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{
"id": "jvasp-60643",
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"structure_string": "Bi4 As4 O16\n1.0\n0.000000 6.824799 0.025099\n7.215868 0.000000 0.000000\n0.000000 -5.007263 -6.715303\nBi As O\n4 4 16\ndirect\n0.195888 0.637814 0.779405 Bi\n0.804113 0.137814 0.720594 Bi\n0.804113 0.362187 0.220594 Bi\n0.195887 0.862187 0.279405 Bi\n0.686813 0.661562 0.799013 As\n0.313188 0.161561 0.700986 As\n0.313187 0.338439 0.200986 As\n0.686813 0.838439 0.299013 As\n0.127408 0.145171 0.108523 O\n0.872593 0.645171 0.391476 O\n0.837703 0.497933 0.762890 O\n0.162297 -0.002067 0.737109 O\n0.162297 0.502068 0.237110 O\n0.837703 0.002067 0.262890 O\n0.638869 0.895681 0.475653 O\n0.384576 0.792500 0.107600 O\n0.361131 0.104319 0.524346 O\n0.638869 0.604320 0.975653 O\n0.127408 0.354829 0.608523 O\n0.615424 0.292500 0.392400 O\n0.615424 0.207500 0.892399 O\n0.384577 0.707500 0.607600 O\n0.361131 0.395681 0.024347 O\n0.872593 0.854829 0.891476 O\n",
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{
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"structure_string": "Bi4 Au4 Br24\n1.0\n7.266249 -0.009382 -0.544875\n-3.839038 9.580459 -2.790226\n-0.006312 -0.099484 14.532175\nBi Au Br\n4 4 24\ndirect\n0.590789 0.921489 0.620164 Bi\n0.409212 0.078512 0.379837 Bi\n0.977141 0.312427 0.869749 Bi\n0.022859 0.687573 0.130252 Bi\n0.299778 0.635096 0.765486 Au\n0.700223 0.364905 0.234515 Au\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.243941 0.895389 0.030530 Br\n0.734286 0.800164 0.025059 Br\n0.265714 0.199836 0.974941 Br\n0.590053 0.184694 0.738838 Br\n0.759700 0.046573 0.482920 Br\n0.993929 0.057903 0.723948 Br\n0.006071 0.942097 0.276053 Br\n0.756060 0.104611 0.969470 Br\n0.240300 0.953428 0.517080 Br\n0.409948 0.815306 0.261163 Br\n0.214415 0.285822 0.489717 Br\n0.654887 0.581828 0.227853 Br\n0.275998 0.627292 0.493156 Br\n0.724002 0.372709 0.506844 Br\n0.727387 0.436857 0.978518 Br\n0.345113 0.418173 0.772148 Br\n0.049503 0.467723 0.218512 Br\n0.950497 0.532278 0.781488 Br\n0.752646 0.154477 0.249506 Br\n0.247355 0.845523 0.750494 Br\n0.350535 0.258176 0.247748 Br\n0.649466 0.741825 0.752252 Br\n0.785586 0.714179 0.510283 Br\n0.272613 0.563144 0.021482 Br\n",
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{
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"structure_string": "Bi4 B12 O24\n1.0\n4.307703 0.000000 0.000000\n0.000000 4.482802 0.000000\n0.000000 0.000000 18.539964\nBi B O\n4 12 24\ndirect\n0.311907 0.158856 0.661448 Bi\n0.811907 0.841143 0.338552 Bi\n0.811907 0.158856 0.838552 Bi\n0.311907 0.841143 0.161448 Bi\n0.381090 0.175307 0.001655 B\n0.881089 0.175307 0.498345 B\n0.831558 0.364704 0.212697 B\n0.355191 0.672001 0.927280 B\n0.831558 0.635296 0.712697 B\n0.881089 0.824693 0.998345 B\n0.331559 0.635296 0.787303 B\n0.855191 0.672001 0.572720 B\n0.331559 0.364704 0.287303 B\n0.381090 0.824693 0.501655 B\n0.355191 0.327998 0.427280 B\n0.855191 0.327998 0.072720 B\n0.012029 0.745187 0.775985 O\n0.524059 0.263028 0.068151 O\n0.929227 0.361719 