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{
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{
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{
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"structure_string": "Al2 H2 O4\n1.0\n1.446677 6.032430 -0.000921\n-1.446013 6.032760 -0.000958\n-0.000040 0.000537 3.728896\nAl H O\n2 2 4\ndirect\n0.674221 0.684186 0.269228 Al\n0.313246 0.323141 0.769237 Al\n0.012955 0.022951 0.460423 H\n0.974503 0.984394 0.960420 H\n0.284564 0.294468 0.269894 O\n0.702907 0.712851 0.769890 O\n0.071365 0.081389 0.266644 O\n0.916097 0.925942 0.766654 O\n",
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{
"id": "jvasp-53396",
"created_at": "2022-09-04T14:38:11.487790Z",
"updated_at": "2022-09-04T14:38:11.487807Z",
"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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"created_at": "2022-09-04T14:37:20.152611Z",
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"structure_string": "Al4 H4 O8\n1.0\n3.703961 0.000000 0.000000\n0.000000 12.371594 0.000000\n0.000000 0.000000 2.887760\nAl H O\n4 4 8\ndirect\n0.750509 0.568167 0.270515 Al\n0.749490 0.068167 0.270515 Al\n0.249490 0.431833 0.770515 Al\n0.250509 0.931832 0.770515 Al\n0.568834 0.224478 0.770514 H\n0.931166 0.724477 0.770514 H\n0.431166 0.775522 0.270515 H\n0.068834 0.275523 0.270515 H\n0.750973 0.960436 0.770514 O\n0.749027 0.460436 0.770514 O\n0.249027 0.039564 0.270514 O\n0.250973 0.539564 0.270514 O\n0.757552 0.168872 0.770517 O\n0.742448 0.668872 0.770517 O\n0.242448 0.831127 0.270517 O\n0.257552 0.331127 0.270517 O\n",
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{
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"structure_string": "Al1 H1 O2\n1.0\n1.391666 0.803479 4.301392\n-1.391666 0.803479 4.301392\n-0.000000 -1.606957 4.301392\nAl H O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 H\n0.245128 0.245128 0.245128 O\n0.754872 0.754872 0.754872 O\n",
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{
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"structure_string": "Al2 H2 O4\n1.0\n2.161109 6.332083 0.000000\n-0.729078 5.987100 0.000000\n0.000000 0.000000 3.751249\nAl H O\n2 2 4\ndirect\n0.749325 0.613524 0.250000 Al\n0.250674 0.386476 0.750000 Al\n0.247290 0.754636 0.250000 H\n0.752710 0.245363 0.750000 H\n0.250371 0.327824 0.250000 O\n0.749628 0.672176 0.750000 O\n0.248386 -0.085039 0.250000 O\n0.751614 0.085039 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:38:03.802576Z",
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"structure_string": "Al4 H12 O12\n1.0\n-4.270157 2.306343 4.734391\n4.443693 -2.397212 5.434028\n4.213273 2.493427 -6.444171\nAl H O\n4 12 12\ndirect\n0.453484 0.836496 0.288921 Al\n0.508805 0.165795 0.681056 Al\n0.972206 0.671530 0.638915 Al\n0.990085 0.330752 0.331059 Al\n0.791297 0.599363 0.812110 H\n0.170986 0.402926 0.157855 H\n0.658206 0.909663 0.151817 H\n0.616024 0.830747 0.674302 H\n0.346204 0.171515 0.295633 H\n0.304104 0.092613 0.818159 H\n0.153660 0.715742 0.459939 H\n0.380158 0.466408 0.060222 H\n0.582132 0.535885 0.909766 H\n0.911464 0.945172 0.111534 H\n0.050826 0.057124 0.858439 H\n0.808570 0.286543 0.509982 H\n0.507942 0.190216 0.915555 O\n0.454351 0.812073 0.054420 O\n0.434272 0.868453 0.524027 O\n0.528010 0.133849 0.445951 O\n0.938074 0.389727 0.540407 O\n0.501060 0.439137 0.727219 O\n0.461221 0.563154 0.242763 O\n0.002992 0.059090 0.294726 O\n0.959293 0.943197 0.675248 O\n0.010713 0.284309 0.088475 O\n0.024199 0.612559 0.429549 O\n0.951580 0.717975 0.881501 O\n",
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{
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{
