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{
"id": "jvasp-98066",
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"structure_string": "B20 Pb8 Cl4 O36\n1.0\n6.605529 0.000000 0.000000\n0.000000 11.403927 0.000000\n0.000000 0.000000 11.428218\nB Pb Cl O\n20 8 4 36\ndirect\n0.811208 0.272647 0.959309 B\n0.201935 0.324628 0.272711 B\n0.979895 0.498653 0.742228 B\n0.852474 0.694710 0.816928 B\n0.479895 -0.001347 0.757772 B\n0.201935 0.675372 0.727289 B\n0.311208 0.772647 0.540692 B\n0.036632 0.721597 0.213025 B\n0.701935 0.175372 0.772712 B\n0.979895 0.501348 0.257772 B\n0.352473 0.194710 0.683072 B\n0.479895 0.001347 0.242228 B\n0.036632 0.278403 0.786975 B\n0.852474 0.305290 0.183072 B\n0.311208 0.227353 0.459308 B\n0.701935 0.824628 0.227289 B\n0.811208 0.727353 0.040692 B\n0.536632 0.221597 0.286975 B\n0.352473 0.805290 0.316928 B\n0.536632 0.778403 0.713025 B\n0.832454 0.739435 0.478775 Pb\n0.000603 0.956863 0.746736 Pb\n0.000603 0.043137 0.253265 Pb\n0.832454 0.260565 0.521225 Pb\n0.332454 0.239435 0.021225 Pb\n0.500603 0.543137 0.246736 Pb\n0.332454 0.760565 0.978775 Pb\n0.500603 0.456863 0.753265 Pb\n0.119345 0.000000 0.000000 Cl\n0.873423 0.000000 0.500000 Cl\n0.373423 0.500000 0.000000 Cl\n0.619345 0.500000 0.500000 Cl\n0.159532 0.548165 0.707999 O\n0.328171 0.933609 0.289195 O\n0.571925 0.777716 0.321080 O\n0.071924 0.722284 0.821080 O\n0.502896 0.792709 0.582930 O\n0.328171 0.066392 0.710805 O\n0.159461 0.258687 0.381380 O\n0.944576 0.381464 0.724961 O\n0.659461 0.241313 0.881380 O\n0.002896 0.292709 0.917071 O\n0.944576 0.618536 0.275039 O\n0.918231 0.821677 0.258220 O\n0.418231 0.678323 0.758220 O\n0.571925 0.222284 0.678920 O\n0.418231 0.321677 0.241780 O\n0.002896 0.707291 0.082930 O\n0.444576 0.118536 0.224961 O\n0.254222 0.266276 0.774586 O\n0.254222 0.733724 0.225414 O\n0.444576 0.881465 0.775039 O\n0.659532 0.951836 0.207999 O\n0.918231 0.178323 0.741780 O\n0.071924 0.277716 0.178920 O\n0.754222 0.766276 0.725414 O\n0.659532 0.048164 0.792001 O\n0.828171 0.566392 0.789196 O\n0.751855 0.718843 0.927634 O\n0.502896 0.207291 0.417070 O\n0.251855 0.218843 0.572367 O\n0.828171 0.433608 0.210805 O\n0.659461 0.758688 0.118620 O\n0.159461 0.741313 0.618620 O\n0.754222 0.233724 0.274586 O\n0.251855 0.781157 0.427634 O\n0.751855 0.281157 0.072367 O\n0.159532 0.451836 0.292001 O\n",
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{
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{
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{
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"structure_string": "Sc1 Be2 Pb1\n1.0\n3.498750 -0.000000 -0.000000\n-0.000000 3.498750 0.000000\n-0.000000 -0.000000 5.924059\nSc Be Pb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.690158 Be\n0.000000 0.000000 0.309842 Be\n0.500000 0.500000 0.000000 Pb\n",
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{
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"structure_string": "Cr4 Cu2 O8\n1.0\n5.112450 -0.009093 -2.944786\n-3.402174 4.820177 -0.010333\n-0.006418 0.009093 5.899904\nCr Cu O\n4 2 8\ndirect\n0.000000 0.500000 0.500000 Cr\n1.000000 0.500000 0.000000 Cr\n0.499999 0.499999 0.499999 Cr\n0.500000 -0.000000 0.499999 Cr\n0.750001 0.875001 0.125001 Cu\n0.250001 0.125001 0.874999 Cu\n0.472620 0.736276 0.708895 O\n0.027382 0.736276 0.263657 O\n0.027381 0.291105 0.263725 O\n0.527381 0.263656 0.736275 O\n0.972620 0.708895 0.736274 O\n0.972621 0.263726 0.736344 O\n0.472620 0.736344 0.263725 O\n0.527381 0.263726 0.291105 O\n",
