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{
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{
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{
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{
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"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n14.306928 0.000000 0.000000\n0.000000 7.111001 0.000000\n0.000000 5.227546 17.151587\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.036899 0.108814 0.246671 H\n0.215526 0.416119 0.670997 H\n0.189421 0.572482 0.369141 H\n0.463101 0.108814 0.746671 H\n0.629766 0.055907 0.291548 H\n0.810579 0.427518 0.630859 H\n0.167768 0.158544 0.211987 H\n0.784474 0.583881 0.329003 H\n0.370234 0.944093 0.708452 H\n0.308133 0.489601 0.697168 H\n0.808133 0.510399 0.802832 H\n0.877141 0.185443 0.201050 H\n0.536899 0.891186 0.253329 H\n0.832232 0.841456 0.788013 H\n0.715526 0.583881 0.829003 H\n0.129766 0.944093 0.208452 H\n0.755488 0.044588 0.585043 H\n0.377141 0.814557 0.298950 H\n0.244512 0.955412 0.414957 H\n0.284474 0.416119 0.170997 H\n0.963101 0.891186 0.753329 H\n0.689421 0.427518 0.130859 H\n0.255488 0.955412 0.914957 H\n0.691867 0.510399 0.302832 H\n0.310579 0.572482 0.869141 H\n0.122859 0.814557 0.798950 H\n0.667768 0.841456 0.288013 H\n0.870234 0.055907 0.791548 H\n0.622859 0.185443 0.701050 H\n0.744512 0.044588 0.085043 H\n0.191867 0.489601 0.197168 H\n0.332232 0.158544 0.711987 H\n0.860851 0.499190 0.584912 C\n0.655623 0.152469 0.893590 C\n0.844377 0.152469 0.393590 C\n0.344377 0.847531 0.106410 C\n0.360851 0.500810 0.915088 C\n0.139149 0.500810 0.415088 C\n0.155623 0.847531 0.606410 C\n0.639149 0.499190 0.084912 C\n0.646688 0.189383 0.423431 S\n0.679693 0.999643 0.634469 S\n0.353312 0.810617 0.576569 S\n0.853312 0.189383 0.923431 S\n0.179693 0.000357 0.865531 S\n0.320307 0.000357 0.365531 S\n0.146688 0.810617 0.076569 S\n0.820307 0.999643 0.134469 S\n0.817844 0.177672 0.167443 N\n0.182156 0.822328 0.832557 N\n0.682156 0.177672 0.667443 N\n0.317844 0.822328 0.332557 N\n0.228224 0.369642 0.201382 O\n0.950387 0.551861 0.258266 O\n0.623433 0.951992 0.265861 O\n0.771776 0.630358 0.798618 O\n0.398961 0.029868 0.418757 O\n0.548420 0.727970 0.478356 O\n0.048420 0.272030 0.021644 O\n0.132792 0.736161 0.165140 O\n0.605479 0.607557 0.519982 O\n0.898961 0.970132 0.081243 O\n0.601039 0.970132 0.581243 O\n0.101039 0.029868 0.918757 O\n0.728224 0.630358 0.298618 O\n0.451580 0.272030 0.521644 O\n0.123433 0.048008 0.234139 O\n0.049613 0.448139 0.741734 O\n0.950767 0.719539 0.265139 O\n0.394521 0.392443 0.480018 O\n0.549233 0.719539 0.765139 O\n0.271776 0.369642 0.701382 O\n0.450767 0.280461 0.234861 O\n0.367208 0.736161 0.665140 O\n0.894521 0.607557 0.019982 O\n0.549613 0.551861 0.758266 O\n0.049233 0.280461 0.734861 O\n0.876567 0.951992 0.765861 O\n0.951580 0.727970 0.978356 O\n0.632792 0.263839 0.334860 O\n0.867208 0.263839 0.834860 O\n0.450387 0.448139 0.241734 O\n0.376567 0.048008 0.734139 O\n0.105479 0.392443 0.980018 O\n0.562270 0.385405 0.088185 F\n0.972262 0.159868 0.259280 F\n0.611343 0.676383 0.091907 F\n0.178667 0.469381 0.487019 F\n0.663487 0.977324 0.881137 F\n0.111343 0.323617 0.408093 F\n0.336513 0.022676 0.118863 F\n0.472262 0.840132 0.240720 F\n0.678667 0.530619 0.012981 F\n0.437730 0.614595 0.911815 F\n0.027738 0.840132 0.740720 F\n0.062270 0.614595 0.411815 F\n0.901513 0.121683 0.454497 F\n0.098487 0.878317 0.545503 F\n0.388657 0.323617 0.908093 F\n0.163487 0.022676 0.618863 F\n0.836513 0.977324 0.381137 F\n0.527738 0.159868 0.759280 F\n0.937730 0.385405 0.588185 F\n0.321333 0.469381 0.987019 F\n0.401513 0.878317 0.045503 F\n0.821333 0.530619 0.512981 F\n0.598487 0.121683 0.954497 F\n0.888657 0.676383 0.591907 F\n",
