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{
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{
"id": "jvasp-47882",
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"structure_string": "Li3 Co2 Si2 O8\n1.0\n4.977475 -0.013432 -0.015946\n0.042676 5.279867 0.011648\n0.028592 0.044279 6.350767\nLi Co Si O\n3 2 2 8\ndirect\n0.497515 0.174208 0.996133 Li\n0.996569 0.823863 0.499610 Li\n0.001835 0.340355 0.246060 Li\n0.990733 0.828436 0.982866 Co\n0.499762 0.167394 0.497545 Co\n0.991175 0.324590 0.747268 Si\n0.495367 0.678052 0.245695 Si\n0.104904 0.182515 0.965900 O\n0.664939 0.279295 0.744657 O\n0.067841 0.625570 0.748365 O\n0.111002 0.190122 0.529507 O\n0.605298 0.828244 0.454181 O\n0.598644 0.378152 0.254007 O\n0.161429 0.686662 0.237484 O\n0.614922 0.826442 0.037871 O\n",
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"formula_full": "Li3 Co2 Si2 O8",
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{
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"structure_string": "Cu1 H6 N4 O4\n1.0\n4.359304 -0.045230 1.075831\n0.741699 5.364561 1.069456\n0.063508 -0.028976 5.975277\nCu H N O\n1 6 4 4\ndirect\n0.000000 0.000000 0.000000 Cu\n0.878161 0.222419 0.610758 H\n0.121839 0.777580 0.389243 H\n0.885334 0.435893 0.770923 H\n0.114666 0.564106 0.229079 H\n0.784903 0.707389 0.373591 H\n0.215097 0.292610 0.626410 H\n0.610117 0.191084 0.186282 N\n0.389881 0.808915 0.813720 N\n0.005620 0.732618 0.277237 N\n0.994380 0.267381 0.722764 N\n0.630756 0.745506 0.892184 O\n0.369243 0.254493 0.107817 O\n0.616684 0.254501 0.375774 O\n0.383315 0.745498 0.624228 O\n",
"nsites": 15,
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],
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"volume": 139.67916806994052,
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"formula_full": "Cu1 H6 N4 O4",
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"formula_anonymous": "AB4C4D6",
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{
"id": "jvasp-49855",
"created_at": "2022-09-04T14:36:45.642324Z",
"updated_at": "2022-09-04T14:36:45.642337Z",
"structure_string": "Li8 Bi1 O6\n1.0\n5.602616 -0.000000 0.000000\n-2.801309 1.617336 5.371010\n2.801309 -4.852007 0.000000\nLi Bi O\n8 1 6\ndirect\n0.098620 0.367124 0.494307 Li\n0.505694 0.632876 0.225801 Li\n0.225802 0.632876 0.901379 Li\n0.358471 0.075413 0.358471 Li\n0.641530 0.924587 0.641529 Li\n0.774199 0.367124 0.098620 Li\n0.494307 0.367124 0.774199 Li\n0.901380 0.632876 0.505693 Li\n0.000000 0.000000 0.000000 Bi\n0.244590 0.739338 0.600876 O\n0.399124 0.260662 0.106127 O\n0.106127 0.260662 0.755411 O\n0.893874 0.739338 0.244589 O\n0.600877 0.739338 0.893873 O\n0.755411 0.260662 0.399124 O\n",
"nsites": 15,
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],
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"density": 4.10007604855645,
"density_atomic": 0.10273608742370824,
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"formula_full": "Li8 Bi1 O6",
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"spacegroup": 148
},
{
"id": "jvasp-53544",
"created_at": "2022-09-04T14:36:49.787685Z",
"updated_at": "2022-09-04T14:36:49.787697Z",
"structure_string": "Cr4 Cu3 Te8\n1.0\n6.929265 -0.026511 4.031363\n2.284759 6.541811 4.031363\n-0.000000 -0.000000 8.062725\nCr Cu Te\n4 3 8\ndirect\n0.489847 0.000085 0.505033 Cr\n0.494314 0.494315 0.995796 Cr\n0.494314 0.494315 0.515574 Cr\n0.000085 0.489847 0.505033 Cr\n0.126479 0.126479 0.123521 Cu\n0.897570 0.897571 0.352429 Cu\n0.871765 0.871766 0.878233 Cu\n0.254351 0.254351 0.261908 Te\n0.281594 0.722285 0.248060 Te\n0.254351 0.254351 0.729390 Te\n0.722284 0.281594 0.248060 Te\n0.267275 0.740288 0.746218 Te\n0.740288 0.267275 0.746218 Te\n0.738838 0.738839 0.272084 Te\n0.738838 0.738839 0.750238 Te\n",
