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{
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{
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{
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"structure_string": "Sr6 Al12 Bi2 O27\n1.0\n5.714138 -8.969719 0.000000\n5.714138 8.969719 0.000000\n-8.366002 0.000000 6.566372\nSr Al Bi O\n6 12 2 27\ndirect\n0.195269 0.237511 0.838581 Sr\n0.237511 0.838581 0.195269 Sr\n0.838581 0.195269 0.237511 Sr\n0.801268 0.768837 0.163783 Sr\n0.768837 0.163783 0.801268 Sr\n0.163783 0.801268 0.768837 Sr\n0.021892 0.563791 0.263670 Al\n0.563791 0.263670 0.021892 Al\n0.263670 0.021892 0.563791 Al\n0.976148 0.435330 0.734745 Al\n0.435330 0.734745 0.976148 Al\n0.734745 0.976148 0.435330 Al\n0.344825 0.386420 0.660518 Al\n0.386420 0.660518 0.344825 Al\n0.660518 0.344825 0.386420 Al\n0.658779 0.615789 0.340570 Al\n0.615789 0.340570 0.658779 Al\n0.340570 0.658779 0.615789 Al\n0.201544 0.201544 0.201544 Bi\n0.782600 0.782600 0.782600 Bi\n0.679239 0.937907 0.233342 O\n0.937907 0.233342 0.679239 O\n0.233342 0.679239 0.937907 O\n0.315870 0.059890 0.765618 O\n0.059890 0.765618 0.315870 O\n0.765618 0.315870 0.059890 O\n0.589735 0.496229 0.765841 O\n0.496229 0.765841 0.589735 O\n0.765841 0.589735 0.496229 O\n0.417937 0.509549 0.242209 O\n0.509549 0.242209 0.417937 O\n0.242209 0.417937 0.509549 O\n0.131765 0.533758 0.181728 O\n0.533758 0.181728 0.131765 O\n0.181728 0.131765 0.533758 O\n0.868364 0.461944 0.819860 O\n0.461944 0.819860 0.868364 O\n0.819860 0.868364 0.461944 O\n0.525737 0.875991 0.395932 O\n0.875991 0.395932 0.525737 O\n0.395932 0.525737 0.875991 O\n0.473664 0.123372 0.604359 O\n0.123372 0.604359 0.473664 O\n0.604359 0.473664 0.123372 O\n0.904053 0.990724 0.085511 O\n0.990724 0.085511 0.904053 O\n0.085511 0.904053 0.990724 O\n",
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{
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"id": "mp-24438",
"created_at": "2022-09-04T14:45:08.240739Z",
"structure_string": "K4 Mg2 H24 S4 O28\n1.0\n12.394134 0.000000 0.000000\n0.000000 6.185560 0.000000\n0.000000 2.272551 8.863219\nK Mg H S O\n4 2 24 4 28\ndirect\n0.847197 0.346580 0.367786 K\n0.347197 0.653420 0.132214 K\n0.152803 0.653420 0.632214 K\n0.652803 0.346580 0.867786 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.436663 0.337898 0.606095 H\n0.936663 0.662102 0.893905 H\n0.563337 0.662102 0.393905 H\n0.063337 0.337898 0.106095 H\n0.646194 0.666870 0.525585 H\n0.146194 0.333130 0.974415 H\n0.353806 0.333130 0.474415 H\n0.853806 0.666870 0.025585 H\n0.600375 0.930231 0.772627 H\n0.100375 0.069769 0.727373 H\n0.688823 0.000012 0.645058 H\n0.188823 0.999988 0.854942 H\n0.311177 0.999988 0.354942 H\n0.811177 0.000012 0.145058 H\n0.409238 0.671625 0.717942 H\n0.909238 0.328375 0.782058 H\n0.590762 0.328375 0.282058 H\n0.090762 0.671625 0.217942 H\n0.372173 0.905522 0.746495 H\n0.872173 0.094478 0.753505 H\n0.627827 0.094478 0.253505 H\n0.127827 0.905522 0.246495 H\n0.399625 0.069769 0.227373 H\n0.899625 0.930231 0.272627 H\n0.861853 0.728585 0.590798 S\n0.138147 0.271415 0.409202 S\n0.638147 0.728585 0.090798 S\n0.361853 0.271415 0.909202 S\n0.580016 0.759865 0.945038 O\n0.919984 0.759865 0.445038 O\n0.110500 0.828018 0.166874 O\n0.610500 0.171982 0.333126 O\n0.889500 0.171982 0.833126 O\n0.389500 0.828018 0.666874 O\n0.113312 0.968930 0.829453 O\n0.080016 0.240135 0.554962 O\n0.886688 0.031070 0.170547 O\n0.386688 0.968930 0.329453 O\n0.070911 0.294084 0.009410 O\n0.570911 0.705916 0.490590 O\n0.929089 0.705916 0.990590 O\n0.429089 0.294084 0.509410 O\n0.325219 0.050428 0.886979 O\n0.825219 0.949572 0.613021 O\n0.674781 0.949572 0.113021 O\n0.174781 0.050428 0.386979 O\n0.266805 0.421919 0.905714 O\n0.766805 0.578081 0.594286 O\n0.733195 0.578081 0.094286 O\n0.233195 0.421919 0.405714 O\n0.613312 0.031070 0.670547 O\n0.936920 0.617771 0.715611 O\n0.563080 0.617771 0.215611 O\n0.063080 0.382229 0.284389 O\n0.419984 0.240135 0.054962 O\n0.436920 0.382229 0.784389 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"K",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mg-O-S",
"density": 1.9683120926340378,
"density_atomic": 0.09124414331619639,
"volume": 679.4956667536011,
"volume_molar": 6.600029920968126,
"formula_full": "K4 Mg2 H24 S4 O28",
"formula_reduced": "K2MgH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -351.58750986,
"energy_per_atom": -5.670766288064517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.35150986,
"band_gap": 5.1139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.83e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.788000Z",
"spacegroup": 14
}
]
}