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{
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{
"id": "jvasp-34733",
"created_at": "2022-09-04T14:37:10.729829Z",
"updated_at": "2022-09-04T14:37:10.729865Z",
"structure_string": "Si4 O8\n1.0\n4.592410 -0.000023 1.368214\n2.167217 4.467757 1.117036\n0.028292 0.165200 8.296093\nSi O\n4 8\ndirect\n0.701114 0.061882 0.313697 Si\n0.298886 0.938119 0.686302 Si\n0.923319 0.561864 0.813693 Si\n0.076681 0.438137 0.186307 Si\n0.854595 0.283815 0.320900 O\n0.459297 0.216220 0.179103 O\n0.004309 0.249992 0.749994 O\n0.995690 0.750009 0.250005 O\n0.145405 0.716186 0.679100 O\n0.540703 0.783781 0.820896 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Mg2 Mo2 F10\n1.0\n5.026263 0.091902 -1.927761\n-2.015747 4.942476 -0.704778\n-0.112508 -0.038466 7.649214\nMg Mo F\n2 2 10\ndirect\n0.271838 0.521839 0.749999 Mg\n0.728160 0.478161 0.250000 Mg\n0.000000 0.000000 0.000000 Mo\n0.499999 -0.000001 0.500000 Mo\n0.391194 0.141195 0.250000 F\n0.608804 0.858805 0.749999 F\n0.563670 0.696756 0.355077 F\n0.841677 0.208593 0.144922 F\n0.759181 0.668488 0.049348 F\n0.119139 0.709834 0.450651 F\n0.240818 0.331512 0.950651 F\n0.880859 0.290166 0.549348 F\n0.158321 0.791407 0.855076 F\n0.436329 0.303243 0.644922 F\n",
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"formula_full": "Mg2 Mo2 F10",
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{
"id": "jvasp-33758",
"created_at": "2022-09-04T14:37:11.041988Z",
"updated_at": "2022-09-04T14:37:11.042011Z",
"structure_string": "Mn2 H8 O4 F8\n1.0\n0.000000 5.037447 -0.000000\n-6.481744 2.518723 -0.323716\n-0.769279 -2.518723 6.677202\nMn H O F\n2 8 4 8\ndirect\n0.497636 0.749998 0.749997 Mn\n0.497636 0.250001 0.250002 Mn\n0.108045 0.899475 0.415531 H\n0.640367 0.826223 0.109966 H\n0.354893 0.673785 0.390030 H\n0.403284 0.399472 0.915530 H\n0.887223 0.600528 0.084470 H\n0.638648 0.326214 0.609969 H\n0.356625 0.173777 0.890033 H\n0.591988 0.100525 0.584468 H\n0.515109 0.246371 0.523732 O\n0.480159 0.253625 0.976262 O\n0.237746 0.753628 0.476267 O\n0.757521 0.746374 0.023738 O\n0.908013 0.121198 0.334574 F\n0.457496 0.999146 0.225480 F\n0.694637 0.878801 0.665425 F\n0.300628 0.621188 0.834546 F\n0.537779 0.500858 0.274537 F\n0.764101 0.499141 0.725462 F\n0.087269 0.378811 0.165453 F\n0.231161 0.000853 0.774520 F\n",
"nsites": 22,
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"spacegroup": 15
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{
"id": "jvasp-11299",
"created_at": "2022-09-04T14:37:11.093307Z",
"updated_at": "2022-09-04T14:37:11.093333Z",
"structure_string": "Zn2 Cu2 F8\n1.0\n-4.956186 0.000615 0.152354\n-0.001135 -5.573983 -0.012007\n2.320807 2.775420 4.999144\nZn Cu F\n2 2 8\ndirect\n0.249485 0.201609 0.500844 Zn\n0.749511 0.798723 0.500865 Zn\n0.499505 0.000182 0.000867 Cu\n-0.000516 0.500159 0.000838 Cu\n0.330258 0.251413 0.231174 F\n0.177802 0.002887 0.716243 F\n0.668680 0.748892 0.770520 F\n0.168591 0.521095 0.770418 F\n0.821184 0.997481 0.285492 F\n0.321196 0.787417 0.285442 F\n0.830324 0.479247 0.231231 F\n0.677778 0.212866 0.716237 F\n",
"nsites": 12,
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"elements": [
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"formula_full": "Zn2 Cu2 F8",
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{
"id": "jvasp-12806",
"created_at": "2022-09-04T14:38:11.594008Z",
"updated_at": "2022-09-04T14:38:11.594034Z",
