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{
"id": "mp-1201024",
"created_at": "2022-09-04T14:42:59.693383Z",
"structure_string": "Sb8 H4 C4 S4 Cl24 O20 F12\n1.0\n10.021826 0.000000 0.000000\n0.000000 9.624809 0.000000\n0.000000 5.558286 17.353246\nSb H C S Cl O F\n8 4 4 4 24 20 12\ndirect\n0.719126 0.223900 0.539887 Sb\n0.780874 0.223900 0.039887 Sb\n0.280874 0.776100 0.460113 Sb\n0.219126 0.776100 0.960113 Sb\n0.952853 0.142984 0.667926 Sb\n0.547147 0.142984 0.167926 Sb\n0.047147 0.857016 0.332074 Sb\n0.452853 0.857016 0.832074 Sb\n0.991660 0.269270 0.505984 H\n0.508340 0.269270 0.005984 H\n0.008340 0.730730 0.494016 H\n0.491660 0.730730 0.994016 H\n0.713677 0.531876 0.679547 C\n0.786323 0.531876 0.179547 C\n0.286323 0.468124 0.320453 C\n0.213677 0.468124 0.820453 C\n0.836764 0.503209 0.606911 S\n0.663236 0.503209 0.106911 S\n0.163236 0.496791 0.393089 S\n0.336764 0.496791 0.893089 S\n0.936480 0.116514 0.798890 Cl\n0.563520 0.116514 0.298890 Cl\n0.063520 0.883486 0.201110 Cl\n0.436480 0.883486 0.701110 Cl\n0.736737 0.357654 0.409547 Cl\n0.763263 0.357654 0.909547 Cl\n0.263263 0.642346 0.590453 Cl\n0.236737 0.642346 0.090453 Cl\n0.177981 0.208040 0.651263 Cl\n0.322019 0.208040 0.151263 Cl\n0.822019 0.791960 0.348737 Cl\n0.677981 0.791960 0.848737 Cl\n0.695678 0.997150 0.519920 Cl\n0.804322 0.997150 0.019920 Cl\n0.304322 0.002850 0.480080 Cl\n0.195678 0.002850 0.980080 Cl\n0.494528 0.272052 0.556167 Cl\n0.005472 0.272052 0.056167 Cl\n0.505472 0.727948 0.443833 Cl\n0.994528 0.727948 0.943833 Cl\n0.983120 0.899060 0.675725 Cl\n0.516880 0.899060 0.175725 Cl\n0.016880 0.100940 0.324275 Cl\n0.483120 0.100940 0.824275 Cl\n0.757365 0.151796 0.651736 O\n0.742635 0.151796 0.151736 O\n0.242635 0.848204 0.348264 O\n0.257365 0.848204 0.848264 O\n0.929185 0.210680 0.546137 O\n0.570815 0.210680 0.046137 O\n0.070815 0.789320 0.453863 O\n0.429185 0.789320 0.953863 O\n0.754254 0.450307 0.552996 O\n0.745746 0.450307 0.052996 O\n0.245746 0.549693 0.447004 O\n0.254254 0.549693 0.947004 O\n0.931229 0.391012 0.652571 O\n0.568771 0.391012 0.152571 O\n0.068771 0.608988 0.347429 O\n0.431229 0.608988 0.847429 O\n0.896215 0.644203 0.571685 O\n0.603785 0.644203 0.071685 O\n0.103785 0.355797 0.428315 O\n0.396215 0.355797 0.928315 O\n0.653352 0.404819 0.716361 F\n0.846648 0.404819 0.216361 F\n0.346648 0.595181 0.283639 F\n0.153352 0.595181 0.783639 F\n0.621884 0.630238 0.642785 F\n0.878116 0.630238 0.142785 F\n0.378116 0.369762 0.357215 F\n0.121884 0.369762 0.857215 F\n0.779804 0.581475 0.730872 F\n0.720196 0.581475 0.230872 F\n0.220196 0.418525 0.269128 F\n0.279804 0.418525 0.769128 F\n",
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"elements": [
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"H",
"C",
"S",
"Cl",
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"F"
],
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"density": 2.532932723638989,
"density_atomic": 0.0454039765597583,
"volume": 1673.8621979502796,
"volume_molar": 13.263465485394166,
"formula_full": "Sb8 H4 C4 S4 Cl24 O20 F12",
"formula_reduced": "Sb2HCSCl6O5F3",
"formula_anonymous": "ABCD2E3F5G6",
"energy": -381.83935597,
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"band_gap": 2.5456000000000003,
