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{
"id": "oqmd-21466",
"created_at": "2022-09-04T14:49:15.898429Z",
"updated_at": "2022-09-04T14:49:15.898450Z",
"structure_string": "Si20 H114 C38\n1.0\n9.428354 -0.151862 0.006579\n-4.833250 12.306910 0.156470\n-2.375388 -5.023128 13.472563\nC H Si\n38 114 20\ndirect\n0.988746 0.171940 0.041603 C\n0.338641 0.450400 0.046776 C\n0.289369 0.710314 0.076306 C\n0.433362 0.211881 0.087385 C\n0.990268 0.480257 0.141723 C\n0.713212 0.802810 0.175734 C\n0.417529 0.963344 0.176156 C\n0.062193 0.047038 0.181309 C\n0.667524 0.529676 0.192085 C\n0.114678 0.794903 0.213969 C\n0.795197 0.235940 0.233366 C\n0.485809 0.303539 0.315527 C\n0.863797 0.017050 0.363302 C\n0.019127 0.558123 0.366084 C\n0.844218 0.793503 0.383569 C\n0.095941 0.328518 0.412667 C\n0.471227 0.585550 0.422144 C\n0.315607 0.073716 0.425558 C\n0.678417 0.180094 0.467727 C\n0.321584 0.819905 0.532273 C\n0.684392 0.926284 0.574441 C\n0.528772 0.414449 0.577856 C\n0.904058 0.671482 0.587333 C\n0.155782 0.206496 0.616430 C\n0.980873 0.441878 0.633917 C\n0.136205 0.982950 0.636699 C\n0.514190 0.696460 0.684473 C\n0.204801 0.764059 0.766633 C\n0.885322 0.205097 0.786031 C\n0.332477 0.470323 0.807914 C\n0.937807 0.952962 0.818691 C\n0.582470 0.036656 0.823843 C\n0.286788 0.197189 0.824266 C\n0.009731 0.519742 0.858277 C\n0.566638 0.788118 0.912615 C\n0.710630 0.289686 0.923693 C\n0.661358 0.549600 0.953224 C\n0.011253 0.828059 0.958397 C\n0.630059 0.609841 0.003293 H\n0.958666 0.857099 0.015762 H\n0.238117 0.733685 0.016230 H\n0.341947 0.180401 0.016733 H\n0.864456 0.105977 0.023829 H\n0.369079 0.528526 0.025842 H\n0.208263 0.408002 0.033127 H\n0.985464 0.253109 0.038052 H\n0.403509 0.712204 0.067124 H\n0.207879 0.621295 0.067978 H\n0.548623 0.266082 0.078536 H\n0.044632 0.453052 0.084684 H\n0.442143 0.136343 0.101707 H\n0.335755 0.964299 0.113747 H\n0.866082 0.414022 0.120903 H\n0.681046 0.465792 0.133733 H\n0.121508 0.004549 0.137599 H\n0.986915 0.561700 0.139411 H\n0.618502 0.713530 0.140277 H\n0.678099 0.858165 0.141338 H\n0.025990 0.761332 0.141677 H\n0.755191 0.219765 0.153751 H\n0.527063 0.970829 0.154721 H\n0.933263 0.989561 0.155964 H\n0.824046 0.804738 0.159545 H\n0.731636 0.615352 0.186091 H\n0.449105 0.041095 0.239587 H\n0.741469 0.151778 0.244521 H\n0.075325 0.730617 0.251177 H\n0.113289 0.874899 0.258030 H\n0.106382 0.055905 0.258558 H\n0.727695 0.530033 0.263209 H\n0.745079 0.291238 0.271411 H\n0.495166 0.222211 0.311156 H\n0.831429 0.062651 0.316361 H\n0.607458 0.375271 0.345164 H\n0.313703 0.039050 0.348269 H\n0.896552 0.495313 0.357772 H\n0.015488 0.639581 0.363860 H\n0.780729 