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{
"id": "jvasp-101932",
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"structure_string": "Mg2 H12 C10 O8\n1.0\n6.171692 -0.102156 1.107783\n1.164972 6.540657 0.596264\n0.023679 0.244495 7.448251\nMg H C O\n2 12 10 8\ndirect\n0.032485 0.883003 0.570051 Mg\n0.523060 0.808227 0.692154 Mg\n0.084781 0.228348 0.114562 H\n0.399902 0.317278 0.108705 H\n0.797426 0.371748 0.562168 H\n0.619614 0.464381 0.125611 H\n0.547583 0.742664 0.269247 H\n0.348334 0.953507 0.213919 H\n0.003939 0.478371 0.937232 H\n0.227714 0.626089 0.147938 H\n0.823312 0.714993 0.966782 H\n-0.022228 0.784203 0.218401 H\n0.863472 0.266370 0.877816 H\n0.584723 0.995131 0.297893 H\n0.564809 0.350102 0.060047 C\n0.048586 0.636249 0.165681 C\n0.694737 0.244126 -0.069884 C\n0.969866 0.464870 0.301322 C\n0.461018 0.892754 0.311208 C\n0.009001 0.257724 0.256733 C\n-0.009856 0.634334 0.974572 C\n0.616351 0.089696 0.846757 C\n0.862534 0.499849 0.476508 C\n0.275704 0.329966 0.596389 C\n0.828311 0.673792 0.548426 O\n0.348164 0.871700 0.494635 O\n0.432205 0.338176 0.490977 O\n0.425881 0.041277 0.886523 O\n0.130657 0.737178 0.832439 O\n0.753836 -0.005651 0.720414 O\n0.968327 0.103555 0.366113 O\n0.351188 0.601448 0.827357 O\n",
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{
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"structure_string": "Li2 Mg1 Si1\n1.0\n3.184596 3.184596 -0.000000\n3.184596 -0.000000 -3.184596\n0.000000 3.184596 -3.184596\nLi Mg Si\n2 1 1\ndirect\n0.500001 0.500001 0.500001 Li\n0.750001 0.750001 0.750001 Li\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Si\n",
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{
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"created_at": "2022-09-04T14:36:39.291897Z",
"updated_at": "2022-09-04T14:36:39.291907Z",
"structure_string": "H4 C9 S3 O1\n1.0\n3.798052 -0.024261 0.006697\n0.405794 5.929130 0.004404\n-0.006390 -0.001722 9.709878\nH C S O\n4 9 3 1\ndirect\n0.092848 0.211078 0.331998 H\n0.298647 0.198687 0.795630 H\n0.300525 0.199035 0.076647 H\n0.090695 0.210686 0.540464 H\n0.805623 0.662792 0.436093 C\n0.099191 0.551461 0.810820 C\n0.911749 0.565702 0.304953 C\n0.911448 0.565664 0.567233 C\n0.099445 0.551464 0.061206 C\n0.058803 0.355820 0.607902 C\n0.166181 0.345732 0.124781 C\n0.164984 0.345545 0.747434 C\n0.060032 0.356033 0.264397 C\n0.894597 0.753911 0.166069 S\n0.895045 0.754039 0.705921 S\n0.592708 0.919784 0.436077 S\n0.212945 0.626523 0.935921 O\n",
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{
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"updated_at": "2022-09-04T14:38:43.116378Z",
"structure_string": "Ca2 O1\n1.0\n3.568201 0.000000 1.021586\n0.000000 3.837986 0.000000\n1.722121 0.000000 7.340884\nCa O\n2 1\ndirect\n0.016739 0.000000 -0.084225 Ca\n0.032982 0.000000 0.400366 Ca\n0.350280 0.000000 0.083859 O\n",
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},
{
