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{
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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 H16 N4 F16\n1.0\n5.076894 0.000000 0.000000\n0.000000 5.076894 0.000000\n0.000000 0.000000 12.793718\nAl H N F\n4 16 4 16\ndirect\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.168195 0.001121 0.703485 H\n0.501121 0.668194 0.203485 H\n0.331805 0.501121 0.703485 H\n0.001121 0.831804 0.796515 H\n0.168195 0.001121 0.296515 H\n0.501121 0.668194 0.796515 H\n0.331805 0.501121 0.296515 H\n0.001121 0.831804 0.203485 H\n0.831804 0.998878 0.296515 H\n0.498879 0.331805 0.796515 H\n0.668194 0.498879 0.296515 H\n0.998878 0.168195 0.203485 H\n0.831804 0.998878 0.703485 H\n0.498879 0.331805 0.203485 H\n0.668194 0.498879 0.703485 H\n0.998878 0.168195 0.796515 H\n0.000000 0.000000 0.250000 N\n0.000000 0.000000 0.750000 N\n0.500000 0.500000 0.250000 N\n0.500000 0.500000 0.750000 N\n0.803118 0.803477 0.500000 F\n0.803477 0.196881 0.000000 F\n0.696521 0.696880 0.000000 F\n0.303119 0.696521 0.500000 F\n0.196522 0.803118 0.000000 F\n0.196881 0.196522 0.500000 F\n0.000000 0.500000 0.859475 F\n0.500000 0.000000 0.140525 F\n0.500000 0.000000 0.859475 F\n0.000000 0.500000 0.359475 F\n0.000000 0.500000 0.140525 F\n0.500000 0.000000 0.640525 F\n0.000000 0.500000 0.640525 F\n0.696880 0.303478 0.500000 F\n0.500000 0.000000 0.359475 F\n0.303478 0.303119 0.000000 F\n",
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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": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
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{
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"created_at": "2022-09-04T14:37:56.689127Z",
"updated_at": "2022-09-04T14:37:56.689158Z",
"structure_string": "Al4 H12 O12\n1.0\n4.975421 -0.133538 0.616251\n0.625833 5.209154 0.822584\n-0.363454 0.021729 7.907272\nAl H O\n4 12 12\ndirect\n0.026087 0.653493 0.330364 Al\n0.524870 0.827349 0.162930 Al\n0.973913 0.346506 0.669635 Al\n0.475130 0.172650 0.837069 Al\n0.791832 0.426806 0.135914 H\n0.569987 0.256950 0.528149 H\n0.787772 0.111555 0.300583 H\n0.784432 0.828709 0.588772 H\n0.430013 0.743049 0.471850 H\n0.208168 0.573192 0.864085 H\n0.212228 0.888444 0.699416 H\n0.215568 0.171290 0.411227 H\n0.132688 0.116077 0.085936 H\n0.300265 0.453115 0.113606 H\n0.867313 0.883922 0.914064 H\n0.699735 0.546884 0.886394 H\n0.325677 0.141716 0.070572 O\n0.174550 0.031859 0.764948 O\n0.825450 0.968140 0.235051 O\n0.757395 0.362740 0.879481 O\n0.320252 0.835432 0.379717 O\n0.742731 0.515404 0.235893 O\n0.833714 0.662084 0.547213 O\n0.166286 0.337915 0.452786 O\n0.679748 0.164567 0.620282 O\n0.674323 0.858283 0.929428 O\n0.242605 0.637259 0.120518 O\n0.257270 0.484595 0.764106 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.506278994572175,
"density_atomic": 0.13544530038982802,
"volume": 206.7255188582594,
"volume_molar": 4.446179190173116,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.449216185714286,
"spacegroup": 2
},
{
"id": "jvasp-61729",
"created_at": "2022-09-04T14:35:53.417002Z",
"updated_at": "2022-09-04T14:35:53.417021Z",
"structure_string": "Al4 H12\n1.0\n0.000000 4.535996 4.535996\n4.535996 0.000000 4.535996\n4.535996 4.535996 -0.000000\nAl H\n4 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.569409 0.569409 0.180592 H\n0.180592 0.180592 0.569409 H\n0.569409 0.180592 0.569409 H\n0.180592 0.569409 0.180592 H\n0.180592 0.569409 0.569409 H\n0.569409 0.180592 0.180592 H\n0.819409 0.430592 0.819409 H\n0.430592 0.819409 0.430592 H\n0.819409 0.819409 0.430592 H\n0.430592 0.430592 0.819409 H\n0.819409 0.430592 0.430592 H\n0.430592 0.819409 0.819409 H\n",
"nsites": 16,
"nelements": 2,
"elements": [
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],
"chemical_system": "Al-H",
"density": 1.0677262645308057,
"density_atomic": 0.08571799385694497,
"volume": 186.65859150533143,
"volume_molar": 7.025526950677789,
"formula_full": "Al4 H12",
"formula_reduced": "AlH3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.3284532,
"spacegroup": 227
}
]
}