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{
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{
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{
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"structure_string": "Mg30 Cr1 Cu1 O32\n1.0\n8.516299 0.000000 0.000000\n0.000000 8.516299 0.000000\n0.000000 0.000000 8.543291\nMg Cr Cu O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248816 0.245661 Mg\n0.000000 0.248816 0.754339 Mg\n0.000000 0.751184 0.245661 Mg\n0.000000 0.751184 0.754339 Mg\n0.500000 0.249715 0.248929 Mg\n0.500000 0.249715 0.751071 Mg\n0.500000 0.750285 0.248929 Mg\n0.500000 0.750285 0.751071 Mg\n0.248816 0.000000 0.245661 Mg\n0.248816 0.000000 0.754339 Mg\n0.249715 0.500000 0.248929 Mg\n0.249715 0.500000 0.751071 Mg\n0.751184 0.000000 0.245661 Mg\n0.751184 0.000000 0.754339 Mg\n0.750285 0.500000 0.248929 Mg\n0.750285 0.500000 0.751071 Mg\n0.248236 0.248236 0.000000 Mg\n0.250695 0.250695 0.500000 Mg\n0.248236 0.751764 0.000000 Mg\n0.250695 0.749305 0.500000 Mg\n0.751764 0.248236 0.000000 Mg\n0.749305 0.250695 0.500000 Mg\n0.751764 0.751764 0.000000 Mg\n0.749305 0.749305 0.500000 Mg\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cu\n0.260908 0.000000 0.000000 O\n0.244265 0.000000 0.500000 O\n0.251312 0.500000 0.000000 O\n0.248844 0.500000 0.500000 O\n0.739092 0.000000 0.000000 O\n0.755735 0.000000 0.500000 O\n0.748688 0.500000 0.000000 O\n0.751156 0.500000 0.500000 O\n0.249400 0.249400 0.250776 O\n0.249400 0.249400 0.749224 O\n0.249400 0.750600 0.250776 O\n0.249400 0.750600 0.749224 O\n0.750600 0.249400 0.250776 O\n0.750600 0.249400 0.749224 O\n0.750600 0.750600 0.250776 O\n0.750600 0.750600 0.749224 O\n0.000000 0.000000 0.265233 O\n0.000000 0.000000 0.734767 O\n0.000000 0.500000 0.253832 O\n0.000000 0.500000 0.746168 O\n0.500000 0.000000 0.253832 O\n0.500000 0.000000 0.746168 O\n0.500000 0.500000 0.251350 O\n0.500000 0.500000 0.748650 O\n0.000000 0.260908 0.000000 O\n0.000000 0.244265 0.500000 O\n0.000000 0.739092 0.000000 O\n0.000000 0.755735 0.500000 O\n0.500000 0.251312 0.000000 O\n0.500000 0.248844 0.500000 O\n0.500000 0.748688 0.000000 O\n0.500000 0.751156 0.500000 O\n",
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{
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"formula_full": "Au2 Br8 N2",
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{
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{
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"structure_string": "Dy1 Bi1\n1.0\n0.000000 3.165408 3.165408\n3.165408 0.000000 3.165408\n3.165408 3.165408 0.000000\nDy Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Bi\n",
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{
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"structure_string": "Na3 Ni7 O12\n1.0\n5.414226 0.067508 0.049110\n1.673926 -5.577717 -0.064680\n0.824029 1.670972 -7.465884\nNa Ni O\n3 7 12\ndirect\n0.495160 0.420621 0.165370 Na\n0.500712 0.916995 0.171017 Na\n0.503541 0.727768 0.516551 Na\n0.011829 0.997449 0.993822 Ni\n0.998245 0.503042 0.996446 Ni\n0.998949 0.331127 0.337921 Ni\n0.992953 0.168452 0.670275 Ni\n0.003577 0.665702 0.668598 Ni\n0.991027 0.838377 0.333238 Ni\n0.498102 0.095347 0.823169 Ni\n0.222410 0.198315 0.063114 O\n0.180197 0.053642 0.434215 O\n0.204130 0.735225 0.080721 O\n0.182824 0.575265 0.427434 O\n0.199790 0.365103 0.750584 O\n0.207635 0.914395 0.763343 O\n0.816530 0.099295 0.225105 O\n0.802817 0.430588 0.587475 O\n0.806391 0.609928 0.248076 O\n0.794230 0.255360 0.901833 O\n0.785733 0.961088 0.602643 O\n0.803219 0.803585 0.905715 O\n",
