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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": "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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{
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"structure_string": "Al4 H4 O8\n1.0\n2.869446 0.000000 0.000000\n-0.000000 4.415954 0.000000\n0.000000 0.000000 9.484903\nAl H O\n4 4 8\ndirect\n0.250000 0.451065 0.356786 Al\n0.250000 0.048934 0.856786 Al\n0.750001 0.548934 0.643214 Al\n0.750001 0.951065 0.143214 Al\n0.250000 0.086699 0.590857 H\n0.250000 0.413300 0.090858 H\n0.750001 0.913300 0.409142 H\n0.750001 0.586699 0.909142 H\n0.250000 0.795158 0.697488 O\n0.250000 0.704840 0.197488 O\n0.750001 0.204841 0.302512 O\n0.750001 0.295159 0.802512 O\n0.250000 0.303115 0.554578 O\n0.250000 0.196884 0.054578 O\n0.750001 0.696884 0.445422 O\n0.750001 0.803115 0.945422 O\n",
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{
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"structure_string": "Al4 H4 O8\n1.0\n2.874277 -0.000000 0.000000\n0.000000 4.920564 0.000000\n0.000000 0.000000 8.470826\nAl H O\n4 4 8\ndirect\n0.250000 0.387499 0.647164 Al\n0.250000 0.112500 0.147164 Al\n0.750001 0.612500 0.352837 Al\n0.750001 0.887499 0.852837 Al\n0.750001 0.366669 0.923083 H\n0.750001 0.133331 0.423082 H\n0.250000 0.633330 0.076918 H\n0.250000 0.866669 0.576918 H\n0.750001 0.209471 0.000826 O\n0.750001 0.290529 0.500826 O\n0.250000 0.790528 0.999175 O\n0.250000 0.709470 0.499174 O\n0.750001 0.958543 0.260656 O\n0.750001 0.541455 0.760656 O\n0.250000 0.041456 0.739345 O\n0.250000 0.458544 0.239345 O\n",
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{
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{
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"structure_string": "Al2 H6 O6\n1.0\n4.796775 0.076284 1.067026\n2.115550 4.349688 1.847419\n-0.376754 0.353489 5.139219\nAl H O\n2 6 6\ndirect\n0.671227 0.659884 0.000565 Al\n0.352032 0.301771 0.002513 Al\n0.624519 0.153022 0.577170 H\n0.390831 0.812554 0.414986 H\n-0.061062 0.292582 0.762473 H\n0.040558 0.522169 0.393557 H\n0.142812 0.859763 0.780881 H\n0.876820 0.079066 0.230366 H\n0.650524 0.069304 0.786135 O\n0.380086 0.896634 0.205619 O\n-0.011725 0.450836 0.772047 O\n0.032081 0.517322 0.206473 O\n0.360102 0.700669 0.776149 O\n0.665569 0.256908 0.217844 O\n",
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{
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"created_at": "2022-09-04T14:37:14.602341Z",
"updated_at": "2022-09-04T14:37:14.602368Z",
"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",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.061675404640351,
"density_atomic": 0.12294295275574636,
"volume": 65.07083017514462,
"volume_molar": 4.898321233559705,
"formula_full": "Al2 H2 O4",
"formula_reduced": "AlHO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.64765745,
"spacegroup": 36
}
]
}