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{
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{
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"structure_string": "Si24 O48\n1.0\n10.795491 0.000000 0.000000\n0.000000 10.795491 0.000000\n0.000000 0.000000 10.795491\nSi O\n24 48\ndirect\n0.250000 0.136956 0.363044 Si\n0.136956 0.363044 0.750000 Si\n0.863044 0.363044 0.250000 Si\n0.363044 0.750000 0.863044 Si\n0.250000 0.136956 0.636956 Si\n0.136956 0.363044 0.250000 Si\n0.363044 0.250000 0.863044 Si\n0.636956 0.250000 0.863044 Si\n0.363044 0.250000 0.136956 Si\n0.863044 0.363044 0.750000 Si\n0.136956 0.636956 0.750000 Si\n0.863044 0.636956 0.250000 Si\n0.750000 0.863044 0.363044 Si\n0.750000 0.136956 0.636956 Si\n0.136956 0.636956 0.250000 Si\n0.250000 0.863044 0.636956 Si\n0.636956 0.750000 0.136956 Si\n0.750000 0.136956 0.363044 Si\n0.750000 0.863044 0.636956 Si\n0.863044 0.636956 0.750000 Si\n0.363044 0.750000 0.136956 Si\n0.250000 0.863044 0.363044 Si\n0.636956 0.250000 0.136956 Si\n0.636956 0.750000 0.863044 Si\n0.350093 0.149907 0.750000 O\n0.850093 0.750000 0.350093 O\n0.649907 0.149907 0.750000 O\n0.500000 0.314959 0.148265 O\n0.350093 0.149907 0.250000 O\n0.000000 0.351735 0.814959 O\n0.000000 0.648265 0.814959 O\n0.500000 0.685041 0.851735 O\n0.750000 0.350093 0.149907 O\n0.649907 0.149907 0.250000 O\n0.350093 0.850093 0.750000 O\n0.350093 0.850093 0.250000 O\n0.185041 0.000000 0.351735 O\n0.351735 0.814959 0.000000 O\n0.250000 0.649907 0.850093 O\n0.314959 0.148265 0.500000 O\n0.000000 0.351735 0.185041 O\n0.649907 0.850093 0.250000 O\n0.851735 0.500000 0.314959 O\n0.351735 0.185041 0.000000 O\n0.500000 0.314959 0.851735 O\n0.850093 0.250000 0.649907 O\n0.850093 0.750000 0.649907 O\n0.685041 0.851735 0.500000 O\n0.500000 0.685041 0.148265 O\n0.149907 0.750000 0.649907 O\n0.148265 0.500000 0.685041 O\n0.750000 0.350093 0.850093 O\n0.648265 0.185041 0.000000 O\n0.648265 0.814959 0.000000 O\n0.750000 0.649907 0.149907 O\n0.314959 0.851735 0.500000 O\n0.000000 0.648265 0.185041 O\n0.685041 0.148265 0.500000 O\n0.149907 0.250000 0.350093 O\n0.814959 0.000000 0.351735 O\n0.250000 0.649907 0.149907 O\n0.149907 0.750000 0.350093 O\n0.750000 0.649907 0.850093 O\n0.185041 0.000000 0.648265 O\n0.649907 0.850093 0.750000 O\n0.250000 0.350093 0.850093 O\n0.814959 0.000000 0.648265 O\n0.851735 0.500000 0.685041 O\n0.148265 0.500000 0.314959 O\n0.149907 0.250000 0.649907 O\n0.850093 0.250000 0.350093 O\n0.250000 0.350093 0.149907 O\n",
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{
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"id": "mp-1180975",
"created_at": "2022-09-04T14:46:29.827717Z",