0.699125 0.365248 H\n0.989178 0.034352 0.368987 H\n0.419701 0.316974 0.369519 H\n0.961858 0.813579 0.369686 H\n0.665786 0.134213 0.390551 H\n0.466846 0.499085 0.411342 H\n0.049752 0.247234 0.429027 H\n0.307312 0.156414 0.436307 H\n0.227271 0.367760 0.436766 H\n0.208964 0.012012 0.437529 H\n0.857133 0.055532 0.437562 H\n0.091923 0.575407 0.439974 H\n0.597012 0.649996 0.453640 H\n0.058919 0.388472 0.458231 H\n0.864988 0.834416 0.463050 H\n0.681924 0.265312 0.472413 H\n0.406902 0.601036 0.476742 H\n0.205765 0.804634 0.487100 H\n0.794237 0.195367 0.512900 H\n0.593096 0.398964 0.523257 H\n0.318076 0.734689 0.527588 H\n0.135012 0.165583 0.536951 H\n0.941081 0.611528 0.541769 H\n0.402987 0.350005 0.546361 H\n0.908077 0.424592 0.560027 H\n0.142867 0.944468 0.562439 H\n0.791037 0.987990 0.562471 H\n0.772728 0.632239 0.563234 H\n0.692687 0.843586 0.563693 H\n0.950248 0.752765 0.570973 H\n0.533154 0.500914 0.588658 H\n0.334213 0.865787 0.609448 H\n0.038141 0.186420 0.630313 H\n0.580299 0.683027 0.630480 H\n0.010821 0.965648 0.631012 H\n0.219271 0.300875 0.634752 H\n0.984512 0.360418 0.636141 H\n0.103447 0.504687 0.642228 H\n0.686298 0.960950 0.651731 H\n0.392542 0.624730 0.654836 H\n0.168570 0.937348 0.683640 H\n0.504835 0.777789 0.688845 H\n0.254922 0.708763 0.728588 H\n0.272306 0.469967 0.736792 H\n0.893618 0.944096 0.741442 H\n0.886712 0.125102 0.741970 H\n0.924675 0.269383 0.748823 H\n0.258531 0.848222 0.755479 H\n0.550896 0.958905 0.760414 H\n0.268363 0.384648 0.813908 H\n0.175954 0.195262 0.840456 H\n0.066736 0.010438 0.844036 H\n0.472935 0.029172 0.845278 H\n0.244809 0.780233 0.846249 H\n0.974010 0.238668 0.858323 H\n0.321900 0.141836 0.858661 H\n0.381498 0.286470 0.859724 H\n0.013085 0.438301 0.860590 H\n0.878492 0.995450 0.862400 H\n0.318955 0.534209 0.866267 H\n0.133917 0.585976 0.879096 H\n0.664244 0.035701 0.886252 H\n0.557858 0.863657 0.898293 H\n0.955368 0.546947 0.915316 H\n0.451378 0.733919 0.921465 H\n0.792120 0.378705 0.932021 H\n0.596492 0.287797 0.932877 H\n0.014535 0.746890 0.961947 H\n0.791735 0.591997 0.966873 H\n0.630921 0.471474 0.974158 H\n0.135541 0.894021 0.976171 H\n0.658052 0.819599 0.983266 H\n0.761883 0.266316 0.983770 H\n0.041334 0.142900 0.984238 H\n0.369943 0.390159 0.996707 H\n0.104980 0.193700 0.168889 Si\n0.446251 0.479991 0.178482 Si\n0.376354 0.294313 0.190665 Si\n0.318204 0.820132 0.196458 Si\n0.100204 0.493269 0.267482 Si\n0.021526 0.305738 0.277414 Si\n0.379230 0.596489 0.300908 Si\n0.734733 0.855658 0.312325 Si\n0.473499 0.799497 0.326878 Si\n0.493778 0.906041 0.490035 Si\n0.506222 0.093960 0.509964 Si\n0.526501 0.200504 0.673122 Si\n0.265267 0.144342 0.687675 Si\n0.620770 0.403511 0.699092 Si\n0.978475 0.694263 0.722586 Si\n0.899797 0.506731 0.732519 Si\n0.681795 0.179868 0.803542 Si\n0.623645 0.705687 0.809334 Si\n0.553748 0.520009 0.821518 Si\n0.895018 0.806299 0.831111 Si\n",
