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{
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{
"id": "jvasp-97524",
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"structure_string": "Al6 Bi10 Cl24\n1.0\n10.304841 0.010848 6.344566\n3.549737 9.674152 6.344566\n0.015518 0.010848 12.101364\nAl Bi Cl\n6 10 24\ndirect\n0.750000 0.224874 0.275126 Al\n0.250000 0.775126 0.724874 Al\n0.775126 0.724874 0.250000 Al\n0.224874 0.275126 0.750000 Al\n0.724874 0.250000 0.775126 Al\n0.275126 0.750000 0.224874 Al\n0.087967 0.250000 0.412033 Bi\n0.912033 0.750000 0.587967 Bi\n0.829412 0.829412 0.829412 Bi\n0.412033 0.087967 0.250000 Bi\n0.750000 0.587967 0.912033 Bi\n0.250000 0.412033 0.087967 Bi\n0.170588 0.170588 0.170588 Bi\n0.670588 0.670588 0.670588 Bi\n0.587968 0.912033 0.750000 Bi\n0.329412 0.329412 0.329412 Bi\n0.696695 0.267771 0.108991 Cl\n0.573245 0.194253 0.462416 Cl\n0.232229 0.803305 0.391010 Cl\n0.305748 0.926755 0.037585 Cl\n0.391010 0.232229 0.803305 Cl\n0.803305 0.391010 0.232229 Cl\n0.608991 0.767771 0.196695 Cl\n0.891010 0.303305 0.732229 Cl\n0.426756 0.805748 0.537584 Cl\n0.805748 0.537585 0.426756 Cl\n0.926755 0.037585 0.305748 Cl\n0.108991 0.696695 0.267771 Cl\n0.767771 0.196695 0.608990 Cl\n0.462416 0.573245 0.194253 Cl\n0.732229 0.891010 0.303305 Cl\n0.303305 0.732229 0.891009 Cl\n0.037585 0.305748 0.926755 Cl\n0.962416 0.694252 0.073245 Cl\n0.196695 0.608990 0.767771 Cl\n0.194253 0.462416 0.573245 Cl\n0.267771 0.108991 0.696695 Cl\n0.694252 0.073245 0.962415 Cl\n0.073245 0.962416 0.694252 Cl\n0.537585 0.426756 0.805748 Cl\n",
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{
"id": "jvasp-89762",
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"updated_at": "2022-09-04T14:36:15.044928Z",
"structure_string": "Li2 Mg8 H26 Os4\n1.0\n4.719351 0.000000 -0.000000\n-2.359676 4.087066 -0.000000\n0.000000 -0.000000 18.376377\nLi Mg H Os\n2 8 26 4\ndirect\n0.333322 0.666644 0.250000 Li\n0.666678 0.333356 0.750000 Li\n-0.000001 -0.000001 0.350255 Mg\n0.000001 0.000001 0.649745 Mg\n0.000001 0.000001 0.850255 Mg\n-0.000001 -0.000001 0.149745 Mg\n0.333335 0.666670 0.947444 Mg\n0.666665 0.333331 0.052556 Mg\n0.666665 0.333331 0.447444 Mg\n0.333335 0.666670 0.552556 Mg\n0.500006 0.000012 0.161625 H\n-0.000024 0.499986 0.161624 H\n0.500010 0.499986 0.338376 H\n0.500006 0.000012 0.338375 H\n-0.000024 0.499986 0.338376 H\n0.499990 0.500015 0.661624 H\n0.333332 0.666666 0.394997 H\n0.000024 0.500015 0.661624 H\n0.000005 0.000010 0.250000 H\n-0.000005 -0.000010 0.750000 H\n0.500010 0.499986 0.161624 H\n0.666667 0.333335 0.605003 H\n0.499994 -0.000012 0.661625 H\n0.000024 0.500015 0.838376 H\n0.163733 0.836265 0.051208 H\n0.499990 0.500015 0.838376 H\n0.672531 0.836265 0.051208 H\n0.163734 0.327468 0.051208 H\n0.666667 0.333335 0.894997 H\n0.327468 0.163736 0.948792 H\n0.836266 0.672533 0.948793 H\n0.836266 0.163736 0.948792 H\n0.327468 0.163736 0.551208 H\n0.836266 0.672533 0.551208 H\n0.836266 0.163736 0.551208 H\n0.672531 0.836265 0.448792 H\n0.163734 0.327468 0.448793 Os\n0.163733 0.836265 0.448792 Os\n0.499994 -0.000012 0.838375 Os\n0.333332 0.666666 0.105003 Os\n",