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"created_at": "2022-09-04T14:36:18.406535Z",
"updated_at": "2022-09-04T14:36:18.406559Z",
"structure_string": "Na1 Mg6 C1\n1.0\n7.711422 0.210190 0.000000\n-3.673682 6.783380 0.000000\n0.000000 0.000000 3.323247\nNa Mg C\n1 6 1\ndirect\n0.138296 0.361704 0.250000 Na\n0.191399 0.967817 0.250000 Mg\n0.532183 0.308601 0.250000 Mg\n0.720183 0.779817 0.250000 Mg\n0.372768 0.778945 0.750001 Mg\n0.721055 0.127232 0.750001 Mg\n0.919878 0.580122 0.750001 Mg\n0.404240 0.095760 0.750001 C\n",
"nsites": 8,
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{
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"created_at": "2022-09-04T14:37:09.420765Z",
"updated_at": "2022-09-04T14:37:09.420786Z",
"structure_string": "C4 O8\n1.0\n4.771648 -0.000000 0.000000\n-0.000000 5.776692 0.000000\n0.000000 0.000000 6.230748\nC O\n4 8\ndirect\n0.500000 0.750000 0.852688 C\n0.000000 0.750000 0.352688 C\n0.000000 0.250000 0.647313 C\n0.500000 0.250000 0.147313 C\n0.704527 0.137476 0.146307 O\n0.295474 0.362524 0.146307 O\n0.795474 0.137476 0.646307 O\n0.204527 0.862523 0.353694 O\n0.204527 0.362524 0.646307 O\n0.795474 0.637476 0.353694 O\n0.704527 0.637476 0.853694 O\n0.295474 0.862523 0.853694 O\n",
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},
{
"id": "jvasp-71883",
"created_at": "2022-09-04T14:36:09.712265Z",
"updated_at": "2022-09-04T14:36:09.712293Z",
"structure_string": "Li2 Be1 Si1\n1.0\n-1.780433 1.780433 3.922937\n1.780433 -1.780433 3.922937\n1.780433 1.780433 -3.922937\nLi Be Si\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.749999 0.250000 0.499999 Be\n0.250000 0.749999 0.499999 Si\n",
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},
{
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"created_at": "2022-09-04T14:37:39.854786Z",
"updated_at": "2022-09-04T14:37:39.854805Z",
"structure_string": "H16 O4 F8\n1.0\n0.000000 3.381931 0.024882\n6.022140 0.000000 0.000000\n0.000000 -1.418091 -11.130511\nH O F\n16 4 8\ndirect\n0.176995 0.911894 0.308246 H\n0.444238 0.864616 0.120435 H\n0.555762 0.364616 0.379565 H\n0.444238 0.635384 0.620435 H\n0.243449 0.689940 0.950829 H\n0.756551 0.189940 0.549171 H\n0.756551 0.310060 0.049171 H\n0.243449 0.810060 0.450829 H\n0.555763 0.135384 0.879565 H\n0.103016 0.302430 0.653428 H\n0.103016 0.197570 0.153428 H\n0.896984 0.697570 0.346572 H\n0.176995 0.588106 0.808246 H\n0.823005 0.088106 0.691754 H\n0.823005 0.411894 0.191754 H\n0.896984 0.802430 0.846572 H\n0.045054 0.658754 0.876414 O\n0.954946 0.158754 0.623586 O\n0.045054 0.841246 0.376414 O\n0.954946 0.341246 0.123587 O\n0.451013 0.239641 0.941963 F\n0.326910 0.002412 0.199839 F\n0.673090 0.502412 0.300161 F\n0.673090 -0.002412 0.800161 F\n0.326910 0.497588 0.699839 F\n0.548987 0.760359 0.058037 F\n0.451013 0.260359 0.441963 F\n0.548987 0.739641 0.558037 F\n",
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{
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"created_at": "2022-09-04T14:36:01.989933Z",
