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{
"id": "jvasp-51383",
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"structure_string": "Sb4 Pb4 O14\n1.0\n-5.283538 3.966098 3.790166\n5.283538 -3.966098 3.790166\n5.283538 3.966098 -3.790166\nSb Pb O\n4 4 14\ndirect\n0.240600 0.738804 0.001796 Sb\n0.737007 0.238803 0.998204 Sb\n0.240910 0.740910 0.500000 Sb\n0.240910 0.240910 0.000000 Sb\n0.219632 0.251741 0.467890 Pb\n0.783852 0.751742 0.532110 Pb\n0.731293 0.231293 0.500000 Pb\n0.731293 0.731293 0.000000 Pb\n0.368196 0.558839 0.042868 O\n0.515970 0.325328 0.957133 O\n0.368196 0.825329 0.309358 O\n0.515970 0.058838 0.690642 O\n0.019990 0.146291 0.694002 O\n0.452290 0.325990 0.305999 O\n0.108689 0.918275 0.948912 O\n0.452290 0.646292 0.626302 O\n0.969365 0.159778 0.051088 O\n0.895652 0.489453 0.906197 O\n0.969365 0.418275 0.309587 O\n0.108689 0.659778 0.690414 O\n0.019990 0.825990 0.373699 O\n0.583257 0.989454 0.093803 O\n",
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{
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"structure_string": "Sm4 Ge4 O14\n1.0\n-0.000000 5.079107 5.079107\n5.079107 -0.000000 5.079107\n5.079107 5.079107 0.000000\nSm Ge O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.500000 0.500000 Sm\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.924236 0.325765 0.924236 O\n0.325765 0.325765 0.924236 O\n0.325765 0.924236 0.325765 O\n0.924236 0.924236 0.325765 O\n0.625000 0.625000 0.625000 O\n0.674236 0.674236 0.075764 O\n0.075764 0.674236 0.075764 O\n0.674236 0.075764 0.674236 O\n0.375000 0.375000 0.375000 O\n0.075764 0.674236 0.674236 O\n0.924236 0.325765 0.325765 O\n0.674236 0.075764 0.075764 O\n0.075764 0.075764 0.674236 O\n0.325765 0.924236 0.924236 O\n",
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{
"id": "jvasp-48572",
"created_at": "2022-09-04T14:36:39.695678Z",
"updated_at": "2022-09-04T14:36:39.695717Z",
"structure_string": "Li4 Mn4 F14\n1.0\n3.134847 4.343781 0.165748\n-3.134847 4.343781 -0.165748\n-2.200929 0.000000 9.297025\nLi Mn F\n4 4 14\ndirect\n0.188514 0.752669 0.704346 Li\n0.247331 0.811485 0.204346 Li\n0.752669 0.188515 0.795654 Li\n0.811485 0.247331 0.295654 Li\n0.301717 0.292051 0.038508 Mn\n0.292051 0.301717 0.461491 Mn\n0.707949 0.698283 0.538508 Mn\n0.698282 0.707949 0.961491 Mn\n0.598280 0.363319 0.128224 F\n0.953697 0.328551 0.929894 F\n0.162987 0.162988 0.250000 F\n0.490525 0.119940 0.884072 F\n0.636681 0.401720 0.628224 F\n0.363318 0.598281 0.371776 F\n0.401719 0.636681 0.871775 F\n0.837012 0.837012 0.750000 F\n0.046303 0.671449 0.070106 F\n0.880060 0.509475 0.384073 F\n0.119939 0.490525 0.615927 F\n0.328550 0.953697 0.570106 F\n0.509475 0.880060 0.115927 F\n0.671449 0.046303 0.429894 F\n",
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{
"id": "jvasp-63114",
"created_at": "2022-09-04T14:36:16.344388Z",
"updated_at": "2022-09-04T14:36:16.344422Z",
"structure_string": "Mg2 B4 H16\n1.0\n-4.123680 4.123680 4.804936\n4.123680 -4.123680 4.804936\n4.123680 4.123680 -4.804936\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.844546 0.073317 0.228771 B\n0.384227 0.155455 0.228771 B\n0.926684 0.155455 0.771229 B\n0.844546 0.615774 0.771229 B\n0.532618 0.281284 0.251334 H\n0.746055 0.715812 0.718908 H\n-0.003096 0.027146 0.281092 H\n0.972854 0.253946 0.969758 H\n0.284188 0.003096 0.030243 H\n0.746055 0.027147 0.030243 H\n-0.003096 0.715812 0.969758 H\n0.284188 0.253946 0.281092 H\n0.916415 0.563796 0.647381 H\n0.436204 0.083585 0.352619 H\n0.730966 0.083585 0.647381 H\n0.718717 0.970051 0.251334 H\n0.718716 0.467382 0.748666 H\n0.029950 0.281284 0.748666 H\n0.972854 0.003096 0.718908 H\n0.916415 0.269034 0.352619 H\n",
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{
