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{
"id": "jvasp-112219",
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"structure_string": "Sn2 H24 C12 F4\n1.0\n4.255063 -0.011613 -0.528401\n-1.894379 4.240574 -0.134204\n-0.360494 -0.406859 19.532777\nSn H C F\n2 24 12 4\ndirect\n0.932657 0.507796 0.526903 Sn\n0.808104 0.017685 0.024625 Sn\n0.490161 0.994471 0.898581 H\n0.325488 0.619861 0.930869 H\n0.834061 0.526979 0.900750 H\n0.970357 0.881021 0.861139 H\n0.353885 0.251720 0.395998 H\n0.142900 0.628893 0.403953 H\n0.857478 0.807434 0.418784 H\n0.753865 0.455692 0.274924 H\n0.472757 0.612789 0.301156 H\n0.260017 0.914000 0.250586 H\n0.979082 0.071827 0.276592 H\n0.641400 0.100682 0.371206 H\n0.267995 0.314867 0.816146 H\n0.639998 0.383781 0.778770 H\n0.978206 0.318774 0.689467 H\n0.377759 0.419073 0.661290 H\n0.934047 0.806111 0.646412 H\n0.380289 0.273647 0.155642 H\n0.358672 0.939284 0.626068 H\n0.094047 0.426668 0.180116 H\n0.589960 0.901627 0.147061 H\n0.872292 0.718084 0.133456 H\n0.248416 0.810697 0.775298 H\n0.645973 0.907900 0.745995 H\n0.520533 0.396644 0.298865 C\n0.741011 0.685693 0.873192 C\n0.892320 0.586170 0.419050 C\n0.590080 0.314685 0.373098 C\n0.560871 0.810797 0.920273 C\n0.212624 0.130362 0.252747 C\n0.143894 0.211902 0.178448 C\n0.215961 0.521176 0.682575 C\n0.407864 0.706926 0.753596 C\n0.840850 0.940775 0.132570 C\n0.127831 0.728846 0.631701 C\n0.505947 0.503873 0.804612 C\n0.998770 0.497134 0.026461 F\n0.733456 0.032136 0.529101 F\n0.392125 0.399759 0.527096 F\n0.337903 0.128643 0.022080 F\n",
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{
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"structure_string": "C6 N2\n1.0\n3.439255 0.000000 -0.000000\n0.000000 3.439255 0.000000\n-0.000000 0.000000 6.157173\nC N\n6 2\ndirect\n0.000000 0.000000 0.200873 C\n0.000000 0.000000 0.799127 C\n0.000000 0.499999 0.500000 C\n0.499999 0.000000 0.500000 C\n0.499999 0.499999 0.385296 C\n0.499999 0.499999 0.614704 C\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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},
{
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"created_at": "2022-09-04T14:37:50.478303Z",
"updated_at": "2022-09-04T14:37:50.478314Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.258250 0.055769 -0.211701\n-1.729121 4.304232 -0.091547\n0.194417 -0.015877 19.019004\nSn H C F\n2 24 12 4\ndirect\n0.920785 0.984456 0.476282 Sn\n0.383484 0.829000 0.960756 Sn\n0.519507 0.614505 0.082416 H\n0.078987 0.479804 0.061731 H\n0.079259 0.014568 0.099005 H\n0.508144 0.128267 0.125805 H\n0.365388 0.185292 0.673014 H\n0.282384 0.407925 0.565524 H\n0.868061 0.272812 0.595700 H\n0.711828 0.638442 0.637857 H\n0.755037 0.941966 0.699315 H\n0.777595 0.440297 0.749705 H\n0.172214 0.525680 0.713156 H\n0.317878 0.883429 0.611224 H\n0.364560 0.700861 0.212156 H\n0.936067 0.587588 0.184647 H\n0.223562 0.796734 0.337894 H\n0.794534 0.682959 0.311200 H\n0.783504 0.196979 0.354404 H\n-0.008004 0.935688 0.821414 H\n0.224092 0.331908 0.374917 H\n0.394896 0.022966 0.788482 H\n0.452333 0.553830 0.840930 H\n0.026961 0.423425 0.864726 H\n0.366245 0.223314 0.252157 H\n0.937670 0.109830 0.224714 H\n0.892068 0.805976 0.675724 C\n0.271241 0.926349 0.119425 C\n0.073181 0.200718 0.579530 C\n0.182459 0.019090 0.635252 C\n0.309169 0.687287 0.067266 C\n0.000468 0.632745 0.733855 C\n0.165093 0.830055 0.800774 C\n0.031486 0.884860 0.317481 C\n0.129408 0.020955 0.245348 C\n0.248051 0.630509 0.855838 C\n0.993913 0.124307 0.369582 C\n0.172948 0.789864 0.191510 C\n0.911767 0.930241 0.960302 F\n0.392889 0.882673 0.476744 F\n0.750091 0.515593 0.476317 F\n0.554993 0.297879 0.960952 F\n",
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{
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"structure_string": "Na3 Sb1 Cl6\n1.0\n6.461020 -0.000000 3.730272\n2.153673 6.091508 3.730272\n-0.000000 -0.000000 7.460543\nNa Sb Cl\n3 1 6\ndirect\n0.750000 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750429 0.249571 0.249571 Cl\n0.249571 0.249571 0.750428 Cl\n0.249571 0.750429 0.750428 Cl\n0.249571 0.750429 0.249571 Cl\n0.750429 0.249571 0.750428 Cl\n0.750428 0.750429 0.249571 Cl\n",
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{
