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{
"id": "mp-1206807",
"created_at": "2022-09-04T14:45:08.342422Z",
"structure_string": "Yb2 Cu1 Sb3\n1.0\n10.397271 0.000000 0.000000\n0.000000 10.397271 0.000000\n0.000000 0.000000 42.075148\nYb Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242511 Yb\n0.500000 0.500000 0.757489 Yb\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.690612 Sb\n0.500000 0.500000 0.309388 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
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"nsites": 336,
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"elements": [
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"H",
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],
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"formula_full": "Sn24 H224 C72 I8 N8",
"formula_reduced": "Sn3H28C9IN",
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"spacegroup": 198
},
{
"id": "mp-1080631",
"created_at": "2022-09-04T14:41:23.870391Z",
"structure_string": "Ce16 Se32\n1.0\n-11.387956 11.387956 8.773575\n11.387956 -11.387956 8.773575\n11.387956 11.387956 -8.773575\nCe Se\n16 32\ndirect\n0.453389 0.331820 0.500000 Ce\n0.831820 0.953389 0.500000 Ce\n0.331820 0.831820 0.878431 Ce\n0.953389 0.453389 0.121569 Ce\n0.546611 0.668180 0.500000 Ce\n0.168180 0.046611 0.500000 Ce\n0.668180 0.168180 0.121569 Ce\n0.046611 0.546611 0.878431 Ce\n0.604782 0.250000 0.354782 Ce\n0.895218 0.250000 0.645218 Ce\n0.250000 0.895218 0.645218 Ce\n0.250000 0.604782 0.354782 Ce\n0.395218 0.750000 0.645218 Ce\n0.104782 0.750000 0.354782 Ce\n0.750000 0.104782 0.354782 Ce\n0.750000 0.395218 0.645218 Ce\n0.722856 0.777144 0.500000 Se\n0.277144 0.222856 0.500000 Se\n0.777144 0.277144 0.054287 Se\n0.222856 0.722856 0.945713 Se\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.500000 0.000000 Se\n0.500000 0.000000 0.000000 Se\n0.731442 0.949151 0.361784 Se\n0.587367 0.369658 0.638216 Se\n0.949151 0.587367 0.217709 Se\n0.369658 0.731442 0.782291 Se\n0.268558 0.050849 0.638216 Se\n0.412633 0.630342 0.361784 Se\n0.050849 0.412633 0.782291 Se\n0.630342 0.268558 0.217709 Se\n0.869658 0.087367 0.638216 Se\n0.449151 0.231442 0.361784 Se\n0.087367 0.449151 0.217709 Se\n0.231442 0.869658 0.782291 Se\n0.130342 0.912633 0.361784 Se\n0.550849 0.768558 0.638216 Se\n0.912633 0.550849 0.782291 Se\n0.768558 0.130342 0.217709 Se\n0.905169 0.254929 0.500000 Se\n0.754929 0.405169 0.500000 Se\n0.254929 0.754929 0.349760 Se\n0.405169 0.905169 0.650240 Se\n0.094831 0.745071 0.500000 Se\n0.245071 0.594831 0.500000 Se\n0.745071 0.245071 0.650240 Se\n0.594831 0.094831 0.349760 Se\n",
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],
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"density": 1.7398414004044949,
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"volume": 4551.223311624964,
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},
{
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{
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"created_at": "2022-09-04T14:40:27.221801Z",