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"created_at": "2022-09-04T14:37:11.748507Z",
"updated_at": "2022-09-04T14:37:11.748543Z",
"structure_string": "Ca2 P4 H8 O8\n1.0\n5.355968 0.000000 -2.010264\n-0.478221 6.424645 -1.274129\n-0.062377 0.040944 7.973922\nCa P H O\n2 4 8 8\ndirect\n0.169333 0.750001 0.000000 Ca\n0.830668 0.250000 0.000001 Ca\n0.541988 0.776350 0.710625 P\n0.831364 0.723650 0.289375 P\n0.458012 0.223650 0.289375 P\n0.168636 0.276350 0.710625 P\n0.601172 0.571694 0.652441 H\n0.086642 0.359590 0.548814 H\n0.398828 0.428306 0.347559 H\n0.051267 0.071693 0.652441 H\n0.462172 0.859591 0.548814 H\n0.913358 0.640410 0.451187 H\n0.537828 0.140409 0.451186 H\n0.948733 0.928307 0.347560 H\n0.211162 0.104452 0.154887 O\n0.056276 0.395548 0.845113 O\n0.549303 0.732922 0.223305 O\n0.674002 0.232921 0.223305 O\n0.450697 0.267078 0.776696 O\n0.943724 0.604452 0.154888 O\n0.788838 0.895548 0.845113 O\n0.325998 0.767079 0.776695 O\n",
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{
"id": "jvasp-87262",
"created_at": "2022-09-04T14:36:15.645038Z",
"updated_at": "2022-09-04T14:36:15.645059Z",
"structure_string": "Li3 Al1 Mo2 As2 O14\n1.0\n5.088432 -0.078471 -1.081414\n-1.669379 5.173451 -0.572711\n0.046023 0.002218 9.478133\nLi Al Mo As O\n3 1 2 2 14\ndirect\n0.183795 0.384005 0.818398 Li\n0.816204 0.615996 0.181602 Li\n-0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Al\n0.497018 0.837241 0.354634 Mo\n0.502981 0.162760 0.645366 Mo\n0.155295 0.226582 0.176752 As\n0.844704 0.773418 0.823249 As\n0.720210 0.667833 0.410477 O\n0.441232 0.136959 0.823474 O\n0.844995 0.497366 0.709295 O\n0.279789 0.332167 0.589523 O\n0.867494 0.026037 0.729807 O\n0.155004 0.502634 0.290705 O\n0.446046 0.296244 0.108451 O\n0.558767 0.863042 0.176526 O\n0.322035 0.835253 0.538909 O\n0.677964 0.164747 0.461092 O\n0.124582 0.805012 0.963379 O\n0.553953 0.703757 0.891549 O\n0.875417 0.194989 0.036621 O\n0.132505 0.973963 0.270193 O\n",
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{
"id": "jvasp-12091",
"created_at": "2022-09-04T14:36:38.227444Z",
"updated_at": "2022-09-04T14:36:38.227473Z",
"structure_string": "Au4 Se4 O14\n1.0\n4.000428 0.000000 0.000000\n0.000000 7.022152 0.000000\n0.000000 0.000000 11.579313\nAu Se O\n4 4 14\ndirect\n0.499864 0.193123 0.064695 Au\n0.499864 0.306876 0.564695 Au\n0.499864 0.693123 0.435304 Au\n0.499864 0.806876 0.935304 Au\n0.232127 0.106866 0.326707 Se\n0.232127 0.893134 0.673292 Se\n0.232127 0.393134 0.826707 Se\n0.232127 0.606865 0.173292 Se\n0.488393 0.965062 0.789411 O\n0.488393 0.034938 0.210588 O\n0.569617 0.839386 0.582679 O\n0.810479 0.500000 0.500000 O\n0.569617 0.339386 0.917320 O\n0.488393 0.465062 0.710588 O\n0.488393 0.534937 0.289411 O\n0.139960 0.377049 0.126466 O\n0.139960 0.622951 0.873533 O\n0.139960 0.122951 0.626466 O\n0.139960 0.877049 0.373534 O\n0.810479 0.000000 0.000000 O\n0.569617 0.660614 0.082680 O\n0.569617 0.160614 0.417320 O\n",
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{
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"created_at": "2022-09-04T14:36:12.019135Z",
"updated_at": "2022-09-04T14:36:12.019146Z",
"structure_string": "Sn8 S2 I12\n1.0\n4.435622 -0.000000 0.000000\n-2.217811 7.133693 -0.420056\n0.000000 0.022693 25.461071\nSn S I\n8 2 12\ndirect\n0.462900 0.925799 0.284321 Sn\n0.537100 0.074200 0.715679 Sn\n0.630063 0.260126 0.982856 Sn\n0.369936 0.739873 0.017144 Sn\n0.777695 0.555390 0.584069 Sn\n0.222305 0.444609 0.415931 Sn\n0.702471 0.404942 0.146283 Sn\n0.297528 0.595057 0.853717 Sn\n0.224074 0.448147 0.947692 S\n0.775925 0.551852 0.052308 S\n0.361080 0.722160 0.166189 I\n0.933525 0.867051 0.917425 I\n0.898717 0.797435 0.752433 I\n0.560451 0.120903 0.399348 I\n0.439549 0.879096 0.600652 I\n0.816759 0.633519 0.317882 I\n0.183240 0.366480 0.682118 I\n0.857721 0.715442 0.473911 I\n0.142278 0.284557 0.526089 I\n0.066474 0.132948 0.082575 I\n0.101282 0.202564 0.247567 I\n0.638919 0.277839 0.833811 I\n",