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"structure_string": "Be1 Si1 Cl1\n1.0\n1.503064 -2.603382 -0.000000\n1.503064 2.603382 0.000000\n0.000000 0.000000 6.746938\nBe Si Cl\n1 1 1\ndirect\n0.000000 0.000000 0.963852 Be\n0.666666 0.333332 0.253243 Si\n0.333332 0.666666 0.782905 Cl\n",
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{
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"structure_string": "Cd1 H12 C8 O4\n1.0\n3.772675 0.036518 -0.108410\n-1.897997 4.200704 -0.938773\n0.021858 -1.403808 13.343596\nCd H C O\n1 12 8 4\ndirect\n0.741662 0.877896 0.182007 Cd\n0.131325 0.861461 0.513509 H\n0.334619 0.493258 0.933391 H\n0.849115 0.423699 0.906105 H\n0.304986 0.177667 0.725819 H\n-0.161163 0.177608 0.717246 H\n0.006146 0.566377 0.642404 H\n0.715463 0.939187 0.532281 H\n0.146556 0.879775 0.855409 H\n0.654585 0.811117 0.833033 H\n0.687750 0.246709 0.433804 H\n0.283591 0.336174 0.452678 H\n0.537138 0.559737 0.646004 H\n0.967612 0.269615 0.031083 C\n0.035724 0.307853 0.924385 C\n-0.046181 -0.010985 0.836398 C\n-0.003280 0.032158 0.728596 C\n0.831570 0.755772 0.529862 C\n0.588824 0.441990 0.439789 C\n0.578723 0.486252 0.332695 C\n-0.163289 0.708686 0.637370 C\n0.072711 0.523804 0.113495 O\n0.426879 0.235282 0.249150 O\n0.725721 0.777709 0.331221 O\n0.803377 0.979877 0.033302 O\n",
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{
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"structure_string": "Zn1 H6 C5 O4\n1.0\n4.400509 0.021239 0.531141\n2.052486 4.374434 0.467124\n0.127107 0.108510 7.429993\nZn H C O\n1 6 5 4\ndirect\n0.024048 -0.001278 0.258615 Zn\n0.576095 0.283490 0.577711 H\n0.872132 0.262060 0.718364 H\n0.208417 0.820083 0.650335 H\n0.007398 0.730738 0.953392 H\n0.510631 0.833761 0.776406 H\n0.231820 0.350889 0.879423 H\n0.872753 0.522237 0.470165 C\n0.682623 0.422420 0.629134 C\n0.409647 0.680957 0.737163 C\n0.257012 0.555887 0.909217 C\n0.485491 0.471677 0.059647 C\n0.082780 0.325537 0.361162 O\n0.825267 0.802370 0.456284 O\n0.454192 0.671815 0.166970 O\n0.723003 0.199892 0.063968 O\n",
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"structure_string": "K2 H2 O2\n1.0\n0.000000 3.936381 0.177735\n3.954284 0.000000 0.000000\n0.000000 -1.673170 -5.325356\nK H O\n2 2 2\ndirect\n0.143106 0.760039 0.281918 K\n0.856894 0.260040 0.718082 K\n0.466860 0.900869 0.935049 H\n0.533140 0.400870 0.064951 H\n0.389385 0.738512 0.791764 O\n0.610615 0.238513 0.208235 O\n",
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{
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"created_at": "2022-09-04T14:37:11.896775Z",
"updated_at": "2022-09-04T14:37:11.896796Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.404517 -0.019162 -0.533651\n-2.055420 4.372238 0.478473\n-0.125195 0.093724 7.428652\nZn H C O\n1 6 5 4\ndirect\n0.033732 0.742275 0.268011 Zn\n0.241986 0.390210 0.647170 H\n0.017490 0.010250 0.573317 H\n0.520138 0.907111 0.750352 H\n0.881971 0.478928 0.808146 H\n0.218463 0.921081 0.876503 H\n0.586437 0.457746 0.948895 H\n0.495269 0.269303 0.466970 C\n0.266996 0.185136 0.617446 C\n0.419515 0.060078 0.789570 C\n0.692607 0.318668 0.897490 C\n0.882586 0.218803 0.056482 C\n0.732832 0.541074 0.462669 O\n0.463780 0.069159 0.359625 O\n0.835205 0.938679 0.070284 O\n0.092399 0.415431 0.165573 O\n",
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{
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"created_at": "2022-09-04T14:35:56.264042Z",
"updated_at": "2022-09-04T14:35:56.264079Z",
"structure_string": "Mg6 Al1 Cr1\n1.0\n6.215806 0.004033 0.000000\n-3.104410 5.385062 0.000000\n0.000000 0.000000 4.891166\nMg Al Cr\n6 1 1\ndirect\n0.171021 0.842709 0.250000 Mg\n0.657291 0.328979 0.250000 Mg\n0.668114 0.831885 0.250000 Mg\n0.330677 0.662323 0.750001 Mg\n0.837677 0.169323 0.750001 Mg\n0.833627 0.666372 0.750001 Mg\n0.175893 0.324106 0.250000 Al\n0.325703 0.174297 0.750001 Cr\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mg",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Mg",
"density": 2.279277409034602,
"density_atomic": 0.04884577580554837,
"volume": 163.78079512642898,
"volume_molar": 12.328887525450968,
"formula_full": "Mg6 Al1 Cr1",
"formula_reduced": "Mg6AlCr",
"formula_anonymous": "ABC6",
"energy_above_hull": 0.2157168124999999,
"spacegroup": 38
}
]
}