"nsites": 15,
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"elements": [
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],
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"volume": 365.97122590138986,
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"formula_full": "Cr4 Cu3 Te8",
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{
"id": "jvasp-12729",
"created_at": "2022-09-04T14:37:04.380712Z",
"updated_at": "2022-09-04T14:37:04.380726Z",
"structure_string": "P12 Ru3\n1.0\n4.771449 -0.003701 -0.001346\n-1.316939 7.103738 0.006350\n-0.050181 -2.796897 7.080843\nP Ru\n12 3\ndirect\n0.599157 0.368311 0.900193 P\n0.400842 0.631688 0.099806 P\n0.177603 0.162118 0.785002 P\n0.822397 0.837881 0.214997 P\n0.272895 0.426653 0.450758 P\n0.727105 0.573346 0.549241 P\n0.660265 0.085858 0.437795 P\n0.339735 0.914142 0.562204 P\n0.205312 0.704085 0.876006 P\n0.794688 0.295914 0.123992 P\n0.390916 0.168392 0.231176 P\n0.609084 0.831607 0.768823 P\n0.000000 0.000000 0.000000 Ru\n0.941818 0.373753 0.671127 Ru\n0.058182 0.626247 0.328872 Ru\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.668551632253082,
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"volume": 240.0508424771942,
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{
"id": "jvasp-104123",
"created_at": "2022-09-04T14:36:56.872411Z",
"updated_at": "2022-09-04T14:36:56.872431Z",
"structure_string": "H4 C8 S2 O1\n1.0\n3.871399 0.010322 -0.081470\n-1.972212 6.484311 -1.031145\n0.113709 -0.041216 7.321869\nH C S O\n4 8 2 1\ndirect\n0.889612 0.239068 0.261910 H\n0.151380 0.759415 0.838670 H\n0.232177 0.874057 0.533074 H\n0.854968 0.124343 0.567642 H\n0.146024 0.710271 0.541396 C\n0.100722 0.646427 0.712063 C\n0.082967 0.563633 0.377689 C\n0.017941 0.434751 0.723073 C\n0.952648 0.352011 0.388569 C\n0.933513 0.288138 0.559315 C\n0.057187 0.372877 0.902337 C\n0.184203 0.625425 0.198817 C\n0.516665 0.823337 0.168394 S\n0.190846 0.174729 0.934020 S\n0.962526 0.499289 0.050116 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "C-H-O-S",
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"density_atomic": 0.0815925853695157,
"volume": 183.84023415936812,
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"formula_full": "H4 C8 S2 O1",
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"formula_anonymous": "AB2C4D8",
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},
{
"id": "jvasp-60687",
"created_at": "2022-09-04T14:37:03.959580Z",
"updated_at": "2022-09-04T14:37:03.959607Z",
"structure_string": "Ba1 Sb2 F12\n1.0\n4.833144 -0.977672 -0.827215\n-3.228962 5.703053 0.933293\n-1.774831 -0.588327 9.179899\nBa Sb F\n1 2 12\ndirect\n0.276616 0.087368 0.865214 Ba\n0.088268 0.489691 0.584407 Sb\n0.464792 0.684978 0.145996 Sb\n0.368362 0.916936 0.161199 F\n0.507735 0.628371 0.772692 F\n0.045452 0.546453 0.957670 F\n0.116680 0.400269 0.245785 F\n0.531239 0.463510 0.081440 F\n0.184687 0.257705 0.569236 F\n0.890270 0.847514 0.315785 F\n0.021859 0.711204 0.648941 F\n0.662646 0.327015 0.414669 F\n-0.207056 0.215213 0.717170 F\n0.436186 0.774249 0.484500 F\n0.760258 0.959518 0.013290 F\n",
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"volume": 218.38081734807963,
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"formula_full": "Ba1 Sb2 F12",
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"spacegroup": 2
},
{
"id": "jvasp-50215",
