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{
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{
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"structure_string": "P4 H4 S4 F8\n1.0\n9.129453 0.000000 -1.360184\n0.000000 4.267529 0.000000\n0.004990 0.000000 8.306532\nP H S F\n4 4 4 8\ndirect\n0.273574 0.029639 0.581958 P\n0.726426 0.529639 0.918042 P\n0.726426 0.970361 0.418042 P\n0.273574 0.470361 0.081958 P\n0.238332 0.804518 0.459185 H\n0.761668 0.304518 0.040815 H\n0.761668 0.195482 0.540815 H\n0.238332 0.695482 0.959185 H\n0.123096 0.248083 0.166472 S\n0.876903 0.748084 0.333528 S\n0.876903 0.751917 0.833528 S\n0.123096 0.251917 0.666472 S\n0.389014 0.239406 0.508168 F\n0.610986 0.739407 0.991832 F\n0.610986 0.760594 0.491833 F\n0.389014 0.260594 0.008168 F\n0.383913 0.842082 0.710712 F\n0.616087 0.342082 0.789288 F\n0.616087 0.157918 0.289288 F\n0.383913 0.657918 0.210712 F\n",
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{
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"structure_string": "K8 Li12 Fe4 O16\n1.0\n5.485862 0.000000 -0.828053\n0.000000 8.740557 0.000000\n-0.002628 0.000000 10.359542\nK Li Fe O\n8 12 4 16\ndirect\n0.843213 0.992764 0.138484 K\n0.156786 0.007237 0.861516 K\n0.343213 0.507237 0.638484 K\n0.611867 0.773903 0.891995 K\n0.888132 0.273903 0.608005 K\n0.388132 0.226097 0.108005 K\n0.111868 0.726097 0.391995 K\n0.656786 0.492763 0.361516 K\n0.421343 0.261969 0.800211 Li\n0.801415 0.006205 0.429488 Li\n0.921343 0.238031 0.300211 Li\n0.605887 0.032143 0.702480 Li\n0.894112 0.532144 0.797520 Li\n0.394112 0.967857 0.297520 Li\n0.105888 0.467857 0.202480 Li\n0.301415 0.493795 0.929488 Li\n0.198584 0.993795 0.570512 Li\n0.698584 0.506206 0.070512 Li\n0.578656 0.738031 0.199789 Li\n0.078656 0.761969 0.699789 Li\n0.662667 0.786818 0.562923 Fe\n0.837332 0.286818 0.937077 Fe\n0.337332 0.213182 0.437077 Fe\n0.162667 0.713183 0.062923 Fe\n0.163647 0.395469 0.384557 O\n0.113848 0.324764 0.854785 O\n0.386151 0.824764 0.645215 O\n0.886151 0.675237 0.145215 O\n0.613848 0.175236 0.354785 O\n0.386661 0.189702 0.621505 O\n0.113338 0.689702 0.878494 O\n0.613338 0.810299 0.378495 O\n0.663647 0.104531 0.884557 O\n0.836352 0.604531 0.615443 O\n0.619448 0.451443 0.877511 O\n0.880551 0.951444 0.622489 O\n0.380551 0.548557 0.122489 O\n0.119449 0.048557 0.377511 O\n0.336352 0.895469 0.115443 O\n0.886661 0.310299 0.121506 O\n",
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{
"id": "jvasp-85302",
"created_at": "2022-09-04T14:35:58.033138Z",
"updated_at": "2022-09-04T14:35:58.033150Z",
"structure_string": "K4 Sn2 Br12\n1.0\n7.548836 0.000000 0.000000\n0.000000 7.373200 -0.047778\n0.000000 -0.035262 10.489974\nK Sn Br\n4 2 12\ndirect\n0.437386 0.981725 0.251921 K\n0.062614 0.481725 0.751921 K\n0.937386 0.518275 0.248078 K\n0.562615 0.018275 0.748078 K\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.701640 0.790292 0.462215 Br\n-0.002718 0.928927 0.752324 Br\n0.201640 0.709708 0.037785 Br\n0.298360 0.209708 0.537785 Br\n0.497282 0.571074 0.747675 Br\n0.002718 0.071074 0.247675 Br\n0.289533 0.199682 0.968984 Br\n0.710468 0.800319 0.031015 Br\n0.210467 0.699681 0.468984 Br\n0.502718 0.428927 0.252324 Br\n0.789533 0.300319 0.531015 Br\n0.798360 0.290292 0.962215 Br\n",
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{