"nsites": 172,
"nelements": 3,
"elements": [
"C",
"H",
"Si"
],
"chemical_system": "C-H-Si",
"density": 1.2051125606104691,
"density_atomic": 0.11017136030586927,
"volume": 1561.2042868716114,
"volume_molar": 5.466158122474572,
"formula_full": "Si20 H114 C38",
"formula_reduced": "Si10(H3C)19",
"formula_anonymous": "A10B19C57",
"formation_energy": -0.171318690488349,
"spacegroup": 2
},
{
"id": "oqmd-27327",
"created_at": "2022-09-04T14:49:22.745995Z",
"updated_at": "2022-09-04T14:49:22.746017Z",
"structure_string": "Ti26 Si62 Ni80\n1.0\n17.052680 0.000044 0.000000\n-8.526302 14.768076 0.000000\n0.000000 0.000000 7.821922\nNi Si Ti\n80 62 26\ndirect\n0.766073 0.084515 0.000000 Ni\n0.318447 0.084547 0.000000 Ni\n0.543395 0.086792 0.000000 Ni\n0.915485 0.233927 0.000000 Ni\n0.318463 0.233952 0.000000 Ni\n0.084547 0.318447 0.000000 Ni\n0.233953 0.318463 0.000000 Ni\n0.666662 0.333338 0.000000 Ni\n0.543432 0.456568 0.000000 Ni\n0.913207 0.456604 0.000000 Ni\n0.086793 0.543396 0.000000 Ni\n0.456568 0.543432 0.000000 Ni\n0.333338 0.666662 0.000000 Ni\n0.766048 0.681537 0.000000 Ni\n0.915453 0.681553 0.000000 Ni\n0.681537 0.766048 0.000000 Ni\n0.084515 0.766073 0.000000 Ni\n0.456604 0.913208 0.000000 Ni\n0.681553 0.915454 0.000000 Ni\n0.233926 0.915485 0.000000 Ni\n0.658875 0.105376 0.224369 Ni\n0.446477 0.105380 0.224369 Ni\n0.894624 0.341124 0.224369 Ni\n0.105380 0.446477 0.224369 Ni\n0.894621 0.553524 0.224369 Ni\n0.105376 0.658876 0.224369 Ni\n0.553523 0.894621 0.224369 Ni\n0.341125 0.894624 0.224369 Ni\n0.446527 0.341148 0.224400 Ni\n0.341148 0.446528 0.224400 Ni\n0.658851 0.553472 0.224400 Ni\n0.553473 0.658852 0.224400 Ni\n0.910658 0.089341 0.238537 Ni\n0.089342 0.910659 0.238537 Ni\n0.178749 0.089378 0.238554 Ni\n0.089378 0.178749 0.238554 Ni\n0.910622 0.821251 0.238554 Ni\n0.821251 0.910622 0.238554 Ni\n0.737743 0.262257 0.344717 Ni\n0.262257 0.737743 0.344717 Ni\n0.524522 0.262261 0.344738 Ni\n0.737738 0.475478 0.344738 Ni\n0.262262 0.524522 0.344738 Ni\n0.475478 0.737739 0.344738 Ni\n0.580806 0.000000 0.500000 Ni\n0.857826 0.142173 0.500000 Ni\n0.284364 0.142179 0.500000 Ni\n0.142179 0.284364 0.500000 Ni\n0.000000 0.419192 0.500000 Ni\n0.419215 0.419215 0.500000 Ni\n0.580785 0.580786 0.500000 Ni\n0.000000 0.580808 0.500000 Ni\n0.857821 0.715636 0.500000 Ni\n0.715636 0.857821 0.500000 Ni\n0.142174 0.857827 0.500000 Ni\n0.419194 0.000000 0.500000 Ni\n0.524522 0.262261 0.655262 