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{
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{
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{
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"structure_string": "Ho10 Si17\n1.0\n6.382073 -0.000000 -2.038943\n-0.992064 7.567335 -3.105250\n-0.005006 0.024101 10.992032\nHo Si\n10 17\ndirect\n0.564147 0.051937 0.600033 Ho\n0.761101 0.755203 0.000000 Ho\n0.564147 0.548095 0.600033 Ho\n0.368423 0.847962 0.200757 Ho\n0.964115 0.948062 0.399967 Ho\n0.761101 0.244796 0.000000 Ho\n0.964115 0.451904 0.399967 Ho\n0.167665 0.152038 0.799243 Ho\n0.368422 0.352794 0.200757 Ho\n0.167665 0.647205 0.799243 Ho\n0.431330 -0.000000 0.000000 Si\n0.242353 0.284670 0.569340 Si\n0.388268 0.500000 0.000000 Si\n0.080073 -0.000000 0.000000 Si\n0.702384 0.600277 0.200554 Si\n0.673013 0.715330 0.430660 Si\n0.296717 0.699542 0.399084 Si\n0.897632 0.300457 0.600915 Si\n0.714860 0.104407 0.208813 Si\n0.845377 0.878217 0.756436 Si\n0.501830 0.399723 0.799446 Si\n0.039462 0.581790 0.163580 Si\n0.177924 0.801001 0.602003 Si\n0.088941 0.121782 0.243564 Si\n0.506047 0.895593 0.791186 Si\n0.575921 0.198998 0.397997 Si\n0.875880 0.418210 0.836420 Si\n",
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{
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"structure_string": "Cu1 Sb2 Xe4 F20\n1.0\n7.404061 -0.000000 3.908302\n3.702031 7.714795 1.954151\n0.100649 -0.000000 8.776770\nCu Sb Xe F\n1 2 4 20\ndirect\n0.500000 0.000000 -0.000000 Cu\n0.750000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.906434 0.880309 0.573349 Xe\n0.213257 0.426651 0.880308 Xe\n0.360092 0.119692 0.426651 Xe\n0.520216 0.573350 0.119692 Xe\n0.883003 0.469069 0.253096 F\n0.304989 0.148138 0.200331 F\n0.151293 0.897544 0.367622 F\n0.161024 0.894884 0.774700 F\n0.494680 0.200331 0.851862 F\n0.768167 0.000000 -0.000000 F\n0.546873 0.799670 0.148138 F\n0.519337 0.500000 0.500000 F\n0.944093 0.225300 0.894883 F\n0.416459 0.102457 0.632378 F\n0.481085 0.367622 0.102457 F\n0.830607 0.105117 0.225300 F\n0.863901 0.253097 0.530931 F\n0.064276 0.774700 0.105116 F\n0.647929 0.746904 0.469068 F\n0.951163 0.632379 0.897543 F\n0.605167 0.530932 0.746903 F\n0.653458 0.851862 0.799669 F\n0.980662 0.500000 0.500000 F\n0.231833 0.000000 -0.000000 F\n",
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"created_at": "2022-09-04T14:38:29.938963Z",
"updated_at": "2022-09-04T14:38:29.938982Z",
"structure_string": "K2 Zr7 Cl18\n1.0\n8.388555 0.018158 5.825362\n3.056514 7.811908 5.825362\n0.026541 0.018159 10.212835\nK Zr Cl\n2 7 18\ndirect\n0.222510 0.222510 0.222510 K\n0.777489 0.777490 0.777490 K\n0.097910 0.216651 0.834367 Zr\n0.216650 0.834367 0.097910 Zr\n0.902089 0.783350 0.165634 Zr\n0.165633 0.902090 0.783350 Zr\n0.783349 0.165634 0.902090 Zr\n0.499999 0.500000 0.500000 Zr\n0.834366 0.097910 0.216650 Zr\n0.713231 0.859775 0.433985 Cl\n0.859773 0.433985 0.713232 Cl\n0.433984 0.713232 0.859775 Cl\n0.939519 0.073262 0.645987 Cl\n0.510872 0.364379 0.791419 Cl\n0.060480 0.926739 0.354013 Cl\n0.926738 0.354013 0.060480 Cl\n0.354012 0.060481 0.926739 Cl\n0.566013 0.286768 0.140226 Cl\n0.140225 0.566014 0.286768 Cl\n0.286768 0.140226 0.566014 Cl\n0.208581 0.489127 0.635621 Cl\n0.635620 0.208582 0.489127 Cl\n0.489126 0.635621 0.208581 Cl\n0.791418 0.510873 0.364379 Cl\n0.364377 0.791419 0.510873 Cl\n0.645986 0.939520 0.073262 Cl\n0.073261 0.645987 0.939520 Cl\n",
"nsites": 27,
"nelements": 3,
"elements": [
"K",
"Zr",
"Cl"
],
"chemical_system": "Cl-K-Zr",
"density": 3.373573303041882,
"density_atomic": 0.04048476411477144,
"volume": 666.917557515141,
"volume_molar": 14.875079283968795,
"formula_full": "K2 Zr7 Cl18",
"formula_reduced": "K2Zr7Cl18",
"formula_anonymous": "A2B7C18",
"energy_above_hull": 1.3625800264814818,
"spacegroup": 148
},
{
"id": "jvasp-104134",
"created_at": "2022-09-04T14:37:02.863822Z",
"updated_at": "2022-09-04T14:37:02.863838Z",
"structure_string": "H10 C15 S2\n1.0\n3.891676 0.050191 0.132330\n-1.440103 5.684211 -0.019428\n0.164300 -0.751073 12.676510\nH C S\n10 15 2\ndirect\n0.581787 0.857071 0.142529 H\n0.829152 0.894359 0.319239 H\n0.438470 0.149330 0.349104 H\n0.924529 0.327017 0.049488 H\n0.078247 0.909797 0.475958 H\n0.182534 0.115763 0.173772 H\n0.079537 0.865585 0.679248 H\n0.588682 0.056630 0.745625 H\n0.082115 0.628943 0.036052 H\n0.273427 0.031582 0.934625 H\n0.330218 0.286651 0.204757 C\n0.694219 0.721643 0.287175 C\n0.553148 0.700305 0.187377 C\n0.648009 0.525541 0.349370 C\n0.361340 0.483834 0.145419 C\n0.472001 0.306294 0.304383 C\n0.168778 0.465092 0.043179 C\n0.943847 0.750919 0.513872 C\n0.749677 0.554674 0.459359 C\n0.644411 0.433590 0.760025 C\n0.357431 0.410623 0.941960 C\n0.945017 0.727845 0.623977 C\n0.545937 0.207790 0.794227 C\n0.382367 0.195415 0.896616 C\n0.752693 0.512139 0.655524 C\n0.540452 0.630495 0.857816 S\n0.571453 0.338118 0.546860 S\n",
"nsites": 27,
"nelements": 3,
"elements": [
"H",
"C",
"S"
],
"chemical_system": "C-H-S",
"density": 1.5015826861327033,
"density_atomic": 0.09598385742513775,
"volume": 281.2973006534828,
"volume_molar": 6.274118296086346,
"formula_full": "H10 C15 S2",
"formula_reduced": "H10C15S2",
"formula_anonymous": "A2B10C15",
"energy_above_hull": 5.698705185185185,
"spacegroup": 1
}
]
}