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{
"id": "jvasp-42235",
"created_at": "2022-09-04T14:36:16.507750Z",
"updated_at": "2022-09-04T14:36:16.507769Z",
"structure_string": "Fe6 O10 F2\n1.0\n0.000000 5.180159 -0.062529\n4.346541 0.000000 0.000000\n0.000000 -0.478972 -7.173165\nFe O F\n6 10 2\ndirect\n0.069111 0.474796 0.837653 Fe\n0.407914 0.512295 0.164119 Fe\n0.746883 0.515453 0.511109 Fe\n0.592086 0.012295 0.835881 Fe\n0.253117 0.015453 0.488891 Fe\n0.930890 0.974796 0.162347 Fe\n0.621098 0.804275 0.067493 O\n0.952198 0.808911 0.398289 O\n0.119351 0.685149 0.061830 O\n0.448601 0.698847 0.399845 O\n0.782892 0.694248 0.737625 O\n0.217108 0.194248 0.262375 O\n0.378902 0.304275 0.932507 O\n0.880650 0.185149 0.938171 O\n0.551399 0.198847 0.600156 O\n0.047803 0.308911 0.601712 O\n0.720425 0.306026 0.267125 F\n0.279576 0.806026 0.732876 F\n",
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{
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"structure_string": "H16 C18 O2\n1.0\n5.528287 -0.077377 -1.723620\n-1.243341 7.011789 -2.210805\n0.057396 0.023365 8.333612\nH C O\n16 18 2\ndirect\n0.723525 0.563217 0.075177 H\n0.446347 0.859056 0.825319 H\n0.946345 0.859055 0.325319 H\n0.834982 0.556384 0.382060 H\n0.054595 0.858109 0.629539 H\n0.554594 0.858110 0.129539 H\n0.218905 0.405886 0.211403 H\n0.718905 0.405886 0.711404 H\n0.334982 0.556385 0.882060 H\n0.087862 0.098255 0.907567 H\n0.489302 0.302792 0.227673 H\n-0.010699 0.302792 0.727673 H\n0.387564 0.047025 0.523561 H\n0.887565 0.047023 0.023560 H\n0.223525 0.563218 0.575178 H\n0.587860 0.098254 0.407568 H\n0.266357 0.878546 0.245309 C\n0.531506 0.793199 0.727666 C\n0.031505 0.793200 0.227667 C\n0.405755 0.627616 0.586383 C\n0.905753 0.627615 0.086382 C\n0.255474 0.220323 0.365610 C\n0.755474 0.220319 0.865611 C\n0.766358 0.878546 0.745309 C\n0.511865 0.541458 0.458818 C\n0.395288 0.062506 0.397932 C\n0.872171 0.793117 0.618060 C\n0.372170 0.793118 0.118061 C\n0.747859 0.624478 0.477750 C\n0.247858 0.624477 0.977750 C\n0.368599 0.364390 0.300946 C\n0.868602 0.364392 0.800947 C\n0.895289 0.062508 0.897933 C\n0.011865 0.541459 0.958818 C\n0.556643 0.229407 0.890489 O\n0.056641 0.229407 0.390489 O\n",
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{
"id": "jvasp-87136",
"created_at": "2022-09-04T14:36:08.203164Z",
"updated_at": "2022-09-04T14:36:08.203189Z",
"structure_string": "Mg4 Si8 O20\n1.0\n5.364399 0.000000 0.018543\n0.000000 6.970396 0.000000\n-0.029446 0.000000 7.682819\nMg Si O\n4 8 20\ndirect\n0.000090 0.847549 0.655915 Mg\n0.999909 0.347549 0.844085 Mg\n0.999909 0.152451 0.344085 Mg\n0.000091 0.652452 0.155914 Mg\n0.754986 0.000090 0.000023 Si\n0.245014 0.999910 0.999976 Si\n0.754986 0.499910 0.500023 Si\n0.245014 0.500091 0.499976 Si\n0.499924 0.114630 0.647221 Si\n0.499924 0.385370 0.147221 Si\n0.500076 0.885370 0.352778 Si\n0.500075 0.614630 0.852778 Si\n0.287483 0.000229 0.499632 O\n0.499857 0.153215 0.078802 O\n0.500143 0.653215 0.421198 O\n0.000139 0.152834 0.067936 O\n0.999861 0.652834 0.432064 O\n0.999860 0.847167 0.932064 O\n0.000139 0.347166 0.567936 O\n0.712516 0.500230 0.000368 O\n0.287483 0.499771 0.999632 O\n0.738513 0.619126 0.702458 O\n0.261893 0.880198 0.202115 O\n0.738107 0.380198 0.297884 O\n0.738107 0.119802 0.797885 O\n0.261892 0.619802 0.702115 O\n0.499857 0.346786 0.578802 O\n0.261486 0.119125 0.797542 O\n0.261487 0.380875 0.297542 O\n0.738513 0.880875 0.202458 O\n0.712516 0.999771 0.500368 O\n0.500142 0.846786 0.921198 O\n",
