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{
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{
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"created_at": "2022-09-04T14:45:43.388131Z",
"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-753686",
"created_at": "2022-09-04T14:45:25.332562Z",
"structure_string": "Li4 V2 Cr2 P4 O16 F4\n1.0\n-0.739471 5.320772 0.032658\n-7.339806 -2.835182 6.531066\n2.371408 2.449218 6.508343\nLi V Cr P O F\n4 2 2 4 16 4\ndirect\n0.981039 0.364238 0.446551 Li\n0.481040 0.864238 0.946551 Li\n0.018960 0.635760 0.553450 Li\n0.518959 0.135759 0.053452 Li\n0.499999 0.500002 0.500002 V\n0.999996 0.000000 0.000003 V\n0.500019 0.499991 0.999965 Cr\n0.999999 0.000032 0.500007 Cr\n0.520408 0.160433 0.599894 P\n0.020404 0.660434 0.099892 P\n0.479590 0.839565 0.400111 P\n0.979591 0.339565 0.900110 P\n0.563080 0.315510 0.597920 O\n0.063083 0.815508 0.097921 O\n0.436919 0.684489 0.402083 O\n0.936920 0.184488 0.902079 O\n0.338874 0.125297 0.482654 O\n0.838871 0.625293 0.982657 O\n0.661133 0.874710 0.517343 O\n0.161123 0.374704 0.017347 O\n0.814230 0.153776 0.502586 O\n0.314215 0.653775 0.002590 O\n0.185770 0.846223 0.497414 O\n0.685778 0.346221 0.997417 O\n0.600940 0.935712 0.175828 O\n0.100949 0.435715 0.675827 O\n0.399053 0.064284 0.824175 O\n0.899057 0.564283 0.324174 O\n0.134866 0.063875 0.203796 F\n0.634864 0.563872 0.703797 F\n0.865132 0.936126 0.796207 F\n0.365139 0.436124 0.296200 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1656489240222383,
"density_atomic": 0.08847444719644795,
"volume": 361.68635141565176,
"volume_molar": 6.806644122487125,
"formula_full": "Li4 V2 Cr2 P4 O16 F4",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -243.08350799,
"energy_per_atom": -7.5963596246875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.84550799,
"band_gap": 2.0572,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.056000Z",
"spacegroup": 2
}
]
}