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{
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{
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"structure_string": "Cr16 Hg8 S32\n1.0\n11.734095 0.000000 0.000000\n0.000000 7.458755 0.000000\n0.000000 0.000000 12.004387\nCr Hg S\n16 8 32\ndirect\n0.117200 0.866698 0.698583 Cr\n0.882800 0.133302 0.198583 Cr\n0.382800 0.866698 0.198583 Cr\n0.617200 0.133302 0.698583 Cr\n0.128877 0.355861 0.324552 Cr\n0.871123 0.644139 0.824552 Cr\n0.371123 0.355861 0.824552 Cr\n0.628877 0.644139 0.324552 Cr\n0.156146 0.625913 0.944063 Cr\n0.843854 0.374087 0.444063 Cr\n0.343854 0.625913 0.444063 Cr\n0.656146 0.374087 0.944063 Cr\n0.140573 0.127961 0.999761 Cr\n0.859427 0.872039 0.499761 Cr\n0.359427 0.127961 0.499761 Cr\n0.640573 0.872039 0.999761 Cr\n0.084134 0.374970 0.663224 Hg\n0.915866 0.625030 0.163224 Hg\n0.415866 0.374970 0.163224 Hg\n0.584134 0.625030 0.663224 Hg\n0.119544 0.882400 0.331337 Hg\n0.880456 0.117600 0.831337 Hg\n0.380456 0.882400 0.831337 Hg\n0.619544 0.117600 0.331337 Hg\n0.024823 0.842688 0.876979 S\n0.975177 0.157312 0.376979 S\n0.475177 0.842688 0.376979 S\n0.524823 0.157312 0.876979 S\n0.040866 0.321369 0.143241 S\n0.959134 0.678631 0.643241 S\n0.459134 0.321369 0.643241 S\n0.540866 0.678631 0.143241 S\n0.012161 0.427224 0.878650 S\n0.987839 0.572776 0.378650 S\n0.487839 0.427224 0.378650 S\n0.512161 0.572776 0.878650 S\n0.020285 0.932522 0.132198 S\n0.979715 0.067478 0.632198 S\n0.479715 0.932522 0.632198 S\n0.520285 0.067478 0.132198 S\n0.232348 0.871620 0.529919 S\n0.767652 0.128380 0.029919 S\n0.267652 0.871620 0.029919 S\n0.732348 0.128380 0.529919 S\n0.227995 0.376608 0.498506 S\n0.772005 0.623392 0.998506 S\n0.272005 0.376608 0.998506 S\n0.727995 0.623392 0.498506 S\n0.213330 0.126014 0.803462 S\n0.786670 0.873986 0.303462 S\n0.286670 0.126014 0.303462 S\n0.713330 0.873986 0.803462 S\n0.242341 0.616854 0.772526 S\n0.757659 0.383146 0.272526 S\n0.257659 0.616854 0.272526 S\n0.742341 0.383146 0.772526 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cr",
"Hg",
"S"
],
"chemical_system": "Cr-Hg-S",
"density": 5.472839984760757,
"density_atomic": 0.05330059991748178,
"volume": 1050.6448348929907,
"volume_molar": 11.298448365165267,
"formula_full": "Cr16 Hg8 S32",
"formula_reduced": "Cr2HgS4",
"formula_anonymous": "AB2C4",
"energy": -322.64332987,
"energy_per_atom": -5.761488033392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.54732987,
"band_gap": 0.1051999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 47.9986932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.467000Z",
"spacegroup": 29
},
{
"id": "mp-1245204",