"structure_string": "Na8 B4 O10\n1.0\n5.993600 0.026774 1.744174\n1.389515 6.266186 1.855726\n0.013151 0.023448 6.681230\nNa B O\n8 4 10\ndirect\n0.921906 0.403252 0.330705 Na\n0.078095 0.596748 0.669295 Na\n0.421906 0.330705 0.403252 Na\n0.271338 0.684606 0.032678 Na\n0.228664 0.967322 0.315394 Na\n0.728663 0.315394 0.967322 Na\n0.771337 0.032678 0.684606 Na\n0.578095 0.669295 0.596748 Na\n0.832950 0.928981 0.253765 B\n0.332949 0.253766 0.928981 B\n0.167050 0.071019 0.746235 B\n0.667051 0.746235 0.071019 B\n0.716195 0.685351 0.881519 O\n0.039330 0.257763 0.651866 O\n0.283805 0.314650 0.118481 O\n0.960670 0.742237 0.348133 O\n0.539331 0.651867 0.257763 O\n0.460670 0.348134 0.742237 O\n0.750001 0.927374 0.072626 O\n0.250000 0.072627 0.927373 O\n0.783805 0.118481 0.314649 O\n0.216195 0.881519 0.685351 O\n",
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"density_atomic": 0.08788349227668435,
"volume": 250.3314266430971,
"volume_molar": 6.852414035892478,
"formula_full": "Na8 B4 O10",
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"formula_anonymous": "A2B4C5",
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"spacegroup": 15
},
{
"id": "jvasp-34687",
"created_at": "2022-09-04T14:38:11.849906Z",
"updated_at": "2022-09-04T14:38:11.849926Z",
"structure_string": "Tl4 C2 S6\n1.0\n6.016027 -0.000000 2.321011\n2.677563 5.571936 2.017029\n0.037893 -0.034018 8.859013\nTl C S\n4 2 6\ndirect\n0.522304 0.687211 0.631301 Tl\n0.477695 0.312789 0.368699 Tl\n0.159184 0.187211 0.131301 Tl\n0.840815 0.812790 0.868698 Tl\n0.947985 0.750000 0.250000 C\n0.052015 0.250000 0.750000 C\n0.197321 0.689392 0.081843 S\n0.680669 0.750000 0.250000 S\n0.802678 0.310608 0.918157 S\n0.968555 0.810608 0.418157 S\n0.031444 0.189392 0.581843 S\n0.319331 0.250000 0.750000 S\n",
"nsites": 12,
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"elements": [
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"S"
],
"chemical_system": "C-S-Tl",
"density": 5.787186863683473,
"density_atomic": 0.040448496652027974,
"volume": 296.6735724008263,
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"formula_full": "Tl4 C2 S6",
"formula_reduced": "Tl2CS3",
"formula_anonymous": "AB2C3",
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"spacegroup": 15
},
{
"id": "jvasp-27195",
"created_at": "2022-09-04T14:38:11.695103Z",
"updated_at": "2022-09-04T14:38:11.695130Z",
"structure_string": "Os2 O8\n1.0\n4.435081 0.000983 0.009280\n2.215876 4.664501 -0.013722\n2.200422 0.895414 7.604318\nOs O\n2 8\ndirect\n0.744753 0.249936 0.749995 Os\n0.255248 0.750062 0.250005 Os\n0.090251 0.952347 0.807718 O\n0.850457 0.547524 0.692294 O\n0.909750 0.047651 0.192282 O\n0.149544 0.452474 0.307707 O\n0.637455 0.189024 0.573891 O\n0.400490 0.310872 0.926071 O\n0.362546 0.810974 0.426109 O\n0.599511 0.689126 0.073929 O\n",
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"elements": [
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"density": 5.368367990953019,
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"volume": 157.27493432618246,
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{
"id": "jvasp-50789",
"created_at": "2022-09-04T14:37:12.368683Z",
"updated_at": "2022-09-04T14:37:12.368711Z",
"structure_string": "Ba2 Ca2 I8\n1.0\n-1.912762 0.000000 8.613217\n2.833191 -7.451054 4.323990\n2.833191 7.451054 4.323990\nBa Ca I\n2 2 8\ndirect\n0.250000 0.385185 0.114815 Ba\n0.750000 0.614816 0.885185 Ba\n0.750000 0.252551 0.247450 Ca\n0.250000 0.747449 0.752551 Ca\n0.216597 0.012134 0.138645 I\n0.914733 0.799911 0.146055 I\n0.283403 0.361355 0.487866 I\n0.585267 0.353946 0.700089 I\n0.414733 0.646055 0.299911 I\n0.716597 0.638645 0.512135 I\n0.085267 0.200089 0.853945 I\n0.783404 0.987866 0.861355 I\n",
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"elements": [
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],
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"density": 4.672386669169807,
"density_atomic": 0.024645398895241522,
"volume": 486.9063004825997,
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"formula_full": "Ba2 Ca2 I8",
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{
"id": "jvasp-12833",
"created_at": "2022-09-04T14:37:12.446882Z",
"updated_at": "2022-09-04T14:37:12.446912Z",