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"structure_string": "K4 Lu4 P8 O28\n1.0\n7.459404 0.023836 0.000000\n-2.397373 8.182151 0.000000\n0.000000 0.000000 10.721497\nK Lu P O\n4 4 8 28\ndirect\n0.175700 0.557294 0.182769 K\n0.824300 0.442706 0.817232 K\n0.175700 0.057294 0.317232 K\n0.824301 0.942706 0.682769 K\n0.769295 0.244440 0.404373 Lu\n0.230705 0.755561 0.595627 Lu\n0.230705 0.255561 0.904373 Lu\n0.769295 0.744440 0.095627 Lu\n0.452803 0.690300 0.853216 P\n0.452802 0.190300 0.646784 P\n0.547198 0.809700 0.353216 P\n0.547197 0.309701 0.146784 P\n0.861630 0.181785 0.098719 P\n0.138370 0.818215 0.901281 P\n0.861630 0.681785 0.401281 P\n0.138370 0.318215 0.598719 P\n0.924673 0.756009 0.272611 O\n0.648695 0.230537 0.590988 O\n0.333871 0.018745 0.615423 O\n0.666129 0.481255 0.115423 O\n0.646947 0.685473 0.423077 O\n0.139420 0.495333 0.591484 O\n0.353053 0.314528 0.576924 O\n0.463174 0.733367 0.714401 O\n0.646947 0.185473 0.076924 O\n0.075327 0.243992 0.727390 O\n0.924673 0.256009 0.227390 O\n0.648695 0.730537 0.909013 O\n0.860580 0.504668 0.408516 O\n0.976659 0.286008 0.994427 O\n0.351305 0.269463 0.090988 O\n0.666129 0.981255 0.384577 O\n0.023341 0.713992 0.005573 O\n0.139420 0.995333 0.908516 O\n0.536826 0.266633 0.285599 O\n0.023341 0.213992 0.494427 O\n0.075327 0.743992 0.772611 O\n0.351305 0.769463 0.409013 O\n0.353053 0.814528 0.923077 O\n0.976659 0.786008 0.505573 O\n0.333871 0.518745 0.884578 O\n0.860580 0.004668 0.091484 O\n0.463174 0.233367 0.785599 O\n0.536826 0.766633 0.214401 O\n",
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{
"id": "jvasp-97370",
"created_at": "2022-09-04T14:36:00.528500Z",
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"structure_string": "Li4 Ga4 Br16\n1.0\n6.754035 0.000000 0.000000\n0.000000 7.420347 -0.384536\n0.000000 0.036059 13.569679\nLi Ga Br\n4 4 16\ndirect\n0.510030 0.147892 0.872879 Li\n0.489971 0.852109 0.127121 Li\n0.010030 0.852109 0.627121 Li\n0.989971 0.147892 0.372879 Li\n0.678104 0.299767 0.099826 Ga\n0.821897 0.299767 0.599826 Ga\n0.178103 0.700234 0.400174 Ga\n0.321897 0.700234 0.900174 Ga\n0.671083 0.312946 0.443705 Br\n0.828918 0.312946 0.943705 Br\n0.188272 0.429204 0.303994 Br\n0.688272 0.570796 0.196006 Br\n0.811729 0.570797 0.696006 Br\n0.311728 0.429204 0.803994 Br\n0.328076 0.938276 0.313305 Br\n0.850553 0.811313 0.433263 Br\n0.671925 0.061724 0.686695 Br\n0.649448 0.811314 0.933263 Br\n0.171082 0.687055 0.056295 Br\n0.350553 0.188687 0.066737 Br\n0.149448 0.188687 0.566737 Br\n0.328918 0.687055 0.556295 Br\n0.828076 0.061724 0.186695 Br\n0.171924 0.938276 0.813305 Br\n",
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"structure_string": "Ba12 Sb16 O4\n1.0\n7.066636 -0.007851 0.000000\n-2.079456 12.108545 0.000000\n0.000000 0.000000 12.887271\nBa Sb O\n12 16 4\ndirect\n0.671183 0.479096 0.768359 Ba\n0.752552 0.547086 0.441321 Ba\n0.607606 0.221086 0.551525 Ba\n0.392394 0.778914 0.448475 Ba\n0.107606 0.721087 0.948475 Ba\n0.252552 0.047086 0.058679 Ba\n0.828818 0.020904 0.268360 Ba\n0.747449 0.952915 0.941321 Ba\n0.892394 0.278914 0.051525 Ba\n0.328817 0.520904 0.231640 Ba\n0.247449 0.452915 0.558679 Ba\n0.171182 0.979096 0.731640 Ba\n0.661777 0.939553 0.655581 Sb\n0.535605 0.185064 0.842092 Sb\n0.945560 0.234781 0.766121 Sb\n0.445560 0.734781 0.733878 Sb\n0.086770 0.157393 0.485832 Sb\n0.838223 0.560448 0.155581 Sb\n0.554440 0.265219 0.266121 Sb\n0.464396 0.814937 0.157908 Sb\n0.035604 0.685064 0.657908 Sb\n0.964396 0.314937 0.342092 Sb\n0.161777 0.439552 0.844419 Sb\n0.413230 0.342607 0.985832 Sb\n0.338223 0.060448 0.344419 Sb\n0.913230 0.842608 0.514168 Sb\n0.586770 0.657393 0.014168 Sb\n0.054440 0.765219 0.233878 Sb\n0.588491 0.420534 0.586575 O\n0.911510 0.079466 0.086575 O\n0.088490 0.920534 0.913425 O\n0.411509 0.579466 0.413425 O\n",
