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{
"id": "jvasp-30046",
"created_at": "2022-09-04T14:38:04.615439Z",
"updated_at": "2022-09-04T14:38:04.615459Z",
"structure_string": "Bi2 F6\n1.0\n4.101011 -0.000000 -0.000000\n-2.050506 3.551580 -0.000000\n-0.000000 0.000000 7.196056\nBi F\n2 6\ndirect\n0.666666 0.333333 0.750000 Bi\n0.333332 0.666667 0.250000 Bi\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n0.333332 0.666667 0.578667 F\n0.333332 0.666667 0.921334 F\n0.666666 0.333333 0.078667 F\n0.666666 0.333333 0.421334 F\n",
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{
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"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",
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{
"id": "jvasp-12465",
"created_at": "2022-09-04T14:37:28.411370Z",
"updated_at": "2022-09-04T14:37:28.411397Z",
"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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"elements": [
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"density_atomic": 0.03825756032497994,
"volume": 418.2179904857378,
"volume_molar": 15.741047544184088,
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{
"id": "jvasp-123788",
"created_at": "2022-09-04T14:38:55.064760Z",
"updated_at": "2022-09-04T14:38:55.064775Z",
"structure_string": "Bi5 C1\n1.0\n2.016969 -3.493499 -0.000000\n2.016969 3.493499 0.000000\n-0.000000 0.000000 12.489045\nBi C\n5 1\ndirect\n0.666667 0.333334 0.151372 Bi\n0.666667 0.333334 0.544674 Bi\n0.333334 0.666667 0.374354 Bi\n0.333334 0.666667 0.928587 Bi\n0.000000 0.000000 0.769219 Bi\n0.000000 0.000000 0.231795 C\n",
"nsites": 6,
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"elements": [
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"density": 9.971698553593916,
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"volume": 176.00259563634194,
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"spacegroup": 156
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{
"id": "jvasp-123787",
"created_at": "2022-09-04T14:38:55.509115Z",
"updated_at": "2022-09-04T14:38:55.509134Z",
"structure_string": "Bi5 Br1\n1.0\n2.154174 -3.731146 0.000000\n2.154174 3.731146 -0.000000\n0.000000 0.000000 12.902652\nBi Br\n5 1\ndirect\n0.666666 0.333332 0.073437 Bi\n0.666666 0.333332 0.575857 Bi\n0.333332 0.666666 0.426563 Bi\n0.333332 0.666666 0.924143 Bi\n0.000000 0.000000 0.749986 Bi\n0.000000 0.000000 0.250015 Br\n",
"nsites": 6,
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"density": 9.005228122775225,
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"volume": 207.41110384780202,
"volume_molar": 20.817647709307362,
"formula_full": "Bi5 Br1",
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"spacegroup": 164
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{
"id": "jvasp-29558",
"created_at": "2022-09-04T14:37:14.933125Z",
"updated_at": "2022-09-04T14:37:14.933136Z",
"structure_string": "Bi2 Br6\n1.0\n6.733002 0.026169 -1.195521\n-1.920486 5.906808 -3.577068\n0.010314 -0.002874 7.167562\nBi Br\n2 6\ndirect\n-0.000000 0.833607 0.166393 Bi\n-0.000000 0.166394 0.833607 Bi\n0.257547 0.921664 0.584639 Br\n0.742452 0.415361 0.078336 Br\n0.257547 0.584640 0.921664 Br\n0.742452 0.078337 0.415361 Br\n0.263516 0.245860 0.245860 Br\n0.736483 0.754141 0.754140 Br\n",
"nsites": 8,
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"elements": [
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"density": 5.2209832009836,
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"volume": 285.4141568377953,
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"formula_full": "Bi2 Br6",
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"energy_above_hull": 0.0,
