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{
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{
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{
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"structure_string": "Ba1 Sr1 Ce1 Fe1 O6\n1.0\n0.000000 -4.189259 -4.189259\n4.189259 0.000000 -4.189259\n4.189259 -4.189259 0.000000\nBa Sr Ce Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.737496 0.262504 0.262504 O\n0.262504 0.737496 0.737496 O\n0.737496 0.262504 0.737496 O\n0.262504 0.737496 0.262504 O\n0.737496 0.737496 0.262504 O\n0.262504 0.262504 0.737496 O\n",
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{
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"structure_string": "Pr4 Ni4 B16\n1.0\n-3.860431 3.860431 4.337475\n3.860431 -3.860431 4.337475\n3.860431 3.860431 -4.337475\nPr Ni B\n4 4 16\ndirect\n0.205611 0.205611 0.000000 Pr\n0.794389 0.794389 0.000000 Pr\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.271942 0.771942 Ni\n0.500000 0.728058 0.228058 Ni\n0.728058 0.500000 0.228058 Ni\n0.271942 0.500000 0.771942 Ni\n0.112515 0.275954 0.388469 B\n0.887485 0.724046 0.611531 B\n0.887485 0.275954 0.163439 B\n0.112515 0.724046 0.836561 B\n0.724046 0.887485 0.611531 B\n0.275954 0.112515 0.388469 B\n0.724046 0.112515 0.836561 B\n0.275954 0.887485 0.163439 B\n0.416010 0.416010 0.529050 B\n0.886959 0.886959 0.470950 B\n0.583990 0.113041 0.000000 B\n0.113041 0.583990 0.000000 B\n0.583990 0.583990 0.470950 B\n0.113041 0.113041 0.529050 B\n0.886959 0.416010 0.000000 B\n0.416010 0.886959 0.000000 B\n",
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{
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{
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{
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"volume": 761.9437835558576,
"volume_molar": 8.193808421036337,
"formula_full": "Li8 Sn8 P8 O32",
"formula_reduced": "LiSnPO4",
"formula_anonymous": "ABCD4",
"energy": -383.48786573,
"energy_per_atom": -6.847997602321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.50386573,
"band_gap": 2.3476,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.229000Z",
"spacegroup": 14
},
{
"id": "mp-1101990",
"created_at": "2022-09-04T14:47:18.102299Z",
"structure_string": "Sr1 Gd2 Sc2 O7\n1.0\n4.045618 0.000000 0.000000\n0.000000 4.045618 0.000000\n-2.022809 -2.022809 10.178101\nSr Gd Sc O\n1 2 2 7\ndirect\n0.500000 0.500000 0.000000 Sr\n0.683408 0.683408 0.366816 Gd\n0.316592 0.316592 0.633184 Gd\n0.898095 0.898095 0.796190 Sc\n0.101905 0.101905 0.203810 Sc\n0.000000 0.000000 0.000000 O\n0.788846 0.788846 0.577692 O\n0.211154 0.211154 0.422308 O\n0.387010 0.887010 0.774020 O\n0.112990 0.612990 0.225980 O\n0.612990 0.112990 0.225980 O\n0.887010 0.387010 0.774020 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Sc",
"O"
],
"chemical_system": "Gd-O-Sc-Sr",
"density": 6.021010660120172,
"density_atomic": 0.0720351963079781,
"volume": 166.5852335391077,
"volume_molar": 8.359997707583164,
"formula_full": "Sr1 Gd2 Sc2 O7",
"formula_reduced": "SrGd2Sc2O7",
"formula_anonymous": "AB2C2D7",
"energy": -121.58930738,
"energy_per_atom": -10.132442281666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.78030737999998,
"band_gap": 2.6316,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0272775,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:01.538000Z",
"spacegroup": 139
}
]
}