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{
"id": "mp-1027916",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:40:51.743567Z",
"structure_string": "Sb8 Se12\n1.0\n3.964236 0.000000 0.000000\n0.000000 14.310917 0.000000\n0.000000 0.000000 13.050215\nSb Se\n8 12\ndirect\n0.750000 0.737052 0.106414 Sb\n0.750000 0.762948 0.606414 Sb\n0.250000 0.262948 0.893586 Sb\n0.250000 0.237052 0.393586 Sb\n0.750000 0.614846 0.345723 Sb\n0.250000 0.385154 0.654277 Sb\n0.250000 0.114846 0.154277 Sb\n0.750000 0.885154 0.845723 Sb\n0.750000 0.432159 0.785602 Se\n0.750000 0.707867 0.794688 Se\n0.250000 0.292133 0.205312 Se\n0.250000 0.567841 0.214398 Se\n0.750000 0.792133 0.294688 Se\n0.250000 0.207867 0.705312 Se\n0.750000 0.147198 0.959831 Se\n0.250000 0.932159 0.714398 Se\n0.750000 0.352802 0.459831 Se\n0.750000 0.067841 0.285602 Se\n0.250000 0.647198 0.540169 Se\n0.250000 0.852802 0.040169 Se\n",
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"formula_full": "Sb8 Se12",
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{
"id": "mp-17513",
"created_at": "2022-09-04T14:43:52.482330Z",
"structure_string": "Ba8 Tb4 Cd6 S20\n1.0\n2.095457 -9.135054 0.000000\n2.095457 9.135054 0.000000\n0.000000 0.000000 26.942825\nBa Tb Cd S\n8 4 6 20\ndirect\n0.594767 0.405233 0.339326 Ba\n0.405233 0.594767 0.839326 Ba\n0.575618 0.424382 0.156201 Ba\n0.424382 0.575618 0.656201 Ba\n0.162614 0.837386 0.611224 Ba\n0.837386 0.162614 0.111224 Ba\n0.161887 0.838113 0.890109 Ba\n0.838113 0.161887 0.390109 Ba\n0.502821 0.497179 0.499905 Tb\n0.497179 0.502821 0.999905 Tb\n0.078766 0.921234 0.753302 Tb\n0.921234 0.078766 0.253302 Tb\n0.217316 0.782684 0.231738 Cd\n0.782684 0.217316 0.731738 Cd\n0.159001 0.840999 0.462004 Cd\n0.840999 0.159001 0.962004 Cd\n0.153704 0.846296 0.043972 Cd\n0.846296 0.153704 0.543972 Cd\n0.423660 0.576340 0.320519 S\n0.576340 0.423660 0.820519 S\n0.410598 0.589402 0.184323 S\n0.589402 0.410598 0.684323 S\n0.349854 0.650146 0.489201 S\n0.650146 0.349854 0.989201 S\n0.346964 0.653036 0.018794 S\n0.653036 0.346964 0.518794 S\n0.230047 0.769953 0.765999 S\n0.769953 0.230047 0.265999 S\n0.211085 0.788915 0.378000 S\n0.788915 0.211085 0.878000 S\n0.207430 0.792570 0.131146 S\n0.792570 0.207430 0.631146 S\n0.073334 0.926666 0.247171 S\n0.926666 0.073334 0.747171 S\n0.015792 0.984208 0.433337 S\n0.984208 0.015792 0.933337 S\n0.988723 0.011277 0.570648 S\n0.011277 0.988723 0.070648 S\n",
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{
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"structure_string": "Nd2 Co2 Ge4\n1.0\n2.130282 -8.321048 0.000000\n2.130282 8.321048 0.000000\n0.000000 0.000000 4.235319\nNd Co Ge\n2 2 4\ndirect\n0.892505 0.107495 0.750000 Nd\n0.107495 0.892505 0.250000 Nd\n0.683219 0.316781 0.750000 Co\n0.316781 0.683219 0.250000 Co\n0.545788 0.454212 0.750000 Ge\n0.454212 0.545788 0.250000 Ge\n0.250257 0.749743 0.750000 Ge\n0.749743 0.250257 0.250000 Ge\n",
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{
"id": "mp-753623",
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"structure_string": "Li4 Cu8 S6\n1.0\n4.644496 5.630120 0.000000\n-4.644496 5.630120 0.000000\n0.000000 2.853458 5.324673\nLi Cu S\n4 8 6\ndirect\n0.596640 0.723059 0.332814 Li\n0.723059 0.596640 0.832814 Li\n0.276941 0.403360 0.167186 Li\n0.403360 0.276941 0.667186 Li\n0.412067 0.879746 0.884530 Cu\n0.879746 0.412067 0.384530 Cu\n0.985887 0.251410 0.034285 Cu\n0.251410 0.985887 0.534285 Cu\n0.748590 0.014113 0.465715 Cu\n0.014113 0.748590 0.965715 Cu\n0.120254 0.587933 0.615470 Cu\n0.587933 0.120254 0.115470 Cu\n0.269733 0.088390 0.116895 S\n0.088390 0.269733 0.616895 S\n0.660029 0.339971 0.250000 S\n0.339971 0.660029 0.750000 S\n0.911610 0.730267 0.383105 S\n0.730267 0.911610 0.883105 S\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.65879111,
"band_gap": 4.3938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.381000Z",
"spacegroup": 225
},
{
"id": "mp-1210837",
"created_at": "2022-09-04T14:40:00.789865Z",
"structure_string": "Lu2 Hf2 F14\n1.0\n0.000000 -5.593020 0.000000\n-5.819828 0.000000 1.317972\n-0.091652 0.000000 -8.134633\nLu Hf F\n2 2 14\ndirect\n0.696737 0.654293 0.682845 Lu\n0.196737 0.345707 0.317155 Lu\n0.707125 0.811643 0.223876 Hf\n0.207125 0.188357 0.776124 Hf\n0.890224 0.455014 0.478221 F\n0.390224 0.544986 0.521779 F\n0.428914 0.921801 0.767492 F\n0.928914 0.078199 0.232508 F\n0.943406 0.954924 0.759683 F\n0.443406 0.045076 0.240317 F\n0.992607 0.459590 0.787063 F\n0.492607 0.540410 0.212937 F\n0.702917 0.755097 0.973990 F\n0.202917 0.244903 0.026010 F\n0.709343 0.861485 0.475271 F\n0.209343 0.138515 0.524729 F\n0.505087 0.381031 0.780803 F\n0.005087 0.618969 0.219197 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Lu",
"Hf",
"F"
],
"chemical_system": "F-Hf-Lu",
"density": 6.085725825135732,
"density_atomic": 0.06780649824439669,
"volume": 265.46128270954415,
"volume_molar": 8.881362282261271,
"formula_full": "Lu2 Hf2 F14",
"formula_reduced": "LuHfF7",
"formula_anonymous": "ABC7",
"energy": -133.54090643,
"energy_per_atom": -7.418939246111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.07290643,
"band_gap": 6.9578,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001643,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.759000Z",
"spacegroup": 4
}
]
}