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"updated_at": "2021-11-28T01:36:03.499000Z",
"spacegroup": 14
},
{
"id": "mp-643446",
"created_at": "2022-09-04T14:43:05.820407Z",
"structure_string": "Ca2 Al1 H8 S2 Cl1 O12 F2\n1.0\n-3.481339 3.481339 6.610371\n3.481339 -3.481339 6.610371\n3.481339 3.481339 -6.610371\nCa Al H S Cl O F\n2 1 8 2 1 12 2\ndirect\n0.302368 0.302368 0.000000 Ca\n0.697632 0.697632 0.000000 Ca\n0.000000 0.000000 0.000000 Al\n0.035780 0.600907 0.759438 H\n0.841469 0.276341 0.240562 H\n0.276341 0.035780 0.434872 H\n0.600907 0.841469 0.565128 H\n0.964220 0.399093 0.240562 H\n0.158531 0.723659 0.759438 H\n0.723659 0.964220 0.565128 H\n0.399093 0.158531 0.434872 H\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 Cl\n0.654441 0.252691 0.274977 O\n0.977714 0.379464 0.725023 O\n0.379464 0.654441 0.401750 O\n0.252691 0.977714 0.598250 O\n0.345559 0.747309 0.725023 O\n0.022286 0.620536 0.274977 O\n0.620536 0.345559 0.598250 O\n0.747309 0.022286 0.401750 O\n0.043796 0.724979 0.768776 O\n0.956204 0.275021 0.231224 O\n0.275021 0.043796 0.318817 O\n0.724979 0.956204 0.681183 O\n0.134219 0.134219 0.000000 F\n0.865781 0.865781 0.000000 F\n",
"nsites": 28,
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"elements": [
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"Al",
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"S",
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],
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"density": 2.304675079300875,
"density_atomic": 0.08737346818307906,
"volume": 320.4634150647409,
"volume_molar": 6.8924135498220505,
"formula_full": "Ca2 Al1 H8 S2 Cl1 O12 F2",
"formula_reduced": "Ca2AlH8S2Cl(O6F)2",
"formula_anonymous": "ABC2D2E2F8G12",
"energy": -169.08713649,
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"updated_at": "2021-11-28T01:35:58.091000Z",
"spacegroup": 87
},
{
"id": "mp-554761",
"created_at": "2022-09-04T14:43:23.046482Z",
"structure_string": "Ba4 H8 C16 S16 N8 O36 F48\n1.0\n22.845706 0.000000 0.000000\n0.000000 8.782340 0.000000\n0.000000 8.777530 9.991587\nBa H C S N O F\n4 8 16 16 8 36 48\ndirect\n0.749392 0.290959 0.841121 Ba\n0.250608 0.709041 0.158879 Ba\n0.750608 0.290959 0.341121 Ba\n0.249392 0.709041 0.658879 Ba\n0.770266 0.700470 0.508363 H\n0.270266 0.299530 0.991637 H\n0.257743 0.459759 0.494030 H\n0.757743 0.540241 0.005970 H\n0.242257 0.459759 0.994030 H\n0.229734 0.299530 0.491637 H\n0.742257 0.540241 0.505970 H\n0.729734 0.700470 0.008363 H\n0.077426 0.718845 0.928425 C\n0.421337 0.163252 0.921603 C\n0.577426 0.281155 0.571575 C\n0.590877 0.146817 0.213714 C\n0.587255 0.698192 0.709784 C\n0.909123 0.146817 0.713714 C\n0.412745 0.301808 0.290216 C\n0.078663 0.163252 0.421603 C\n0.922574 0.281155 0.071575 C\n0.921337 0.836748 0.578397 C\n0.422574 0.718845 0.428425 C\n0.090877 0.853183 0.286286 C\n0.912745 0.698192 0.209784 C\n0.087255 0.301808 0.790216 C\n0.409123 0.853183 0.786286 C\n0.578663 0.836748 0.078397 C\n0.837236 0.084010 0.678928 S\n0.153901 0.206017 0.349698 S\n0.340278 0.173235 0.322859 S\n0.662764 0.084010 0.178928 S\n0.847878 0.174938 0.147375 S\n0.159722 0.173235 0.822859 S\n0.162764 0.915990 0.321072 S\n0.653901 0.793983 0.150302 S\n0.840278 0.826765 0.177141 S\n0.337236 