"created_at": "2022-09-04T14:45:55.173237Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.045606 0.235734 -0.693573\n0.215882 10.270135 -0.077996\n-0.695890 -0.067037 10.010081\nCr Fe O\n16 16 48\ndirect\n0.729363 0.364486 0.820718 Cr\n0.482871 0.173835 0.036133 Cr\n0.613051 0.152267 0.390262 Cr\n0.182435 0.042298 0.076304 Cr\n0.910782 0.383001 0.627503 Cr\n0.309211 0.643731 0.540280 Cr\n0.129375 0.844335 0.778178 Cr\n0.381874 0.299566 0.722568 Cr\n0.133123 0.809453 0.328016 Cr\n0.564532 0.465071 0.563318 Cr\n0.388432 0.968576 0.846675 Cr\n0.155725 0.499518 0.719962 Cr\n0.730530 0.683579 0.636749 Cr\n0.896641 0.130863 0.020700 Cr\n0.925013 0.027193 0.292954 Cr\n0.615700 0.976019 0.608940 Cr\n0.173696 0.322163 0.970638 Fe\n0.768477 0.592947 0.084698 Fe\n0.037480 0.276195 0.400342 Fe\n0.748041 0.844788 0.372354 Fe\n0.558969 0.594379 0.306222 Fe\n0.646825 0.879148 0.946172 Fe\n0.031630 0.585896 0.976607 Fe\n0.323078 0.706421 0.041374 Fe\n0.926490 0.586740 0.420309 Fe\n0.745909 0.320744 0.175463 Fe\n0.123967 0.535385 0.227000 Fe\n0.403209 0.876932 0.327242 Fe\n0.338519 0.351362 0.436996 Fe\n0.930324 0.831369 0.032181 Fe\n0.562345 0.637000 0.831596 Fe\n0.102369 0.083738 0.622057 Fe\n0.129448 0.629072 0.403348 O\n0.302419 0.810189 0.453924 O\n0.667352 0.507607 0.935341 O\n0.662458 0.131370 0.583728 O\n0.878224 0.378210 0.427855 O\n0.744094 0.486924 0.663111 O\n0.596156 0.224535 0.200454 O\n0.011472 0.752592 0.884342 O\n0.052572 0.164747 0.960164 O\n0.531786 0.320878 0.432869 O\n0.937027 0.504332 0.140123 O\n0.721014 0.735298 0.829125 O\n0.300496 0.460652 0.598754 O\n0.462348 0.757709 0.921500 O\n0.545031 0.939738 0.756845 O\n0.171754 0.362775 0.317960 O\n0.717788 0.646195 0.429480 O\n0.244194 0.964846 0.694363 O\n0.908722 0.205340 0.203981 O\n0.208658 0.686856 0.708032 O\n0.002202 0.954515 0.699764 O\n0.416680 0.158660 0.842159 O\n0.538654 0.975858 0.419569 O\n0.984760 0.548808 0.612914 O\n0.752894 0.261740 0.986366 O\n0.063807 0.090750 0.427336 O\n0.844479 0.263335 0.727583 O\n0.231319 0.908417 0.942843 O\n0.071512 0.726934 0.151847 O\n0.303694 0.186253 0.077515 O\n0.667835 0.494407 0.199965 O\n0.288330 0.391917 0.837215 O\n0.074921 0.278508 0.608075 O\n0.547107 0.368937 0.726019 O\n0.752137 0.036250 0.331262 O\n0.244499 0.946754 0.238480 O\n0.007925 0.987768 0.120863 O\n0.745928 0.856173 0.578891 O\n0.530357 0.643896 0.637196 O\n0.759977 0.778091 0.102170 O\n0.802958 0.987168 0.952235 O\n0.947275 0.845269 0.353069 O\n0.421712 0.542285 0.412511 O\n0.029367 0.442630 0.845977 O\n0.224797 0.535070 0.074567 O\n0.334899 0.212792 0.565141 O\n0.515736 0.991639 0.020229 O\n0.457466 0.733409 0.218097 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.030635954437641,
"density_atomic": 0.07787848469008997,
"volume": 1027.2413532229396,
"volume_molar": 7.732740029501778,
"formula_full": "Cr16 Fe16 O48",
"formula_reduced": "CrFeO3",
"formula_anonymous": "ABC3",
"energy": -659.89256846,
"energy_per_atom": -8.24865710575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.83656846,
"band_gap": 0.6733000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 118.0004563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.357000Z",
"spacegroup": 1
}
]
}