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"elements": [
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],
"chemical_system": "Ba-O-Sb",
"density": 5.512607761873187,
"density_atomic": 0.029024664287826858,
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"volume_molar": 20.748356295461882,
"formula_full": "Ba12 Sb16 O4",
"formula_reduced": "Ba3Sb4O",
"formula_anonymous": "AB3C4",
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},
{
"id": "jvasp-97712",
"created_at": "2022-09-04T14:35:59.289940Z",
"updated_at": "2022-09-04T14:35:59.289967Z",
"structure_string": "Rb4 Cd2 P4 Se12\n1.0\n6.742601 -0.081175 0.000000\n-1.224224 7.614625 0.000000\n0.000000 0.000000 12.690306\nRb Cd P Se\n4 2 4 12\ndirect\n0.747660 0.018091 0.814554 Rb\n0.752341 0.481911 0.314554 Rb\n0.252341 0.981911 0.185447 Rb\n0.247660 0.518091 0.685447 Rb\n0.500000 0.500001 0.000000 Cd\n0.000000 0.000000 0.500000 Cd\n0.520007 0.871149 0.458200 P\n0.979994 0.628853 0.958200 P\n0.020007 0.371149 0.041800 P\n0.479993 0.128852 0.541800 P\n0.203428 0.450959 0.184218 Se\n0.688773 0.728130 0.569929 Se\n0.188772 0.228129 0.930072 Se\n0.311228 0.271872 0.430072 Se\n0.793177 0.263960 0.569523 Se\n0.706823 0.236041 0.069523 Se\n0.206824 0.736041 0.430477 Se\n0.293178 0.763960 0.930478 Se\n0.703428 0.950959 0.315782 Se\n0.796573 0.549043 0.815782 Se\n0.296573 0.049042 0.684218 Se\n0.811228 0.771872 0.069928 Se\n",
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],
"chemical_system": "Cd-P-Rb-Se",
"density": 4.182972774180462,
"density_atomic": 0.0338310926263946,
"volume": 650.2893726475706,
"volume_molar": 17.80060971279893,
"formula_full": "Rb4 Cd2 P4 Se12",
"formula_reduced": "Rb2Cd(PSe3)2",
"formula_anonymous": "AB2C2D6",
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{
"id": "jvasp-99115",
"created_at": "2022-09-04T14:35:59.389617Z",
"updated_at": "2022-09-04T14:35:59.389644Z",
"structure_string": "Na8 Si8 O20\n1.0\n4.862275 -0.018960 0.000000\n-0.087308 8.434243 0.000000\n0.000000 0.000000 12.004751\nNa Si O\n8 8 20\ndirect\n0.758679 0.367618 0.998917 Na\n0.231307 0.116892 0.958754 Na\n0.258680 0.867618 0.501083 Na\n0.741319 0.132382 0.498917 Na\n0.731306 0.616892 0.541246 Na\n0.268693 0.383108 0.458754 Na\n0.241319 0.632382 0.001083 Na\n0.768692 0.883108 0.041246 Na\n0.692254 0.045616 0.799689 Si\n0.195726 0.173406 0.676071 Si\n0.804273 0.826594 0.323929 Si\n0.304274 0.326594 0.176071 Si\n0.307744 0.954384 0.200311 Si\n0.807744 0.454384 0.299689 Si\n0.695725 0.673406 0.823929 Si\n0.192255 0.545616 0.700311 Si\n0.638967 0.937054 0.232161 O\n0.863153 0.138779 0.699371 O\n0.138967 0.437054 0.267839 O\n0.765295 0.856944 0.786342 O\n0.363154 0.638779 0.800629 O\n0.234703 0.143056 0.213658 O\n0.248828 0.609477 0.576396 O\n0.751170 0.390523 0.423604 O\n0.251171 0.890523 0.076396 O\n0.738674 0.862126 0.452051 O\n0.861031 0.562946 0.732161 O\n0.265296 0.356944 0.713657 O\n0.748828 0.109477 0.923604 O\n0.361032 0.062946 0.767839 O\n0.261325 0.137874 0.547949 O\n0.761324 0.637874 0.952051 O\n0.238675 0.362126 0.047949 O\n0.136845 0.861220 0.300629 O\n0.734702 0.643056 0.286342 O\n0.636845 0.361220 0.199371 O\n",
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}