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{
"id": "jvasp-112917",
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"structure_string": "Li5 Mn3 O8\n1.0\n4.805850 -0.015949 -1.432286\n-0.832904 4.848438 0.000961\n-0.008234 0.002533 5.685919\nLi Mn O\n5 3 8\ndirect\n0.494355 0.241315 0.868086 Li\n0.505646 0.758685 0.131913 Li\n0.495640 0.761523 0.618296 Li\n0.504362 0.238476 0.381704 Li\n0.000000 -0.000000 0.500001 Li\n0.000000 -0.000000 -0.000000 Mn\n0.000504 0.499567 0.256739 Mn\n-0.000503 0.500433 0.743261 Mn\n0.225471 0.861162 0.820350 O\n0.222597 0.366937 0.055572 O\n0.231113 0.392944 0.559169 O\n0.228234 0.862702 0.294278 O\n0.777405 0.633062 0.944428 O\n0.774530 0.138838 0.179650 O\n0.771767 0.137297 0.705722 O\n0.768889 0.607056 0.440831 O\n",
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{
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"structure_string": "Tm2 H6 O6\n1.0\n0.000000 6.209424 0.113518\n3.466048 0.000000 0.000000\n0.000000 -3.004748 -5.435139\nTm H O\n2 6 6\ndirect\n0.666635 0.750000 0.333276 Tm\n0.333364 0.250000 0.666724 Tm\n0.725017 0.750000 0.857727 H\n0.142072 0.750000 0.867233 H\n0.132794 0.750000 0.275120 H\n0.274982 0.250000 0.142273 H\n0.857927 0.250000 0.132766 H\n0.867205 0.250000 0.724880 H\n0.604461 0.750000 0.914970 O\n0.084999 0.750000 0.689496 O\n0.310549 0.750000 0.395611 O\n0.395538 0.250000 0.085029 O\n0.915000 0.250000 0.310503 O\n0.689450 0.250000 0.604389 O\n",
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{
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"structure_string": "Al4 H4 O8\n1.0\n3.703961 0.000000 0.000000\n0.000000 12.371594 0.000000\n0.000000 0.000000 2.887760\nAl H O\n4 4 8\ndirect\n0.750509 0.568167 0.270515 Al\n0.749490 0.068167 0.270515 Al\n0.249490 0.431833 0.770515 Al\n0.250509 0.931832 0.770515 Al\n0.568834 0.224478 0.770514 H\n0.931166 0.724477 0.770514 H\n0.431166 0.775522 0.270515 H\n0.068834 0.275523 0.270515 H\n0.750973 0.960436 0.770514 O\n0.749027 0.460436 0.770514 O\n0.249027 0.039564 0.270514 O\n0.250973 0.539564 0.270514 O\n0.757552 0.168872 0.770517 O\n0.742448 0.668872 0.770517 O\n0.242448 0.831127 0.270517 O\n0.257552 0.331127 0.270517 O\n",
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{
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"structure_string": "Sm1 B12\n1.0\n4.622331 -0.000000 2.668704\n1.540777 4.357976 2.668704\n-0.000000 -0.000000 5.337408\nSm B\n1 12\ndirect\n0.000000 0.000000 0.000000 Sm\n0.162535 0.500000 0.499999 B\n0.837465 0.500000 0.499999 B\n0.500000 0.500000 0.837464 B\n0.837465 0.162535 0.499999 B\n0.500000 0.837466 0.162533 B\n0.500000 0.162535 0.837465 B\n0.500000 0.837466 0.499999 B\n0.837465 0.500000 0.162534 B\n0.162535 0.837466 0.499999 B\n0.500000 0.162535 0.500000 B\n0.162535 0.500000 0.837465 B\n0.500000 0.500000 0.162534 B\n",
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{
"id": "jvasp-54707",
"created_at": "2022-09-04T14:38:12.998439Z",
"updated_at": "2022-09-04T14:38:12.998457Z",
"structure_string": "Tm2 H6 O6\n1.0\n3.105226 -5.378409 0.000000\n3.105226 5.378409 -0.000000\n0.000000 -0.000000 3.466322\nTm H O\n2 6 6\ndirect\n0.333334 0.666668 0.750000 Tm\n0.666668 0.333334 0.250000 Tm\n0.274930 0.142184 0.750000 H\n0.857817 0.132746 0.750000 H\n0.867256 0.725072 0.750000 H\n0.725072 0.857817 0.250000 H\n0.142185 0.867255 0.250000 H\n0.132746 0.274930 0.250000 H\n0.395536 0.085022 0.750000 O\n0.914979 0.310515 0.750000 O\n0.689487 0.604465 0.750000 O\n0.604465 0.914979 0.250000 O\n0.085022 0.689487 0.250000 O\n0.310514 0.395537 0.250000 O\n",
