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{
"id": "mp-756577",
"created_at": "2022-09-04T14:45:09.231133Z",
"structure_string": "Li8 Mn2 Nb2 W4 O24\n1.0\n-5.435991 2.874344 -4.249936\n-4.824783 6.288618 4.392778\n5.447257 2.894060 -4.251207\nLi Mn Nb W O\n8 2 2 4 24\ndirect\n0.568294 0.272635 0.434926 Li\n0.068307 0.272621 0.934897 Li\n0.316176 0.799698 0.179652 Li\n0.816137 0.799697 0.679598 Li\n0.303011 0.801770 0.694719 Li\n0.802928 0.801790 0.194808 Li\n0.604643 0.256504 0.893686 Li\n0.104620 0.256523 0.393683 Li\n0.498509 0.998355 0.500869 Mn\n0.998740 0.998115 0.000851 Mn\n0.233459 0.518269 0.264969 Nb\n0.733438 0.518229 0.764860 Nb\n0.241331 0.496929 0.754185 W\n0.998810 0.012842 0.509244 W\n0.498802 0.012836 0.009273 W\n0.741311 0.496909 0.254163 W\n0.539611 0.426073 0.767338 O\n0.039551 0.426237 0.267537 O\n0.214483 0.724990 0.915843 O\n0.714498 0.724972 0.415805 O\n0.042013 0.044007 0.274221 O\n0.542022 0.044037 0.774266 O\n0.225305 0.427068 0.956837 O\n0.725325 0.427041 0.456863 O\n0.280982 0.934016 0.517464 O\n0.781017 0.933991 0.017505 O\n0.068585 0.749218 0.307814 O\n0.568571 0.749211 0.807824 O\n0.947602 0.245017 0.673759 O\n0.447597 0.244976 0.173755 O\n0.732592 0.047200 0.464445 O\n0.232619 0.047163 0.964457 O\n0.795023 0.557938 0.026014 O\n0.295134 0.558044 0.526173 O\n0.985459 0.934232 0.711298 O\n0.485469 0.934365 0.211413 O\n0.821402 0.266390 0.053234 O\n0.321342 0.266463 0.553234 O\n0.475801 0.558011 0.206039 O\n0.975885 0.558022 0.706082 O\n",
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"volume_molar": 6.461527861646553,
"formula_full": "Li8 Mn2 Nb2 W4 O24",
"formula_reduced": "Li4MnNb(WO6)2",
"formula_anonymous": "ABC2D4E12",
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"energy_uncorrected": -282.96895002,
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"updated_at": "2021-11-28T01:36:55.327000Z",
"spacegroup": 1
},
{
"id": "mp-761025",
"created_at": "2022-09-04T14:45:10.839539Z",
"structure_string": "Rb12 In4 O12\n1.0\n7.106804 0.000000 0.000000\n0.000000 7.160827 0.000000\n0.000000 7.035411 13.066532\nRb In O\n12 4 12\ndirect\n0.556356 0.785140 0.893457 Rb\n0.951873 0.268281 0.115697 Rb\n0.582246 0.618414 0.182588 Rb\n0.082246 0.381586 0.317412 Rb\n0.451873 0.731719 0.384303 Rb\n0.056356 0.214860 0.606543 Rb\n0.943644 0.785140 0.393457 Rb\n0.548127 0.268281 0.615697 Rb\n0.917754 0.618414 0.682588 Rb\n0.417754 0.381586 0.817412 Rb\n0.048127 0.731719 0.884303 Rb\n0.443644 0.214860 0.106543 Rb\n0.128835 0.834929 0.085917 In\n0.628835 0.165071 0.414083 In\n0.371165 0.834929 0.585917 In\n0.871165 0.165071 0.914083 In\n0.257940 0.587782 0.073259 O\n0.839785 0.848531 0.037879 O\n0.695295 0.163730 0.277835 O\n0.195295 0.836270 0.222165 O\n0.339785 0.151469 0.462121 O\n0.757940 0.412218 0.426741 O\n0.242060 0.587782 0.573259 O\n0.660215 0.848531 0.537879 O\n0.804705 0.163730 0.777835 O\n0.304705 0.836270 0.722165 O\n0.160215 0.151469 0.962121 O\n0.742060 0.412218 0.926741 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"In",
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],
"chemical_system": "In-O-Rb",
"density": 4.18748063748954,
"density_atomic": 0.042107569603653666,
"volume": 664.9635745676104,
"volume_molar": 14.301800879710378,
"formula_full": "Rb12 In4 O12",
"formula_reduced": "Rb3InO3",
"formula_anonymous": "AB3C3",
"energy": -127.66555382,
"energy_per_atom": -4.559484065,
"energy_above_hull": null,
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"energy_uncorrected": -119.42155382,
"band_gap": 1.7373000000000005,
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"updated_at": "2021-11-28T01:36:52.107000Z",
"spacegroup": 14
},
{
"id": "mp-885625",
"created_at": "2022-09-04T14:45:08.732733Z",