"nsites": 40,
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"H",
"Os"
],
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"volume": 354.44905437304277,
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"formula_full": "Li2 Mg8 H26 Os4",
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{
"id": "jvasp-96855",
"created_at": "2022-09-04T14:36:11.068825Z",
"updated_at": "2022-09-04T14:36:11.068847Z",
"structure_string": "Ba4 Ca2 V4 Cu2 F28\n1.0\n5.402758 0.000000 0.000000\n-2.701379 6.967356 -0.238559\n0.000000 -0.084567 14.907225\nBa Ca V Cu F\n4 2 4 2 28\ndirect\n0.743369 0.628032 0.876817 Ba\n0.884664 0.628032 0.376817 Ba\n0.115336 0.371968 0.623182 Ba\n0.256632 0.371968 0.123182 Ba\n0.572000 -0.000000 0.250000 Ca\n0.428000 -0.000000 0.750000 Ca\n0.106655 0.248282 0.876470 V\n0.858373 0.751718 0.623530 V\n0.893345 0.751718 0.123530 V\n0.141627 0.248283 0.376470 V\n0.500000 0.000000 0.000000 Cu\n0.500000 -0.000000 0.500000 Cu\n0.871673 0.287096 0.452829 F\n0.831506 0.487550 0.099617 F\n0.656044 0.487549 0.599616 F\n0.168297 0.754518 0.207718 F\n0.586221 0.754518 0.707718 F\n0.637985 0.680096 0.223122 F\n0.479931 0.104870 0.119033 F\n0.899857 0.181359 0.982184 F\n0.168495 0.512450 0.900383 F\n0.362015 0.319905 0.776877 F\n0.926333 0.010202 0.154806 F\n0.415423 0.287096 0.952829 F\n0.343956 0.512451 0.400383 F\n0.624938 0.104869 0.619033 F\n0.083869 0.010201 0.654806 F\n0.520069 0.895131 0.880967 F\n0.100143 0.818642 0.017816 F\n0.073667 0.989799 0.845194 F\n0.584577 0.712904 0.047171 F\n0.375062 0.895131 0.380967 F\n0.916131 0.989799 0.345194 F\n0.957890 0.319905 0.276878 F\n0.281502 0.181359 0.482184 F\n0.831703 0.245482 0.792282 F\n0.413779 0.245482 0.292282 F\n0.128327 0.712904 0.547171 F\n0.042110 0.680095 0.723122 F\n0.718498 0.818641 0.517815 F\n",
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],
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"density_atomic": 0.0712958141046164,
"volume": 561.0427554878008,
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"formula_full": "Ba4 Ca2 V4 Cu2 F28",
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{
"id": "jvasp-98063",
"created_at": "2022-09-04T14:36:20.020841Z",
"updated_at": "2022-09-04T14:36:20.020868Z",