Ni\n0.737738 0.475478 0.655262 Ni\n0.262262 0.524522 0.655262 Ni\n0.475478 0.737739 0.655262 Ni\n0.737743 0.262257 0.655283 Ni\n0.262257 0.737743 0.655283 Ni\n0.178749 0.089378 0.761447 Ni\n0.089378 0.178749 0.761447 Ni\n0.910622 0.821251 0.761447 Ni\n0.821251 0.910622 0.761447 Ni\n0.910658 0.089341 0.761462 Ni\n0.089342 0.910659 0.761462 Ni\n0.446527 0.341148 0.775600 Ni\n0.341148 0.446528 0.775600 Ni\n0.658851 0.553472 0.775600 Ni\n0.553473 0.658852 0.775600 Ni\n0.446477 0.105380 0.775630 Ni\n0.105380 0.446477 0.775630 Ni\n0.894621 0.553524 0.775630 Ni\n0.553523 0.894621 0.775630 Ni\n0.658875 0.105376 0.775632 Ni\n0.894624 0.341124 0.775632 Ni\n0.105376 0.658876 0.775632 Ni\n0.341125 0.894624 0.775632 Ni\n0.385649 0.000000 0.000000 Si\n0.159795 0.000000 0.000000 Si\n0.000000 0.159795 0.000000 Si\n0.159816 0.159816 0.000000 Si\n0.000000 0.385649 0.000000 Si\n0.385654 0.385654 0.000000 Si\n0.614346 0.614346 0.000000 Si\n0.000000 0.614352 0.000000 Si\n0.840184 0.840184 0.000000 Si\n0.000000 0.840205 0.000000 Si\n0.840206 0.000000 0.000000 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Si\n0.000000 0.855770 0.500000 Si\n0.284244 0.872054 0.500000 Si\n0.587812 0.872060 0.500000 Si\n0.144230 0.000000 0.500000 Si\n0.500000 0.500001 0.739497 Si\n0.500000 0.000000 0.739511 Si\n0.000000 0.500000 0.739511 Si\n0.355566 0.177791 0.765588 Si\n0.177791 0.355566 0.765588 Si\n0.822210 0.644434 0.765588 Si\n0.644435 0.822209 0.765588 Si\n0.822218 0.177783 0.765593 Si\n0.177783 0.822217 0.765593 Si\n0.605664 0.211338 0.818024 Si\n0.788662 0.394336 0.818024 Si\n0.211338 0.605664 0.818024 Si\n0.394336 0.788662 0.818024 Si\n0.605668 0.394333 0.818027 Si\n0.394333 0.605667 0.818027 Si\n0.756195 0.243806 0.000000 Ti\n0.487616 0.243824 0.000000 Ti\n0.243824 0.487616 0.000000 Ti\n0.756176 0.512384 0.000000 Ti\n0.512384 0.756176 0.000000 Ti\n0.243805 0.756194 0.000000 Ti\n0.270254 0.000000 0.305242 Ti\n0.000000 0.270254 0.305242 Ti\n0.000000 0.729746 0.305242 Ti\n0.729746 0.000000 0.305242 Ti\n0.270268 0.270269 0.305261 Ti\n0.729731 0.729731 0.305261 Ti\n0.000000 0.000000 0.328144 Ti\n0.576842 0.153686 0.500000 Ti\n0.846314 0.423158 0.500000 Ti\n0.576839 0.423160 0.500000 Ti\n0.423160 0.576840 0.500000 Ti\n0.153686 0.576842 0.500000 Ti\n0.423158 0.846314 0.500000 Ti\n0.000000 0.000000 0.671857 Ti\n0.270268 0.270269 0.694737 Ti\n0.729731 0.729731 0.694737 Ti\n0.270254 0.000000 0.694759 Ti\n0.000000 0.270254 0.694759 Ti\n0.000000 0.729746 0.694759 Ti\n0.729746 0.000000 0.694759 Ti\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ni",
"Si",
"Ti"
],
"chemical_system": "Ni-Si-Ti",
"density": 6.475211879622275,