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"elements": [
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{
"id": "jvasp-54738",
"created_at": "2022-09-04T14:38:15.530019Z",
"updated_at": "2022-09-04T14:38:15.530047Z",
"structure_string": "Zn4 H8 O8\n1.0\n5.796284 0.000000 0.000000\n0.000000 5.938662 0.000000\n0.000000 0.000000 5.215924\nZn H O\n4 8 8\ndirect\n0.388872 0.099998 0.619778 Zn\n0.611127 0.599998 0.880221 Zn\n0.888872 0.400001 0.380221 Zn\n0.111127 0.900001 0.119778 Zn\n0.124699 0.774812 0.635196 H\n0.875300 0.274812 0.864802 H\n0.375301 0.225188 0.135197 H\n0.624698 0.725188 0.364803 H\n0.302359 0.571775 0.309468 H\n0.197641 0.428224 0.809468 H\n0.802358 0.928224 0.690531 H\n0.697641 0.071776 0.190531 H\n0.881062 0.413474 0.759247 O\n0.638811 0.878510 0.683273 O\n0.361189 0.378511 0.816725 O\n0.138811 0.621489 0.316726 O\n0.861188 0.121489 0.183274 O\n0.381062 0.086526 0.240752 O\n0.618937 0.586526 0.259248 O\n0.118937 0.913474 0.740752 O\n",
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"elements": [
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"density_atomic": 0.11139366074423765,
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"formula_full": "Zn4 H8 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 19
},
{
"id": "jvasp-112257",
"created_at": "2022-09-04T14:38:47.618807Z",
"updated_at": "2022-09-04T14:38:47.618828Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.559007 -0.043636 -0.292331\n-2.009738 4.217329 -0.790581\n0.245524 0.029155 7.481586\nZn H C O\n1 6 5 4\ndirect\n0.772871 0.679069 0.746637 Zn\n0.710134 0.217887 0.412106 H\n0.462270 0.801992 0.330409 H\n0.140277 0.223644 0.274130 H\n0.398051 0.444258 0.036702 H\n0.130092 0.889152 0.120848 H\n0.721499 0.542509 0.204524 H\n0.274667 0.034292 0.536711 C\n0.458617 0.034204 0.372616 C\n0.293535 0.110953 0.215365 C\n0.527547 0.339225 0.109501 C\n0.692125 0.212790 0.965775 C\n0.347630 0.288370 0.653470 O\n0.032671 0.769695 0.545559 O\n0.622027 0.915921 0.932497 O\n0.894049 0.406803 0.881859 O\n",
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"formula_full": "Zn1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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{
"id": "jvasp-112147",
"created_at": "2022-09-04T14:38:45.557553Z",
"updated_at": "2022-09-04T14:38:45.557585Z",
