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{
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{
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{
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"structure_string": "Al4 H12 O12\n1.0\n-4.271626 2.301107 4.737010\n4.447331 -2.393977 5.431589\n4.209207 2.498453 -6.446661\nAl H O\n4 12 12\ndirect\n0.472360 0.835363 0.303943 Al\n0.527703 0.164634 0.696076 Al\n-0.008911 0.670387 0.653933 Al\n0.008973 0.329610 0.346086 Al\n0.810101 0.598165 0.827051 H\n0.189960 0.401831 0.172968 H\n0.677155 0.908544 0.166937 H\n0.634985 0.829603 0.689313 H\n0.365079 0.170394 0.310707 H\n0.322907 0.091452 0.833082 H\n0.172615 0.714630 0.475048 H\n0.398875 0.465209 0.075101 H\n0.601188 0.534788 0.924919 H\n0.930147 0.943948 0.126401 H\n0.069916 0.056049 0.873618 H\n0.827448 0.285367 0.524971 H\n0.526800 0.189021 0.930496 O\n0.473264 0.810977 0.069524 O\n0.453140 0.867258 0.538988 O\n0.546923 0.132739 0.461031 O\n0.956914 0.388541 0.555356 O\n0.520013 0.438021 0.742315 O\n0.480050 0.561976 0.257704 O\n0.021821 0.057895 0.309677 O\n0.978243 0.942102 0.690343 O\n0.029666 0.283215 0.103583 O\n0.043150 0.611456 0.444664 O\n0.970399 0.716784 0.896437 O\n",
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{
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"structure_string": "Al8 H24 O24\n1.0\n8.764797 0.083939 -0.149935\n0.052043 5.036616 0.099372\n-0.176024 0.251858 9.361865\nAl H O\n8 24 24\ndirect\n0.388800 0.944142 0.492067 Al\n0.715571 0.038361 0.495117 Al\n0.877611 0.506376 0.497059 Al\n0.216959 0.454352 0.495863 Al\n0.769882 0.069963 0.003626 Al\n0.119381 0.016661 0.006520 Al\n0.282206 0.505872 -0.001683 Al\n0.612596 0.569166 0.995567 Al\n0.493546 0.205325 0.106083 H\n0.410754 0.880787 0.876648 H\n0.594452 0.210912 0.793422 H\n0.369438 0.878108 0.131624 H\n0.260267 0.185734 0.785771 H\n0.747062 0.360175 0.223547 H\n0.094852 0.716829 0.802707 H\n-0.091128 0.668645 0.109885 H\n0.605421 0.872530 0.211441 H\n0.217999 0.259016 0.212999 H\n0.913160 0.864967 0.242833 H\n0.767187 0.755004 0.793686 H\n0.648601 0.619871 0.627068 H\n0.957644 0.381826 0.916416 H\n0.034737 0.360545 0.289533 H\n0.600039 0.651063 0.387623 H\n0.505327 0.306893 0.596706 H\n0.139890 0.024162 0.607513 H\n0.052362 0.444436 0.693469 H\n0.396504 0.626286 0.707413 H\n0.873352 0.169673 0.718047 H\n0.230245 0.779401 0.288874 H\n0.426754 0.345114 0.318113 H\n0.974517 0.960030 0.418042 H\n0.111777 0.702613 0.907586 O\n0.950127 0.187370 0.911760 O\n0.768204 0.373967 0.114692 O\n0.757725 0.766671 0.899002 O\n0.153559 0.302049 0.125005 O\n0.267195 0.806435 0.116311 O\n0.638305 0.273860 0.883561 O\n0.429974 0.687257 0.883380 O\n0.460587 0.393784 0.105347 O\n0.934570 0.857365 0.129855 O\n0.746044 0.707828 0.614440 O\n0.884080 0.854542 0.393227 O\n0.231844 0.775345 0.395025 O\n0.867336 0.187661 0.613247 O\n0.389727 0.610635 0.601280 O\n0.720650 0.359551 0.391403 O\n0.235472 0.122802 0.608433 O\n0.540350 0.117940 0.605248 O\n0.564297 0.844080 0.385234 O\n0.037765 0.354005 0.394415 O\n0.063253 0.587909 0.620683 O\n0.263376 0.199079 0.892117 O\n0.347702 0.261897 0.376009 O\n0.611392 0.885729 0.104504 O\n",
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{
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"structure_string": "Al2 H2 O4\n1.0\n0.000000 3.820251 -0.018145\n3.899492 0.000000 0.000000\n0.000000 -0.018610 -3.921612\nAl H O\n2 2 4\ndirect\n0.000022 0.219286 0.238295 Al\n-0.000022 0.719285 0.761704 Al\n0.500022 0.449990 0.439771 H\n0.499978 0.949990 0.560227 H\n0.000004 0.227720 0.753101 O\n0.499986 0.745004 0.719387 O\n0.500014 0.245004 0.280611 O\n-0.000004 0.727720 0.246898 O\n",
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{