"spacegroup": 12
},
{
"id": "jvasp-32759",
"created_at": "2022-09-04T14:37:30.581750Z",
"updated_at": "2022-09-04T14:37:30.581766Z",
"structure_string": "Bi8 Br8\n1.0\n4.260515 0.000012 0.482609\n2.106291 6.754354 0.453266\n-0.067624 0.079003 19.638013\nBi Br\n8 8\ndirect\n0.831462 0.340808 0.996260 Bi\n0.168538 0.659191 0.003740 Bi\n0.827814 0.839772 0.504600 Bi\n0.794873 0.257677 0.152607 Bi\n0.205128 0.742321 0.847393 Bi\n0.172186 0.160227 0.495400 Bi\n0.930107 0.791982 0.347777 Bi\n0.069893 0.208017 0.652223 Bi\n0.862545 0.460959 0.813918 Br\n0.561626 0.501642 0.375067 Br\n0.548033 0.021031 0.882864 Br\n0.451968 0.978968 0.117136 Br\n0.438374 0.498357 0.624933 Br\n0.304656 0.077781 0.312897 Br\n0.695344 0.922218 0.687104 Br\n0.137455 0.539039 0.186082 Br\n",
"nsites": 16,
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"elements": [
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"density": 6.789006715500562,
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"volume": 565.2713005406794,
"volume_molar": 21.27589587152647,
"formula_full": "Bi8 Br8",
"formula_reduced": "BiBr",
"formula_anonymous": "AB",
"energy_above_hull": 0.0457414333333332,
"spacegroup": 12
},
{
"id": "jvasp-12048",
"created_at": "2022-09-04T14:37:56.728059Z",
"updated_at": "2022-09-04T14:37:56.728075Z",
"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",
"nsites": 16,
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"elements": [
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"volume": 571.0256789760302,
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"formula_full": "Bi4 Br12",
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"spacegroup": 12
},
{
"id": "jvasp-29748",
"created_at": "2022-09-04T14:37:06.445103Z",
"updated_at": "2022-09-04T14:37:06.445128Z",
"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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"volume": 506.1401745419689,
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"formula_full": "Bi4 Br12",
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"spacegroup": 14
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{
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"created_at": "2022-09-04T14:36:13.455660Z",
"updated_at": "2022-09-04T14:36:13.455681Z",
"structure_string": "Bi1 B6\n1.0\n4.222853 0.000000 0.000000\n0.000000 4.222853 0.000000\n-0.000000 -0.000000 4.222853\nBi B\n1 6\ndirect\n0.000000 0.000000 0.000000 Bi\n0.201766 0.500000 0.500000 B\n0.500000 0.500000 0.798233 B\n0.500000 0.500000 0.201766 B\n0.500000 0.201766 0.500000 B\n0.500000 0.798233 0.500000 B\n0.798233 0.500000 0.500000 B\n",
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"spacegroup": 221
},
{
"id": "jvasp-36109",
"created_at": "2022-09-04T14:37:32.866282Z",
"updated_at": "2022-09-04T14:37:32.866318Z",
"structure_string": "Bi1 B1\n1.0\n2.775078 2.775078 -0.000000\n2.775078 0.000000 -2.775078\n0.000000 2.775078 -2.775078\nBi B\n1 1\ndirect\n0.750000 0.750000 0.750000 Bi\n0.000000 0.000000 0.000000 B\n",
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{
"id": "jvasp-101068",
"created_at": "2022-09-04T14:37:02.423614Z",
"updated_at": "2022-09-04T14:37:02.423637Z",
"structure_string": "Bi8 Au2\n1.0\n6.777281 -0.000000 3.912865\n2.259094 6.389682 3.912865\n-0.000000 -0.000000 7.825730\nBi Au\n8 2\ndirect\n0.398151 0.398151 0.398152 Bi\n0.398151 0.398151 0.805548 Bi\n0.398151 0.805548 0.398152 Bi\n0.851848 0.851849 0.444454 Bi\n0.851848 0.851849 0.851850 Bi\n0.805547 0.398151 0.398152 Bi\n0.851849 0.444453 0.851850 Bi\n0.444451 0.851849 0.851850 Bi\n0.000000 0.000000 0.000000 Au\n0.250000 0.250000 0.250000 Au\n",
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}