"structure_string": "Mg2 C8 S8 N4 O32 F24\n1.0\n15.074030 0.000000 0.000000\n0.000000 5.691404 0.000000\n0.000000 3.578895 14.500077\nMg C S N O F\n2 8 8 4 32 24\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.351562 0.418235 0.101776 C\n0.148438 0.418235 0.601776 C\n0.648438 0.581765 0.898224 C\n0.851562 0.581765 0.398224 C\n0.099729 0.089639 0.342997 C\n0.400271 0.089639 0.842997 C\n0.900271 0.910361 0.657003 C\n0.599729 0.910361 0.157003 C\n0.284683 0.143564 0.158059 S\n0.215317 0.143564 0.658059 S\n0.715317 0.856436 0.841941 S\n0.784683 0.856436 0.341941 S\n0.156732 0.359921 0.267923 S\n0.343268 0.359921 0.767923 S\n0.843268 0.640079 0.732077 S\n0.656732 0.640079 0.232077 S\n0.193278 0.250636 0.185773 N\n0.306722 0.250636 0.685773 N\n0.806722 0.749364 0.814227 N\n0.693278 0.749364 0.314227 N\n0.118875 0.559184 0.944947 O\n0.381125 0.559184 0.444947 O\n0.881125 0.440816 0.055053 O\n0.618875 0.440816 0.555053 O\n0.394640 0.764840 0.468089 O\n0.105360 0.764840 0.968089 O\n0.605360 0.235160 0.531911 O\n0.894640 0.235160 0.031911 O\n0.425333 0.369674 0.493179 O\n0.074667 0.369674 0.993179 O\n0.574667 0.630326 0.506821 O\n0.925333 0.630326 0.006821 O\n0.465229 0.180796 0.375061 O\n0.034771 0.180796 0.875061 O\n0.534771 0.819204 0.624939 O\n0.965229 0.819204 0.124939 O\n0.333446 0.021711 0.239249 O\n0.166554 0.021711 0.739249 O\n0.666554 0.978289 0.760751 O\n0.833446 0.978289 0.260751 O\n0.265051 0.025268 0.085224 O\n0.234949 0.025268 0.585224 O\n0.734949 0.974732 0.914776 O\n0.765051 0.974732 0.414776 O\n0.227014 0.424879 0.323082 O\n0.272986 0.424879 0.823082 O\n0.772986 0.575121 0.676918 O\n0.727014 0.575121 0.176918 O\n0.086568 0.528257 0.231706 O\n0.413432 0.528257 0.731706 O\n0.913432 0.471743 0.768294 O\n0.586568 0.471743 0.268294 O\n0.431448 0.346241 0.077705 F\n0.068552 0.346241 0.577705 F\n0.568552 0.653759 0.922295 F\n0.931448 0.653759 0.422295 F\n0.308563 0.538469 0.025444 F\n0.191437 0.538469 0.525444 F\n0.691437 0.461531 0.974556 F\n0.808563 0.461531 0.474556 F\n0.362705 0.562066 0.160118 F\n0.137295 0.562066 0.660118 F\n0.637295 0.437934 0.839882 F\n0.862705 0.437934 0.339882 F\n0.066377 0.153652 0.417584 F\n0.433623 0.153652 0.917584 F\n0.933623 0.846348 0.582416 F\n0.566377 0.846348 0.082416 F\n0.158369 0.909238 0.370038 F\n0.341631 0.909238 0.870038 F\n0.841631 0.090762 0.629962 F\n0.658369 0.090762 0.129962 F\n0.033374 0.017898 0.295514 F\n0.466626 0.017898 0.795514 F\n0.966626 0.982102 0.704486 F\n0.533374 0.982102 0.204486 F\n",
"nsites": 78,
"nelements": 6,
"elements": [
"Mg",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-Mg-N-O-S",
"density": 1.9023972268073492,
"density_atomic": 0.06270114969603899,
"volume": 1243.9963282671272,
"volume_molar": 9.60451409454847,
"formula_full": "Mg2 C8 S8 N4 O32 F24",
"formula_reduced": "MgC4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16",
"energy": -417.89252084,
"energy_per_atom": -5.357596421025641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.36052084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0379779,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.394000Z",
"spacegroup": 14
}
]
}