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"structure_string": "Na8 Fe4 C8 S2 O32\n1.0\n-0.017658 7.115234 6.958424\n6.939676 0.043486 6.896815\n6.979417 7.093304 0.004095\nNa Fe C S O\n8 4 8 2 32\ndirect\n0.914370 0.335197 0.335284 Na\n0.087972 0.075787 0.659031 Na\n0.657503 0.680778 0.087532 Na\n0.350679 0.321041 0.919475 Na\n0.908510 0.919134 0.324963 Na\n0.909405 0.326014 0.918760 Na\n0.086365 0.676890 0.659041 Na\n0.337391 0.913740 0.912104 Na\n0.497306 0.496144 0.003449 Fe\n0.502203 0.999809 0.495530 Fe\n0.500929 0.500625 0.501362 Fe\n0.000153 0.502419 0.494082 Fe\n0.642043 0.288597 0.284423 C\n0.285383 0.282642 0.291690 C\n0.289182 0.641059 0.287011 C\n0.282991 0.285483 0.643488 C\n0.713387 0.360187 0.713160 C\n0.713735 0.713904 0.360762 C\n0.359510 0.710980 0.717603 C\n0.714244 0.715881 0.711750 C\n0.125145 0.123946 0.123747 S\n0.873461 0.877936 0.873518 S\n0.307552 0.063051 0.058774 O\n0.063783 0.062360 0.060861 O\n0.064906 0.310962 0.060111 O\n0.056753 0.065377 0.306844 O\n0.643512 0.144126 0.312467 O\n0.397673 0.312887 0.146351 O\n0.646534 0.403721 0.138409 O\n0.314085 0.143819 0.408662 O\n0.138218 0.393286 0.319094 O\n0.644462 0.318793 0.395690 O\n0.318272 0.646173 0.142319 O\n0.395383 0.142722 0.643143 O\n0.691293 0.597184 0.352310 O\n0.860285 0.350949 0.599649 O\n0.402930 0.635403 0.318214 O\n0.138321 0.313732 0.647044 O\n0.597945 0.365484 0.684656 O\n0.854799 0.685302 0.363286 O\n0.308540 0.401777 0.647769 O\n0.142626 0.646450 0.399902 O\n0.687205 0.362380 0.853381 O\n0.598828 0.853296 0.363958 O\n0.354710 0.684025 0.605207 O\n0.859777 0.600899 0.687327 O\n0.686739 0.853575 0.593421 O\n0.364459 0.593177 0.857659 O\n0.355035 0.857663 0.691003 O\n0.600355 0.689272 0.857926 O\n0.930979 0.690220 0.932141 O\n0.940825 0.936330 0.687288 O\n0.939980 0.939677 0.928328 O\n0.691369 0.937732 0.935497 O\n",
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"nelements": 5,
"elements": [
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"C",
"S",
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],
"chemical_system": "C-Fe-Na-O-S",
"density": 2.6222989485876256,
"density_atomic": 0.07899623760377189,
"volume": 683.576859329078,
"volume_molar": 7.623326050293384,
"formula_full": "Na8 Fe4 C8 S2 O32",
"formula_reduced": "Na4Fe2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -388.89928877,
"energy_per_atom": -7.201838680925926,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -357.89128877,
"band_gap": 0.3449,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.9953384,
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"updated_at": "2021-11-28T01:34:53.347000Z",
"spacegroup": 1
},
{
"id": "mp-674521",
"created_at": "2022-09-04T14:40:16.797515Z",
"structure_string": "Dy10 Ti5 O25\n1.0\n7.159015 0.000000 0.000000\n-3.547563 6.360117 0.000000\n-3.437500 -2.223233 12.019740\nDy Ti O\n10 5 25\ndirect\n0.990721 0.026078 0.979705 Dy\n0.465866 0.485427 0.992229 Dy\n0.499172 0.254770 0.236522 Dy\n0.486955 0.996738 0.990470 Dy\n0.994445 0.521966 0.527053 Dy\n0.518619 0.014028 0.521930 Dy\n0.494025 0.722449 0.750847 Dy\n0.473268 0.497157 0.481656 Dy\n0.593021 0.763728 0.249937 Dy\n0.005975 0.510203 0.013410 Dy\n0.026487 0.210493 0.241510 Ti\n0.990626 0.248083 0.738856 Ti\n0.017289 0.986835 0.498874 Ti\n0.010346 0.767938 0.758103 Ti\n0.507170 0.266394 0.755840 Ti\n0.353520 0.172272 0.053213 O\n0.900481 0.218410 0.084462 O\n0.368529 0.681038 0.567754 O\n0.324549 0.456511 0.285029 O\n0.374225 0.706971 0.080510 O\n0.655706 0.834192 0.431410 O\n0.698528 0.102894 0.228718 O\n0.925349 0.182921 0.586694 O\n0.905217 0.964028 0.781239 O\n0.912786 0.753684 0.592163 O\n0.674110 0.553693 0.177786 O\n0.314718 0.367502 0.781730 O\n0.077408 0.213110 0.403372 O\n0.328177 0.957940 0.792715 O\n0.090705 0.816860 0.431716 O\n0.098774 0.025203 0.199781 O\n0.323169 0.165836 0.590569 O\n0.675772 0.538806 0.723404 O\n0.641250 0.338012 0.917769 O\n0.667930 0.141809 0.709749 O\n0.619900 0.306879 0.434065 O\n0.066525 0.771708 0.917563 O\n0.083790 0.332810 0.915143 O\n0.076133 0.544933 0.716662 O\n0.622765 0.798689 0.932840 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "Dy-O-Ti",
"density": 6.870264370117391,
"density_atomic": 0.07308807785040548,
"volume": 547.284881152174,
"volume_molar": 8.239566475295657,
"formula_full": "Dy10 Ti5 O25",
"formula_reduced": "Dy2TiO5",
"formula_anonymous": "AB2C5",
"energy": -359.67707502,
"energy_per_atom": -8.9919268755,
"energy_above_hull": null,
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"total_magnetization": 0.0021456,
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"updated_at": "2021-11-28T01:34:50.120000Z",
"spacegroup": 1
}
]
}