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{
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{
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{
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"id": "mp-781082",
"created_at": "2022-09-04T14:42:02.540374Z",
"structure_string": "Sr14 Cr14 O42\n1.0\n5.543739 0.000000 0.000000\n-2.767453 4.813000 0.000000\n-0.005397 -0.052319 32.258115\nSr Cr O\n14 14 42\ndirect\n0.666528 0.332919 0.039835 Sr\n0.666385 0.333386 0.176754 Sr\n0.663263 0.332441 0.750004 Sr\n0.000775 0.002734 0.105669 Sr\n0.004193 0.005317 0.394109 Sr\n0.005531 0.002862 0.605744 Sr\n0.667588 0.334538 0.323199 Sr\n0.667914 0.334017 0.459797 Sr\n0.004930 0.002527 0.894465 Sr\n0.331486 0.662635 0.250060 Sr\n0.332958 0.666537 0.540138 Sr\n0.335016 0.667361 0.676597 Sr\n0.334368 0.668005 0.823540 Sr\n0.332804 0.667267 0.960184 Sr\n0.676690 0.337887 0.565872 Cr\n0.675830 0.338867 0.645381 Cr\n0.003616 0.005006 0.000071 Cr\n0.001620 0.003332 0.210715 Cr\n0.002155 0.003812 0.289361 Cr\n0.005355 0.006661 0.499926 Cr\n0.004678 0.004571 0.710663 Cr\n0.003846 0.004712 0.789395 Cr\n0.675253 0.338863 0.854431 Cr\n0.676342 0.336954 0.933928 Cr\n0.334800 0.674438 0.066003 Cr\n0.335285 0.672633 0.145591 Cr\n0.338253 0.675000 0.354611 Cr\n0.339047 0.677359 0.434130 Cr\n0.847258 0.694217 0.250027 O\n0.827150 0.663452 0.677340 O\n0.824673 0.661005 0.822611 O\n0.827299 0.667010 0.534428 O\n0.830344 0.666914 0.965476 O\n0.513924 0.483627 0.606200 O\n0.513720 0.484210 0.893869 O\n0.326652 0.160329 0.821527 O\n0.308100 0.151283 0.250200 O\n0.316934 0.157856 0.534354 O\n0.984951 0.492324 0.605702 O\n0.984707 0.492699 0.893971 O\n0.319152 0.158409 0.965733 O\n0.328163 0.161921 0.678598 O\n0.515135 0.030824 0.605911 O\n0.515238 0.030873 0.893953 O\n0.151190 0.844975 0.750277 O\n0.824297 0.163197 0.534466 O\n0.826901 0.163738 0.965325 O\n0.162838 0.827041 0.177581 O\n0.163195 0.826913 0.322688 O\n0.827162 0.161647 0.677375 O\n0.825209 0.160295 0.822085 O\n0.164392 0.829586 0.034747 O\n0.162408 0.824792 0.465388 O\n0.843964 0.151892 0.250017 O\n0.490297 0.980335 0.105562 O\n0.492553 0.983507 0.394489 O\n0.695145 0.846790 0.749848 O\n0.671157 0.833165 0.034048 O\n0.667382 0.829444 0.465794 O\n0.027804 0.512765 0.106632 O\n0.030852 0.514289 0.393694 O\n0.663914 0.826818 0.177393 O\n0.664803 0.826994 0.322529 O\n0.484312 0.513197 0.106205 O\n0.485927 0.514639 0.393832 O\n0.162679 0.328178 0.034009 O\n0.158806 0.321350 0.465998 O\n0.164437 0.327550 0.178861 O\n0.164708 0.327556 0.321389 O\n0.154258 0.310250 0.749689 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.067403038596599,
"density_atomic": 0.08132806080513671,
"volume": 860.7115343340237,
"volume_molar": 7.404751447878662,
"formula_full": "Sr14 Cr14 O42",
"formula_reduced": "SrCrO3",
"formula_anonymous": "ABC3",
"energy": -547.18186882,
"energy_per_atom": -7.816883840285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -490.34186882,
"band_gap": 0.6759,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9990937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.588000Z",
"spacegroup": 40
}
]
}