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{
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{
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{
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"structure_string": "Na2 In2\n1.0\n0.000000 3.728903 3.728903\n3.728903 0.000000 3.728903\n3.728903 3.728903 0.000000\nNa In\n2 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 In\n",
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{
"id": "mp-1025508",
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"structure_string": "Er2 Ga4 Ni2\n1.0\n2.048219 -5.001628 0.000000\n2.048219 5.001628 0.000000\n0.000000 0.000000 6.662919\nEr Ga Ni\n2 4 2\ndirect\n0.571120 0.428880 0.250000 Er\n0.428880 0.571120 0.750000 Er\n0.857227 0.142773 0.054467 Ga\n0.142773 0.857227 0.945533 Ga\n0.142773 0.857227 0.554467 Ga\n0.857227 0.142773 0.445533 Ga\n0.286224 0.713776 0.250000 Ni\n0.713776 0.286224 0.750000 Ni\n",
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{
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{
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{
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"structure_string": "Na1 Sr1 Pr1 Bi1 O6\n1.0\n-0.000000 -4.418718 -4.418718\n4.418718 -0.000000 -4.418718\n4.418718 -4.418718 0.000000\nNa Sr Pr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Pr\n-0.000000 0.000000 0.000000 Bi\n0.761635 0.238365 0.238365 O\n0.238365 0.761635 0.761635 O\n0.761635 0.238365 0.761635 O\n0.238365 0.761635 0.238365 O\n0.761635 0.761635 0.238365 O\n0.238365 0.238365 0.761635 O\n",
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{
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"structure_string": "Al20 Bi12 S48\n1.0\n7.264644 -0.024948 0.000022\n-0.025010 7.264725 -0.000131\n0.000100 -0.000595 36.071801\nAl Bi S\n20 12 48\ndirect\n0.249985 0.749998 0.001225 Al\n0.249953 0.750029 0.331785 Al\n0.249918 0.749988 0.091329 Al\n0.250000 0.749984 0.416034 Al\n0.250014 0.749995 0.743582 Al\n0.250002 0.750001 0.501271 Al\n0.250000 0.749995 0.831797 Al\n0.749929 0.249949 0.253092 Al\n0.749986 0.250004 0.582019 Al\n0.749929 0.250017 0.168896 Al\n0.750007 0.249995 0.494981 Al\n0.750009 0.249999 0.843686 Al\n0.749997 0.249993 0.994869 Al\n0.750016 0.250001 0.343637 Al\n0.749999 0.249993 0.668922 Al\n0.250053 0.750015 0.243654 Al\n0.250020 0.750000 0.591385 Al\n0.250003 0.749999 0.916041 Al\n0.749974 0.249933 0.081946 Al\n0.750007 0.250008 0.753156 Al\n0.749777 0.750032 0.268469 Bi\n0.750014 0.749979 0.664450 Bi\n0.749990 0.750015 0.941362 Bi\n0.250009 0.250014 0.065527 Bi\n0.249974 0.249989 0.340714 Bi\n0.249981 0.249988 0.663940 Bi\n0.750561 0.750263 0.164090 Bi\n0.750015 0.750003 0.565713 Bi\n0.750007 0.749981 0.840557 Bi\n0.249932 0.250491 0.164027 Bi\n0.250019 0.249993 0.441399 Bi\n0.250015 0.249983 0.768372 Bi\n0.089026 0.587699 0.047763 S\n0.084562 0.580906 0.372308 S\n0.101943 0.520856 0.711708 S\n0.925249 0.092534 0.209314 S\n0.903135 0.073920 0.541029 S\n0.897042 0.034210 0.875370 S\n0.584440 0.081586 0.127281 S\n0.538286 0.077385 0.468479 S\n0.575118 0.104655 0.796293 S\n0.095273 0.919564 0.287296 S\n0.049893 0.916292 0.627341 S\n0.092464 0.921909 0.958675 S\n0.574658 0.407401 0.209331 S\n0.596881 0.426087 0.541029 S\n0.602966 0.465792 0.875368 S\n0.410928 0.912259 0.047771 S\n0.415415 0.919069 0.372311 S\n0.398047 0.979152 0.711708 S\n0.020485 0.602150 0.211767 S\n0.087776 0.589069 0.547849 S\n0.080822 0.584638 0.872309 S\n0.915511 0.418406 0.127283 S\n0.961728 0.422611 0.468480 S\n0.924907 0.395339 0.796296 S\n0.895526 0.424606 0.296259 S\n0.918471 0.415431 0.627331 S\n0.922649 0.461512 0.968409 S\n0.404712 0.580392 0.287305 S\n0.450109 0.583713 0.627342 S\n0.407533 0.578084 0.958671 S\n0.926010 0.096898 0.040926 S\n0.965670 0.102894 0.375394 S\n0.907577 0.074918 0.709372 S\n0.573993 0.403087 0.040936 S\n0.534325 0.397066 0.375392 S\n0.592430 0.425091 0.709377 S\n0.479753 0.897626 0.211795 S\n0.412255 0.910929 0.547850 S\n0.419183 0.915353 0.872309 S\n0.416418 0.550006 0.127218 S\n0.421867 0.592463 0.458691 S\n0.419429 0.595100 0.787260 S\n0.083445 0.949893 0.127239 S\n0.078150 0.907528 0.458696 S\n0.080581 0.904899 0.787263 S\n0.604427 0.075318 0.296272 S\n0.581526 0.084570 0.627330 S\n0.577311 0.038506 0.968412 S\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.3701197,
"band_gap": 0.0308000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.543000Z",
"spacegroup": 37
},
{
"id": "mp-756381",
"created_at": "2022-09-04T14:48:28.651438Z",
"structure_string": "Li1 Fe2 O3\n1.0\n3.033565 0.001653 0.001255\n-1.515349 2.609498 0.010873\n0.003105 0.032151 7.463504\nLi Fe O\n1 2 3\ndirect\n0.997071 0.000003 0.499687 Li\n0.665535 0.334028 0.820052 Fe\n0.330861 0.665676 0.180550 Fe\n0.981372 0.999634 0.998917 O\n0.341999 0.660049 0.679193 O\n0.683142 0.340609 0.321601 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.681856287598231,
"density_atomic": 0.10152409394662319,
"volume": 59.09927157936057,
"volume_molar": 5.9317355377396135,
"formula_full": "Li1 Fe2 O3",
"formula_reduced": "LiFe2O3",
"formula_anonymous": "AB2C3",
"energy": -43.87106883,
"energy_per_atom": -7.311844805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.29806883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0589079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:22.030000Z",
"spacegroup": 164
}
]
}