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{
"id": "jvasp-112051",
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"structure_string": "H8 C13 O2\n1.0\n3.629835 -0.049656 0.334386\n0.340694 5.565503 0.881331\n0.022482 -0.418332 10.631155\nH C O\n8 13 2\ndirect\n0.800537 0.102291 0.817540 H\n0.240807 0.192825 0.442701 H\n0.254908 0.860266 0.611327 H\n0.690863 0.912407 0.171809 H\n0.312179 0.808931 0.843704 H\n0.697672 0.885765 0.407509 H\n0.732051 0.149464 0.585443 H\n0.222409 0.224962 0.208778 H\n0.333845 0.365423 0.253191 C\n0.640268 0.294465 0.641847 C\n0.343121 0.350376 0.384075 C\n0.678927 0.266686 0.771109 C\n0.463635 0.568312 0.179254 C\n0.494882 0.509904 0.581151 C\n0.378578 0.694545 0.655853 C\n0.564033 0.452595 0.844547 C\n0.588753 0.757739 0.233107 C\n0.587911 0.741581 0.364978 C\n0.407816 0.666061 0.786308 C\n0.621167 0.412931 0.981089 C\n0.471059 0.536550 0.442347 C\n0.455487 0.593157 0.046561 O\n0.800646 0.242923 0.030677 O\n",
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{
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"structure_string": "Li1 H2 N1\n1.0\n2.780359 -0.000000 0.000000\n-1.390179 2.407861 0.000000\n-0.000000 0.000000 3.776485\nLi H N\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Li\n0.666667 0.333333 0.000000 H\n0.333333 0.666667 0.000000 H\n0.000000 0.000000 0.000000 N\n",
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{
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"structure_string": "H12 C10 S2 N4\n1.0\n4.333359 -0.066168 0.890224\n1.831303 6.576795 1.293960\n-0.156414 0.022777 9.674732\nH C S N\n12 10 2 4\ndirect\n0.075617 0.850409 0.151630 H\n0.009543 0.711576 0.408240 H\n0.509545 0.211576 0.908240 H\n0.748159 0.915199 0.761220 H\n0.985364 0.212988 0.650484 H\n0.485362 0.712989 0.150484 H\n0.248157 0.415199 0.261220 H\n0.180717 0.735982 0.904901 H\n0.451345 0.078071 0.229507 H\n0.951346 0.578071 0.729506 H\n0.575619 0.350409 0.651630 H\n0.680718 0.235981 0.404901 H\n0.860071 0.348752 0.903503 C\n0.740003 0.217272 0.703697 C\n0.240000 0.717273 0.203698 C\n0.360069 0.848751 0.403504 C\n0.573441 -0.000545 0.571813 C\n0.463244 0.017073 0.340823 C\n0.585727 0.103310 0.436193 C\n0.085726 0.603311 0.936193 C\n0.963244 0.517072 0.840823 C\n0.073439 0.499455 0.071813 C\n0.923433 0.288145 0.081938 S\n0.423433 0.788146 0.581938 S\n0.729549 0.218210 0.854666 N\n0.136582 0.538603 0.197321 N\n0.636583 0.038604 0.697320 N\n0.229549 0.718211 0.354666 N\n",
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{
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"structure_string": "Li1 Ca2 Mg1\n1.0\n-0.000000 3.942912 3.942912\n3.942912 0.000000 3.942912\n3.942912 3.942912 0.000000\nLi Ca Mg\n1 2 1\ndirect\n0.249999 0.249999 0.249999 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.750001 0.750001 0.750001 Mg\n",
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{
"id": "jvasp-88078",
"created_at": "2022-09-04T14:35:41.186631Z",
"updated_at": "2022-09-04T14:35:41.186661Z",