"structure_string": "Li4 V1 Ni3 O8\n1.0\n5.093247 -2.939104 0.000000\n5.093247 2.939104 0.000000\n3.397210 0.000000 4.799840\nLi V Ni O\n4 1 3 8\ndirect\n0.503941 0.503941 0.503941 Li\n0.498930 0.006435 0.006435 Li\n0.006435 0.006435 0.498930 Li\n0.006435 0.498930 0.006435 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.741703 0.741703 0.741703 O\n0.765755 0.236903 0.236903 O\n0.236903 0.236903 0.765755 O\n0.258297 0.258297 0.258297 O\n0.236903 0.765755 0.236903 O\n0.234245 0.763097 0.763097 O\n0.763097 0.763097 0.234245 O\n0.763097 0.234245 0.763097 O\n",
"nsites": 16,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-V",
"density": 4.4231626378617666,
"density_atomic": 0.11134059413635995,
"volume": 143.70320298816296,
"volume_molar": 5.408755725359812,
"formula_full": "Li4 V1 Ni3 O8",
"formula_reduced": "Li4VNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -103.00629692,
"energy_per_atom": -6.4378935575,
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"updated_at": "2021-11-28T01:36:46.637000Z",
"spacegroup": 160
},
{
"id": "mp-756377",
"created_at": "2022-09-04T14:45:10.856826Z",
"structure_string": "Li3 Mn4 Fe1 O8\n1.0\n2.991575 5.430790 0.000000\n-2.991575 5.430790 0.000000\n0.000000 3.298023 4.998450\nLi Mn Fe O\n3 4 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Fe\n0.728676 0.728676 0.790814 O\n0.746060 0.261997 0.752801 O\n0.261997 0.746060 0.752801 O\n0.247932 0.247932 0.770910 O\n0.752068 0.752068 0.229090 O\n0.738003 0.253940 0.247199 O\n0.253940 0.738003 0.247199 O\n0.271324 0.271324 0.209186 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.33922288425746,
"density_atomic": 0.09851258833095847,
"volume": 162.41579143415782,
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"formula_full": "Li3 Mn4 Fe1 O8",
"formula_reduced": "Li3Mn4FeO8",
"formula_anonymous": "AB3C4D8",
"energy": -122.80945713,
"energy_per_atom": -7.675591070625,
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"updated_at": "2021-11-28T01:36:55.248000Z",
"spacegroup": 12
},
{
"id": "mp-33526",
"created_at": "2022-09-04T14:45:10.865953Z",
"structure_string": "Li2 Bi2 S4\n1.0\n-2.789458 2.789458 5.637873\n2.789458 -2.789458 5.637873\n2.789458 2.789458 -5.637873\nLi Bi S\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.999309 0.499309 0.500000 S\n0.750691 0.750691 0.000000 S\n0.500691 0.000691 0.500000 S\n0.249309 0.249309 0.000000 S\n",
"nsites": 8,
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"elements": [
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"Bi",
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],
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"density": 5.3003177711523985,
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"volume": 175.4748716716714,
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"formula_full": "Li2 Bi2 S4",
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"updated_at": "2021-11-28T01:36:51.135000Z",
"spacegroup": 141
},
{
"id": "mp-1079373",
"created_at": "2022-09-04T14:45:10.871247Z",
"structure_string": "La2 Ti1 Ni1 O6\n1.0\n0.000000 3.943819 3.943819\n3.943819 0.000000 3.943819\n3.943819 3.943819 0.000000\nLa Ti Ni O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 La\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.745949 0.745949 0.254051 O\n0.254051 0.254051 0.745949 O\n0.745949 0.254051 0.254051 O\n0.254051 0.745949 0.745949 O\n0.745949 0.254051 0.745949 O\n0.254051 0.745949 0.254051 O\n",
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"elements": [
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],
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"density_atomic": 0.08151153645619892,
"volume": 122.68202066554844,
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"formula_full": "La2 Ti1 Ni1 O6",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:45:10.901970Z",