0.560147 O\n0.024060 0.263028 0.431849 O\n0.512028 0.254812 0.224015 O\n0.929227 0.638281 0.060147 O\n0.337933 0.690509 0.288656 O\n0.964150 0.242613 0.145803 O\n0.837933 0.309490 0.711344 O\n0.012029 0.254812 0.275985 O\n0.024060 0.736972 0.931849 O\n0.464150 0.757386 0.854197 O\n0.026950 0.128087 0.017876 O\n0.464150 0.242613 0.354197 O\n0.524059 0.736972 0.568151 O\n0.429227 0.361719 0.939853 O\n0.837933 0.690509 0.211344 O\n0.526950 0.128087 0.482124 O\n0.337933 0.309490 0.788656 O\n0.526950 0.871912 0.982124 O\n0.429227 0.638281 0.439853 O\n0.026950 0.871912 0.517876 O\n0.512028 0.745187 0.724015 O\n0.964150 0.757386 0.645803 O\n",
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{
"id": "jvasp-97869",
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"structure_string": "Bi4 B12 O24\n1.0\n4.279900 -0.005041 0.000000\n-0.144957 7.278994 0.000000\n0.000000 0.000000 11.760028\nBi B O\n4 12 24\ndirect\n0.828061 0.627531 0.615674 Bi\n0.171938 0.872469 0.115674 Bi\n0.828062 0.127531 0.884326 Bi\n0.171938 0.372469 0.384326 Bi\n0.321333 0.792596 0.837165 B\n0.688726 0.068329 0.375651 B\n0.803256 0.629937 0.906900 B\n0.311273 0.431671 0.875651 B\n0.321333 0.292597 0.662835 B\n0.803257 0.129937 0.593101 B\n0.196743 0.870062 0.406900 B\n0.678666 0.707403 0.337165 B\n0.688726 0.568329 0.124349 B\n0.678667 0.207403 0.162835 B\n0.196743 0.370062 0.093101 B\n0.311273 0.931671 0.624349 B\n0.195339 0.819072 0.528092 O\n0.195339 0.319072 0.971908 O\n0.238114 0.940395 0.918233 O\n0.788286 0.179754 0.279004 O\n0.211714 0.820245 0.720997 O\n0.804660 0.680928 0.028092 O\n0.339738 0.728147 0.338576 O\n0.788285 0.679754 0.220996 O\n0.353631 0.543992 0.116503 O\n0.151194 0.615569 0.873966 O\n0.848805 0.884430 0.373966 O\n0.761885 0.059604 0.081767 O\n0.804661 0.180928 0.471908 O\n0.238114 0.440395 0.581767 O\n0.660261 0.271852 0.661424 O\n0.646368 0.956007 0.616503 O\n0.353631 0.043993 0.383498 O\n0.211714 0.320246 0.779004 O\n0.848805 0.384431 0.126034 O\n0.761885 0.559604 0.418233 O\n0.646369 0.456007 0.883498 O\n0.660261 0.771852 0.838576 O\n0.339738 0.228148 0.161424 O\n0.151195 0.115569 0.626034 O\n",
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{
"id": "jvasp-59147",
"created_at": "2022-09-04T14:38:33.476741Z",
"updated_at": "2022-09-04T14:38:33.476778Z",
"structure_string": "Bi4 B4 O12\n1.0\n0.000000 6.616110 0.044939\n5.082591 0.000000 0.000000\n0.000000 -2.883717 -7.897687\nBi B O\n4 4 12\ndirect\n0.740427 0.745039 0.622440 Bi\n0.259573 0.245039 0.877560 Bi\n0.259573 0.254961 0.377560 Bi\n0.740427 0.754961 0.122440 Bi\n0.215392 0.756271 0.612669 B\n0.784607 0.256271 0.887331 B\n0.784608 0.243729 0.387331 B\n0.215392 0.743729 0.112669 B\n0.660551 0.370265 0.466189 O\n0.339448 0.870265 0.033812 O\n0.080076 0.615872 0.675061 O\n0.919924 0.115872 0.824939 O\n0.919924 0.384128 0.324939 O\n0.761169 0.973044 0.366089 O\n0.238830 0.026956 0.633911 O\n0.761169 0.526956 0.866090 O\n0.660551 0.129735 0.966189 O\n0.238830 0.473044 0.133911 O\n0.080076 0.884128 0.175061 O\n0.339448 0.629735 0.533812 O\n",