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"structure_string": "Al8 H24 O24\n1.0\n8.696277 0.119126 0.157301\n0.068797 5.079924 0.028779\n0.164805 0.052175 9.258694\nAl H O\n8 24 24\ndirect\n0.840452 0.033829 0.510447 Al\n0.340393 0.468694 0.483599 Al\n0.153013 0.500124 0.990630 Al\n0.666681 0.017401 0.017813 Al\n0.170786 0.981261 0.486849 Al\n0.669731 0.534374 0.510679 Al\n0.814173 0.494408 0.021047 Al\n0.335982 0.010762 0.983181 Al\n0.381669 0.643943 0.811500 H\n0.309090 0.167246 0.697556 H\n0.787154 0.322717 0.299852 H\n0.698017 0.714731 0.801705 H\n0.415358 0.369886 0.117322 H\n0.597814 0.987415 0.392435 H\n0.184982 0.668396 0.696416 H\n0.778760 0.817121 0.230556 H\n0.802340 0.210049 0.801915 H\n0.208563 0.790629 0.218763 H\n0.612846 0.161087 0.686742 H\n0.059878 0.911577 0.133760 H\n0.103299 0.144199 0.815354 H\n0.234865 0.277770 0.271607 H\n0.981344 0.681338 0.384823 H\n0.519058 0.337978 0.878507 H\n0.004243 0.353409 0.218981 H\n0.564323 0.358152 0.283203 H\n0.456228 0.825683 0.611839 H\n0.514220 0.682087 0.111546 H\n0.962551 0.836250 0.891502 H\n0.890161 0.653308 0.686658 H\n0.395291 0.847663 0.302039 H\n0.034874 0.336424 0.608000 H\n0.175788 0.652060 0.591777 O\n0.199097 0.288240 0.374369 O\n0.684445 0.862308 0.406664 O\n0.164155 0.826557 0.117047 O\n0.672466 0.691899 0.905384 O\n0.829371 0.354706 0.396466 O\n0.332001 0.143287 0.593719 O\n0.303666 0.702872 0.885032 O\n0.806444 0.814223 0.126060 O\n0.699356 0.233285 0.629533 O\n0.659580 0.323413 0.127025 O\n0.016671 0.145726 0.611079 O\n0.307519 0.779240 0.360764 O\n0.809852 0.724673 0.624525 O\n0.985518 0.645146 0.893428 O\n0.481977 0.869587 0.114166 O\n0.525290 0.372790 0.387983 O\n0.998539 0.362680 0.113651 O\n0.507917 0.145993 0.882394 O\n0.996613 0.872060 0.389433 O\n0.481765 0.634538 0.612175 O\n0.309554 0.315362 0.099734 O\n0.185688 0.201661 0.876986 O\n0.825283 0.180906 0.904605 O\n",
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{
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{
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"created_at": "2022-09-04T14:37:07.144189Z",
"updated_at": "2022-09-04T14:37:07.144227Z",
"structure_string": "Al8 H24 O24\n1.0\n8.728138 -0.000000 0.000000\n-0.000000 5.064923 0.000000\n0.000000 0.000000 9.293643\nAl H O\n8 24 24\ndirect\n0.834522 0.031515 0.513322 Al\n0.334522 0.468485 0.486678 Al\n0.165478 0.531514 0.986677 Al\n0.665478 0.968485 0.013322 Al\n0.165478 0.968485 0.486678 Al\n0.665478 0.531514 0.513322 Al\n0.834522 0.468485 0.013322 Al\n0.334522 0.031515 0.986677 Al\n0.887490 0.840812 0.189329 H\n0.387490 0.659187 0.810670 H\n0.309143 0.170500 0.695559 H\n0.809143 0.329500 0.304441 H\n0.309143 0.329500 0.195559 H\n0.690858 0.829500 0.304441 H\n0.190857 0.670500 0.695559 H\n0.612510 0.159187 0.689329 H\n0.809143 0.170500 0.804441 H\n0.690858 0.670500 0.804441 H\n0.112510 0.340812 0.310670 H\n0.190857 0.829500 0.195559 H\n0.112510 0.159187 0.810670 H\n0.612510 0.340812 0.189329 H\n0.960713 0.672925 0.389600 H\n0.539288 0.327074 0.889600 H\n0.039288 0.172926 0.110400 H\n0.539288 0.172926 0.389600 H\n0.460712 0.827074 0.610400 H\n0.460712 0.672925 0.110400 H\n0.960713 0.827074 0.889600 H\n0.887490 0.659187 0.689329 H\n0.387490 0.840812 0.310670 H\n0.039288 0.327074 0.610400 H\n0.171125 0.643632 0.592051 O\n0.196133 0.270580 0.370218 O\n0.671125 0.856367 0.407948 O\n0.171125 0.856367 0.092052 O\n0.671125 0.643632 0.907948 O\n0.828876 0.356367 0.407948 O\n0.328876 0.143632 0.592051 O\n0.303867 0.729419 0.870218 O\n0.803867 0.770580 0.129782 O\n0.696133 0.229419 0.629782 O\n0.696133 0.270580 0.129782 O\n0.016744 0.135841 0.612410 O\n0.303867 0.770580 0.370218 O\n0.803867 0.729419 0.629782 O\n0.983256 0.635840 0.887589 O\n0.483256 0.864159 0.112410 O\n0.516744 0.364159 0.387590 O\n0.016744 0.364159 0.112410 O\n0.516744 0.135841 0.887589 O\n0.983256 0.864159 0.387590 O\n0.483256 0.635840 0.612410 O\n0.328876 0.356367 0.092052 O\n0.196133 0.229419 0.870218 O\n0.828876 0.143632 0.907948 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.5221624941140983,
"density_atomic": 0.13630368262554743,
"volume": 410.8473000971135,
"volume_molar": 4.418179057233535,
"formula_full": "Al8 H24 O24",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.4484419000000006,
"spacegroup": 61
}
]
}