"structure_string": "Si16 O32\n1.0\n9.244882 0.000000 4.721878\n4.622441 10.093830 2.360939\n0.031159 -0.000000 11.350129\nSi O\n16 32\ndirect\n0.359896 0.280208 0.500000 Si\n0.859896 0.500000 0.280208 Si\n0.359896 0.500000 0.280208 Si\n0.733804 0.154748 0.377644 Si\n0.266196 0.622356 0.845252 Si\n0.640104 0.500000 0.719792 Si\n0.140104 0.719792 0.500000 Si\n0.888552 0.377644 0.845253 Si\n0.111448 0.622356 0.154748 Si\n0.266196 0.845252 0.622357 Si\n0.640104 0.719792 0.500000 Si\n0.140104 0.500000 0.719792 Si\n0.733804 0.377644 0.154748 Si\n0.888552 0.845252 0.377644 Si\n0.859896 0.280208 0.500000 Si\n0.111448 0.154748 0.622356 Si\n0.167844 -0.000000 0.664313 O\n0.266837 0.534476 0.186860 O\n0.733162 0.465524 0.813140 O\n0.000000 0.243487 0.756513 O\n0.832156 0.335688 0.000000 O\n0.266837 0.186860 0.534476 O\n0.546303 0.465524 0.186860 O\n0.198686 0.534476 0.813140 O\n0.988173 0.465524 0.813140 O\n0.453697 0.813140 0.534477 O\n0.011826 0.534476 0.186860 O\n0.167844 0.664312 0.000000 O\n0.660166 0.626556 0.626557 O\n0.913277 0.373444 0.373444 O\n0.801314 0.186860 0.465524 O\n0.011826 0.186860 0.534476 O\n0.756512 0.243487 0.243488 O\n-0.000000 0.756513 0.243488 O\n0.988173 0.813140 0.465524 O\n0.453697 0.534476 0.813140 O\n0.198686 0.813140 0.534477 O\n0.713279 0.373444 0.626557 O\n0.286721 0.626556 0.373444 O\n0.801314 0.465524 0.186860 O\n0.832156 -0.000000 0.335688 O\n0.546303 0.186860 0.465524 O\n0.713279 0.626556 0.373444 O\n0.286721 0.373444 0.626556 O\n0.733162 0.813140 0.465524 O\n0.243487 0.756513 0.756513 O\n0.086723 0.626556 0.626556 O\n0.339834 0.373444 0.373444 O\n",
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"elements": [
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"density": 1.50931992630064,
"density_atomic": 0.045382922250220246,
"volume": 1057.666576324689,
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"formula_full": "Si16 O32",
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{
"id": "jvasp-112010",
"created_at": "2022-09-04T14:38:42.836544Z",
"updated_at": "2022-09-04T14:38:42.836580Z",
"structure_string": "Ti1 H16 C9 O4\n1.0\n4.706888 -0.071241 -0.974972\n-1.248160 7.130635 0.100103\n-0.130413 0.227777 7.780105\nTi H C O\n1 16 9 4\ndirect\n0.817750 0.266369 0.245368 Ti\n0.861760 0.406964 0.823676 H\n0.112391 0.345599 0.708449 H\n0.198413 0.723074 0.896799 H\n0.027353 0.681446 0.674100 H\n0.614472 0.593635 0.285006 H\n0.665754 0.718569 0.842456 H\n0.525973 0.562338 0.663907 H\n-0.034022 0.576984 0.418103 H\n0.333583 0.802439 0.471118 H\n0.709305 0.874248 0.550888 H\n0.325217 -0.004955 0.110237 H\n0.643133 0.107130 0.742838 H\n0.269437 0.009565 0.726423 H\n0.629764 0.903322 0.239699 H\n0.930532 0.644732 0.189730 H\n0.635032 0.981940 0.019238 H\n0.090943 0.429911 0.817314 C\n0.195050 0.639812 0.781180 C\n0.488212 0.686723 0.725870 C\n0.499537 0.847600 0.590578 C\n0.254351 0.358511 0.987867 C\n0.362924 0.157203 0.497157 C\n0.825784 0.557293 0.285235 C\n0.561691 0.006979 0.138940 C\n0.445965 0.034477 0.654930 C\n0.518804 0.352551 0.011746 O\n0.553147 0.236427 0.415821 O\n0.106291 0.303699 0.108490 O\n0.094035 0.171476 0.449024 O\n",
