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{
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{
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{
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{
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"structure_string": "Tm4 Te10 O26\n1.0\n6.951211 0.000000 0.000000\n2.300152 8.427479 0.000000\n0.537945 0.046434 10.681968\nTm Te O\n4 10 26\ndirect\n0.447899 0.470843 0.820299 Tm\n0.552101 0.529157 0.179701 Tm\n0.000094 0.259868 0.760044 Tm\n0.999906 0.740132 0.239956 Tm\n0.272583 0.394242 0.487014 Te\n0.438884 0.902757 0.300735 Te\n0.290039 0.876011 0.976070 Te\n0.727417 0.605758 0.512986 Te\n0.842518 0.196955 0.359386 Te\n0.709961 0.123989 0.023930 Te\n0.157482 0.803045 0.640614 Te\n0.123832 0.351483 0.107442 Te\n0.561116 0.097243 0.699265 Te\n0.876168 0.648517 0.892558 Te\n0.314055 0.735928 0.284736 O\n0.651060 0.015170 0.876486 O\n0.339464 0.512260 0.618901 O\n0.056228 0.819564 0.040741 O\n0.325135 0.226666 0.777198 O\n0.462779 0.192569 0.518905 O\n0.933655 0.982346 0.310752 O\n0.467972 0.669305 0.000712 O\n0.066345 0.017654 0.689248 O\n0.127798 0.490598 0.895293 O\n0.674865 0.773334 0.222802 O\n0.957576 0.649729 0.432481 O\n0.943772 0.180436 0.959259 O\n0.932963 0.734633 0.722134 O\n0.532028 0.330695 0.999288 O\n0.872202 0.509402 0.104707 O\n0.042424 0.350271 0.567519 O\n0.660536 0.487740 0.381099 O\n0.348940 0.984830 0.123514 O\n0.666568 0.261792 0.226393 O\n0.067037 0.265367 0.277866 O\n0.765648 0.501102 0.812463 O\n0.234352 0.498898 0.187537 O\n0.537221 0.807431 0.481095 O\n0.685945 0.264072 0.715264 O\n0.333432 0.738208 0.773607 O\n",
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{
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"id": "mp-1218370",
"created_at": "2022-09-04T14:43:13.240247Z",
"structure_string": "Sr1 C1 O3\n1.0\n3.544344 -2.587395 0.000000\n3.544344 2.587395 0.000000\n1.655528 0.000000 4.064015\nSr C O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 C\n0.748212 0.251788 0.000000 O\n0.000000 0.748212 0.251788 O\n0.251788 0.000000 0.748212 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 3.288793327351459,
"density_atomic": 0.06707892680465556,
"volume": 74.53905776639496,
"volume_molar": 8.977693959740034,
"formula_full": "Sr1 C1 O3",
"formula_reduced": "SrCO3",
"formula_anonymous": "ABC3",
"energy": -39.10358025,
"energy_per_atom": -7.82071605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.04258025,
"band_gap": 4.5332,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.685000Z",
"spacegroup": 155
}
]
}