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"updated_at": "2022-09-04T14:35:44.858978Z",
"structure_string": "Tb4 Co4 O12\n1.0\n5.158183 0.000037 0.000031\n0.000047 5.501720 -0.000077\n-0.000233 0.000042 7.405449\nTb Co O\n4 4 12\ndirect\n0.479738 0.426744 0.750001 Tb\n0.979735 0.073255 0.250001 Tb\n0.520263 0.573257 0.249998 Tb\n0.020266 0.926745 0.749998 Tb\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 -0.000000 Co\n0.000001 0.500000 0.500000 Co\n0.000000 0.500000 -0.000000 Co\n0.692131 0.300911 0.048765 O\n0.307869 0.699090 0.951234 O\n0.598058 0.025659 0.750002 O\n0.901941 0.525660 0.749998 O\n0.807871 0.800910 0.048767 O\n0.807872 0.800913 0.451232 O\n0.307872 0.699092 0.548765 O\n0.192130 0.199090 0.951233 O\n0.192129 0.199089 0.548768 O\n0.692128 0.300908 0.451233 O\n0.401943 0.974342 0.249998 O\n0.098059 0.474341 0.250002 O\n",
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{
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"structure_string": "Sb4 O4 F4\n1.0\n4.235745 0.000000 0.000000\n0.000000 6.101279 0.000000\n0.000000 0.000000 7.689710\nSb O F\n4 4 4\ndirect\n0.378432 0.193259 0.089336 Sb\n0.878431 0.306741 0.589336 Sb\n0.378432 0.693259 0.410664 Sb\n0.878431 0.806741 0.910664 Sb\n0.731997 0.122427 0.924765 O\n0.231998 0.377574 0.424765 O\n0.731997 0.622427 0.575235 O\n0.231998 0.877574 0.075235 O\n0.175859 0.919185 0.721122 F\n0.675858 0.580815 0.221122 F\n0.175859 0.419185 0.778878 F\n0.675858 0.080815 0.278878 F\n",
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{
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"structure_string": "Sc2 Sn2 Au2\n1.0\n2.284343 -3.956599 -0.000000\n2.284343 3.956599 0.000000\n0.000000 -0.000000 7.204827\nSc Sn Au\n2 2 2\ndirect\n0.000000 0.000000 0.032433 Sc\n0.000000 0.000000 0.532433 Sc\n0.666666 0.333332 0.801662 Sn\n0.333332 0.666666 0.301661 Sn\n0.666666 0.333332 0.191007 Au\n0.333332 0.666666 0.691007 Au\n",
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{
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"created_at": "2022-09-04T14:35:44.842588Z",
"updated_at": "2022-09-04T14:35:44.842619Z",
"structure_string": "Ca4 Al6 S1 O12\n1.0\n7.394501 -0.000000 -2.614351\n-3.697251 6.403826 -2.614351\n-0.000000 -0.000000 7.843053\nCa Al S O\n4 6 1 12\ndirect\n0.352669 0.352669 0.352669 Ca\n0.647331 0.000000 0.000000 Ca\n0.000000 0.647331 0.000000 Ca\n0.000000 0.000000 0.647331 Ca\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.000000 0.000000 0.000000 S\n0.277857 0.708973 0.277857 O\n0.000000 0.722144 0.431116 O\n0.722143 0.431116 0.000000 O\n0.431116 0.722144 0.000000 O\n0.568884 0.568884 0.291027 O\n0.431116 0.000000 0.722143 O\n0.000000 0.431116 0.722143 O\n0.291027 0.568884 0.568884 O\n0.568884 0.291027 0.568884 O\n0.277857 0.277857 0.708973 O\n0.708973 0.277857 0.277857 O\n0.722143 0.000000 0.431116 O\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Ca",
"Al",
"S",
"O"
],
"chemical_system": "Al-Ca-O-S",
"density": 2.442385331699761,
"density_atomic": 0.061929031919547954,
"volume": 371.39285545233963,
"volume_molar": 9.724261099097054,
"formula_full": "Ca4 Al6 S1 O12",
"formula_reduced": "Ca4Al6SO12",
"formula_anonymous": "AB4C6D12",
"energy_above_hull": 2.0292495860869564,
"spacegroup": 217
}
]
}