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{
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"created_at": "2022-09-04T14:36:31.474701Z",
"updated_at": "2022-09-04T14:36:31.474731Z",
"structure_string": "Li2 H2 O2\n1.0\n3.508603 0.000085 -0.003233\n0.000085 3.508603 0.003233\n-0.008143 0.008143 4.279301\nLi H O\n2 2 2\ndirect\n0.445394 0.554706 0.016349 Li\n0.945292 0.054603 0.016349 Li\n0.946678 0.553319 0.444805 H\n0.443817 0.056182 0.587858 H\n0.946089 0.553908 0.217374 O\n0.444583 0.055416 0.815285 O\n",
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{
"id": "jvasp-118027",
"created_at": "2022-09-04T14:38:50.838058Z",
"updated_at": "2022-09-04T14:38:50.838093Z",
"structure_string": "H1 N1 Cl2\n1.0\n4.965236 0.000000 0.000000\n-0.000000 4.965236 -0.000000\n0.000000 -0.000000 3.832759\nH N Cl\n1 1 2\ndirect\n0.500000 0.500000 0.443508 H\n0.000000 0.000000 0.096426 N\n0.000000 0.000000 0.690683 Cl\n0.500000 0.500000 0.779384 Cl\n",
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{
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"created_at": "2022-09-04T14:36:13.196490Z",
"updated_at": "2022-09-04T14:36:13.196515Z",
"structure_string": "Na4 Be1 Si1\n1.0\n0.000000 4.139593 4.139593\n4.139593 0.000000 4.139593\n4.139593 4.139593 0.000000\nNa Be Si\n4 1 1\ndirect\n0.126053 0.624648 0.624648 Na\n0.624648 0.624648 0.624648 Na\n0.624648 0.126053 0.624648 Na\n0.624648 0.624648 0.126053 Na\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Si\n",
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{
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"created_at": "2022-09-04T14:38:10.489188Z",
"updated_at": "2022-09-04T14:38:10.489207Z",
"structure_string": "Na4 Mg4 H12\n1.0\n5.342049 0.000000 0.000000\n0.000000 5.429977 0.000000\n0.000000 0.000000 7.627233\nNa Mg H\n4 4 12\ndirect\n0.005798 0.031868 0.250000 Na\n0.494202 0.531869 0.250000 Na\n0.505798 0.468132 0.750000 Na\n0.994202 0.968132 0.750000 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.795542 0.206017 0.543052 H\n0.417377 0.025945 0.750000 H\n0.704459 0.706017 0.956947 H\n0.704459 0.706017 0.543052 H\n0.295541 0.293984 0.043052 H\n0.295541 0.293984 0.456947 H\n0.582623 0.974055 0.250000 H\n0.795542 0.206017 0.956947 H\n0.082623 0.525946 0.750000 H\n0.204459 0.793984 0.043052 H\n0.917377 0.474055 0.250000 H\n0.204459 0.793984 0.456947 H\n",
"nsites": 20,
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"density": 1.5106528512056245,
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"volume": 221.24469750665867,
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{
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"created_at": "2022-09-04T14:36:04.979486Z",
"updated_at": "2022-09-04T14:36:04.979510Z",