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{
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"created_at": "2022-09-04T14:36:20.774214Z",
"updated_at": "2022-09-04T14:36:20.774229Z",
"structure_string": "Sn2 P2 Cl18\n1.0\n6.923251 -0.019140 -0.693271\n-1.082173 8.753604 -1.580833\n-0.008309 0.058880 9.460873\nSn P Cl\n2 2 18\ndirect\n0.381455 0.361956 0.316148 Sn\n0.618545 0.638044 0.683852 Sn\n0.047832 0.186409 0.777030 P\n0.952168 0.813591 0.222970 P\n0.625237 0.411451 0.792549 Cl\n0.158946 0.904945 0.125007 Cl\n0.841054 0.095055 0.874993 Cl\n0.741570 0.944193 0.232288 Cl\n0.258430 0.055807 0.767712 Cl\n0.059497 0.800784 0.419741 Cl\n0.940503 0.199215 0.580259 Cl\n0.150911 0.389334 0.886646 Cl\n0.849089 0.610666 0.113354 Cl\n0.724186 0.483006 0.446780 Cl\n0.483763 0.774621 0.889111 Cl\n0.516237 0.225378 0.110889 Cl\n0.960836 0.718141 0.763642 Cl\n0.039164 0.281858 0.236358 Cl\n0.583522 0.847398 0.555124 Cl\n0.416478 0.152602 0.444876 Cl\n0.374763 0.588549 0.207451 Cl\n0.275814 0.516994 0.553220 Cl\n",
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{
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"created_at": "2022-09-04T14:36:39.405148Z",
"updated_at": "2022-09-04T14:36:39.405175Z",
"structure_string": "Zr6 Co1 Cl15\n1.0\n8.347962 -0.000000 -2.951451\n-4.173981 7.229548 -2.951451\n0.000000 0.000000 8.854351\nZr Co Cl\n6 1 15\ndirect\n0.000000 0.241296 0.241296 Zr\n0.758703 -0.000000 0.758704 Zr\n0.000000 0.758704 0.758704 Zr\n0.241296 0.241296 0.000000 Zr\n0.758704 0.758704 0.000000 Zr\n0.241296 -0.000000 0.241296 Zr\n0.000000 0.000000 0.000000 Co\n0.750602 0.249398 0.000000 Cl\n0.750602 0.750603 0.501205 Cl\n0.000000 0.750603 0.249398 Cl\n0.750602 0.000000 0.249398 Cl\n0.000000 0.249398 0.750602 Cl\n0.249398 0.498795 0.249398 Cl\n0.249398 -0.000000 0.750602 Cl\n0.498795 0.249398 0.249398 Cl\n0.750602 0.501205 0.750602 Cl\n0.501205 0.750603 0.750603 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 -0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n0.249398 0.249398 0.498795 Cl\n0.249398 0.750603 0.000000 Cl\n",
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{
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"created_at": "2022-09-04T14:36:12.418028Z",
"updated_at": "2022-09-04T14:36:12.418058Z",
"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
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{
"id": "jvasp-63879",
"created_at": "2022-09-04T14:36:19.898352Z",
"updated_at": "2022-09-04T14:36:19.898366Z",
"structure_string": "Ca2 B4 H16\n1.0\n-0.000000 4.361789 6.407195\n3.679672 -0.000000 6.407195\n3.679672 4.361789 0.000000\nCa B H\n2 4 16\ndirect\n0.375001 0.375000 0.875000 Ca\n0.625001 0.625000 0.124999 Ca\n0.148027 0.148027 0.101973 B\n0.601974 0.601973 0.648026 B\n0.851974 0.851973 0.898026 B\n0.398027 0.398027 0.351973 B\n0.785950 0.528678 0.691058 H\n0.994315 0.191059 0.028677 H\n0.808942 0.005685 0.714051 H\n0.471323 0.214051 0.505685 H\n0.214052 0.471322 0.308941 H\n0.005686 0.808941 0.971322 H\n0.655981 0.938017 0.086700 H\n0.938018 0.655980 0.819300 H\n0.586701 0.319301 0.155980 H\n0.528679 0.785949 0.494314 H\n0.344020 0.061983 0.913299 H\n0.680700 0.413299 0.561983 H\n0.413300 0.680699 0.844019 H\n0.061983 0.344020 0.180699 H\n0.319301 0.586701 0.438017 H\n0.191059 0.994315 0.285948 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.1265118902580553,
"density_atomic": 0.10696728735335174,
"volume": 205.67035534262004,
"volume_molar": 5.629890136511254,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.164934144242425,
"spacegroup": 70
}
]
}