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{
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{
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{
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},
{
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"structure_string": "Na4 Fe4 H16 S4 O24 F4\n1.0\n-5.454171 0.001086 -5.050860\n5.301696 -0.003464 -9.528658\n0.002644 -7.508830 -0.001253\nNa Fe H S O F\n4 4 16 4 24 4\ndirect\n0.581340 0.714150 0.749859 Na\n0.081000 0.212779 0.749836 Na\n0.418680 0.285833 0.250176 Na\n0.918966 0.787267 0.250169 Na\n0.999897 0.500076 0.499857 Fe\n0.999938 0.500086 0.000147 Fe\n0.500041 0.000076 0.500087 Fe\n0.499921 0.999910 0.000028 Fe\n0.842414 0.033943 0.094089 H\n0.341309 0.535515 0.090939 H\n0.157563 0.965889 0.594036 H\n0.658897 0.464442 0.591105 H\n0.157629 0.966052 0.905915 H\n0.658784 0.464454 0.909064 H\n0.842376 0.034108 0.405982 H\n0.341221 0.535526 0.408903 H\n0.868577 0.937746 0.568909 H\n0.369187 0.437148 0.568160 H\n0.131302 0.062112 0.068941 H\n0.630638 0.562884 0.068092 H\n0.131382 0.062241 0.431105 H\n0.630903 0.562856 0.431799 H\n0.868717 0.937874 0.931065 H\n0.369424 0.437108 0.931949 H\n0.582132 0.229234 0.750068 S\n0.082251 0.730624 0.749829 S\n0.417824 0.770770 0.249941 S\n0.917764 0.269355 0.250171 S\n0.533985 0.373025 0.749877 O\n0.039415 0.874579 0.749669 O\n0.465991 0.626980 0.249981 O\n0.960569 0.125401 0.250334 O\n0.782803 0.179729 0.750305 O\n0.282828 0.677887 0.750049 O\n0.217154 0.820300 0.249677 O\n0.717188 0.322107 0.249966 O\n0.493440 0.188541 0.587872 O\n0.991741 0.691818 0.587595 O\n0.506764 0.811448 0.087785 O\n0.008520 0.308123 0.088125 O\n0.506550 0.811383 0.412138 O\n0.008241 0.308169 0.412420 O\n0.493165 0.188600 0.912208 O\n0.991449 0.691882 0.911867 O\n0.800159 0.961912 0.043738 O\n0.301095 0.461627 0.044753 O\n0.200196 0.037812 0.543668 O\n0.699274 0.538248 0.544668 O\n0.199840 0.038102 0.956251 O\n0.698918 0.538375 0.955255 O\n0.799782 0.962165 0.456336 O\n0.300758 0.461756 0.455317 O\n0.558529 0.921118 0.749979 F\n0.040664 0.426023 0.750300 F\n0.441489 0.078861 0.249947 F\n0.959416 0.573970 0.249699 F\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"Fe",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-Fe-H-Na-O-S",
"density": 2.5827373757231085,
"density_atomic": 0.09470446905520782,
"volume": 591.3131720041098,
"volume_molar": 6.3588770625907864,
"formula_full": "Na4 Fe4 H16 S4 O24 F4",
"formula_reduced": "NaFeH4SO6F",
"formula_anonymous": "ABCDE4F6",
"energy": -335.91470157000003,
"energy_per_atom": -5.998476813750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.55470157,
"band_gap": 3.6397,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000385,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.263000Z",
"spacegroup": 11
},
{
"id": "mp-569084",
"created_at": "2022-09-04T14:45:43.500498Z",
"structure_string": "H6 Au2 C4 N2 Cl2\n1.0\n6.623267 0.000000 0.000000\n0.000000 4.433524 0.000000\n0.000000 0.193226 9.259794\nH Au C N Cl\n6 2 4 2 2\ndirect\n0.393419 0.234301 0.157991 H\n0.384818 0.603373 0.076308 H\n0.655217 0.606408 0.897850 H\n0.893419 0.765699 0.842009 H\n0.884818 0.396627 0.923692 H\n0.155217 0.393592 0.102150 H\n0.272230 0.857073 0.586803 Au\n0.772230 0.142927 0.413197 Au\n0.773388 0.320680 0.601561 C\n0.273388 0.679320 0.398439 C\n0.804352 0.557280 0.852613 C\n0.304352 0.442720 0.147387 C\n0.282188 0.570905 0.284847 N\n0.782188 0.429095 0.715153 N\n0.780297 0.940730 0.188146 Cl\n0.280297 0.059270 0.811854 Cl\n",
"nsites": 16,
"nelements": 5,
"elements": [
"H",
"Au",
"C",
"N",
"Cl"
],
"chemical_system": "Au-C-Cl-H-N",
"density": 3.3401694274787843,
"density_atomic": 0.05884334205377337,
"volume": 271.9084171898083,
"volume_molar": 10.234192263411433,
"formula_full": "H6 Au2 C4 N2 Cl2",
"formula_reduced": "H3AuC2NCl",
"formula_anonymous": "ABCD2E3",
"energy": -87.03927646,
"energy_per_atom": -5.43995477875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.08927646,
"band_gap": 3.8194,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.421000Z",
"spacegroup": 4
}
]
}