"created_at": "2022-09-04T14:36:56.900578Z",
"updated_at": "2022-09-04T14:36:56.900606Z",
"structure_string": "Ba6 Hf1 O8\n1.0\n0.000000 5.420750 5.420750\n5.420750 0.000000 5.420750\n5.420750 5.420750 -0.000000\nBa Hf O\n6 1 8\ndirect\n0.500000 0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Hf\n0.801277 0.198723 0.198723 O\n0.250000 0.250000 0.250000 O\n0.198723 0.801277 0.198723 O\n0.198723 0.198723 0.801277 O\n0.801277 0.801277 0.198723 O\n0.801277 0.198723 0.801277 O\n0.750000 0.750000 0.750000 O\n0.198723 0.801277 0.801277 O\n",
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],
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"density": 5.892386812188399,
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"volume": 318.57238809334376,
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"formula_full": "Ba6 Hf1 O8",
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"formula_anonymous": "AB6C8",
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{
"id": "jvasp-51385",
"created_at": "2022-09-04T14:37:04.746984Z",
"updated_at": "2022-09-04T14:37:04.746996Z",
"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
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{
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"created_at": "2022-09-04T14:37:03.872282Z",
"updated_at": "2022-09-04T14:37:03.872306Z",
"structure_string": "Li8 Zr1 O6\n1.0\n2.735951 1.579602 5.161552\n-2.735951 1.579602 5.161552\n-0.000000 -3.159204 5.161552\nLi Zr O\n8 1 6\ndirect\n0.103995 0.766616 0.495159 Li\n0.504841 0.896005 0.233384 Li\n0.233384 0.504841 0.896004 Li\n0.344803 0.344803 0.344803 Li\n0.655197 0.655197 0.655196 Li\n0.766615 0.495159 0.103995 Li\n0.495159 0.103995 0.766615 Li\n0.896005 0.233384 0.504841 Li\n0.000000 0.000000 0.000000 Zr\n0.236348 0.907541 0.610642 O\n0.389357 0.763652 0.092459 O\n0.092459 0.389358 0.763651 O\n0.907541 0.610642 0.236348 O\n0.610642 0.236348 0.907540 O\n0.763652 0.092459 0.389357 O\n",
"nsites": 15,
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{
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"created_at": "2022-09-04T14:37:04.189837Z",
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"structure_string": "Li6 Cu1 F8\n1.0\n5.793159 -0.000000 0.000000\n-2.896579 5.017023 -0.000000\n2.896579 -1.672341 4.730094\nLi Cu F\n6 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 -0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.500000 -0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.250000 0.750000 0.250000 F\n0.244811 0.244811 0.244811 F\n0.244811 0.755189 0.755188 F\n0.244811 0.244811 0.755188 F\n0.755189 0.755189 0.244811 F\n0.755189 0.244811 0.244811 F\n0.755189 0.755189 0.755188 F\n0.750000 0.250000 0.749999 F\n",
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{
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"created_at": "2022-09-04T14:36:45.474392Z",
"updated_at": "2022-09-04T14:36:45.474417Z",
"structure_string": "H6 C7 S1 O1\n1.0\n4.662161 0.077501 -1.133328\n-0.860833 4.469543 -0.612518\n0.083621 0.087672 7.075249\nH C S O\n6 7 1 1\ndirect\n0.038255 0.387746 0.975916 H\n0.670528 0.247534 0.317040 H\n0.927092 0.900885 0.716870 H\n0.748937 0.859340 0.040965 H\n0.286154 0.136003 0.037101 H\n0.840893 0.626470 0.362803 H\n0.653064 0.709486 0.902340 C\n0.753304 0.730609 0.728871 C\n0.430165 0.474801 0.878039 C\n0.608876 0.513200 0.573964 C\n0.269998 0.370511 0.024333 C\n0.642705 0.476093 0.367751 C\n0.389541 0.562851 0.224298 C\n0.345768 0.281004 0.641582 S\n0.288898 0.786913 0.267815 O\n",
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]
}