"structure_string": "Zr1 H6 C5 O4\n1.0\n3.450793 -0.032825 -0.138415\n-0.724061 4.595996 -1.250929\n0.218840 -0.152503 9.101403\nZr H C O\n1 6 5 4\ndirect\n0.171490 0.207740 0.278680 Zr\n0.756404 0.355739 0.968276 H\n0.223257 0.304529 0.910165 H\n0.905151 0.857752 0.687332 H\n0.451662 0.923733 0.745754 H\n0.602645 0.434409 0.705224 H\n0.070030 0.369048 0.652372 H\n0.521427 0.864692 0.507561 C\n0.677765 0.985616 0.670346 C\n0.132046 0.739920 0.942272 C\n0.833835 0.312316 0.722878 C\n0.977105 0.416223 0.892260 C\n0.599060 0.017246 0.409716 O\n0.304967 0.616076 0.467069 O\n0.107641 0.859998 0.085289 O\n0.700256 0.343289 0.217093 O\n",
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"elements": [
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{
"id": "jvasp-49197",
"created_at": "2022-09-04T14:37:17.911928Z",
"updated_at": "2022-09-04T14:37:17.911950Z",
"structure_string": "Li12 Zn2 O8\n1.0\n6.524001 0.000000 0.000000\n0.000000 6.524001 -0.000000\n0.000000 -0.000000 4.638904\nLi Zn O\n12 2 8\ndirect\n0.500000 0.000000 0.960092 Li\n0.282473 0.717527 0.500000 Li\n0.000000 0.500000 0.039907 Li\n0.217527 0.217527 0.000000 Li\n0.782473 0.782473 0.000000 Li\n0.717527 0.282473 0.500000 Li\n0.500000 0.000000 0.460092 Li\n0.282473 0.282473 0.500000 Li\n0.717527 0.717527 0.500000 Li\n0.782473 0.217527 0.000000 Li\n0.000000 0.500000 0.539907 Li\n0.217527 0.782473 0.000000 Li\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.764371 0.500000 0.779995 O\n0.235629 0.500000 0.779995 O\n0.000000 0.735629 0.279995 O\n0.735629 0.000000 0.720004 O\n0.500000 0.764371 0.220005 O\n0.500000 0.235629 0.220005 O\n0.000000 0.264371 0.279995 O\n0.264371 0.000000 0.720004 O\n",
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{
"id": "jvasp-112105",
"created_at": "2022-09-04T14:38:44.553347Z",
"updated_at": "2022-09-04T14:38:44.553375Z",
"structure_string": "Sn1 H14 C8 O6\n1.0\n5.232450 0.055293 -0.039729\n-0.380411 5.460621 -1.803360\n0.175931 -0.262598 9.186663\nSn H C O\n1 14 8 6\ndirect\n0.265714 0.332244 0.680772 Sn\n0.944842 0.310292 0.485309 H\n0.878873 0.377251 0.837346 H\n0.896820 0.424196 0.097039 H\n0.777715 0.859269 0.263559 H\n0.069357 0.767354 0.313820 H\n0.924192 0.809791 0.560749 H\n0.863653 0.335026 0.261271 H\n0.650863 0.074950 0.905932 H\n0.760940 0.928095 0.028768 H\n0.406959 0.065254 0.210104 H\n0.218208 0.120409 0.068128 H\n0.396275 0.498296 0.281947 H\n0.446947 0.501153 0.092306 H\n0.652506 0.615768 0.487035 H\n0.503770 0.412110 0.175112 C\n0.414203 0.137388 0.113421 C\n0.584656 0.977022 0.985011 C\n0.763444 0.777398 0.478375 C\n0.861146 0.729335 0.311646 C\n0.599848 0.993884 0.541532 C\n0.449787 0.746737 0.880615 C\n0.792802 0.462567 0.206830 C\n0.628157 0.191559 0.510101 O\n-0.007034 0.238663 0.806107 O\n0.130099 0.356797 0.487671 O\n0.580878 0.549127 0.815501 O\n0.215722 0.731309 0.844473 O\n0.416817 0.979319 0.636067 O\n",
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{