"structure_string": "Sb16 Se80 F96\n1.0\n13.676927 0.000000 -4.678239\n0.000000 16.680643 0.000000\n-0.341633 0.000000 20.344991\nSb Se F\n16 80 96\ndirect\n0.484291 0.313870 0.033287 Sb\n0.608496 0.068996 0.371385 Sb\n0.515709 0.686130 0.966713 Sb\n0.108496 0.431004 0.371385 Sb\n0.891504 0.568996 0.628615 Sb\n0.391504 0.931004 0.628615 Sb\n0.663649 0.406422 0.366477 Sb\n0.984291 0.186130 0.033287 Sb\n0.534139 0.594029 0.148398 Sb\n0.034139 0.905971 0.148398 Sb\n0.965861 0.094029 0.851602 Sb\n0.336351 0.593578 0.633523 Sb\n0.015709 0.813870 0.966713 Sb\n0.465861 0.405971 0.851602 Sb\n0.836351 0.906422 0.633523 Sb\n0.163649 0.093578 0.366477 Sb\n0.464076 0.233884 0.156128 Se\n0.738024 0.815124 0.267820 Se\n0.724813 0.385512 0.095444 Se\n0.859980 0.617954 0.398729 Se\n0.372297 0.833817 0.292749 Se\n0.859372 0.734907 0.459672 Se\n0.463054 0.256500 0.482050 Se\n0.102664 0.673562 0.975549 Se\n0.828545 0.742346 0.935496 Se\n0.535924 0.766116 0.843872 Se\n0.867902 0.902267 0.291711 Se\n0.264693 0.296629 0.236761 Se\n0.872297 0.666183 0.292749 Se\n0.766642 0.721030 0.047684 Se\n0.964076 0.266116 0.156128 Se\n0.132098 0.097733 0.708289 Se\n0.963054 0.243500 0.482050 Se\n0.224813 0.114488 0.095444 Se\n0.854444 0.350015 0.193782 Se\n0.188003 0.429636 0.075743 Se\n0.942537 0.112377 0.537598 Se\n0.235307 0.796629 0.763239 Se\n0.557463 0.612377 0.462402 Se\n0.266642 0.778970 0.047684 Se\n0.145556 0.649985 0.806218 Se\n0.855722 0.120288 0.199979 Se\n0.640020 0.117954 0.601271 Se\n0.598884 0.434595 0.585797 Se\n0.461577 0.224817 0.658806 Se\n0.140628 0.265093 0.540328 Se\n0.238024 0.684876 0.267820 Se\n0.602664 0.826438 0.975549 Se\n0.304445 0.402742 0.992153 Se\n0.901116 0.934595 0.414203 Se\n0.036946 0.756500 0.517950 Se\n0.144278 0.879712 0.800021 Se\n0.057463 0.887623 0.462402 Se\n0.354444 0.149985 0.193782 Se\n0.897336 0.326438 0.024451 Se\n0.098884 0.065405 0.585797 Se\n0.233358 0.278970 0.952316 Se\n0.397336 0.173562 0.024451 Se\n0.688003 0.070364 0.075743 Se\n0.764693 0.203371 0.236761 Se\n0.399798 0.165106 0.551031 Se\n0.671455 0.242346 0.064504 Se\n0.442537 0.387623 0.537598 Se\n0.127703 0.333817 0.707251 Se\n0.733358 0.221030 0.952316 Se\n0.899799 0.334894 0.551031 Se\n0.401116 0.565405 0.414203 Se\n0.761976 0.315124 0.732180 Se\n0.367902 0.597733 0.291711 Se\n0.140020 0.382046 0.601271 Se\n0.359980 0.882046 0.398729 Se\n0.735307 0.703371 0.763239 Se\n0.261976 0.184876 0.732180 Se\n0.035924 0.733884 0.843872 Se\n0.627703 0.166183 0.707251 Se\n0.038422 0.724817 0.341194 Se\n0.195555 0.902742 0.007847 Se\n0.644278 0.620288 0.800021 Se\n0.811997 0.570364 0.924256 Se\n0.695555 0.597258 0.007847 Se\n0.775187 0.885513 0.904556 Se\n0.640628 0.234907 0.540328 Se\n0.171455 0.257654 0.064504 Se\n0.600201 0.834894 0.448969 Se\n0.804445 0.097258 0.992153 Se\n0.536946 0.743500 0.517950 Se\n0.538423 0.775183 0.341194 Se\n0.645556 0.850015 0.806218 Se\n0.961577 0.275183 0.658806 Se\n0.632098 0.402267 0.708289 Se\n0.328545 0.757654 0.935496 Se\n0.359372 0.765093 0.459672 Se\n0.275187 0.614487 0.904556 Se\n0.100202 0.665106 0.448969 Se\n0.311997 0.929636 0.924256 Se\n0.355722 0.379712 0.199979 Se\n0.907866 0.848023 0.583908 F\n0.092765 0.137537 0.862108 F\n0.225709 0.664007 0.593860 F\n0.263352 0.535678 0.681284 F\n0.938844 0.189735 0.899710 F\n0.353394 0.139232 0.931443 F\n0.999839 0.995351 