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{
"id": "mp-1215495",
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{
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{
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"structure_string": "Cu1\n1.0\n0.000000 1.810631 1.810631\n1.810631 0.000000 1.810631\n1.810631 1.810631 0.000000\nCu\n1\ndirect\n0.000000 0.000000 0.000000 Cu\n",
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"updated_at": "2021-11-28T01:36:23.758000Z",
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{
"id": "mp-17916",
"created_at": "2022-09-04T14:43:24.372249Z",
"structure_string": "Y6 Cu2 Ge2 Se14\n1.0\n5.170852 -8.956178 0.000000\n5.170852 8.956178 0.000000\n0.000000 0.000000 6.152143\nY Cu Ge Se\n6 2 2 14\ndirect\n0.863285 0.643849 0.251267 Y\n0.219436 0.863285 0.751267 Y\n0.643849 0.780564 0.751267 Y\n0.356151 0.219436 0.251267 Y\n0.780564 0.136715 0.251267 Y\n0.136715 0.356151 0.751267 Y\n0.000000 0.000000 0.692269 Cu\n0.000000 0.000000 0.192269 Cu\n0.666667 0.333333 0.834219 Ge\n0.333333 0.666667 0.334219 Ge\n0.574610 0.481702 0.000551 Se\n0.481702 0.907092 0.500551 Se\n0.907092 0.425390 0.000551 Se\n0.092908 0.574610 0.500551 Se\n0.518298 0.092908 0.000551 Se\n0.425390 0.518298 0.500551 Se\n0.333333 0.666667 0.949043 Se\n0.666667 0.333333 0.449043 Se\n0.841183 0.103686 0.710005 Se\n0.737497 0.841183 0.210005 Se\n0.103686 0.262503 0.210005 Se\n0.896314 0.737497 0.710005 Se\n0.262503 0.158817 0.710005 Se\n0.158817 0.896314 0.210005 Se\n",
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{
"id": "mp-607953",
"created_at": "2022-09-04T14:43:24.397187Z",
"structure_string": "Fe2 Se2 Br14\n1.0\n6.753771 0.000000 0.000000\n0.000000 6.861730 0.000000\n0.000000 2.968186 14.433064\nFe Se Br\n2 2 14\ndirect\n0.501495 0.446403 0.140185 Fe\n0.498505 0.446403 0.640185 Fe\n0.915049 0.153366 0.303592 Se\n0.084951 0.153366 0.803592 Se\n0.154884 0.472203 0.133279 Br\n0.874589 0.278225 0.907409 Br\n0.309171 0.958489 0.910168 Br\n0.690829 0.958489 0.410168 Br\n0.388441 0.119343 0.641140 Br\n0.376849 0.516242 0.781061 Br\n0.611559 0.119343 0.141140 Br\n0.891266 0.894051 0.763388 Br\n0.642679 0.664978 0.012578 Br\n0.623151 0.516242 0.281061 Br\n0.357321 0.664978 0.512578 Br\n0.108734 0.894051 0.263388 Br\n0.125411 0.278225 0.407409 Br\n0.845116 0.472203 0.633279 Br\n",
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{
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"created_at": "2022-09-04T14:43:24.397740Z",
"structure_string": "U1 Si2 Pd2\n1.0\n-2.030757 2.030757 5.184063\n2.030757 -2.030757 5.184063\n2.030757 2.030757 -5.184063\nU Si Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.611234 0.611234 0.000000 Si\n0.388766 0.388766 0.000000 Si\n0.250000 0.750000 0.500000 Pd\n0.750000 0.250000 0.500000 Pd\n",
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{
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"structure_string": "Sm1 Fe1 Ni4\n1.0\n2.486725 -4.307133 0.000000\n2.486725 4.307133 0.000000\n0.000000 0.000000 3.944475\nSm Fe Ni\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Sm\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.000000 Ni\n0.666098 0.833049 0.500000 Ni\n0.166951 0.833049 0.500000 Ni\n0.166951 0.333902 0.500000 Ni\n",
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{
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{
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"structure_string": "Na2 Li1 Tl1 Br6\n1.0\n0.000000 5.453317 5.453317\n5.453317 0.000000 5.453317\n5.453317 5.453317 0.000000\nNa Li Tl Br\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 Tl\n0.746836 0.253164 0.253164 Br\n0.253164 0.253164 0.746836 Br\n0.253164 0.746836 0.746836 Br\n0.253164 0.746836 0.253164 Br\n0.746836 0.253164 0.746836 Br\n0.746836 0.746836 0.253164 Br\n",
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{
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{
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"nsites": 20,
"nelements": 3,
"elements": [
"Sc",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sc",
"density": 7.47686813446329,
"density_atomic": 0.07456377223491567,
"volume": 268.2267728755639,
"volume_molar": 8.076496909285979,
"formula_full": "Sc4 Bi4 O12",
"formula_reduced": "ScBiO3",
"formula_anonymous": "ABC3",
"energy": -155.72700105,
"energy_per_atom": -7.7863500525000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.48300105,
"band_gap": 2.4137000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.818000Z",
"spacegroup": 62
}
]
}