"structure_string": "Nd12 S8 Cl20\n1.0\n6.563870 0.000000 0.000000\n0.000000 7.016178 -0.962460\n0.000000 0.025772 21.898778\nNd S Cl\n12 8 20\ndirect\n0.044052 0.662713 0.099469 Nd\n0.454880 0.292232 0.404478 Nd\n0.955948 0.337287 0.900531 Nd\n0.456251 0.639115 0.250772 Nd\n0.455948 0.162713 0.099469 Nd\n0.956251 0.860885 0.749228 Nd\n0.043749 0.139114 0.250772 Nd\n0.543749 0.360885 0.749228 Nd\n0.045120 0.792232 0.404478 Nd\n0.545120 0.707768 0.595522 Nd\n0.544052 0.837287 0.900531 Nd\n0.954880 0.207767 0.595522 Nd\n0.814481 0.536624 0.667848 S\n0.185378 0.400273 0.173751 S\n0.185519 0.463376 0.332152 S\n0.314622 0.900273 0.173751 S\n0.685519 0.036624 0.667848 S\n0.814621 0.599727 0.826249 S\n0.685378 0.099727 0.826249 S\n0.314481 0.963376 0.332152 S\n0.864446 0.770196 0.244604 Cl\n0.734160 0.402000 0.510761 Cl\n0.667481 0.616637 0.373655 Cl\n0.822975 0.662831 0.981627 Cl\n0.677025 0.162831 0.981627 Cl\n0.322975 0.837169 0.018373 Cl\n0.635554 0.270196 0.244604 Cl\n0.832519 0.116637 0.373655 Cl\n0.332519 0.383363 0.626345 Cl\n0.350932 0.477345 0.881812 Cl\n0.850932 0.022655 0.118188 Cl\n0.177025 0.337169 0.018373 Cl\n0.649068 0.522655 0.118188 Cl\n0.765840 0.902000 0.510761 Cl\n0.135554 0.229803 0.755396 Cl\n0.234160 0.098000 0.489239 Cl\n0.265840 0.598000 0.489239 Cl\n0.167481 0.883363 0.626346 Cl\n0.364446 0.729804 0.755396 Cl\n0.149068 0.977345 0.881812 Cl\n",
"nsites": 40,
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],
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{
"id": "jvasp-97563",
"created_at": "2022-09-04T14:36:19.845849Z",
"updated_at": "2022-09-04T14:36:19.845870Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.490002 -0.000000 0.000000\n-0.000000 4.751497 0.000000\n0.000000 0.000000 8.469586\nLi H Ir\n12 24 4\ndirect\n0.541478 0.250000 0.869924 Li\n0.771424 0.750000 0.758371 Li\n0.271424 0.750000 0.741630 Li\n0.228576 0.250000 0.241629 Li\n0.602642 0.750000 0.478232 Li\n0.102642 0.750000 0.021768 Li\n0.728576 0.250000 0.258371 Li\n0.897358 0.250000 0.978233 Li\n0.958521 0.750000 0.369923 Li\n0.458522 0.750000 0.130077 Li\n0.041478 0.250000 0.630077 Li\n0.397358 0.250000 0.521768 Li\n0.387414 0.750000 0.559347 H\n0.105140 0.495566 0.820801 H\n0.612586 0.250000 0.440654 H\n0.112586 0.250000 0.059347 H\n0.887414 0.750000 0.940654 H\n0.225879 0.250000 0.896994 H\n0.334526 0.250000 0.733940 H\n0.165473 0.750000 0.233940 H\n0.665473 0.750000 0.266060 H\n0.725879 0.250000 0.603007 H\n0.605140 0.004434 0.679200 H\n0.834526 0.250000 0.766061 H\n0.894859 0.995566 0.179199 H\n0.346030 0.498634 0.971173 H\n0.894859 0.504434 0.179199 H\n0.394860 0.995566 0.320801 H\n0.105140 0.004434 0.820801 H\n0.605140 0.495566 0.679200 H\n0.274121 0.750000 0.396994 H\n0.846030 0.001366 0.528828 H\n0.653969 -0.001366 0.028827 H\n0.153970 0.501367 0.471173 H\n0.653969 0.501367 0.028827 H\n0.153970 -0.001366 0.471173 H\n0.346030 0.001366 0.971173 Ir\n0.846030 0.498634 0.528828 Ir\n0.394860 0.504434 0.320801 Ir\n0.774121 0.750000 0.103007 Ir\n",
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"elements": [
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],
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{