"nsites": 110,
"nelements": 7,
"elements": [
"Mg",
"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.386941136529967,
"density_atomic": 0.06303927986368107,
"volume": 1744.9437912023877,
"volume_molar": 9.552997389917119,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -561.4259294799999,
"energy_per_atom": -5.103872086181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.90992948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.259000Z",
"spacegroup": 14
},
{
"id": "mp-1210816",
"created_at": "2022-09-04T14:45:30.805957Z",
"structure_string": "Na4 Ca8 Y2 Zr2 Si8 O30 F6\n1.0\n7.457434 0.000000 0.000000\n0.054199 10.383747 0.000000\n3.659896 0.003474 10.566571\nNa Ca Y Zr Si O F\n4 8 2 2 8 30 6\ndirect\n0.657820 0.625468 0.425040 Na\n0.342180 0.374532 0.574960 Na\n0.665033 0.881096 0.924681 Na\n0.334967 0.118904 0.075319 Na\n0.840320 0.366562 0.575025 Ca\n0.159680 0.633438 0.424975 Ca\n0.474424 0.903112 0.303235 Ca\n0.525576 0.096888 0.696765 Ca\n0.845772 0.124083 0.068642 Ca\n0.154228 0.875917 0.931358 Ca\n0.524368 0.394755 0.200981 Ca\n0.475632 0.605245 0.799019 Ca\n0.970889 0.601287 0.809497 Y\n0.029111 0.398713 0.190503 Y\n0.980740 0.906816 0.289112 Zr\n0.019260 0.093184 0.710888 Zr\n0.343469 0.679782 0.121054 Si\n0.656531 0.320218 0.878946 Si\n0.777059 0.679847 0.129593 Si\n0.222941 0.320153 0.870407 Si\n0.785318 0.829071 0.620764 Si\n0.214682 0.170929 0.379236 Si\n0.342557 0.827008 0.618555 Si\n0.657443 0.172992 0.381445 Si\n0.208162 0.766673 0.240838 O\n0.791838 0.233327 0.759162 O\n0.054970 0.982748 0.120395 O\n0.945030 0.017252 0.879605 O\n0.641702 0.272600 0.019074 O\n0.358298 0.727400 0.980926 O\n0.557871 0.837047 0.630770 O\n0.442129 0.162953 0.369230 O\n0.266947 0.977137 0.641593 O\n0.733053 0.022863 0.358407 O\n0.828541 0.977160 0.654502 O\n0.171459 0.022840 0.345498 O\n0.785690 0.728365 0.733256 O\n0.214310 0.271635 0.266744 O\n0.287367 0.527688 0.151252 O\n0.712633 0.472312 0.848748 O\n0.792801 0.772743 0.244412 O\n0.207199 0.227257 0.755588 O\n0.904587 0.721943 0.986386 O\n0.095413 0.278057 0.013614 O\n0.773252 0.264784 0.261551 O\n0.226748 0.735216 0.738449 O\n0.909833 0.784258 0.477749 O\n0.090167 0.215742 0.522251 O\n0.551328 0.703692 0.142536 O\n0.448672 0.296308 0.857464 O\n0.360912 0.770917 0.479907 O\n0.639088 0.229083 0.520093 O\n0.805002 0.528642 0.159015 O\n0.194998 0.471358 0.840985 O\n0.938072 0.490007 0.390021 F\n0.061928 0.509993 0.609979 F\n0.415895 0.494206 0.390513 F\n0.584105 0.505794 0.609487 F\n0.577937 0.997828 0.114743 F\n0.422063 0.002172 0.885257 F\n",
"nsites": 60,
"nelements": 7,
"elements": [
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"Ca",
"Y",
"Zr",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Na-O-Si-Y-Zr",
"density": 3.229817096904501,
"density_atomic": 0.07332864473312967,
"volume": 818.2341323552673,
"volume_molar": 8.212535199466483,
"formula_full": "Na4 Ca8 Y2 Zr2 Si8 O30 F6",
"formula_reduced": "Na2Ca4YZrSi4(O5F)3",
"formula_anonymous": "ABC2D3E4F4G15",
"energy": -465.58078538,
"energy_per_atom": -7.759679756333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.19878538,
"band_gap": 4.6913,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.842000Z",
"spacegroup": 2
}
]
}