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"structure_string": "Li4 H8 N4 O12\n1.0\n3.087080 0.000000 -1.016759\n0.000000 14.088070 0.000000\n-0.247602 0.000000 6.449941\nLi H N O\n4 8 4 12\ndirect\n0.392692 0.663419 0.145581 Li\n0.607308 0.163419 0.354419 Li\n0.607308 0.336581 0.854419 Li\n0.392693 0.836581 0.645581 Li\n0.061320 0.034556 0.258082 H\n0.938680 0.534556 0.241918 H\n0.938681 0.965444 0.741918 H\n0.061320 0.465444 0.758082 H\n0.906171 0.113679 0.062098 H\n0.093829 0.613679 0.437902 H\n0.093829 0.886321 0.937902 H\n0.906171 0.386321 0.562098 H\n0.744818 0.360142 0.271823 N\n0.255182 0.860142 0.228177 N\n0.255183 0.639858 0.728177 N\n0.744818 0.139858 0.771823 N\n0.596072 0.218157 0.679069 O\n0.403929 0.718157 0.820931 O\n0.403929 0.781843 0.320931 O\n0.596071 0.281843 0.179069 O\n0.815387 0.078716 0.644384 O\n0.184614 0.578716 0.855615 O\n0.184614 0.921284 0.355615 O\n0.815386 0.421284 0.144384 O\n0.020441 0.104093 0.226038 O\n0.979559 0.604093 0.273962 O\n0.979559 0.895907 0.773962 O\n0.020442 0.395907 0.726038 O\n",
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{
"id": "jvasp-112023",
"created_at": "2022-09-04T14:38:42.420293Z",
"updated_at": "2022-09-04T14:38:42.420318Z",
"structure_string": "Sn1 H26 C14 O4\n1.0\n4.887379 -0.044503 0.094296\n-1.684175 7.224405 -2.188321\n0.245814 -0.152236 10.493322\nSn H C O\n1 26 14 4\ndirect\n0.442992 0.373752 0.801068 Sn\n0.618276 0.599398 0.384907 H\n0.829424 0.390502 0.614930 H\n0.560349 0.502702 0.591079 H\n0.325898 0.528847 0.054216 H\n0.098690 0.300220 -0.005277 H\n0.471176 0.710942 0.291312 H\n0.497253 0.253613 0.534758 H\n0.483555 0.984267 0.494293 H\n0.822414 0.945977 0.447440 H\n0.808816 0.783809 0.624866 H\n0.482987 0.844285 0.678416 H\n0.183468 0.246219 0.408666 H\n0.461335 0.328177 0.043075 H\n0.813127 0.399297 0.365798 H\n0.766468 0.057292 0.273563 H\n0.451439 0.064241 0.094794 H\n0.445298 0.827456 0.062035 H\n0.338008 0.931502 0.865000 H\n0.902757 0.115166 0.130589 H\n0.012543 0.967310 0.938599 H\n0.204565 0.913530 0.270128 H\n0.365647 0.290005 0.268465 H\n0.065005 0.723742 0.446545 H\n0.196492 0.593602 0.530920 H\n0.008440 0.460668 0.234568 H\n0.932370 0.788603 0.149496 H\n0.174359 0.887122 0.930530 C\n0.028932 0.435990 0.331644 C\n0.309297 0.925227 0.069774 C\n0.097002 0.918575 0.181455 C\n0.963693 0.088256 0.221393 C\n0.187346 0.616909 0.432743 C\n0.154971 0.266053 0.310818 C\n0.038796 0.682886 0.869804 C\n0.622361 0.888699 0.487988 C\n0.483352 0.696995 0.392435 C\n0.845330 0.073089 0.716814 C\n0.602950 0.380311 0.610354 C\n0.314129 0.382609 -0.001234 C\n0.680707 0.885440 0.630636 C\n0.107763 0.116615 0.693905 O\n0.182999 0.576733 0.793015 O\n0.784291 0.628198 0.900004 O\n0.722173 0.177781 0.807483 O\n",
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{
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"updated_at": "2022-09-04T14:36:20.961321Z",
