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{
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{
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{
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{
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{
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{
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"structure_string": "Ca10 Al4 Sb12\n1.0\n4.499050 0.000000 0.000000\n0.000000 12.132057 0.000000\n0.000000 0.000000 14.143578\nCa Al Sb\n10 4 12\ndirect\n0.500000 0.092745 0.747315 Ca\n0.500000 0.407255 0.247315 Ca\n0.500000 0.326839 0.514144 Ca\n0.500000 0.907255 0.252685 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.173161 0.014144 Ca\n0.500000 0.826839 0.985856 Ca\n0.500000 0.673161 0.485856 Ca\n0.500000 0.592745 0.752685 Ca\n0.000000 0.168564 0.211312 Al\n0.000000 0.831436 0.788688 Al\n0.000000 0.668564 0.288688 Al\n0.000000 0.331436 0.711312 Al\n0.000000 0.843906 0.406837 Sb\n0.000000 0.156094 0.593163 Sb\n0.000000 0.656094 0.906837 Sb\n0.000000 0.343906 0.093163 Sb\n0.500000 0.338851 0.821530 Sb\n0.500000 0.661149 0.178470 Sb\n0.500000 0.838851 0.678470 Sb\n0.500000 0.161149 0.321530 Sb\n0.000000 0.525286 0.600228 Sb\n0.000000 0.474714 0.399772 Sb\n0.000000 0.025286 0.899772 Sb\n0.000000 0.974714 0.100228 Sb\n",
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{
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"structure_string": "Ba2 Tl4\n1.0\n2.688261 -4.656204 0.000000\n2.688261 4.656204 0.000000\n0.000000 0.000000 8.679413\nBa Tl\n2 4\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.454008 Tl\n0.666667 0.333333 0.954008 Tl\n0.666667 0.333333 0.545992 Tl\n0.333333 0.666667 0.045992 Tl\n",
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{
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"created_at": "2022-09-04T14:41:04.416728Z",
"structure_string": "Li24 Cu8 S16\n1.0\n-5.628889 5.628889 5.628889\n5.628889 -5.628889 5.628889\n5.628889 5.628889 -5.628889\nLi Cu S\n24 8 16\ndirect\n0.749095 0.998762 0.995896 Li\n0.997134 0.501238 0.250333 Li\n0.749667 0.002866 0.498762 Li\n0.750333 0.249095 0.253199 Li\n0.495896 0.497134 0.246801 Li\n0.004104 0.250905 0.001238 Li\n0.001238 0.004104 0.250905 Li\n0.498762 0.749667 0.002866 Li\n0.746801 0.249667 0.750905 Li\n0.753199 0.504104 0.502866 Li\n0.497134 0.246801 0.495896 Li\n0.750905 0.746801 0.249667 Li\n0.502866 0.753199 0.504104 Li\n0.249095 0.253199 0.750333 Li\n0.246801 0.495896 0.497134 Li\n0.253199 0.750333 0.249095 Li\n0.998762 0.995896 0.749095 Li\n0.501238 0.250333 0.997134 Li\n0.504104 0.502866 0.753199 Li\n0.995896 0.749095 0.998762 Li\n0.250333 0.997134 0.501238 Li\n0.249667 0.750905 0.746801 Li\n0.002866 0.498762 0.749667 Li\n0.250905 0.001238 0.004104 Li\n0.754191 0.500000 0.000000 Cu\n0.500000 0.000000 0.245809 Cu\n0.254191 0.254191 0.254191 Cu\n0.245809 0.500000 0.000000 Cu\n0.500000 0.000000 0.754191 Cu\n0.000000 0.245809 0.500000 Cu\n0.745809 0.745809 0.745809 Cu\n0.000000 0.754191 0.500000 Cu\n0.750000 0.002858 0.252858 S\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.497142 0.247142 0.250000 S\n0.997142 0.747142 0.250000 S\n0.250000 0.497142 0.247142 S\n0.247142 0.250000 0.497142 S\n0.252858 0.750000 0.002858 S\n0.752858 0.750000 0.502858 S\n0.747142 0.250000 0.997142 S\n0.750000 0.502858 0.752858 S\n0.000000 0.500000 0.500000 S\n0.002858 0.252858 0.750000 S\n0.502858 0.752858 0.750000 S\n0.250000 0.997142 0.747142 S\n",