"density_atomic": 0.08528616628492282,
"volume": 1969.8388064337184,
"volume_molar": 7.0610991469370505,
"formula_full": "Ti26 Si62 Ni80",
"formula_reduced": "Ti13Si31Ni40",
"formula_anonymous": "A13B31C40",
"formation_energy": -0.706563701597874,
"spacegroup": 191
},
{
"id": "oqmd-20223",
"created_at": "2022-09-04T14:49:14.282073Z",
"updated_at": "2022-09-04T14:49:14.282101Z",
"structure_string": "Li4 Si12 H108 C36 N8\n1.0\n8.122273 -0.043279 0.004956\n-3.883720 8.140761 -0.032386\n-0.735921 -4.754512 19.883251\nC H Li N Si\n36 108 4 8 12\ndirect\n0.592983 0.719397 0.012761 C\n0.797719 0.210532 0.035115 C\n0.175560 0.499091 0.089397 C\n0.822682 0.640176 0.108374 C\n0.363046 0.044340 0.136231 C\n0.660319 0.885466 0.160073 C\n0.909592 0.348873 0.188077 C\n0.415645 0.390760 0.196325 C\n0.122463 0.087298 0.242548 C\n0.253521 0.769702 0.258960 C\n0.724423 0.758773 0.303416 C\n0.641018 0.178840 0.315618 C\n0.426994 0.479129 0.361401 C\n0.062371 0.585450 0.362272 C\n0.195663 0.957800 0.393791 C\n0.968444 0.217481 0.409194 C\n0.760081 0.764587 0.451649 C\n0.706403 0.355829 0.465049 C\n0.293594 0.644172 0.534955 C\n0.239899 0.235407 0.548355 C\n0.031566 0.782536 0.590810 C\n0.804328 0.042200 0.606209 C\n0.937628 0.414560 0.637727 C\n0.572992 0.520859 0.638602 C\n0.358986 0.821170 0.684383 C\n0.275569 0.241209 0.696584 C\n0.746480 0.230308 0.741036 C\n0.877541 0.912693 0.757448 C\n0.584353 0.609235 0.803672 C\n0.090420 0.651129 0.811926 C\n0.339686 0.114526 0.839930 C\n0.636955 0.955659 0.863763 C\n0.177334 0.359819 0.891626 C\n0.824454 0.500919 0.910604 C\n0.202278 0.789477 0.964886 C\n0.407024 0.280609 0.987242 C\n0.545448 0.812344 0.004169 H\n0.151062 0.807298 0.013683 H\n0.468882 0.608752 0.018423 H\n0.355512 0.321518 0.033100 H\n0.742830 0.302306 0.034895 H\n0.169875 0.491420 0.034970 H\n0.682231 0.090986 0.039361 H\n0.908061 0.613636 0.071730 H\n0.435307 0.087280 0.093853 H\n0.698162 0.520703 0.105545 H\n0.315275 0.524321 0.108469 H\n0.155774 0.609477 0.113211 H\n0.282357 0.905980 0.122445 H\n0.629752 0.983121 0.146417 H\n0.480587 0.432931 0.152783 H\n0.901551 0.679004 0.158744 H\n0.529078 0.783852 0.166966 H\n0.471701 0.076479 0.177659 H\n0.864542 0.448181 0.190179 H\n0.793986 0.235961 0.196910 H\n0.751460 0.940928 0.208147 H\n0.364263 0.480019 0.219629 H\n0.030769 0.950436 0.228297 H\n0.020478 0.393713 0.230181 H\n0.524907 0.400873 0.232754 H\n0.281965 0.664319 0.235156 H\n0.116055 0.741714 0.235434 H\n0.355327 0.884580 0.246207 H\n0.632460 0.721006 0.256378 H\n0.038759 0.151895 0.260117 H\n0.658822 0.084621 0.277256 H\n0.223923 0.111211 0.285101 H\n0.812269 0.693927 0.295278 H\n0.720484 0.303415 0.304585 