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{
"id": "jvasp-111653",
"created_at": "2022-09-04T14:38:52.511987Z",
"updated_at": "2022-09-04T14:38:52.512016Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842429 -0.017609 0.041628\n0.029392 4.977539 0.130239\n-0.205899 -0.198308 14.019817\nLi Mn Co O\n7 2 3 12\ndirect\n0.000111 0.340349 0.175585 Li\n0.499802 0.161337 0.344408 Li\n0.999824 0.993363 0.493643 Li\n0.499924 0.839266 0.657221 Li\n0.000033 0.662950 0.826690 Li\n0.500106 0.496820 0.000080 Li\n-0.000089 0.668411 0.340547 Li\n0.000082 0.000196 -0.002453 Mn\n0.500075 0.824714 0.172691 Mn\n-0.000031 0.335549 0.666599 Co\n0.500031 0.164078 0.831816 Co\n0.499922 0.504935 0.497613 Co\n0.500121 0.849414 0.918536 O\n0.500055 0.144572 0.074809 O\n0.000039 0.987605 0.239492 O\n0.499881 0.815758 0.424782 O\n-0.000090 0.638098 0.581668 O\n0.499960 0.469896 0.747903 O\n0.000014 0.306043 0.912539 O\n0.500095 0.523812 0.240663 O\n-0.000044 0.350120 0.427694 O\n0.499992 0.200988 0.590219 O\n0.000044 0.028699 0.754109 O\n0.000137 0.693027 0.083150 O\n",
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{
"id": "jvasp-112921",
"created_at": "2022-09-04T14:38:45.312978Z",
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"structure_string": "Li7 Mn5 O12\n1.0\n4.991284 0.184424 -0.582090\n-1.916500 5.237719 -0.977100\n0.080217 -0.102669 7.503987\nLi Mn O\n7 5 12\ndirect\n0.501260 0.748804 0.000901 Li\n0.499523 0.079837 0.343806 Li\n0.493202 0.407588 0.658741 Li\n0.498739 0.251195 -0.000901 Li\n0.506798 0.592411 0.341259 Li\n0.500476 0.920162 0.656194 Li\n0.000000 -0.000000 0.500000 Li\n-0.001340 0.328983 0.826372 Mn\n0.000451 0.164498 0.170910 Mn\n0.001340 0.671017 0.173629 Mn\n-0.000450 0.835502 0.829091 Mn\n0.000000 0.500000 0.500000 Mn\n0.231578 0.774751 0.408763 O\n0.779185 0.549440 0.921804 O\n0.768105 0.876791 0.239815 O\n0.768421 0.225248 0.591237 O\n0.774487 0.049293 0.918744 O\n0.771992 0.380592 0.253108 O\n0.771737 0.704473 0.592871 O\n0.225512 0.950706 0.081257 O\n0.228262 0.295526 0.407130 O\n0.228008 0.619407 0.746892 O\n0.220814 0.450559 0.078196 O\n0.231894 0.123208 0.760185 O\n",
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{
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"created_at": "2022-09-04T14:37:06.595619Z",
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"structure_string": "Hf1 H8 C6 O4\n1.0\n3.801668 -0.119869 0.323700\n-1.201147 4.296323 -1.380396\n-0.081050 0.067975 9.676806\nHf H C O\n1 8 6 4\ndirect\n0.021146 0.872656 0.691388 Hf\n0.769566 0.893519 0.085106 H\n0.294797 0.803221 0.117010 H\n0.789827 0.418569 0.148256 H\n0.305764 0.273229 0.144818 H\n0.048486 0.007797 0.328951 H\n0.660917 0.142794 0.352550 H\n0.241180 0.652153 0.364781 H\n0.586658 0.509461 0.398264 H\n0.517357 0.695375 0.078452 C\n0.537993 0.490824 0.173967 C\n0.525051 0.651125 0.335809 C\n0.870364 0.113996 0.546262 C\n0.782247 0.985978 0.384896 C\n0.428835 0.530402 0.920779 C\n0.196915 0.254829 0.886097 O\n0.963602 0.438679 0.585985 O\n0.573020 -0.009676 0.636911 O\n0.568307 0.681232 0.829254 O\n",
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"formula_full": "H28 C20",
"formula_reduced": "H7C5",
"formula_anonymous": "A5B7",
"energy_above_hull": 4.890750833333334,
"spacegroup": 14
}
]
}