"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n6.312638 3.890178 -0.578819\n-6.312638 3.890178 0.578819\n0.226929 0.000000 11.929482\nLi H C Br O\n2 40 16 2 8\ndirect\n0.934295 0.934294 0.750000 Li\n0.065706 0.065706 0.250000 Li\n0.877130 0.365015 0.415386 H\n0.365015 0.877130 0.084614 H\n0.183163 0.898765 0.575135 H\n0.898765 0.183163 0.924865 H\n0.816837 0.101236 0.424865 H\n0.101236 0.816837 0.075135 H\n0.227042 0.787981 0.873623 H\n0.787981 0.227042 0.626377 H\n0.772959 0.212019 0.126377 H\n0.372492 0.923912 0.755692 H\n0.923912 0.372492 0.744307 H\n0.627509 0.076089 0.244308 H\n0.076089 0.627509 0.255692 H\n0.282374 0.653476 0.771250 H\n0.653476 0.282374 0.728750 H\n0.717627 0.346524 0.228750 H\n0.346524 0.717627 0.271250 H\n0.634986 0.122870 0.915386 H\n0.122870 0.634986 0.584614 H\n0.212019 0.772958 0.373623 H\n0.430403 0.234867 0.527397 H\n0.234868 0.430403 0.972603 H\n0.864469 0.701757 0.463699 H\n0.701757 0.864469 0.036300 H\n0.135532 0.298243 0.536300 H\n0.298244 0.135532 0.963699 H\n0.757715 0.540331 0.585078 H\n0.540331 0.757714 0.914921 H\n0.459669 0.242286 0.085078 H\n0.556719 0.892706 0.593438 H\n0.242286 0.459669 0.414921 H\n0.569598 0.765133 0.472603 H\n0.443282 0.107294 0.406562 H\n0.107294 0.443282 0.093438 H\n0.495386 0.629930 0.606275 H\n0.629930 0.495386 0.893725 H\n0.504614 0.370070 0.393725 H\n0.370070 0.504614 0.106275 H\n0.892706 0.556719 0.906562 H\n0.765133 0.569598 0.027397 H\n0.926321 0.252089 0.393866 C\n0.252089 0.926321 0.106134 C\n0.248963 0.780466 0.784279 C\n0.219535 0.751038 0.284279 C\n0.751038 0.219535 0.215720 C\n0.747912 0.073680 0.893866 C\n0.780466 0.248963 0.715720 C\n0.073680 0.747912 0.606134 C\n0.134919 0.306276 0.443688 C\n0.407793 0.223948 0.435451 C\n0.776052 0.592207 0.935451 C\n0.592207 0.776052 0.564549 C\n0.306276 0.134919 0.056312 C\n0.693725 0.865082 0.943687 C\n0.865082 0.693725 0.556312 C\n0.223948 0.407793 0.064549 C\n0.729231 0.729231 0.250000 Br\n0.270770 0.270770 0.750000 Br\n0.937654 0.251086 0.274053 O\n0.801558 0.835094 0.595670 O\n0.835094 0.801558 0.904330 O\n0.198443 0.164907 0.404330 O\n0.164907 0.198443 0.095670 O\n0.062346 0.748914 0.725947 O\n0.748915 0.062346 0.774053 O\n0.251086 0.937654 0.225947 O\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Br-C-H-Li-O",
"density": 1.51127347133743,
"density_atomic": 0.11585642638142672,
"volume": 586.9333460720421,
"volume_molar": 5.1979341570347515,
"formula_full": "Li2 H40 C16 Br2 O8",
"formula_reduced": "LiH20C8BrO4",
"formula_anonymous": "ABC4D8E20",
"energy_above_hull": 4.16607847367647,
"spacegroup": 15
},
{
"id": "jvasp-118458",
"created_at": "2022-09-04T14:38:44.815451Z",
"updated_at": "2022-09-04T14:38:44.815476Z",
"structure_string": "Li2 H1 N1\n1.0\n-1.765201 2.719085 1.653586\n1.765201 -2.719085 1.653586\n1.765201 2.719085 -1.653586\nLi H N\n2 1 1\ndirect\n0.201963 0.490371 0.711590 Li\n0.778783 0.490373 0.288409 Li\n0.743489 0.743489 0.000000 H\n0.055769 0.055769 -0.000000 N\n",
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"volume": 31.747075652673203,
"volume_molar": 4.779633957469173,
"formula_full": "Li2 H1 N1",
"formula_reduced": "Li2HN",
"formula_anonymous": "ABC2",
"energy_above_hull": 2.1323008125,
"spacegroup": 44
}
]
}