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{
"id": "mp-1396276",
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{
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{
"id": "mp-1224222",
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{
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"created_at": "2022-09-04T14:42:26.210839Z",
"structure_string": "La12 Co4\n1.0\n6.535868 0.000000 0.000000\n0.000000 7.058111 0.000000\n0.000000 0.000000 10.044587\nLa Co\n12 4\ndirect\n0.827403 0.665800 0.071720 La\n0.672597 0.165800 0.071720 La\n0.172597 0.334200 0.928280 La\n0.327403 0.834200 0.571720 La\n0.854590 0.949026 0.750000 La\n0.145410 0.050974 0.250000 La\n0.172597 0.334200 0.571720 La\n0.672597 0.165800 0.428280 La\n0.327403 0.834200 0.928280 La\n0.827403 0.665800 0.428280 La\n0.354590 0.550974 0.250000 La\n0.645410 0.449026 0.750000 La\n0.562159 0.881472 0.250000 Co\n0.437841 0.118528 0.750000 Co\n0.062159 0.618528 0.750000 Co\n0.937841 0.381472 0.250000 Co\n",
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"formula_full": "La12 Co4",
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{
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"structure_string": "Al2 Os1\n1.0\n-1.591904 1.591904 4.167870\n1.591904 -1.591904 4.167870\n1.591904 1.591904 -4.167870\nAl Os\n2 1\ndirect\n0.338229 0.338229 0.000000 Al\n0.661771 0.661771 0.000000 Al\n0.000000 0.000000 0.000000 Os\n",
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{
"id": "mp-772297",
"created_at": "2022-09-04T14:41:59.728015Z",
"structure_string": "Li4 Cr4 O14\n1.0\n6.508839 0.000000 0.000000\n0.719211 6.649096 0.000000\n2.805742 0.512617 6.601696\nLi Cr O\n4 4 14\ndirect\n0.090920 0.543177 0.368809 Li\n0.732402 0.829932 0.221613 Li\n0.598080 0.630349 0.880004 Li\n0.969855 0.216380 0.809275 Li\n0.197082 0.042371 0.199173 Cr\n0.638128 0.385576 0.288061 Cr\n0.107653 0.684080 0.780367 Cr\n0.504807 0.121982 0.731943 Cr\n0.443403 0.960314 0.189007 O\n0.106150 0.233230 0.339124 O\n0.475974 0.514342 0.186726 O\n0.810979 0.232212 0.127747 O\n0.236505 0.845093 0.593230 O\n0.025314 0.495561 0.688841 O\n0.474662 0.243338 0.515796 O\n0.023971 0.861491 0.285033 O\n0.776934 0.544131 0.344229 O\n0.618618 0.897725 0.690251 O\n0.242471 0.115629 0.928641 O\n0.279108 0.598113 0.896436 O\n0.665900 0.248106 0.791369 O\n0.873631 0.802121 0.938973 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "Li4 Cr4 O14",
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"spacegroup": 1
},
{
"id": "mp-1026561",
"created_at": "2022-09-04T14:41:24.765450Z",
"structure_string": "Sr1 Mg14 Sb1\n1.0\n6.556494 0.000000 -0.000000\n-3.278247 5.678090 0.000000\n-0.000000 0.000000 10.607978\nSr Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Sr\n0.173809 0.836904 0.125000 Mg\n0.161986 0.830992 0.625000 Mg\n0.663096 0.326191 0.125000 Mg\n0.669008 0.338014 0.625000 Mg\n0.663096 0.836904 0.125000 Mg\n0.669008 0.830992 0.625000 Mg\n0.336836 0.163164 0.381879 Mg\n0.336836 0.163164 0.868121 Mg\n0.336836 0.673672 0.381879 Mg\n0.336836 0.673672 0.868121 Mg\n0.826328 0.163164 0.381879 Mg\n0.826328 0.163164 0.868121 Mg\n0.833333 0.666667 0.369936 Mg\n0.833333 0.666667 0.880064 Mg\n0.166667 0.333333 0.625000 Sb\n",
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],
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"density": 2.3111534377502796,
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"volume": 394.91765585462133,
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"formula_full": "Sr1 Mg14 Sb1",
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"spacegroup": 187
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{
"id": "mp-1220633",
"created_at": "2022-09-04T14:40:08.067538Z",
"structure_string": "Nd4 Sn8 Ir1\n1.0\n0.000000 0.000000 4.511682\n4.539744 0.000000 0.000000\n0.000000 17.441373 0.000000\nNd Sn Ir\n4 8 1\ndirect\n0.250000 0.000000 0.099575 Nd\n0.250000 0.500000 0.606738 Nd\n0.750000 0.500000 0.395818 Nd\n0.750000 0.000000 0.898599 Nd\n0.250000 0.500000 0.234967 Sn\n0.250000 0.000000 0.748709 Sn\n0.750000 0.000000 0.234976 Sn\n0.750000 0.500000 0.754503 Sn\n0.250000 0.000000 0.461853 Sn\n0.250000 0.500000 0.940777 Sn\n0.750000 0.500000 0.058056 Sn\n0.750000 0.000000 0.571715 Sn\n0.250000 0.000000 0.313715 Ir\n",