H\n0.494160 0.149031 0.309436 H\n0.814529 0.895856 0.312794 H\n0.310778 0.434232 0.321638 H\n0.932057 0.570689 0.337352 H\n0.075993 0.470734 0.340652 H\n0.500653 0.402692 0.347279 H\n0.010433 0.180366 0.360621 H\n0.060507 0.935470 0.370732 H\n0.295152 0.086803 0.392132 H\n0.369096 0.452025 0.407994 H\n0.048537 0.589237 0.415724 H\n0.063354 0.351510 0.430702 H\n0.849471 0.703403 0.438677 H\n0.990985 0.144799 0.442635 H\n0.181812 0.949770 0.446606 H\n0.579291 0.367102 0.453471 H\n0.821714 0.478884 0.464986 H\n0.850007 0.901541 0.467704 H\n0.286143 0.658925 0.482809 H\n0.696039 0.718569 0.494931 H\n0.303937 0.281428 0.505073 H\n0.713846 0.341080 0.517196 H\n0.149966 0.098453 0.532298 H\n0.178276 0.521122 0.535021 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H\n0.470928 0.216146 0.833034 H\n0.098465 0.320986 0.841256 H\n0.519417 0.567076 0.847216 H\n0.370262 0.016866 0.853580 H\n0.717657 0.094016 0.877548 H\n0.844236 0.390531 0.886790 H\n0.684741 0.475690 0.891533 H\n0.301851 0.479289 0.894454 H\n0.564704 0.912716 0.906141 H\n0.091953 0.386357 0.928268 H\n0.317776 0.909023 0.960645 H\n0.830141 0.508588 0.965031 H\n0.257170 0.697705 0.965111 H\n0.644486 0.678486 0.966900 H\n0.531120 0.391253 0.981577 H\n0.848936 0.192714 0.986318 H\n0.454566 0.187668 0.995839 H\n0.159327 0.048800 0.021161 Li\n0.459266 0.109496 0.497083 Li\n0.540723 0.890499 0.502913 Li\n0.840667 0.951193 0.978835 Li\n0.955440 0.970742 0.068939 N\n0.073675 0.147586 0.106273 N\n0.468274 0.828094 0.393853 N\n0.577090 0.006090 0.432188 N\n0.422914 0.993912 0.567807 N\n0.531729 0.171906 0.606141 N\n0.926320 0.852420 0.893723 N\n0.044557 0.029255 0.931059 N\n0.771284 0.813814 0.090814 Si\n0.991474 0.298467 0.105817 Si\n0.234848 0.164844 0.169643 Si\n0.255345 0.787386 0.351942 Si\n0.591144 0.710085 0.375709 Si\n0.719172 0.175825 0.402875 Si\n0.280836 0.824189 0.597128 Si\n0.408839 0.289885 0.624289 Si\n0.744646 0.212619 0.648049 Si\n0.765149 0.835148 0.830347 Si\n0.008534 0.701531 0.894176 Si\n0.228725 0.186191 0.909188 Si\n",
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"elements": [
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"chemical_system": "C-H-Li-N-Si",
"density": 1.2902791244838354,
"density_atomic": 0.12822102763179882,
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"formula_full": "Li4 Si12 H108 C36 N8",
"formula_reduced": "LiSi3H27C9N2",
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{
"id": "oqmd-1338807",
"created_at": "2022-09-04T15:45:57.612925Z",
"updated_at": "2022-09-04T15:45:57.612952Z",
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{
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{