"structure_string": "K4 B4 S14\n1.0\n6.408078 -0.000000 2.208989\n2.920458 7.289569 1.927139\n-0.035559 0.050369 10.502274\nK B S\n4 4 14\ndirect\n0.869322 0.315565 0.477694 K\n0.130678 0.684436 0.522306 K\n0.662580 0.184436 0.022306 K\n0.337421 0.815565 0.977694 K\n0.841257 0.617431 0.149087 B\n0.607774 0.882569 0.350912 B\n0.158744 0.382569 0.850912 B\n0.392226 0.117431 0.649087 B\n0.095543 0.112116 0.730501 S\n0.061840 0.612116 0.230501 S\n0.148791 0.624859 0.839127 S\n0.387223 0.124859 0.339127 S\n0.851209 0.375141 0.160873 S\n0.612777 0.875141 0.660873 S\n0.841029 0.757650 0.973794 S\n0.572474 0.742350 0.526206 S\n0.457597 0.250000 0.750000 S\n0.427526 0.257650 0.473794 S\n0.904458 0.887884 0.269499 S\n0.938160 0.387884 0.769498 S\n0.542404 0.750000 0.250000 S\n0.158971 0.242350 0.026206 S\n",
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{
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"created_at": "2022-09-04T14:37:12.525547Z",
"updated_at": "2022-09-04T14:37:12.525567Z",
"structure_string": "K2 Br2 F8\n1.0\n-5.671237 -0.022077 -0.020488\n0.026467 -6.549318 0.146677\n2.801876 3.040331 5.767757\nK Br F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.665160 0.249981 0.499942 Br\n0.334840 0.750020 0.500059 Br\n0.506088 0.953650 0.246214 F\n0.211036 0.688649 0.733469 F\n0.240392 0.453722 0.246339 F\n0.977788 0.811326 0.266568 F\n0.759607 0.546279 0.753662 F\n0.493912 0.046351 0.753787 F\n0.788964 0.311352 0.266532 F\n0.022212 0.188675 0.733432 F\n",
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],
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"formula_full": "K2 Br2 F8",
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:38:11.699157Z",
"updated_at": "2022-09-04T14:38:11.699175Z",
"structure_string": "Pb2 C4 S4 N4\n1.0\n5.900983 0.035330 0.170745\n2.217556 5.468574 0.170745\n-0.040796 -0.027657 8.137770\nPb C S N\n2 4 4 4\ndirect\n0.903147 0.096852 0.249999 Pb\n0.096853 0.903146 0.749999 Pb\n0.752885 0.487702 0.601822 C\n0.247115 0.512296 0.398176 C\n0.487703 0.752885 0.101822 C\n0.512296 0.247114 0.898176 C\n0.645908 0.767685 0.665705 S\n0.767686 0.645907 0.165705 S\n0.232314 0.354091 0.834293 S\n0.354092 0.232314 0.334293 S\n0.281780 0.834825 0.056186 N\n0.718220 0.165174 0.943813 N\n0.834825 0.281779 0.556186 N\n0.165175 0.718220 0.443813 N\n",
"nsites": 14,
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],
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"density_atomic": 0.05343038179281514,
"volume": 262.0232072135895,
"volume_molar": 11.271004544477737,
"formula_full": "Pb2 C4 S4 N4",
"formula_reduced": "PbC2(SN)2",
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},
{
"id": "jvasp-10491",
"created_at": "2022-09-04T14:37:12.762879Z",
"updated_at": "2022-09-04T14:37:12.762907Z",
"structure_string": "Cd2 Se4 O10\n1.0\n5.734951 -0.033095 -1.718202\n-2.748526 6.039298 -2.309215\n0.013501 0.025856 7.025606\nCd Se O\n2 4 10\ndirect\n0.250000 0.590746 0.409255 Cd\n0.750000 0.409256 0.590745 Cd\n0.889906 0.997666 0.713970 Se\n0.610094 0.286031 0.002336 Se\n0.110094 0.002336 0.286030 Se\n0.389906 0.713971 0.997665 Se\n0.750000 0.083997 0.916005 O\n0.250000 0.916004 0.083996 O\n0.689027 0.724026 0.594386 O\n0.810973 0.405615 0.275976 O\n0.310973 0.275976 0.405615 O\n0.189027 0.594387 0.724025 O\n0.273169 0.516638 0.074904 O\n0.226830 0.925097 0.483362 O\n0.726831 0.483364 0.925097 O\n0.773170 0.074905 0.516638 O\n",
"nsites": 16,
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],
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"volume": 243.29899678989165,
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"formula_full": "Cd2 Se4 O10",
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"formula_anonymous": "AB2C5",
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"spacegroup": 15
}
]
}