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{
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"structure_string": "Bi4 B4 O14\n1.0\n5.842142 0.042648 -0.043767\n2.081771 6.077719 0.049015\n2.267166 2.100690 7.567451\nBi B O\n4 4 14\ndirect\n0.302910 0.251953 0.876969 Bi\n0.774818 0.545287 0.674774 Bi\n0.225182 0.454713 0.325226 Bi\n0.697090 0.748048 0.123031 Bi\n0.257506 0.755950 0.891001 B\n0.876670 0.998898 0.710616 B\n0.123329 0.001103 0.289384 B\n0.742494 0.244051 0.108999 B\n0.616880 0.372716 0.245615 O\n0.152014 0.132565 0.380143 O\n0.294045 0.783363 0.309501 O\n0.968815 0.068048 0.168892 O\n0.828642 0.622803 0.391107 O\n0.171358 0.377197 0.608893 O\n0.383120 0.627285 0.754385 O\n0.705955 0.216638 0.690499 O\n0.847986 0.867435 0.619857 O\n0.158713 0.582125 0.053503 O\n0.841287 0.417875 0.946497 O\n0.419493 0.859603 0.922844 O\n0.031185 0.931953 0.831108 O\n0.580507 0.140398 0.077156 O\n",
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{
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"created_at": "2022-09-04T14:37:56.728059Z",
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"structure_string": "Bi4 Br12\n1.0\n7.164619 0.000000 -0.197611\n0.000000 12.416967 0.000000\n-2.188132 0.000000 6.479051\nBi Br\n4 12\ndirect\n0.500341 0.333647 0.000276 Bi\n-0.000341 0.833647 -0.000276 Bi\n0.000341 0.166353 0.000276 Bi\n0.499659 0.666354 -0.000276 Bi\n0.247590 0.168439 0.742949 Br\n0.254405 0.499822 0.736420 Br\n0.253406 0.331328 0.257909 Br\n0.246594 0.831328 0.742091 Br\n0.245595 -0.000178 0.263580 Br\n0.747590 0.331561 0.742949 Br\n0.252410 0.668439 0.257051 Br\n0.754405 0.000178 0.736420 Br\n0.753406 0.168672 0.257909 Br\n0.746594 0.668672 0.742092 Br\n0.745595 0.500178 0.263580 Br\n0.752410 0.831561 0.257051 Br\n",
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{
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"created_at": "2022-09-04T14:37:06.445103Z",
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"structure_string": "Bi4 Br12\n1.0\n6.763950 0.123816 0.000000\n-2.686117 7.598949 0.000000\n0.000000 0.000000 9.783985\nBi Br\n4 12\ndirect\n0.011738 0.139644 0.793829 Bi\n0.988262 0.360356 0.293829 Bi\n0.988262 0.860356 0.206171 Bi\n0.011737 0.639644 0.706171 Bi\n0.331191 0.958155 0.759667 Br\n0.668809 0.541845 0.259667 Br\n0.668809 0.041845 0.240332 Br\n0.774760 0.832096 0.586337 Br\n0.774760 0.332096 0.913662 Br\n0.331191 0.458155 0.740332 Br\n0.225240 0.167905 0.413663 Br\n0.216360 0.193418 0.056296 Br\n0.783640 0.306582 0.556296 Br\n0.216360 0.693419 0.443703 Br\n0.225240 0.667905 0.086337 Br\n0.783640 0.806582 0.943703 Br\n",
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{
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"structure_string": "Bi4 C4 O12\n1.0\n5.099046 0.022111 0.007441\n-0.027258 6.382827 -2.024655\n-0.007450 -1.181940 8.736648\nBi C O\n4 4 12\ndirect\n0.749971 0.742146 0.164399 Bi\n0.249973 0.742169 0.664412 Bi\n0.750027 0.257831 0.335589 Bi\n0.250029 0.257854 0.835602 Bi\n0.749997 0.753034 0.834021 C\n0.249994 0.752989 0.334011 C\n0.750006 0.247012 0.665990 C\n0.250004 0.246967 0.165980 C\n0.250000 0.248451 0.313402 O\n0.749997 0.248513 0.813417 O\n0.529929 0.248282 0.592884 O\n0.970087 0.248270 0.592880 O\n0.029913 0.751731 0.407121 O\n0.970077 0.751752 0.907123 O\n0.250003 0.751488 0.186584 O\n0.750001 0.751549 0.686599 O\n0.029924 0.248248 0.092878 O\n0.529915 0.751764 0.907130 O\n0.470071 0.751718 0.407116 O\n0.470085 0.248236 0.092871 O\n",
