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{
"id": "mp-1208706",
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"structure_string": "Sm1 Ge12 Pt4\n1.0\n-4.363993 4.363993 4.363993\n4.363993 -4.363993 4.363993\n4.363993 4.363993 -4.363993\nSm Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Sm\n0.848723 0.646658 0.495381 Ge\n0.151277 0.353342 0.504619 Ge\n0.151277 0.646658 0.797934 Ge\n0.848723 0.353342 0.202066 Ge\n0.646658 0.495381 0.848723 Ge\n0.353342 0.504619 0.151277 Ge\n0.646658 0.797934 0.151277 Ge\n0.353342 0.202066 0.848723 Ge\n0.495381 0.848723 0.646658 Ge\n0.504619 0.151277 0.353342 Ge\n0.202066 0.848723 0.353342 Ge\n0.797934 0.151277 0.646658 Ge\n0.500000 0.500000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
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{
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"updated_at": "2021-11-28T01:35:23.575000Z",
"spacegroup": 38
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{
"id": "mp-1212033",
"created_at": "2022-09-04T14:41:09.865553Z",
"structure_string": "La46 Mg8 Pt14\n1.0\n5.170138 -8.954941 0.000000\n5.170138 8.954941 0.000000\n0.000000 0.000000 23.365362\nLa Mg Pt\n46 8 14\ndirect\n0.206545 0.413089 0.719254 La\n0.206545 0.793455 0.719254 La\n0.793455 0.586911 0.219254 La\n0.586911 0.793455 0.719254 La\n0.793455 0.206545 0.219254 La\n0.413089 0.206545 0.219254 La\n0.793027 0.586054 0.947134 La\n0.793027 0.206973 0.947134 La\n0.206973 0.413946 0.447134 La\n0.413946 0.206973 0.947134 La\n0.206973 0.793027 0.447134 La\n0.586054 0.793027 0.447134 La\n0.211190 0.422380 0.991058 La\n0.211190 0.788810 0.991058 La\n0.788810 0.577620 0.491058 La\n0.577620 0.788810 0.991058 La\n0.788810 0.211190 0.491058 La\n0.422380 0.211190 0.491058 La\n0.871147 0.742294 0.634807 La\n0.871147 0.128853 0.634807 La\n0.128853 0.257706 0.134807 La\n0.257706 0.128853 0.634807 La\n0.128853 0.871147 0.134807 La\n0.742294 0.871147 0.134807 La\n0.457523 0.915045 0.856220 La\n0.457523 0.542477 0.856220 La\n0.542477 0.084955 0.356220 La\n0.084955 0.542477 0.856220 La\n0.542477 0.457523 0.356220 La\n0.915045 0.457523 0.356220 La\n0.000000 0.000000 0.999365 La\n0.000000 0.000000 0.499365 La\n0.460704 0.921408 0.585247 La\n0.460704 0.539296 0.585247 La\n0.539296 0.078592 0.085247 La\n0.078592 0.539296 0.585247 La\n0.539296 0.460704 0.085247 La\n0.921408 0.460704 0.085247 La\n0.795624 0.591248 0.782238 La\n0.795624 0.204376 0.782238 La\n0.204376 0.408752 0.282238 La\n0.408752 0.204376 0.782238 La\n0.204376 0.795624 0.282238 La\n0.591248 0.795624 0.282238 La\n0.666667 0.333333 0.644323 La\n0.333333 0.666667 0.144323 La\n0.000000 0.000000 0.750213 Mg\n0.000000 0.000000 0.250213 Mg\n0.105736 0.211473 0.862658 Mg\n0.105736 0.894264 0.862658 Mg\n0.894264 0.788527 0.362658 Mg\n0.788527 0.894264 0.862658 Mg\n0.894264 0.105736 0.362658 Mg\n0.211473 0.105736 0.362658 Mg\n0.521302 0.042605 0.710044 Pt\n0.521302 0.478698 0.710044 Pt\n0.478698 0.957395 0.210044 Pt\n0.957395 0.478698 0.710044 Pt\n0.478698 0.521302 0.210044 Pt\n0.042605 0.521302 0.210044 Pt\n0.666667 0.333333 0.863377 Pt\n0.333333 0.666667 0.363377 Pt\n0.143197 0.286395 0.564487 Pt\n0.143197 0.856803 0.564487 Pt\n0.856803 0.713605 0.064487 Pt\n0.713605 0.856803 0.564487 Pt\n0.856803 0.143197 0.064487 Pt\n0.286395 0.143197 0.064487 Pt\n",
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"elements": [
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"volume": 2163.5521794895885,
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"formula_full": "La46 Mg8 Pt14",
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"spacegroup": 186