"structure_string": "Li2 Al2 H8\n1.0\n-2.287878 2.287878 5.109060\n2.287878 -2.287878 5.109060\n2.287878 2.287878 -5.109060\nLi Al H\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.750000 0.250000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.580442 0.507647 0.420032 H\n0.087615 0.160410 0.579968 H\n0.910410 0.830442 0.572795 H\n0.257647 0.337615 0.427205 H\n0.169558 0.742353 0.079968 H\n0.662385 0.089590 0.920032 H\n0.839590 0.419558 0.927205 H\n0.492353 0.912385 0.072795 H\n",
"nsites": 12,
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],
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"volume": 106.97116329415573,
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"formula_full": "Li2 Al2 H8",
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{
"id": "mp-760967",
"created_at": "2022-09-04T14:45:13.105592Z",
"structure_string": "Na4 V26 O44\n1.0\n5.155354 -5.796321 0.000000\n5.155354 5.796321 0.000000\n0.000000 0.000000 14.073054\nNa V O\n4 26 44\ndirect\n0.661686 0.661686 0.906543 Na\n0.161686 0.161686 0.593457 Na\n0.838314 0.838314 0.406543 Na\n0.338314 0.338314 0.093457 Na\n0.067371 0.811442 0.182191 V\n0.188558 0.932629 0.817809 V\n0.228897 0.771103 0.500000 V\n0.062140 0.552646 0.651854 V\n0.447354 0.937860 0.348146 V\n0.052646 0.562140 0.848146 V\n0.437860 0.947354 0.151854 V\n0.271103 0.728897 0.000000 V\n0.311442 0.567371 0.317809 V\n0.432629 0.688558 0.682191 V\n0.000000 0.000000 0.000000 V\n0.330929 0.330929 0.840311 V\n0.830929 0.830929 0.659689 V\n0.500000 0.500000 0.500000 V\n0.669071 0.669071 0.159689 V\n0.169071 0.169071 0.340311 V\n0.688558 0.432629 0.682191 V\n0.567371 0.311442 0.317809 V\n0.728897 0.271103 0.000000 V\n0.947354 0.437860 0.151854 V\n0.562140 0.052646 0.848146 V\n0.937860 0.447354 0.348146 V\n0.552646 0.062140 0.651854 V\n0.771103 0.228897 0.500000 V\n0.932629 0.188558 0.817809 V\n0.811442 0.067371 0.182191 V\n0.020812 0.768013 0.574949 O\n0.231987 0.979188 0.425051 O\n0.052818 0.784931 0.921809 O\n0.215069 0.947182 0.078191 O\n0.120121 0.610371 0.093480 O\n0.389629 0.879879 0.906520 O\n0.209565 0.709565 0.750000 O\n0.290435 0.790435 0.250000 O\n0.110371 0.620121 0.406520 O\n0.379879 0.889629 0.593480 O\n0.114272 0.369910 0.758432 O\n0.630090 0.885728 0.241568 O\n0.614272 0.869910 0.741568 O\n0.130090 0.385728 0.258432 O\n0.284931 0.552818 0.578191 O\n0.447182 0.715069 0.421809 O\n0.268013 0.520812 0.925051 O\n0.479188 0.731987 0.074949 O\n0.140204 0.140204 0.900459 O\n0.495777 0.495777 0.758681 O\n0.995777 0.995777 0.741319 O\n0.640204 0.640204 0.599541 O\n0.359796 0.359796 0.400459 O\n0.504223 0.504223 0.241319 O\n0.859796 0.859796 0.099541 O\n0.004223 0.004223 0.258681 O\n0.520812 0.268013 0.925051 O\n0.731987 0.479188 0.074949 O\n0.552818 0.284931 0.578191 O\n0.715069 0.447182 0.421809 O\n0.869910 0.614272 0.741568 O\n0.885728 0.630090 0.241568 O\n0.369910 0.114272 0.758432 O\n0.385728 0.130090 0.258432 O\n0.889629 0.379879 0.593480 O\n0.620121 0.110371 0.406520 O\n0.709565 0.209565 0.750000 O\n0.790435 0.290435 0.250000 O\n0.879879 0.389629 0.906520 O\n0.610371 0.120121 0.093480 O\n0.784931 0.052818 0.921809 O\n0.947182 0.215069 0.078191 O\n0.768013 0.020812 0.574949 O\n0.979188 0.231987 0.425051 O\n",
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"formula_full": "Na4 V26 O44",
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},
{
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{
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{
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"structure_string": "Y2 Lu2 Ga12\n1.0\n3.054882 -5.291211 0.000000\n3.054882 5.291211 0.000000\n0.000000 0.000000 9.550519\nY Lu Ga\n2 2 12\ndirect\n0.333333 0.666667 0.750000 Y\n0.666667 0.333333 0.250000 Y\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.816375 0.183625 0.750000 Ga\n0.816375 0.632750 0.750000 Ga\n0.367250 0.183625 0.750000 Ga\n0.183625 0.816375 0.250000 Ga\n0.183625 0.367250 0.250000 Ga\n0.632750 0.816375 0.250000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n",
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{
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]
}