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{
"id": "mp-754047",
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"structure_string": "Rb6 Sb2 O6\n1.0\n5.592891 4.069104 0.000000\n-5.592891 4.069104 0.000000\n0.000000 0.974499 7.767343\nRb Sb O\n6 2 6\ndirect\n0.677342 0.677342 0.346644 Rb\n0.806337 0.193663 0.500000 Rb\n0.193663 0.806337 0.500000 Rb\n0.221454 0.778546 0.000000 Rb\n0.778546 0.221454 0.000000 Rb\n0.322658 0.322658 0.653356 Rb\n0.737861 0.737861 0.828367 Sb\n0.262139 0.262139 0.171633 Sb\n0.021566 0.021566 0.245127 O\n0.524965 0.797967 0.699249 O\n0.797967 0.524965 0.699249 O\n0.202033 0.475035 0.300751 O\n0.475035 0.202033 0.300751 O\n0.978434 0.978434 0.754873 O\n",
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"formula_full": "Rb6 Sb2 O6",
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{
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{
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{
"id": "mp-4759",
"created_at": "2022-09-04T14:40:57.629186Z",
"structure_string": "Zr4 Te12 O32\n1.0\n-5.797416 5.797416 5.797416\n5.797416 -5.797416 5.797416\n5.797416 5.797416 -5.797416\nZr Te O\n4 12 32\ndirect\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.551550 0.250000 0.801550 Te\n0.698450 0.948450 0.750000 Te\n0.250000 0.801550 0.551550 Te\n0.801550 0.551550 0.250000 Te\n0.750000 0.698450 0.948450 Te\n0.948450 0.750000 0.698450 Te\n0.448450 0.750000 0.198450 Te\n0.301550 0.051550 0.250000 Te\n0.750000 0.198450 0.448450 Te\n0.198450 0.448450 0.750000 Te\n0.250000 0.301550 0.051550 Te\n0.051550 0.250000 0.301550 Te\n0.545421 0.205332 0.969037 O\n0.763705 0.294668 0.840089 O\n0.954579 0.923616 0.659911 O\n0.576384 0.530963 0.736295 O\n0.530963 0.736295 0.576384 O\n0.969037 0.545421 0.205332 O\n0.294668 0.840089 0.763705 O\n0.659911 0.954579 0.923616 O\n0.205332 0.969037 0.545421 O\n0.840089 0.763705 0.294668 O\n0.923616 0.659911 0.954579 O\n0.736295 0.576384 0.530963 O\n0.454579 0.794668 0.030963 O\n0.236295 0.705332 0.159911 O\n0.045421 0.076384 0.340089 O\n0.423616 0.469037 0.263705 O\n0.168961 0.168961 0.168961 O\n0.331039 0.500000 0.000000 O\n0.000000 0.331039 0.500000 O\n0.500000 0.000000 0.331039 O\n0.831039 0.831039 0.831039 O\n0.668961 0.500000 0.000000 O\n0.000000 0.668961 0.500000 O\n0.500000 0.000000 0.668961 O\n0.263705 0.423616 0.469037 O\n0.076384 0.340089 0.045421 O\n0.159911 0.236295 0.705332 O\n0.794668 0.030963 0.454579 O\n0.340089 0.045421 0.076384 O\n0.705332 0.159911 0.236295 O\n0.030963 0.454579 0.794668 O\n0.469037 0.263705 0.423616 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Zr",
"Te",
"O"
],
"chemical_system": "O-Te-Zr",
"density": 5.1304569225509375,
"density_atomic": 0.06158541208266172,
"volume": 779.4053555340836,
"volume_molar": 9.778518250258534,
"formula_full": "Zr4 Te12 O32",
"formula_reduced": "ZrTe3O8",
"formula_anonymous": "AB3C8",
"energy": -330.38527957,
"energy_per_atom": -6.883026657708334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.40127957,
"band_gap": 3.6651,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009982,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.373000Z",
"spacegroup": 206
}
]
}