677 O\n0.206823 0.000000 0.820323 O\n0.793177 0.000000 0.820323 O\n0.500000 0.706823 0.320323 O\n0.500000 0.293177 0.320323 O\n0.693371 0.693371 0.000000 O\n0.306629 0.693371 0.000000 O\n0.693371 0.306629 0.000000 O\n0.306629 0.306629 0.000000 O\n0.193371 0.193371 0.500000 O\n0.806629 0.193371 0.500000 O\n0.193371 0.806629 0.500000 O\n0.806629 0.806629 0.500000 O\n",
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"volume": 437.4384411038195,
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"formula_full": "Ca4 Ti8 Fe4 O24",
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"energy": -348.76044947,
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"spacegroup": 137
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{
"id": "mp-1205202",
"created_at": "2022-09-04T14:43:05.816166Z",
"structure_string": "Ga6 P12 O54\n1.0\n17.151760 0.000000 0.000000\n0.000000 9.023775 0.000000\n0.000000 4.499023 7.858804\nGa P O\n6 12 54\ndirect\n0.999560 0.333256 0.333235 Ga\n0.499560 0.666744 0.666765 Ga\n0.084910 0.001098 0.994361 Ga\n0.584910 0.998902 0.005639 Ga\n0.279366 0.332999 0.332721 Ga\n0.779366 0.667001 0.667279 Ga\n0.136946 0.111626 0.274476 P\n0.137660 0.274476 0.613191 P\n0.137030 0.612281 0.112601 P\n0.636946 0.888374 0.725524 P\n0.637660 0.725524 0.386809 P\n0.637030 0.387719 0.887399 P\n0.417896 0.044595 0.540555 P\n0.418144 0.541462 0.416325 P\n0.417376 0.415825 0.041998 P\n0.917896 0.955405 0.459445 P\n0.918144 0.458538 0.583675 P\n0.917376 0.584175 0.958002 P\n0.213229 0.250177 0.536373 O\n0.213007 0.537684 0.212712 O\n0.213092 0.211956 0.248009 O\n0.713229 0.749823 0.463627 O\n0.713007 0.462316 0.787288 O\n0.713092 0.788044 0.751991 O\n0.641460 0.030288 0.534608 O\n0.640922 0.533351 0.436901 O\n0.641070 0.436640 0.029310 O\n0.141460 0.969712 0.465392 O\n0.140922 0.466649 0.563099 O\n0.141070 0.563360 0.970690 O\n0.062540 0.217908 0.238652 O\n0.062538 0.236774 0.545384 O\n0.062375 0.543144 0.218279 O\n0.562540 0.782092 0.761348 O\n0.562538 0.763226 0.454616 O\n0.562375 0.456856 0.781721 O\n0.143997 0.159753 0.806365 O\n0.141755 0.806350 0.036580 O\n0.140697 0.032970 0.158166 O\n0.643997 0.840247 0.193635 O\n0.641755 0.193650 0.963420 O\n0.640697 0.967030 0.841834 O\n0.928751 0.132326 0.441445 O\n0.928821 0.443213 0.423988 O\n0.928687 0.423213 0.131663 O\n0.428751 0.867674 0.558555 O\n0.428821 0.556787 0.576012 O\n0.428687 0.576787 0.868337 O\n0.341410 0.123404 0.447648 O\n0.341529 0.449154 0.427784 O\n0.341211 0.427774 0.123319 O\n0.841410 0.876596 0.552352 O\n0.841529 0.550846 0.572216 O\n0.841211 0.572226 0.876681 O\n0.410524 0.026862 0.722017 O\n0.410729 0.722504 0.253413 O\n0.413623 0.253015 0.023452 O\n0.910524 0.973138 0.277983 O\n0.910729 0.277496 0.746587 O\n0.913623 0.746985 0.976548 O\n0.490827 0.151828 0.441567 O\n0.490911 0.443897 0.403082 O\n0.490306 0.406269 0.151241 O\n0.990827 0.848172 0.558433 O\n0.990911 0.556103 0.596918 O\n0.990306 0.593731 0.848759 O\n0.497884 0.124227 0.823142 O\n0.497319 0.838633 0.031001 O\n0.498898 0.024925 0.143048 O\n0.997884 0.875773 0.176858 O\n0.997319 0.161367 0.968999 O\n0.998898 0.975075 0.856952 O\n",
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{
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},
{
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{
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]
}