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{
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{
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{
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{
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"structure_string": "Sr3 La1 Ti2 Mn2 O12\n1.0\n9.187681 -2.778229 0.000000\n9.187681 2.778229 0.000000\n8.347583 0.000000 4.738133\nSr La Ti Mn O\n3 1 2 2 12\ndirect\n0.249353 0.249353 0.249353 Sr\n0.000000 0.000000 0.000000 Sr\n0.750647 0.750647 0.750647 Sr\n0.500000 0.500000 0.500000 La\n0.624695 0.624695 0.624695 Ti\n0.375305 0.375305 0.375305 Ti\n0.125148 0.125148 0.125148 Mn\n0.874852 0.874852 0.874852 Mn\n0.000000 0.500000 0.000000 O\n0.745639 0.254381 0.745639 O\n0.500000 0.000000 0.500000 O\n0.254361 0.745619 0.254361 O\n0.254361 0.254361 0.745619 O\n0.000000 0.000000 0.500000 O\n0.745639 0.745639 0.254381 O\n0.500000 0.500000 0.000000 O\n0.745619 0.254361 0.254361 O\n0.500000 0.000000 0.000000 O\n0.254381 0.745639 0.745639 O\n0.000000 0.500000 0.500000 O\n",
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{
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{
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"id": "mp-1211530",
"created_at": "2022-09-04T14:46:37.958895Z",
"structure_string": "Na8 Se4 O36\n1.0\n7.880039 0.000000 0.000000\n0.000000 7.880039 0.000000\n0.000000 0.000000 12.038777\nNa Se O\n8 4 36\ndirect\n0.500000 0.684949 0.000000 Na\n0.500000 0.315051 0.500000 Na\n0.315051 0.500000 0.250000 Na\n0.684949 0.500000 0.750000 Na\n0.000000 0.248289 0.000000 Na\n0.000000 0.751711 0.500000 Na\n0.751711 0.000000 0.250000 Na\n0.248289 0.000000 0.750000 Na\n0.500000 0.307021 0.000000 Se\n0.500000 0.692979 0.500000 Se\n0.692979 0.500000 0.250000 Se\n0.307021 0.500000 0.750000 Se\n0.142623 0.215725 0.262389 O\n0.857377 0.784275 0.762389 O\n0.784275 0.142623 0.512389 O\n0.857377 0.215725 0.737611 O\n0.215725 0.857377 0.012389 O\n0.142623 0.784275 0.237611 O\n0.215725 0.142623 0.487611 O\n0.784275 0.857377 0.987611 O\n0.989022 0.565049 0.051408 O\n0.010978 0.434951 0.551408 O\n0.434951 0.989022 0.301408 O\n0.010978 0.565049 0.948592 O\n0.565049 0.010978 0.801408 O\n0.989022 0.434951 0.448592 O\n0.565049 0.989022 0.698592 O\n0.434951 0.010978 0.198592 O\n0.009392 0.188156 0.206119 O\n0.990608 0.811844 0.706119 O\n0.811844 0.009392 0.456119 O\n0.990608 0.188156 0.793881 O\n0.188156 0.990608 0.956119 O\n0.009392 0.811844 0.293881 O\n0.188156 0.009392 0.543881 O\n0.811844 0.990608 0.043881 O\n0.567470 0.354148 0.315529 O\n0.432530 0.645852 0.815529 O\n0.645852 0.567470 0.565529 O\n0.432530 0.354148 0.684471 O\n0.354148 0.432530 0.065529 O\n0.567470 0.645852 0.184471 O\n0.354148 0.567470 0.434471 O\n0.645852 0.432530 0.934471 O\n0.678835 0.678835 0.375000 O\n0.321165 0.321165 0.875000 O\n0.321165 0.678835 0.625000 O\n0.678835 0.321165 0.125000 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Na",
"Se",
"O"
],
"chemical_system": "Na-O-Se",
"density": 2.3895488881609728,
"density_atomic": 0.0642099207163437,
"volume": 747.5480340810062,
"volume_molar": 9.378832262702286,
"formula_full": "Na8 Se4 O36",
"formula_reduced": "Na2SeO9",
"formula_anonymous": "AB2C9",
"energy": -233.64907293,
"energy_per_atom": -4.867689019375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.85307293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7788515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.997000Z",
"spacegroup": 91
}
]
}