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"structure_string": "Al2 H6 O6\n1.0\n5.067890 -0.034187 -1.057695\n-2.661492 4.303333 0.680767\n-0.948624 0.126294 5.072438\nAl H O\n2 6 6\ndirect\n0.284753 0.625995 0.002365 Al\n0.607413 0.306731 0.000360 Al\n0.516045 -0.004705 0.608929 H\n0.157339 0.345581 0.588082 H\n0.909922 0.831662 0.772611 H\n0.184460 0.893410 0.240433 H\n0.730732 0.579079 0.425666 H\n0.955641 0.097427 0.221883 H\n0.503808 -0.012985 0.796586 O\n0.230955 0.335089 0.797392 O\n0.876674 0.620517 0.785048 O\n0.392084 0.942773 0.230827 O\n0.672879 0.604991 0.216713 O\n0.013811 0.314639 0.226787 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:37:33.665045Z",
"updated_at": "2022-09-04T14:37:33.665069Z",
"structure_string": "Al4 H12 O12\n1.0\n-4.196501 2.715938 4.463244\n4.729913 -2.043882 5.073098\n4.093071 2.126203 -5.712395\nAl H O\n4 12 12\ndirect\n0.458738 0.833258 0.286790 Al\n0.544411 0.154964 0.704724 Al\n0.959854 0.662412 0.617656 Al\n0.037083 0.329349 0.376376 Al\n0.829939 0.599230 0.850798 H\n0.164641 0.383494 0.139677 H\n0.503576 0.932098 0.014917 H\n0.683942 0.834873 0.736785 H\n0.309174 0.147009 0.240577 H\n0.404595 0.181480 0.949197 H\n0.176557 0.694878 0.452958 H\n0.361775 0.482954 0.048143 H\n0.624237 0.511689 0.937008 H\n0.940818 0.941529 0.200001 H\n0.978363 0.964972 0.528367 H\n0.819547 0.290492 0.539793 H\n0.579752 0.169299 0.992719 O\n0.417913 0.802995 0.996149 O\n0.495214 0.869906 0.581652 O\n0.500279 0.117584 0.403933 O\n0.992554 0.397107 0.609658 O\n0.507612 0.423507 0.729757 O\n0.479913 0.558819 0.258443 O\n0.081526 0.068553 0.392628 O\n0.922209 0.920800 0.606694 O\n0.008471 0.271519 0.082588 O\n0.000096 0.589991 0.380041 O\n0.980887 0.716998 0.909503 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.4876825540961756,
"density_atomic": 0.13444030434912058,
"volume": 208.27087632357893,
"volume_molar": 4.4794161908183705,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.448640471428572,
"spacegroup": 1
},
{
"id": "jvasp-29810",
"created_at": "2022-09-04T14:37:32.543078Z",
"updated_at": "2022-09-04T14:37:32.543086Z",
"structure_string": "Al8 H24 O24\n1.0\n8.794405 -0.087471 0.110378\n-0.051370 5.066547 0.029346\n0.114734 0.103252 9.349546\nAl H O\n8 24 24\ndirect\n0.332047 0.007640 0.487696 Al\n0.668191 0.011289 0.506502 Al\n0.839188 0.521484 0.507247 Al\n0.168941 0.503551 0.489216 Al\n0.828902 0.966659 0.009376 Al\n0.158363 0.017713 0.987647 Al\n0.329771 0.522404 0.984753 Al\n0.662813 0.459956 0.006411 Al\n0.459358 0.344693 0.203406 H\n0.541523 0.822311 0.884031 H\n0.696384 0.168596 0.795042 H\n0.401780 0.965151 0.100890 H\n0.389830 0.149424 0.819143 H\n0.789129 0.283730 0.219692 H\n0.107873 0.650137 0.814553 H\n0.013509 0.849176 0.209605 H\n0.607578 0.845913 0.182463 H\n0.080705 0.423602 0.122399 H\n0.964280 0.320729 0.885839 H\n0.811724 0.673551 0.798137 H\n0.264185 0.297919 0.278180 H\n0.613252 0.649807 0.694164 H\n0.988770 0.185420 0.380353 H\n0.484919 0.696215 0.376079 H\n0.482637 0.337267 0.615506 H\n0.199498 0.196234 0.699043 H\n0.029613 0.843317 0.611410 H\n0.596789 0.401238 0.369726 H\n0.304492 0.694963 0.697478 H\n0.891594 0.147546 0.679614 H\n0.233761 0.802749 0.274176 H\n0.791527 0.798970 0.298518 H\n0.191121 0.718791 0.872056 O\n0.984148 0.129945 0.884847 O\n0.800828 0.272760 0.114997 O\n0.823875 0.647465 0.901405 O\n0.175901 0.334638 0.097633 O\n0.315076 0.840831 0.092809 O\n0.670381 0.140967 0.897579 O\n0.514119 0.631704 0.883677 O\n0.478695 0.346349 0.099886 O\n0.004658 0.854482 0.105581 O\n0.687318 0.705394 0.618391 O\n0.822141 0.836544 0.397257 O\n0.192861 0.818798 0.373419 O\n0.808116 0.210856 0.621220 O\n0.323289 0.679663 0.593637 O\n0.693587 0.326548 0.394821 O\n0.177847 0.177596 0.596409 O\n0.490843 0.146031 0.603636 O\n0.507728 0.885290 0.380698 O\n-0.002123 0.377268 0.390909 O\n0.010589 0.651293 0.609539 O\n0.301817 0.221795 0.870094 O\n0.318464 0.324467 0.369343 O\n0.688204 0.764130 0.125238 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
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],
"chemical_system": "Al-H-O",
"density": 2.4881917534454896,
"density_atomic": 0.13446782269762664,
"volume": 416.4565088997191,
"volume_molar": 4.478499494664823,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4498619,
"spacegroup": 1
}
]
}