0.818092 F\n0.885863 0.836478 0.712766 F\n0.656506 0.723263 0.675311 F\n0.499839 0.504649 0.818092 F\n0.447611 0.523322 0.669093 F\n0.968937 0.665109 0.643817 F\n0.500161 0.495351 0.181908 F\n0.183714 0.529700 0.385570 F\n0.638299 0.090114 0.288103 F\n0.726165 0.125798 0.424742 F\n0.580249 0.049175 0.456093 F\n0.398057 0.936754 0.876990 F\n0.507211 0.990045 0.680533 F\n0.861701 0.590114 0.711897 F\n0.134834 0.619237 0.224076 F\n0.361701 0.909886 0.711897 F\n0.215163 0.024205 0.446089 F\n0.387769 0.818378 0.099367 F\n0.407866 0.651977 0.583908 F\n0.601943 0.063246 0.123010 F\n0.837928 0.054746 0.842919 F\n0.101943 0.436754 0.123010 F\n0.087568 0.854775 0.237056 F\n0.052389 0.023322 0.330907 F\n0.080249 0.450825 0.456093 F\n0.407235 0.637537 0.137892 F\n0.061156 0.810265 0.100290 F\n0.097376 0.467284 0.997012 F\n0.646606 0.860768 0.068557 F\n0.438844 0.310265 0.899710 F\n0.887769 0.681622 0.099367 F\n0.736648 0.464323 0.318716 F\n0.816286 0.470300 0.614430 F\n0.597376 0.032716 0.997012 F\n0.843494 0.223263 0.324689 F\n0.865166 0.380763 0.775924 F\n0.715163 0.475795 0.446089 F\n0.853394 0.360768 0.931443 F\n0.907235 0.862463 0.137892 F\n0.519624 0.448815 0.946093 F\n0.412432 0.354775 0.762944 F\n0.092134 0.151977 0.416092 F\n0.634834 0.880763 0.224076 F\n0.980376 0.948815 0.053907 F\n0.773835 0.625798 0.575258 F\n0.552389 0.476678 0.330907 F\n0.992789 0.490045 0.319467 F\n0.561156 0.689735 0.100290 F\n0.725709 0.835993 0.593860 F\n0.343494 0.276737 0.324689 F\n0.365166 0.119237 0.775924 F\n0.419751 0.950825 0.543907 F\n0.531063 0.165109 0.356183 F\n0.592765 0.362463 0.862108 F\n0.774291 0.335993 0.406140 F\n0.284837 0.524205 0.553911 F\n0.138299 0.409886 0.288103 F\n0.031063 0.334891 0.356183 F\n0.614137 0.336478 0.287234 F\n0.226165 0.374202 0.424742 F\n0.662072 0.554746 0.157081 F\n0.337928 0.445254 0.842919 F\n0.236648 0.035677 0.318716 F\n0.019624 0.051185 0.946093 F\n0.912432 0.145225 0.762944 F\n0.316286 0.029700 0.614430 F\n0.156506 0.776737 0.675311 F\n0.587568 0.645225 0.237056 F\n0.947611 0.976678 0.669093 F\n0.468937 0.834891 0.643817 F\n0.273835 0.874202 0.575258 F\n0.114137 0.163522 0.287234 F\n0.385863 0.663522 0.712766 F\n0.898057 0.563246 0.876990 F\n0.763352 0.964322 0.681284 F\n0.274291 0.164008 0.406140 F\n0.902624 0.532716 0.002988 F\n0.683714 0.970300 0.385570 F\n0.146606 0.639232 0.068557 F\n0.007211 0.509955 0.680533 F\n0.919751 0.549175 0.543907 F\n0.162072 0.945254 0.157081 F\n0.480376 0.551185 0.053907 F\n0.112231 0.318378 0.900632 F\n0.612231 0.181622 0.900632 F\n0.592134 0.348023 0.416092 F\n0.402624 0.967284 0.002988 F\n0.000161 0.004649 0.181908 F\n0.784837 0.975795 0.553911 F\n0.492789 0.009955 0.319467 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.6302100466172456,
"density_atomic": 0.041604861843187804,
"volume": 4614.845272739134,
"volume_molar": 14.474608238570655,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -805.9336345699999,
"energy_per_atom": -4.197571013385416,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -761.58163457,
"band_gap": 0.0487,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.4793404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.110000Z",
"spacegroup": 14
}
]
}