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"created_at": "2022-09-04T14:49:16.934389Z",
"updated_at": "2022-09-04T14:49:16.934412Z",
"structure_string": "Al8 H96 C24 N24\n1.0\n6.438892 5.338383 0.049686\n-6.438892 5.338383 -0.049686\n-2.055477 0.000000 15.406219\nAl C H N\n8 24 96 24\ndirect\n0.918863 0.805989 0.114095 Al\n0.434893 0.434893 0.250000 Al\n0.703049 0.703049 0.250000 Al\n0.805989 0.918863 0.385904 Al\n0.194010 0.081135 0.614096 Al\n0.296952 0.296952 0.750000 Al\n0.565106 0.565107 0.750000 Al\n0.081136 0.194009 0.885904 Al\n0.126998 0.187232 0.011766 C\n0.348345 0.569524 0.043192 C\n0.691594 0.104205 0.060450 C\n0.006793 0.433559 0.144683 C\n0.143395 0.856934 0.169782 C\n0.447153 0.254609 0.180007 C\n0.254608 0.447153 0.319993 C\n0.856934 0.143395 0.330218 C\n0.433559 0.006794 0.355317 C\n0.104205 0.691594 0.439550 C\n0.569525 0.348345 0.456807 C\n0.187232 0.126998 0.488234 C\n0.812766 0.873003 0.511766 C\n0.430476 0.651655 0.543192 C\n0.895794 0.308406 0.560450 C\n0.566440 0.993206 0.644683 C\n0.143067 0.856605 0.669783 C\n0.745392 0.552848 0.680007 C\n0.552848 0.745391 0.819993 C\n0.856606 0.143066 0.830218 C\n0.993206 0.566440 0.855317 C\n0.308405 0.895794 0.939551 C\n0.651656 0.430475 0.956808 C\n0.873002 0.812767 0.988235 C\n0.585353 0.131920 0.018545 H\n0.784089 0.082689 0.019401 H\n0.632319 0.434378 0.025279 H\n0.254985 0.178720 0.031580 H\n0.105389 0.301288 0.033761 H\n0.254736 0.645368 0.048180 H\n0.051367 0.087979 0.048685 H\n0.549308 0.746882 0.066168 H\n0.302045 0.444576 0.068587 H\n0.945964 0.419382 0.078726 H\n0.743935 0.211330 0.097071 H\n0.486879 0.301349 0.115559 H\n0.721129 0.552146 0.121138 H\n0.238285 0.882299 0.123506 H\n0.115127 0.529325 0.140172 H\n0.555323 0.979531 0.155851 H\n0.047624 0.318738 0.168927 H\n0.330661 0.170731 0.169669 H\n0.407707 0.718924 0.183485 H\n0.831172 0.008407 0.204914 H\n0.163433 0.964326 0.207997 H\n0.534394 0.178829 0.210764 H\n0.166092 0.750750 0.214082 H\n0.819651 0.371423 0.220543 H\n0.371423 0.819651 0.279457 H\n0.750749 0.166093 0.285918 H\n0.178829 0.534394 0.289236 H\n0.964326 0.163433 0.292004 H\n0.008406 0.831172 0.295086 H\n0.718923 0.407708 0.316515 H\n0.170732 0.330660 0.330331 H\n0.318739 0.047623 0.331074 H\n0.979531 0.555323 0.344149 H\n0.529326 0.115126 0.359827 H\n0.882300 0.238285 0.376495 H\n0.552146 0.721129 0.378862 H\n0.301348 0.486880 0.384441 H\n0.211330 0.743935 0.402929 H\n0.419381 0.945965 0.421274 H\n0.444576 0.302045 0.431413 H\n0.746882 0.549308 0.433832 H\n0.087978 0.051368 0.451315 H\n0.645369 0.254735 0.451820 H\n0.301288 0.105389 0.466240 H\n0.178720 0.254985 0.468420 H\n0.434377 