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{
"id": "mp-985828",
"created_at": "2022-09-04T14:41:03.680598Z",
"structure_string": "Ag1 Bi1 S2\n1.0\n4.034830 0.000000 0.000000\n0.000000 4.034830 0.000000\n0.000000 0.000000 5.556661\nAg Bi S\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Bi\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n",
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"density": 6.993350485012286,
"density_atomic": 0.04421764479087515,
"volume": 90.46162496708664,
"volume_molar": 13.619315973253151,
"formula_full": "Ag1 Bi1 S2",
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{
"id": "mp-862789",
"created_at": "2022-09-04T14:41:03.689903Z",
"structure_string": "Er2 Zn1 Ir1\n1.0\n0.000000 3.455176 3.455176\n3.455176 0.000000 3.455176\n3.455176 3.455176 0.000000\nEr Zn Ir\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Ir\n",
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"density": 11.918892744882235,
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"volume": 82.49744889054337,
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"formula_full": "Er2 Zn1 Ir1",
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"updated_at": "2021-11-28T01:34:59.677000Z",
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},
{
"id": "mp-1211180",
"created_at": "2022-09-04T14:41:03.691420Z",
"structure_string": "Li8 Pt2\n1.0\n-4.783790 -4.783790 0.000000\n-4.783790 0.000000 -4.783790\n0.000000 -4.783790 -4.783790\nLi Pt\n8 2\ndirect\n0.608081 0.608081 0.608081 Li\n0.175756 0.608081 0.608081 Li\n0.608081 0.175756 0.608081 Li\n0.574244 0.141919 0.141919 Li\n0.141919 0.141919 0.141919 Li\n0.608081 0.608081 0.175756 Li\n0.141919 0.574244 0.141919 Li\n0.141919 0.141919 0.574244 Li\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"volume": 218.95068868726784,
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"formula_full": "Li8 Pt2",
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{
"id": "mp-979416",
"created_at": "2022-09-04T14:41:03.691991Z",
"structure_string": "Ta2 Be2 O5\n1.0\n3.532616 0.000000 0.000000\n0.000000 3.532616 0.000000\n0.000000 0.000000 6.429034\nTa Be O\n2 2 5\ndirect\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.745611 Be\n0.000000 0.000000 0.254389 Be\n0.500000 0.000000 0.798011 O\n0.500000 0.000000 0.201989 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.798011 O\n0.000000 0.500000 0.201989 O\n",
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"formula_full": "Ta2 Be2 O5",
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{
"id": "mp-722050",
"created_at": "2022-09-04T14:41:10.472106Z",
"structure_string": "C4 Br2 N2 O2\n1.0\n4.517089 0.000000 0.000000\n-0.938040 6.235416 0.000000\n-1.203883 -3.291027 7.855237\nC Br N O\n4 2 2 2\ndirect\n0.827053 0.987804 0.689717 C\n0.172947 0.012196 0.310283 C\n0.646341 0.702019 0.773883 C\n0.353659 0.297981 0.226117 C\n0.773148 0.182409 0.749553 Br\n0.226852 0.817591 0.250447 Br\n0.501068 0.472577 0.841714 N\n0.498932 0.527423 0.158286 N\n0.988457 0.086882 0.596130 O\n0.011543 0.913118 0.403870 O\n",
"nsites": 10,
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"Br",
"N",
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"density": 2.010381378000358,
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{
"id": "mp-1026784",
"created_at": "2022-09-04T14:41:09.880788Z",