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"structure_string": "Ti1 H14 C8 O4\n1.0\n4.890404 -0.010637 0.419030\n0.836991 6.284288 -0.026966\n-0.111589 -0.209306 7.873858\nTi H C O\n1 14 8 4\ndirect\n0.256981 0.725943 0.208938 Ti\n0.967458 0.278209 0.821344 H\n0.283155 0.321262 0.296717 H\n0.453682 0.259476 0.890495 H\n0.378729 0.490932 0.777602 H\n-0.084038 0.010716 0.031692 H\n0.626634 0.303522 0.511754 H\n0.879132 0.514829 0.716535 H\n0.241792 0.927817 0.912577 H\n0.599521 0.895650 0.709235 H\n0.915290 -0.007150 0.642215 H\n0.221092 0.114839 0.092587 H\n0.921705 0.420856 0.315253 H\n0.144067 0.501681 0.471115 H\n0.326887 0.199387 0.586602 H\n0.807023 0.415961 0.819040 C\n0.529925 0.348117 0.783389 C\n0.538220 0.216503 0.616521 C\n0.699539 -0.009363 0.614484 C\n0.816264 0.541926 0.984929 C\n0.128485 0.458715 0.335988 C\n0.139316 0.975151 0.039307 C\n0.693379 0.888464 0.438904 C\n0.907779 0.866694 0.339141 O\n0.047550 0.580810 0.023784 O\n0.590334 0.604944 0.079130 O\n0.460026 0.838651 0.396167 O\n",
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{
"id": "jvasp-101910",
"created_at": "2022-09-04T14:37:13.574387Z",
"updated_at": "2022-09-04T14:37:13.574424Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.331670 0.000553 0.652302\n1.914625 4.419074 1.051339\n0.164967 -0.175734 7.493478\nZn H C O\n1 6 5 4\ndirect\n0.518107 0.279592 0.724520 Zn\n0.219836 0.630682 0.405074 H\n0.978795 0.025993 0.394373 H\n0.456491 0.110732 0.173247 H\n0.896611 0.565930 0.234817 H\n0.211047 -0.028441 0.088192 H\n0.650265 0.447557 0.133512 H\n0.424226 0.874688 0.523674 C\n0.235373 0.851491 0.380295 C\n0.397744 0.911561 0.185103 C\n0.712189 0.642591 0.132841 C\n0.908896 0.685366 0.948280 C\n0.607104 0.645256 0.626772 O\n0.398507 0.141825 0.529162 O\n0.868548 0.945228 0.858466 O\n0.128898 0.439477 0.900603 O\n",
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"formula_full": "Zn1 H6 C5 O4",
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{
"id": "jvasp-108792",
"created_at": "2022-09-04T14:38:13.477110Z",
"updated_at": "2022-09-04T14:38:13.477139Z",
"structure_string": "Cr2 Co2 B2\n1.0\n4.109241 0.012725 2.998663\n2.546392 3.228299 1.065673\n-0.002445 0.005031 4.064337\nCr Co B\n2 2 2\ndirect\n0.336962 0.663037 0.336963 Cr\n0.663037 0.336962 0.663038 Cr\n0.165676 0.165676 0.834325 Co\n0.834323 0.834323 0.165676 Co\n0.749999 0.749999 0.750000 B\n0.250000 0.250000 0.250000 B\n",
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{
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"created_at": "2022-09-04T14:38:04.196681Z",
"updated_at": "2022-09-04T14:38:04.196702Z",
"structure_string": "Li8 N3 O1\n1.0\n4.757046 -0.000000 0.000000\n-0.000000 4.757046 -0.000000\n0.000000 0.000000 4.757046\nLi N O\n8 3 1\ndirect\n0.257767 0.742234 0.257767 Li\n0.742234 0.257767 0.257767 Li\n0.742234 0.742234 0.742234 Li\n0.257767 0.257767 0.742234 Li\n0.257767 0.742234 0.742234 Li\n0.742234 0.257767 0.742234 Li\n0.742234 0.742234 0.257767 Li\n0.257767 0.257767 0.257767 Li\n0.000000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"N",
"O"
],
"chemical_system": "Li-N-O",
"density": 1.7515180657622658,
"density_atomic": 0.11147287264993161,
"volume": 107.64950893195953,
"volume_molar": 5.402337462776147,
"formula_full": "Li8 N3 O1",
"formula_reduced": "Li8N3O",
"formula_anonymous": "AB3C8",
"energy_above_hull": 2.3251627708333333,
"spacegroup": 221
}
]
}