0.632320 0.474720 H\n0.082689 0.784089 0.480600 H\n0.131921 0.585353 0.481456 H\n0.868081 0.414648 0.518545 H\n0.917312 0.215911 0.519401 H\n0.565622 0.367680 0.525279 H\n0.821280 0.745014 0.531580 H\n0.698710 0.894611 0.533761 H\n0.354632 0.745264 0.548181 H\n0.912022 0.948633 0.548685 H\n0.253117 0.450691 0.566167 H\n0.555425 0.697955 0.568587 H\n0.580618 0.054035 0.578726 H\n0.788670 0.256065 0.597071 H\n0.698652 0.513121 0.615559 H\n0.447855 0.278873 0.621138 H\n0.117701 0.761715 0.623505 H\n0.470675 0.884874 0.640172 H\n0.020467 0.444677 0.655851 H\n0.681261 0.952376 0.668927 H\n0.829269 0.669341 0.669669 H\n0.281076 0.592291 0.683485 H\n0.991595 0.168828 0.704915 H\n0.035673 0.836567 0.707997 H\n0.821171 0.465606 0.710764 H\n0.249251 0.833909 0.714082 H\n0.628577 0.180349 0.720543 H\n0.180350 0.628577 0.779457 H\n0.833908 0.249251 0.785917 H\n0.465606 0.821171 0.789236 H\n0.836567 0.035673 0.792004 H\n0.168828 0.991595 0.795085 H\n0.592291 0.281076 0.816515 H\n0.669340 0.829269 0.830331 H\n0.952376 0.681261 0.831073 H\n0.444677 0.020468 0.844148 H\n0.884873 0.470676 0.859827 H\n0.761716 0.117700 0.876495 H\n0.278873 0.447855 0.878862 H\n0.513120 0.698653 0.884442 H\n0.256065 0.788671 0.902929 H\n0.054036 0.580617 0.921274 H\n0.697955 0.555424 0.931413 H\n0.450691 0.253117 0.933832 H\n0.948633 0.912022 0.951316 H\n0.745264 0.354633 0.951820 H\n0.894611 0.698710 0.966239 H\n0.745015 0.821280 0.968421 H\n0.367679 0.565622 0.974720 H\n0.215912 0.917311 0.980600 H\n0.414649 0.868081 0.981456 H\n0.503695 0.627809 0.088942 N\n0.639244 0.958354 0.115526 N\n0.812223 0.598622 0.167165 N\n0.773743 0.910355 0.171186 N\n0.486800 0.639283 0.179569 N\n0.902045 0.474978 0.205026 N\n0.474978 0.902045 0.294974 N\n0.639283 0.486799 0.320431 N\n0.910356 0.773742 0.328815 N\n0.598622 0.812223 0.332836 N\n0.958353 0.639245 0.384474 N\n0.627809 0.503695 0.411057 N\n0.372189 0.496304 0.588943 N\n0.041647 0.360754 0.615526 N\n0.401378 0.187778 0.667164 N\n0.089645 0.226258 0.671185 N\n0.360718 0.513201 0.679569 N\n0.525024 0.097955 0.705026 N\n0.097957 0.525022 0.794973 N\n0.513201 0.360717 0.820431 N\n0.226258 0.089645 0.828814 N\n0.187778 0.401378 0.832836 N\n0.360755 0.041646 0.884474 N\n0.496304 0.372190 0.911057 N\n",
"nsites": 152,
"nelements": 4,
"elements": [
"Al",
"C",
"H",
"N"
],
"chemical_system": "Al-C-H-N",
"density": 1.4676069744083011,
"density_atomic": 0.1433671876447164,
"volume": 1060.2147011258733,
"volume_molar": 4.200501425000881,
"formula_full": "Al8 H96 C24 N24",
"formula_reduced": "AlH12(CN)3",
"formula_anonymous": "AB3C3D12",
"formation_energy": -0.167889012683717,
"spacegroup": 15
}
]
}