"structure_string": "Li1 Mg14 Sb1\n1.0\n6.357040 0.000000 0.000000\n-3.178520 5.505357 -0.000000\n-0.000000 0.000000 10.428480\nLi Mg Sb\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.167917 0.833958 0.125000 Mg\n0.165316 0.832657 0.625000 Mg\n0.666042 0.332083 0.125000 Mg\n0.667343 0.334684 0.625000 Mg\n0.666042 0.833958 0.125000 Mg\n0.667343 0.832657 0.625000 Mg\n0.333682 0.166318 0.373895 Mg\n0.333682 0.166318 0.876105 Mg\n0.333682 0.667364 0.373895 Mg\n0.333682 0.667364 0.876105 Mg\n0.832636 0.166318 0.373895 Mg\n0.832636 0.166318 0.876105 Mg\n0.833333 0.666667 0.374930 Mg\n0.833333 0.666667 0.875070 Mg\n0.166667 0.333333 0.625000 Sb\n",
"nsites": 16,
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"density": 2.133701399995013,
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"volume": 364.9735931205222,
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"formula_full": "Li1 Mg14 Sb1",
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"spacegroup": 187
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{
"id": "mp-26399",
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"structure_string": "Li3 V1 P2 O8\n1.0\n2.733899 4.087982 0.000000\n-2.733899 4.087982 0.000000\n0.000000 0.045997 6.276028\nLi V P O\n3 1 2 8\ndirect\n0.174845 0.174845 0.273190 Li\n0.500000 0.500000 0.500000 Li\n0.825155 0.825155 0.726810 Li\n0.500000 0.500000 0.000000 V\n0.149813 0.149813 0.763300 P\n0.850187 0.850187 0.236700 P\n0.740048 0.740048 0.033241 O\n0.745634 0.745634 0.436541 O\n0.804079 0.262954 0.770706 O\n0.262954 0.804079 0.770706 O\n0.737046 0.195921 0.229294 O\n0.195921 0.737046 0.229294 O\n0.259952 0.259952 0.966759 O\n0.254366 0.254366 0.563459 O\n",
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{
"id": "mp-866536",
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"structure_string": "Na1 Eu2 Sn1\n1.0\n0.000000 3.808397 3.808397\n3.808397 0.000000 3.808397\n3.808397 3.808397 0.000000\nNa Eu Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Sn\n",
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"id": "mp-772506",
"created_at": "2022-09-04T14:41:09.898627Z",
"structure_string": "Li4 Cr3 Fe2 Sb3 O16\n1.0\n6.089873 -0.020983 0.002141\n-3.063103 5.303616 0.004768\n0.003858 0.011373 9.916566\nLi Cr Fe Sb O\n4 3 2 3 16\ndirect\n0.343560 0.671338 0.903079 Li\n0.016047 0.008272 0.005854 Li\n0.021791 0.011380 0.490912 Li\n0.672349 0.336118 0.368376 Li\n0.167828 0.831792 0.214960 Cr\n0.167795 0.336376 0.215118 Cr\n0.334337 0.167091 0.717002 Cr\n0.308635 0.654758 0.476242 Fe\n0.652719 0.327249 0.014343 Fe\n0.661296 0.830725 0.215237 Sb\n0.829436 0.662244 0.715738 Sb\n0.829455 0.166964 0.715856 Sb\n0.146901 0.839459 0.607828 O\n0.035044 0.518463 0.330138 O\n0.335026 0.668175 0.105528 O\n0.998164 0.998746 0.312863 O\n0.998455 0.998819 0.820478 O\n0.146705 0.307679 0.607812 O\n0.487121 0.967627 0.332713 O\n0.487508 0.519407 0.333188 O\n0.314340 0.155662 0.106512 O\n0.686001 0.842945 0.603858 O\n0.519586 0.487875 0.827653 O\n0.519585 0.031406 0.827676 O\n0.665257 0.332812 0.604305 O\n0.840076 0.689022 0.102614 O\n0.975125 0.487449 0.829655 O\n0.839855 0.150446 0.102305 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Cr",
"Fe",
"Sb",
"O"
],
"chemical_system": "Cr-Fe-Li-O-Sb",
"density": 4.762186939608806,
"density_atomic": 0.08759556646250448,
"volume": 319.6508810977948,
"volume_molar": 6.874937857246227,
"formula_full": "Li4 Cr3 Fe2 Sb3 O16",
"formula_reduced": "Li4Cr3Fe2Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -203.44604805,
"energy_per_atom": -7.2659302875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.94504805,
"band_gap": 0.5283999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.9996214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.430000Z",
"spacegroup": 8
}
]
}