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{
"id": "mp-11144",
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"structure_string": "Sr2 Cu18 Ge8\n1.0\n-4.156595 4.156595 5.981390\n4.156595 -4.156595 5.981390\n4.156595 4.156595 -5.981390\nSr Cu Ge\n2 18 8\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.060695 0.560695 0.264675 Cu\n0.703979 0.203979 0.264675 Cu\n0.939305 0.439305 0.735325 Cu\n0.439305 0.703979 0.500000 Cu\n0.203979 0.939305 0.500000 Cu\n0.560695 0.296021 0.500000 Cu\n0.796021 0.060695 0.500000 Cu\n0.296021 0.796021 0.735325 Cu\n0.437946 0.297229 0.735176 Cu\n0.797229 0.937946 0.735176 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.562054 0.702771 0.264824 Cu\n0.702771 0.437946 0.140717 Cu\n0.297229 0.562054 0.859283 Cu\n0.937946 0.202771 0.140717 Cu\n0.062054 0.797229 0.859283 Cu\n0.202771 0.062054 0.264824 Cu\n0.800838 0.300838 0.858172 Ge\n0.557334 0.057334 0.858172 Ge\n0.199162 0.699162 0.141828 Ge\n0.699162 0.557334 0.500000 Ge\n0.057334 0.199162 0.500000 Ge\n0.300838 0.442666 0.500000 Ge\n0.942666 0.800838 0.500000 Ge\n0.442666 0.942666 0.141828 Ge\n",
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{
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"structure_string": "K1 Rb2 Au1 Cl6\n1.0\n0.000000 5.492703 5.492703\n5.492703 0.000000 5.492703\n5.492703 5.492703 0.000000\nK Rb Au Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Au\n0.770956 0.229044 0.229044 Cl\n0.229044 0.229044 0.770956 Cl\n0.229044 0.770956 0.770956 Cl\n0.229044 0.770956 0.229044 Cl\n0.770956 0.229044 0.770956 Cl\n0.770956 0.770956 0.229044 Cl\n",
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{
"id": "mp-1114309",
"created_at": "2022-09-04T14:48:30.598635Z",
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"formula_full": "Cs2 Ag1 Bi1 F6",
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{
"id": "mp-1114305",
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{
"id": "mp-11143",
"created_at": "2022-09-04T14:40:07.148966Z",
"structure_string": "Ba2 Cu18 Si8\n1.0\n-4.111430 4.111430 5.863667\n4.111430 -4.111430 5.863667\n4.111430 4.111430 -5.863667\nBa Cu Si\n2 18 8\ndirect\n0.750000 0.750000 0.000000 Ba\n0.250000 0.250000 0.000000 Ba\n0.435794 0.704847 0.140641 Cu\n0.704847 0.564206 0.269053 Cu\n0.295153 0.435794 0.730947 Cu\n0.935794 0.795153 0.730947 Cu\n0.564206 0.295153 0.859359 Cu\n0.304514 0.559471 0.500000 Cu\n0.059471 0.804514 0.500000 Cu\n0.695486 0.440529 0.500000 Cu\n0.940529 0.195486 0.500000 Cu\n0.440529 0.940529 0.745043 Cu\n0.195486 0.695486 0.254957 Cu\n0.559471 0.059471 0.254957 Cu\n0.204847 0.935794 0.140641 Cu\n0.064206 0.204847 0.269053 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.804514 0.304514 0.745043 Cu\n0.795153 0.064206 0.859359 Cu\n0.290544 0.790544 0.850719 Si\n0.060175 0.560175 0.850719 Si\n0.560175 0.709456 0.500000 Si\n0.790544 0.939825 0.500000 Si\n0.439825 0.290544 0.500000 Si\n0.939825 0.439825 0.149281 Si\n0.709456 0.209456 0.149281 Si\n0.209456 0.060175 0.500000 Si\n",
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{
"id": "mp-1114262",
"created_at": "2022-09-04T14:42:55.796940Z",
"structure_string": "Na3 Pd1 F6\n1.0\n0.000000 4.219000 4.219000\n4.219000 0.000000 4.219000\n4.219000 4.219000 0.000000\nNa Pd F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pd\n0.241453 0.241453 0.758547 F\n0.241453 0.758547 0.758547 F\n0.758547 0.758547 0.241453 F\n0.241453 0.758547 0.241453 F\n0.758547 0.241453 0.758547 F\n0.758547 0.241453 0.241453 F\n",
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"volume": 150.19607091800003,
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"formula_full": "Na3 Pd1 F6",
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{
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"structure_string": "Na3 Rh1 F6\n1.0\n0.000000 4.175253 4.175253\n4.175253 0.000000 4.175253\n4.175253 4.175253 0.000000\nNa Rh F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Rh\n0.239116 0.239116 0.760884 F\n0.239116 0.760884 0.760884 F\n0.760884 0.760884 0.239116 F\n0.239116 0.760884 0.239116 F\n0.760884 0.239116 0.760884 F\n0.760884 0.239116 0.239116 F\n",
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{
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{
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{
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"structure_string": "Na2 Li1 Ir1 F6\n1.0\n0.000000 4.004814 4.004814\n4.004814 0.000000 4.004814\n4.004814 4.004814 0.000000\nNa Li Ir F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.747678 0.252322 0.252322 F\n0.252322 0.252322 0.747678 F\n0.252322 0.747678 0.747678 F\n0.252322 0.747678 0.252322 F\n0.747678 0.252322 0.747678 F\n0.747678 0.747678 0.252322 F\n",
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"formula_reduced": "Na2LiIrF6",
"formula_anonymous": "ABC2D6",
"energy": -49.48861936,
"energy_per_atom": -4.948861936,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.71661936,
"band_gap": 2.1677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.373000Z",
"spacegroup": 225
}
]
}