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{
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"created_at": "2022-09-04T14:37:28.411370Z",
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"structure_string": "Bi4 Cl12\n1.0\n6.301279 0.000000 0.000000\n0.000000 7.497354 0.000000\n0.000000 0.000000 8.852501\nBi Cl\n4 12\ndirect\n0.514116 0.577716 0.249383 Bi\n0.485884 0.422284 0.749382 Bi\n-0.014116 0.077716 0.249383 Bi\n0.014116 0.922284 0.749382 Bi\n0.645444 0.323468 0.061626 Cl\n0.354556 0.676532 0.561626 Cl\n0.854556 0.823467 0.061626 Cl\n0.145444 0.176532 0.561626 Cl\n0.632529 0.042164 0.749770 Cl\n0.367471 0.957836 0.249770 Cl\n0.867471 0.542164 0.749770 Cl\n0.132529 0.457836 0.249770 Cl\n0.145401 0.176201 0.937821 Cl\n0.854599 0.823799 0.437821 Cl\n0.354599 0.676200 0.937821 Cl\n0.645401 0.323799 0.437821 Cl\n",
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{
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"structure_string": "Bi4 F12\n1.0\n4.459268 0.000000 0.000000\n0.000000 6.773636 0.000000\n0.000000 0.000000 7.207009\nBi F\n4 12\ndirect\n0.935806 0.630787 0.750000 Bi\n0.435805 0.869214 0.250000 Bi\n0.564195 0.130786 0.750000 Bi\n0.064195 0.369214 0.250000 Bi\n0.394287 0.164507 0.433775 F\n0.894287 0.335494 0.566225 F\n0.105713 0.664507 0.066225 F\n0.605713 0.835494 0.933775 F\n0.574380 0.517121 0.250000 F\n0.074380 0.982880 0.750000 F\n0.925621 0.017121 0.250000 F\n0.425620 0.482880 0.750000 F\n0.394287 0.164507 0.066225 F\n0.894287 0.335494 0.933775 F\n0.105713 0.664507 0.433775 F\n0.605713 0.835494 0.566225 F\n",
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{
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"created_at": "2022-09-04T14:38:08.835692Z",
"updated_at": "2022-09-04T14:38:08.835718Z",
"structure_string": "Bi4 F12\n1.0\n5.740167 0.000000 -0.000000\n0.000000 5.740167 -0.000000\n-0.000000 -0.000000 5.740167\nBi F\n4 12\ndirect\n0.250018 0.749983 0.250018 Bi\n0.250018 0.250018 0.749983 Bi\n0.749983 0.749983 0.749983 Bi\n0.749983 0.250018 0.250018 Bi\n0.749953 0.250047 0.749953 F\n0.000000 0.000000 0.500000 F\n0.250047 0.250047 0.250047 F\n0.250047 0.749953 0.749953 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n0.749953 0.749953 0.250047 F\n0.000000 0.500000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.500000 F\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Bi",
"F"
],
"chemical_system": "Bi-F",
"density": 9.340654727402628,
"density_atomic": 0.08459533212539667,
"volume": 189.1357312278532,
"volume_molar": 7.1187624762478725,
"formula_full": "Bi4 F12",
"formula_reduced": "BiF3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.05291,
"spacegroup": 225
}
]
}