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{
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{
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"id": "mp-1199345",
"created_at": "2022-09-04T14:42:56.742065Z",
"structure_string": "Na4 Al4 H48 S8 O56\n1.0\n0.010519 0.000000 6.169650\n7.412028 0.000000 -0.617668\n0.000000 25.515646 0.000000\nNa Al H S O\n4 4 48 8 56\ndirect\n0.196745 0.113128 0.448599 Na\n0.803255 0.386872 0.948599 Na\n0.803255 0.886872 0.551401 Na\n0.196745 0.613128 0.051401 Na\n0.676471 0.641957 0.354613 Al\n0.323529 0.858043 0.854613 Al\n0.323529 0.358043 0.645387 Al\n0.676471 0.141957 0.145387 Al\n0.310534 0.520023 0.321222 H\n0.689466 0.979977 0.821222 H\n0.689466 0.479977 0.678778 H\n0.310534 0.020023 0.178778 H\n0.420472 0.645268 0.273953 H\n0.579528 0.854732 0.773953 H\n0.579528 0.354732 0.726047 H\n0.420472 0.145268 0.226047 H\n0.419628 0.644876 0.433992 H\n0.580372 0.855124 0.933992 H\n0.580372 0.355124 0.566008 H\n0.419628 0.144876 0.066008 H\n0.518515 0.443435 0.431002 H\n0.481485 0.056565 0.931002 H\n0.481485 0.556565 0.568998 H\n0.518515 0.943435 0.068998 H\n0.689480 0.939417 0.407659 H\n0.310520 0.560583 0.907659 H\n0.310520 0.060583 0.592341 H\n0.689480 0.439417 0.092341 H\n0.492040 0.934644 0.365226 H\n0.507960 0.565356 0.865226 H\n0.507960 0.065356 0.634774 H\n0.492040 0.434644 0.134774 H\n0.623704 0.315780 0.317564 H\n0.376296 0.184220 0.817564 H\n0.376296 0.684220 0.682436 H\n0.623704 0.815780 0.182436 H\n0.881543 0.357200 0.336514 H\n0.118457 0.142800 0.836514 H\n0.118457 0.642800 0.663486 H\n0.881543 0.857200 0.163486 H\n0.914810 0.862460 0.294925 H\n0.085190 0.637540 0.794925 H\n0.085190 0.137540 0.705075 H\n0.914810 0.362460 0.205075 H\n0.919516 0.662791 0.270282 H\n0.080484 0.837209 0.770282 H\n0.080484 0.337209 0.729718 H\n0.919516 0.162791 0.229718 H\n0.045110 0.732798 0.406233 H\n0.954890 0.767202 0.906233 H\n0.954890 0.267202 0.593767 H\n0.045110 0.232798 0.093767 H\n0.935292 0.541782 0.426176 H\n0.064708 0.958218 0.926176 H\n0.064708 0.458218 0.573824 H\n0.935292 0.041782 0.073824 H\n0.210363 0.146373 0.316100 S\n0.789637 0.353627 0.816100 S\n0.789637 0.853627 0.683900 S\n0.210363 0.646373 0.183900 S\n0.749182 0.212747 0.478627 S\n0.250818 0.287253 0.978627 S\n0.250818 0.787253 0.521373 S\n0.749182 0.712747 0.021373 S\n0.042777 0.058658 0.279853 O\n0.957223 0.441342 0.779853 O\n0.957223 0.941342 0.720147 O\n0.042777 0.558658 0.220147 O\n0.136203 0.319646 0.336254 O\n0.863797 0.180354 0.836254 O\n0.863797 0.680354 0.663746 O\n0.136203 0.819646 0.163746 O\n0.246702 0.022470 0.360553 O\n0.753298 0.477530 0.860553 O\n0.753298 0.977530 0.639447 O\n0.246702 0.522470 0.139447 O\n0.419853 0.186991 0.286993 O\n0.580147 0.313009 0.786993 O\n0.580147 0.813009 0.713007 O\n0.419853 0.686991 0.213007 O\n0.734533 0.211137 0.537347 O\n0.265467 0.288863 0.037347 O\n0.265467 0.788863 0.462653 O\n0.734533 0.711137 0.962653 O\n0.537004 0.260401 0.456753 O\n0.462996 0.239599 0.956753 O\n0.462996 0.739599 0.543247 O\n0.537004 0.760401 0.043247 O\n0.791816 0.025201 0.461790 O\n0.208184 0.474799 0.961790 O\n0.208184 0.974799 0.538210 O\n0.791816 0.525201 0.038210 O\n0.930208 0.340021 0.460359 O\n0.069792 0.159979 0.960359 O\n0.069792 0.659979 0.539641 O\n0.930208 0.840021 0.039641 O\n0.418805 0.622956 0.313143 O\n0.581195 0.877044 0.813143 O\n0.581195 0.377044 0.686857 O\n0.418805 0.122956 0.186857 O\n0.499407 0.560649 0.411787 O\n0.500593 0.939351 0.911787 O\n0.500593 0.439351 0.588213 O\n0.499407 0.060649 0.088213 O\n0.635230 0.885771 0.373155 O\n0.364770 0.614229 0.873155 O\n0.364770 0.114229 0.626845 O\n0.635230 0.385771 0.126844 O\n0.730757 0.401108 0.336312 O\n0.269243 0.098892 0.836312 O\n0.269243 0.598892 0.663688 O\n0.730757 0.901108 0.163688 O\n0.846196 0.735329 0.297017 O\n0.153804 0.764671 0.797017 O\n0.153804 0.264671 0.702983 O\n0.846196 0.235329 0.202983 O\n0.928586 0.639044 0.399125 O\n0.071414 0.860956 0.899125 O\n0.071414 0.360956 0.600875 O\n0.928586 0.139044 0.100875 O\n",
"nsites": 120,
"nelements": 5,
"elements": [
"Na",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-H-Na-O-S",
"density": 1.9931718031790038,
"density_atomic": 0.10282894949501983,
"volume": 1166.9865401650513,
"volume_molar": 5.856464341582777,
"formula_full": "Na4 Al4 H48 S8 O56",
"formula_reduced": "NaAlH12(SO7)2",
"formula_anonymous": "ABC2D12E14",
"energy": -697.86587661,
"energy_per_atom": -5.81554897175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.39387661,
"band_gap": 5.2103,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.436000Z",
"spacegroup": 14
}
]
}