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"structure_string": "Ba4 Ca2 Mg2 Al4 F28\n1.0\n5.240271 0.000000 0.000000\n-2.620136 6.824902 -0.220117\n0.000000 -0.003362 14.682696\nBa Ca Mg Al F\n4 2 2 4 28\ndirect\n0.844949 0.615255 0.382048 Ba\n0.229695 0.384745 0.117952 Ba\n0.155050 0.384745 0.617952 Ba\n0.770304 0.615255 0.882048 Ba\n0.560913 0.000000 0.250000 Ca\n0.439087 0.000000 0.750000 Ca\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.878627 0.767365 0.621877 Al\n0.111263 0.232636 0.878123 Al\n0.121372 0.232636 0.378123 Al\n0.888736 0.767364 0.121877 Al\n0.068458 0.014351 0.659410 F\n0.039312 0.680498 0.716108 F\n0.358814 0.319502 0.783892 F\n0.960687 0.319502 0.283892 F\n0.641185 0.680498 0.216108 F\n0.512499 0.131768 0.119246 F\n0.590121 0.745007 0.694750 F\n0.154884 0.745006 0.194749 F\n0.409878 0.254993 0.305251 F\n0.380729 0.868231 0.380754 F\n0.054106 0.985649 0.840590 F\n0.845115 0.254994 0.805251 F\n0.931541 0.985649 0.340590 F\n0.265478 0.156462 0.476676 F\n0.596573 0.773594 0.051052 F\n0.822979 0.226406 0.448948 F\n0.403426 0.226406 0.948948 F\n0.177020 0.773594 0.551052 F\n0.619270 0.131769 0.619246 F\n0.109016 0.843538 0.023324 F\n0.734521 0.843538 0.523325 F\n0.890983 0.156462 0.976676 F\n0.716527 0.517276 0.578133 F\n0.199252 0.482724 0.921867 F\n0.283472 0.482724 0.421867 F\n0.800747 0.517276 0.078133 F\n0.945893 0.014351 0.159410 F\n0.487500 0.868232 0.880754 F\n",
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{
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{
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"structure_string": "H16 S4 O20\n1.0\n6.672251 0.000000 -1.037207\n0.000000 7.326861 0.000000\n1.085710 0.000000 7.574319\nH S O\n16 4 20\ndirect\n0.407580 0.166470 0.731673 H\n0.786221 0.092488 0.235277 H\n0.921593 0.163233 0.411437 H\n0.078407 0.663233 0.088562 H\n0.219315 0.812362 0.190672 H\n0.213779 0.592488 0.264723 H\n0.213779 0.907512 0.764723 H\n0.780685 0.312362 0.309328 H\n0.078407 0.836767 0.588562 H\n0.786221 0.407512 0.735277 H\n0.780685 0.187638 0.809328 H\n0.921593 0.336767 0.911437 H\n0.407580 0.333530 0.231673 H\n0.592420 0.833530 0.268327 H\n0.592420 0.666470 0.768327 H\n0.219315 0.687638 0.690672 H\n0.753987 0.653355 0.430908 S\n0.246012 0.153355 0.069092 S\n0.246012 0.346645 0.569092 S\n0.753987 0.846645 0.930908 S\n0.205638 0.824751 0.660131 O\n0.794362 0.324751 0.839869 O\n0.080451 0.280977 0.058469 O\n0.919549 0.780976 0.441531 O\n0.919549 0.719023 0.941531 O\n0.080451 0.219023 0.558469 O\n0.435616 0.266709 0.118975 O\n0.564383 0.766709 0.381025 O\n0.564383 0.733291 0.881025 O\n0.435616 0.233291 0.618975 O\n0.784235 0.517617 0.293132 O\n0.784235 0.982383 0.793132 O\n0.215765 0.482383 0.706868 O\n0.298059 0.430382 0.401272 O\n0.701941 0.930382 0.098728 O\n0.701941 0.569618 0.598728 O\n0.298059 0.069618 0.901272 O\n0.205638 0.675249 0.160131 O\n0.215765 0.017617 0.206868 O\n0.794362 0.175249 0.339869 O\n",
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