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"volume": 357.23213131028587,
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"formula_full": "Nd4 Sn8 Ir1",
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{
"id": "mp-1280525",
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"structure_string": "Li4 Ni6 Sn2 O16\n1.0\n-2.957212 5.083952 -0.054058\n0.054416 -3.407819 4.793398\n9.041356 5.178153 0.152187\nLi Ni Sn O\n4 6 2 16\ndirect\n0.055590 0.108740 0.179594 Li\n0.570801 0.123978 0.679650 Li\n0.429392 0.876102 0.320356 Li\n0.944220 0.891202 0.820383 Li\n0.499840 0.500056 0.999977 Ni\n0.000222 0.000163 0.500015 Ni\n0.499611 0.000010 0.000059 Ni\n0.500335 0.499991 0.500065 Ni\n0.999888 0.499724 0.999905 Ni\n0.000026 0.500045 0.500008 Ni\n0.259012 0.509111 0.749963 Sn\n0.741073 0.491042 0.249998 Sn\n0.147440 0.249169 0.396403 O\n0.647112 0.249085 0.896344 O\n0.352477 0.750696 0.103642 O\n0.853016 0.750932 0.603688 O\n0.365186 0.711365 0.601532 O\n0.847710 0.705431 0.109421 O\n0.386619 0.283010 0.619133 O\n0.835734 0.232251 0.119080 O\n0.904022 0.261836 0.609539 O\n0.390115 0.236722 0.101587 O\n0.609604 0.763456 0.898466 O\n0.096171 0.738295 0.390435 O\n0.163845 0.767545 0.880883 O\n0.613596 0.716950 0.380988 O\n0.152059 0.294400 0.890400 O\n0.635282 0.288692 0.398490 O\n",
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{
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"structure_string": "Dy2 Ag2 Sb4\n1.0\n4.327757 0.000000 0.000000\n0.000000 4.327757 0.000000\n0.000000 0.000000 10.552076\nDy Ag Sb\n2 2 4\ndirect\n0.500000 0.000000 0.264043 Dy\n0.000000 0.500000 0.735957 Dy\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.500000 Sb\n0.500000 0.000000 0.815393 Sb\n0.000000 0.500000 0.184607 Sb\n",
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{
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"created_at": "2022-09-04T14:47:11.596007Z",
"structure_string": "La3 Ti1 Ga5 O14\n1.0\n4.146809 -7.182483 0.000000\n4.146809 7.182483 0.000000\n0.000000 0.000000 5.153118\nLa Ti Ga O\n3 1 5 14\ndirect\n0.576301 0.000000 0.000000 La\n0.000000 0.576301 0.000000 La\n0.423699 0.423699 0.000000 La\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.529713 Ga\n0.666667 0.333333 0.470287 Ga\n0.238938 0.000000 0.500000 Ga\n0.000000 0.238938 0.500000 Ga\n0.761062 0.761062 0.500000 Ga\n0.142062 0.217650 0.234177 O\n0.782350 0.924412 0.234177 O\n0.217650 0.142062 0.765823 O\n0.075588 0.857938 0.234177 O\n0.924412 0.782350 0.765823 O\n0.857938 0.075588 0.765823 O\n0.333333 0.666667 0.177553 O\n0.666667 0.333333 0.822447 O\n0.455888 0.146915 0.302636 O\n0.853085 0.308972 0.302636 O\n0.146915 0.455888 0.697364 O\n0.691028 0.544112 0.302636 O\n0.308972 0.853085 0.697364 O\n0.544112 0.691028 0.697364 O\n",
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{
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"structure_string": "Na4 Li2 Al2 F12\n1.0\n5.444910 0.000000 0.000000\n0.000000 5.332413 0.000000\n0.000000 5.317711 7.582616\nNa Li Al F\n4 2 2 12\ndirect\n0.956120 0.760050 0.249690 Na\n0.043880 0.239950 0.750310 Na\n0.543880 0.760050 0.749690 Na\n0.456120 0.239950 0.250310 Na\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.023113 0.345205 0.234466 F\n0.476887 0.345205 0.734466 F\n0.976887 0.654795 0.765534 F\n0.523113 0.654795 0.265534 F\n0.193009 0.184624 0.039002 F\n0.224892 0.732550 0.456290 F\n0.806991 0.815376 0.960998 F\n0.306991 0.184624 0.539002 F\n0.693009 0.815376 0.460998 F\n0.775108 0.267450 0.543710 F\n0.275108 0.732550 0.956290 F\n0.724892 0.267450 0.043710 F\n",
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],
"chemical_system": "Al-F-Li-Na",
"density": 2.9248698669761746,
"density_atomic": 0.09084404182922148,
"volume": 220.15753149334964,
"volume_molar": 6.629098220135422,
"formula_full": "Na4 Li2 Al2 F12",
"formula_reduced": "Na2LiAlF6",
"formula_anonymous": "ABC2D6",
"energy": -108.05135104,
"energy_per_atom": -5.402567552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.50735104,
"band_gap": 7.6173,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.603000Z",
"spacegroup": 14
}
]
}