0.915990 0.821072 S\n0.347878 0.825062 0.352625 S\n0.652122 0.174938 0.647375 S\n0.346099 0.206017 0.849698 S\n0.152122 0.825062 0.852625 S\n0.659722 0.826765 0.677141 S\n0.846099 0.793983 0.650302 S\n0.651533 0.861739 0.234470 N\n0.848467 0.861739 0.734470 N\n0.348467 0.138261 0.765530 N\n0.351536 0.061694 0.267342 N\n0.148464 0.061694 0.767342 N\n0.151533 0.138261 0.265530 N\n0.851536 0.938306 0.232658 N\n0.648464 0.938306 0.732658 N\n0.247401 0.433956 0.435366 O\n0.808080 0.283967 0.033604 O\n0.691920 0.283967 0.533604 O\n0.807558 0.912424 0.534092 O\n0.672220 0.239670 0.035511 O\n0.308080 0.716033 0.466396 O\n0.670075 0.957484 0.534157 O\n0.692442 0.912424 0.034092 O\n0.252599 0.433956 0.935366 O\n0.300427 0.342152 0.233888 O\n0.199573 0.342152 0.733888 O\n0.829925 0.957484 0.034157 O\n0.170075 0.042516 0.965843 O\n0.341668 0.789557 0.261188 O\n0.172220 0.760330 0.464489 O\n0.839325 0.575979 0.741964 O\n0.841668 0.210443 0.238812 O\n0.296589 0.924601 0.733489 O\n0.327780 0.760330 0.964489 O\n0.699573 0.657848 0.766112 O\n0.192442 0.087576 0.465908 O\n0.747401 0.566044 0.064634 O\n0.800427 0.657848 0.266112 O\n0.703411 0.075399 0.266511 O\n0.191920 0.716033 0.966396 O\n0.658332 0.210443 0.738812 O\n0.752599 0.566044 0.564634 O\n0.158332 0.789557 0.761188 O\n0.827780 0.239670 0.535511 O\n0.160675 0.424021 0.258036 O\n0.203411 0.924601 0.233489 O\n0.329925 0.042516 0.465843 O\n0.339325 0.424021 0.758036 O\n0.660675 0.575979 0.241964 O\n0.307558 0.087576 0.965908 O\n0.796589 0.075399 0.766511 O\n0.538493 0.737496 0.177263 F\n0.593898 0.570631 0.686646 F\n0.923074 0.480650 0.006392 F\n0.566436 0.037043 0.991432 F\n0.951313 0.178685 0.630902 F\n0.923016 0.767638 0.513246 F\n0.423016 0.232362 0.986754 F\n0.934961 0.255780 0.984187 F\n0.401504 0.682133 0.806239 F\n0.070896 0.409064 0.661968 F\n0.545315 0.834761 0.628287 F\n0.933564 0.037043 0.491432 F\n0.963503 0.186051 0.168802 F\n0.066436 0.962957 0.508568 F\n0.076984 0.232362 0.486754 F\n0.536497 0.186051 0.668802 F\n0.425430 0.004541 0.658597 F\n0.429104 0.409064 0.161968 F\n0.423074 0.519350 0.493608 F\n0.961507 0.737496 0.677263 F\n0.576926 0.480650 0.506392 F\n0.901504 0.317867 0.693761 F\n0.576984 0.767638 0.013246 F\n0.925430 0.995459 0.841403 F\n0.098496 0.682133 0.306239 F\n0.406102 0.429369 0.313354 F\n0.548687 0.178685 0.130902 F\n0.036497 0.813949 0.831198 F\n0.454685 0.165239 0.371713 F\n0.433564 0.962957 0.008568 F\n0.434961 0.744220 0.515813 F\n0.570896 0.590936 0.838032 F\n0.906102 0.570631 0.186646 F\n0.074570 0.004541 0.158597 F\n0.048687 0.821315 0.369098 F\n0.451313 0.821315 0.869098 F\n0.565039 0.255780 0.484187 F\n0.929104 0.590936 0.338032 F\n0.045315 0.165239 0.871713 F\n0.065039 0.744220 0.015813 F\n0.463503 0.813949 0.331198 F\n0.574570 0.995459 0.341403 F\n0.954685 0.834761 0.128287 F\n0.093898 0.429369 0.813354 F\n0.598496 0.317867 0.193761 F\n0.076926 0.519350 0.993608 F\n0.461507 0.262504 0.822737 F\n0.038493 0.262504 0.322737 F\n",
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"elements": [
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"formula_full": "Ba4 H8 C16 S16 N8 O36 F48",
"formula_reduced": "BaH2C4S4N2(O3F4)3",
"formula_anonymous": "AB2C2D4E4F9G12",
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},
