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{
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{
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{
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"structure_string": "Ca8 H4 N4\n1.0\n0.000000 5.059739 5.059739\n5.059739 0.000000 5.059739\n5.059739 5.059739 0.000000\nCa H N\n8 4 4\ndirect\n0.887005 0.338985 0.887005 Ca\n0.362995 0.362995 0.911015 Ca\n0.362995 0.362995 0.362995 Ca\n0.911015 0.362995 0.362995 Ca\n0.887005 0.887005 0.887005 Ca\n0.338985 0.887005 0.887005 Ca\n0.887005 0.887005 0.338985 Ca\n0.362995 0.911015 0.362995 Ca\n0.625000 0.625000 0.625000 H\n0.125000 0.625000 0.625000 H\n0.625000 0.625000 0.125000 H\n0.625000 0.125000 0.625000 H\n0.125000 0.125000 0.125000 N\n0.625000 0.125000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.625000 0.125000 N\n",
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{
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{
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"structure_string": "Sr8 Pd2\n1.0\n-6.321830 -6.321830 0.000000\n-6.321830 0.000000 -6.321830\n0.000000 -6.321830 -6.321830\nSr Pd\n8 2\ndirect\n0.619408 0.619408 0.619408 Sr\n0.141775 0.619408 0.619408 Sr\n0.619408 0.141775 0.619408 Sr\n0.608225 0.130592 0.130592 Sr\n0.130592 0.130592 0.130592 Sr\n0.619408 0.619408 0.141775 Sr\n0.130592 0.608225 0.130592 Sr\n0.130592 0.130592 0.608225 Sr\n0.000000 0.000000 0.000000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "Tb2 Zr2 O28\n1.0\n-5.404973 -5.404973 0.000000\n-5.404973 0.000000 -5.404973\n0.000000 -5.404973 -5.404973\nTb Zr O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Zr\n0.250000 0.250000 0.250000 Zr\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.506513 0.506513 0.181467 O\n0.805508 0.181467 0.506513 O\n0.181467 0.805508 0.506513 O\n0.506513 0.181467 0.506513 O\n0.944492 0.243487 0.568533 O\n0.243487 0.243487 0.568533 O\n0.506513 0.506513 0.805508 O\n0.181467 0.506513 0.805508 O\n0.243487 0.568533 0.243487 O\n0.944492 0.568533 0.243487 O\n0.805508 0.506513 0.181467 O\n0.243487 0.944492 0.243487 O\n0.568533 0.944492 0.243487 O\n0.506513 0.805508 0.506513 O\n0.568533 0.243487 0.944492 O\n0.243487 0.243487 0.944492 O\n0.181467 0.506513 0.506513 O\n0.506513 0.181467 0.805508 O\n0.805508 0.506513 0.506513 O\n0.506513 0.805508 0.181467 O\n0.243487 0.568533 0.944492 O\n0.568533 0.243487 0.243487 O\n0.243487 0.944492 0.568533 O\n0.944492 0.243487 0.243487 O\n",
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{
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{
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"structure_string": "Fe4 O8\n1.0\n0.000000 4.078300 4.078300\n4.078300 0.000000 4.078300\n4.078300 4.078300 0.000000\nFe O\n4 8\ndirect\n0.125000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.625000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.914659 0.361780 0.361780 O\n0.361780 0.361780 0.361780 O\n0.335341 0.888220 0.888220 O\n0.888220 0.888220 0.335341 O\n0.888220 0.888220 0.888220 O\n0.888220 0.335341 0.888220 O\n0.361780 0.361780 0.914659 O\n0.361780 0.914659 0.361780 O\n",
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{
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{
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"id": "mp-1104860",
"created_at": "2022-09-04T14:48:18.157087Z",
"structure_string": "Al4 Zn2 Se8\n1.0\n0.000000 5.348529 5.348529\n5.348529 0.000000 5.348529\n5.348529 5.348529 0.000000\nAl Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.846952 0.384349 0.384349 Se\n0.384349 0.846952 0.384349 Se\n0.384349 0.384349 0.846952 Se\n0.384349 0.384349 0.384349 Se\n0.403048 0.865651 0.865651 Se\n0.865651 0.403048 0.865651 Se\n0.865651 0.865651 0.403048 Se\n0.865651 0.865651 0.865651 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Zn",
"Se"
],
"chemical_system": "Al-Se-Zn",
"density": 4.723315668658221,
"density_atomic": 0.04575040840406667,
"volume": 306.0081972679301,
"volume_molar": 13.163031697580877,
"formula_full": "Al4 Zn2 Se8",
"formula_reduced": "Al2ZnSe4",
"formula_anonymous": "AB2C4",
"energy": -60.44585834,
"energy_per_atom": -4.31756131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.66985833999999,
"band_gap": 1.3788999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.57e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.068000Z",
"spacegroup": 227
}
]
}