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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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{
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{
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{
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"band_gap": 1.8001,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:31.558000Z",
"spacegroup": 2
},
{
"id": "mp-28518",
"created_at": "2022-09-04T14:39:21.126116Z",
"structure_string": "Tl12 S2 Br8\n1.0\n9.008798 0.000000 0.000000\n0.000000 9.008798 0.000000\n0.000000 0.000000 9.567341\nTl S Br\n12 2 8\ndirect\n0.686818 0.894184 0.500000 Tl\n0.313182 0.105816 0.500000 Tl\n0.605816 0.813182 0.000000 Tl\n0.105816 0.686818 0.500000 Tl\n0.894184 0.313182 0.500000 Tl\n0.186818 0.605816 0.000000 Tl\n0.813182 0.394184 0.000000 Tl\n0.394184 0.186818 0.000000 Tl\n0.000000 0.000000 0.800402 Tl\n0.500000 0.500000 0.699598 Tl\n0.000000 0.000000 0.199598 Tl\n0.500000 0.500000 0.300402 Tl\n0.000000 0.000000 0.500000 S\n0.500000 0.500000 0.000000 S\n0.169931 0.330069 0.750000 Br\n0.669931 0.169931 0.750000 Br\n0.330069 0.830069 0.750000 Br\n0.830069 0.669931 0.750000 Br\n0.830069 0.669931 0.250000 Br\n0.330069 0.830069 0.250000 Br\n0.669931 0.169931 0.250000 Br\n0.169931 0.330069 0.250000 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"S",
"Br"
],
"chemical_system": "Br-S-Tl",
"density": 6.749255300525397,
"density_atomic": 0.028333337138756493,
"volume": 776.470483948279,
"volume_molar": 21.254611592372076,
"formula_full": "Tl12 S2 Br8",
"formula_reduced": "Tl6SBr4",
"formula_anonymous": "AB4C6",
"energy": -71.17885868,
"energy_per_atom": -3.2354026672727274,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -65.90085868,
"band_gap": 1.8121,
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"updated_at": "2021-11-28T01:34:36.466000Z",
"spacegroup": 128
},
{
"id": "mp-1200756",
"created_at": "2022-09-04T14:39:21.142036Z",
"structure_string": "Pr4 B16 Ru16\n1.0\n-3.788191 3.788191 7.573696\n3.788191 -3.788191 7.573696\n3.788191 3.788191 -7.573696\nPr B Ru\n4 16 16\ndirect\n0.750000 0.750000 0.000000 Pr\n0.250000 0.250000 0.000000 Pr\n0.000000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.725124 0.414716 0.976146 B\n0.225124 0.248978 0.310408 B\n0.664716 0.475124 0.476146 B\n0.164716 0.688570 0.189592 B\n0.024876 0.835284 0.523854 B\n0.524876 0.001022 0.189592 B\n0.085284 0.774876 0.023854 B\n0.585284 0.561430 0.310408 B\n0.938570 0.914716 0.689592 B\n0.438570 0.748978 0.023854 B\n0.498978 0.975124 0.810408 B\n0.998978 0.188570 0.523854 B\n0.811430 0.335284 0.810408 B\n0.311430 0.501022 0.476146 B\n0.251022 0.274876 0.689592 B\n0.751022 0.061430 0.976146 B\n0.043758 0.572413 0.239833 Ru\n0.543758 0.303925 0.471344 Ru\n0.822413 0.793758 0.739833 Ru\n0.322413 0.582581 0.028656 Ru\n0.706242 0.677587 0.260167 Ru\n0.206242 0.946075 0.028656 Ru\n0.927587 0.456242 0.760167 Ru\n0.427587 0.667419 0.471344 Ru\n0.832581 0.072413 0.528656 Ru\n0.332581 0.803925 0.760167 Ru\n0.553925 0.293758 0.971344 Ru\n0.053925 0.082581 0.260167 Ru\n0.917419 0.177587 0.971344 Ru\n0.417419 0.446075 0.739833 Ru\n0.196075 0.956242 0.528656 Ru\n0.696075 0.167419 0.239833 Ru\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"B",
"Ru"
],
"chemical_system": "B-Pr-Ru",
"density": 8.990286183793794,
"density_atomic": 0.08280773476610141,
"volume": 434.7419972504445,
"volume_molar": 7.272437504793638,
"formula_full": "Pr4 B16 Ru16",
"formula_reduced": "Pr(BRu)4",
"formula_anonymous": "AB4C4",
"energy": -290.08083542,
"energy_per_atom": -8.057800983888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.08083542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.686000Z",
"spacegroup": 142
},
{
"id": "mp-1237078",
"created_at": "2022-09-04T14:39:21.174560Z",
"structure_string": "Rb2 U1 Br4 O4\n1.0\n6.914525 0.000000 0.000000\n-3.036284 6.234981 0.000000\n-1.657681 -1.071957 7.691686\nRb U Br O\n2 1 4 4\ndirect\n0.671325 0.419370 0.759871 Rb\n0.328675 0.580630 0.240129 Rb\n0.000000 0.000000 0.500000 U\n0.277564 0.818169 0.656270 Br\n0.722436 0.181831 0.343730 Br\n0.906131 0.767767 0.165477 Br\n0.093869 0.232233 0.834523 Br\n0.242430 0.223487 0.460800 O\n0.757570 0.776513 0.539200 O\n0.407223 0.623806 0.883210 O\n0.592777 0.376194 0.116790 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"U",
"Br",
"O"
],
"chemical_system": "Br-O-Rb-U",
"density": 3.968918114798137,
"density_atomic": 0.03317215247912516,
"volume": 331.60344378985263,
"volume_molar": 18.154205590938552,
"formula_full": "Rb2 U1 Br4 O4",
"formula_reduced": "Rb2U(BrO)4",
"formula_anonymous": "AB2C4D4",
"energy": -56.29512517,
"energy_per_atom": -5.117738651818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -53.54712517000001,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.002696,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.407000Z",
"spacegroup": 2
}
]
}