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"id": "mp-1364895",
"created_at": "2022-09-04T14:43:24.829325Z",
"structure_string": "Li9 Ni23 O32\n1.0\n5.864609 0.000000 0.000000\n-2.923296 5.106354 0.000000\n-0.041796 -3.287754 19.197140\nLi Ni O\n9 23 32\ndirect\n0.838751 0.371529 0.781233 Li\n0.594566 0.010243 0.899466 Li\n0.095399 0.506440 0.897491 Li\n0.087823 0.253949 0.653031 Li\n0.341909 0.132346 0.522224 Li\n0.594406 0.009827 0.401329 Li\n0.090868 0.003236 0.404637 Li\n0.093685 0.756341 0.151859 Li\n0.585093 0.755337 0.151428 Li\n0.593281 0.507720 0.899739 Ni\n0.844396 0.888620 0.776694 Ni\n0.094233 0.757527 0.651317 Ni\n0.338352 0.381408 0.776697 Ni\n0.092083 0.008717 0.900837 Ni\n0.594117 0.256322 0.651955 Ni\n0.345862 0.882838 0.778333 Ni\n0.339625 0.625961 0.526203 Ni\n0.841264 0.880616 0.276707 Ni\n0.589782 0.502064 0.402629 Ni\n0.844103 0.128770 0.524224 Ni\n0.596791 0.760770 0.651262 Ni\n0.839272 0.627517 0.526157 Ni\n0.841204 0.380993 0.276226 Ni\n0.341564 0.639172 0.025751 Ni\n0.090056 0.255780 0.151703 Ni\n0.340987 0.880645 0.276893 Ni\n0.089273 0.506496 0.401888 Ni\n0.341650 0.381073 0.276767 Ni\n0.341850 0.133468 0.026289 Ni\n0.842276 0.634776 0.027558 Ni\n0.591020 0.252041 0.151257 Ni\n0.841598 0.134045 0.024207 Ni\n0.213605 0.833455 0.967709 O\n0.220805 0.326952 0.964093 O\n0.474624 0.691690 0.836121 O\n0.457583 0.197624 0.839468 O\n0.714312 0.582980 0.709736 O\n0.715780 0.813832 0.964300 O\n0.687352 0.314681 0.968952 O\n0.966500 0.701518 0.838665 O\n0.711369 0.069662 0.715079 O\n0.960656 0.447216 0.587660 O\n0.942316 0.928415 0.592038 O\n0.214442 0.324278 0.462742 O\n0.975545 0.186958 0.837519 O\n0.250055 0.590308 0.709499 O\n0.224127 0.065410 0.714000 O\n0.495479 0.454379 0.585352 O\n0.185020 0.793803 0.470484 O\n0.490467 0.207562 0.334457 O\n0.466900 0.692359 0.338926 O\n0.714368 0.060922 0.213377 O\n0.476490 0.934633 0.592641 O\n0.722663 0.322888 0.464043 O\n0.711701 0.805007 0.467857 O\n0.961105 0.208669 0.333399 O\n0.720405 0.552453 0.217939 O\n0.995658 0.966896 0.082744 O\n0.964809 0.436966 0.087458 O\n0.966884 0.698694 0.338755 O\n0.218310 0.071018 0.214489 O\n0.192922 0.553834 0.218480 O\n0.475903 0.951395 0.085713 O\n0.460908 0.435119 0.087944 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 5.558498343449463,
"density_atomic": 0.11132519389455996,
"volume": 574.892329050122,
"volume_molar": 5.409503949037613,
"formula_full": "Li9 Ni23 O32",
"formula_reduced": "Li9Ni23O32",
"formula_anonymous": "A9B23C32",
"energy": -381.87640261,
"energy_per_atom": -5.96681879078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.44940261,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.0276452,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.310000Z",
"spacegroup": 1
}
]
}