{
"id": "mp-733747",
"created_at": "2022-09-04T14:44:10.596588Z",
"structure_string": "Cd2 Re4 H32 C8 S8 N16 O16\n1.0\n13.790182 0.000000 0.000000\n0.000000 7.074354 0.000000\n0.000000 3.371554 11.176972\nCd Re H C S N O\n2 4 32 8 8 16 16\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.477688 0.419495 0.188503 Re\n0.977688 0.580505 0.311497 Re\n0.522312 0.580505 0.811497 Re\n0.022312 0.419495 0.688503 Re\n0.321006 0.240738 0.383159 H\n0.821006 0.759262 0.116841 H\n0.678994 0.759262 0.616841 H\n0.178994 0.240738 0.883159 H\n0.195159 0.251941 0.355305 H\n0.695159 0.748059 0.144695 H\n0.804841 0.748059 0.644695 H\n0.304841 0.251941 0.855305 H\n0.088676 0.091902 0.501370 H\n0.588676 0.908098 0.998630 H\n0.911324 0.908098 0.498630 H\n0.411324 0.091902 0.001370 H\n0.130375 0.953448 0.642456 H\n0.630375 0.046552 0.857544 H\n0.869625 0.046552 0.357544 H\n0.369625 0.953448 0.142456 H\n0.419557 0.489294 0.576234 H\n0.919557 0.510706 0.923766 H\n0.580443 0.510706 0.423766 H\n0.080443 0.489294 0.076234 H\n0.293960 0.455677 0.596494 H\n0.793960 0.544323 0.903506 H\n0.706040 0.544323 0.403506 H\n0.206040 0.455677 0.096494 H\n0.187425 0.639050 0.456924 H\n0.687425 0.360950 0.043076 H\n0.812575 0.360950 0.543076 H\n0.312575 0.639050 0.956924 H\n0.230993 0.814897 0.328119 H\n0.730993 0.185103 0.171881 H\n0.769007 0.185103 0.671881 H\n0.269007 0.814897 0.828119 H\n0.236683 0.084195 0.522610 C\n0.736683 0.915805 0.977390 C\n0.763317 0.915805 0.477390 C\n0.263317 0.084195 0.022610 C\n0.335399 0.668335 0.444792 C\n0.835399 0.331665 0.055208 C\n0.664601 0.331665 0.555208 C\n0.164601 0.668335 0.944792 C\n0.329650 0.997133 0.621932 S\n0.829650 0.002867 0.878068 S\n0.670350 0.002867 0.378068 S\n0.170350 0.997133 0.121932 S\n0.431568 0.791408 0.359808 S\n0.931568 0.208592 0.140192 S\n0.568432 0.208592 0.640192 S\n0.068432 0.791408 0.859808 S\n0.252195 0.199796 0.411136 N\n0.752195 0.800204 0.088864 N\n0.747805 0.800204 0.588864 N\n0.247805 0.199796 0.911136 N\n0.144980 0.038035 0.557581 N\n0.644980 0.961965 0.942419 N\n0.855020 0.961965 0.442419 N\n0.355020 0.038035 0.057581 N\n0.350822 0.527527 0.547008 N\n0.850822 0.472473 0.952992 N\n0.649178 0.472473 0.452992 N\n0.149178 0.527527 0.047008 N\n0.244516 0.709749 0.406880 N\n0.744516 0.290251 0.093120 N\n0.755484 0.290251 0.593120 N\n0.255484 0.709749 0.906880 N\n0.464314 0.303846 0.344020 O\n0.964314 0.696154 0.155980 O\n0.535686 0.696154 0.655980 O\n0.035686 0.303846 0.844020 O\n0.556073 0.622794 0.162418 O\n0.056073 0.377206 0.337582 O\n0.443927 0.377206 0.837582 O\n0.943927 0.622794 0.662418 O\n0.528052 0.251496 0.121434 O\n0.028052 0.748504 0.378566 O\n0.471948 0.748504 0.878566 O\n0.971948 0.251496 0.621434 O\n0.362280 0.489001 0.127577 O\n0.862280 0.510999 0.372423 O\n0.637720 0.510999 0.872423 O\n0.137720 0.489001 0.627577 O\n",
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"formula_full": "Cd2 Re4 H32 C8 S8 N16 O16",
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"spacegroup": 14
},
{
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},
{
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],
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},
{
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