"structure_string": "H28 N4 O24\n1.0\n9.596275 0.000066 -0.014855\n0.001798 14.252735 -0.018568\n0.005491 0.003187 3.341468\nH N O\n28 4 24\ndirect\n0.497099 0.675721 0.027089 H\n0.737602 0.453661 0.834613 H\n0.689799 0.346758 0.867550 H\n0.658936 0.627559 0.998938 H\n0.874359 0.585161 0.915979 H\n0.809993 0.662084 0.620656 H\n0.127182 0.085184 0.583728 H\n0.191556 0.162062 0.879380 H\n0.342534 0.127619 0.500973 H\n0.311678 0.846715 0.632455 H\n0.131309 0.867709 0.261802 H\n0.263850 0.953621 0.665656 H\n0.566172 0.440758 0.273858 H\n0.410523 0.460950 0.404721 H\n0.870151 0.367782 0.238216 H\n0.019255 0.499980 0.353466 H\n0.894382 0.045012 0.489630 H\n-0.017808 -0.000074 0.146370 H\n0.590993 -0.039066 0.095439 H\n0.435377 0.940767 0.226487 H\n0.469626 0.071539 0.221654 H\n0.504327 0.175831 0.472951 H\n0.959863 0.821286 0.240857 H\n0.087794 0.792004 0.908215 H\n0.913714 0.292093 0.591581 H\n0.041608 0.321356 0.258838 H\n0.531904 0.571508 0.278531 H\n0.107149 0.544920 0.010221 H\n0.265011 0.337324 0.113295 N\n0.255707 0.675642 0.795403 N\n0.736466 0.837254 0.386569 N\n0.745760 0.175755 0.704265 N\n0.569732 0.638686 0.171615 O\n0.273735 0.900902 0.478522 O\n0.508405 0.482778 0.440608 O\n0.011435 0.527081 0.086192 O\n0.213767 0.103616 0.732922 O\n-0.009925 0.027137 0.413502 O\n0.493102 -0.017243 0.059642 O\n0.431754 0.138737 0.328402 O\n0.052432 0.846064 0.078708 O\n0.949055 0.346142 0.421206 O\n0.248509 0.411232 0.315758 O\n0.376588 0.314037 -0.042530 O\n0.723804 0.090850 0.631833 O\n0.752978 0.911187 0.184543 O\n0.155009 0.282160 0.068171 O\n0.351969 0.736859 0.859019 O\n0.649465 0.236972 0.640962 O\n0.846474 0.782046 0.431280 O\n0.137950 0.702924 0.659384 O\n0.863517 0.203026 0.840258 O\n0.624894 0.814009 0.542303 O\n0.787773 0.603634 0.766927 O\n0.277671 0.590745 0.867768 O\n0.727738 0.400949 0.021619 O\n",
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{
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"created_at": "2022-09-04T14:38:35.600875Z",
"updated_at": "2022-09-04T14:38:35.600894Z",
"structure_string": "K4 Na2 Al2 H12\n1.0\n5.701339 -0.000000 0.000000\n0.000000 5.701118 0.000000\n0.000000 0.000000 8.061765\nK Na Al H\n4 2 2 12\ndirect\n0.500000 0.000000 0.250003 K\n0.000000 0.500000 0.249996 K\n0.500000 0.000000 0.749996 K\n0.000000 0.500000 0.750003 K\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.720372 H\n0.000000 0.000000 0.779627 H\n0.279572 0.720280 0.500000 H\n0.220429 0.220280 0.000000 H\n0.720429 0.279721 0.500000 H\n0.779741 0.220449 0.000000 H\n0.220259 0.779551 0.000000 H\n0.279741 0.279551 0.500000 H\n0.000000 0.000000 0.220373 H\n0.720259 0.720449 0.500000 H\n0.779572 0.779721 0.000000 H\n0.500000 0.500000 0.279627 H\n",
"nsites": 20,
"nelements": 4,
"elements": [
"K",
"Na",
"Al",
"H"
],
"chemical_system": "Al-H-K-Na",
"density": 1.7010414350088534,
"density_atomic": 0.07632432401136344,
"volume": 262.0396611311268,
"volume_molar": 7.8901986201717325,
"formula_full": "K4 Na2 Al2 H12",
"formula_reduced": "K2NaAlH6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.70826178,
"spacegroup": 225
}
]
}