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{
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{
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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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"structure_string": "Al4 H12 O12\n1.0\n5.083121 0.000000 0.000000\n0.000000 5.135268 0.000000\n0.000000 0.000000 7.267490\nAl H O\n4 12 12\ndirect\n0.247884 -0.000207 0.499558 Al\n0.252116 0.000207 0.999558 Al\n0.747884 0.500207 0.500442 Al\n0.752116 0.499793 0.000442 Al\n0.965335 0.705541 0.747101 H\n0.918739 0.832687 0.202816 H\n0.715123 0.039654 0.979109 H\n0.581261 0.167314 0.702816 H\n0.534665 0.294460 0.247101 H\n0.784877 0.960347 0.479109 H\n0.418739 0.667314 0.797184 H\n0.284877 0.539654 0.520891 H\n0.215123 0.460346 0.020891 H\n0.081261 0.332687 0.297184 H\n0.034665 0.205540 0.752899 H\n0.465335 0.794460 0.252899 H\n0.868297 0.538473 0.749960 O\n0.631702 0.461528 0.249960 O\n0.585483 0.177404 0.941091 O\n0.572781 0.180938 0.565010 O\n0.427219 0.680938 0.934990 O\n0.131702 0.038472 0.750040 O\n0.368298 0.961528 0.250040 O\n0.085483 0.322596 0.058909 O\n0.072781 0.319062 0.434990 O\n0.914517 0.822596 0.441091 O\n0.414517 0.677405 0.558910 O\n0.927218 0.819062 0.065010 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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"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\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": "Al4 Hg2 O8\n1.0\n0.000000 4.270181 4.270181\n-4.270289 4.270181 0.000000\n-0.000000 -4.270181 4.270181\nAl Hg O\n4 2 8\ndirect\n0.375000 0.750000 0.375000 Al\n0.875000 0.750000 0.375000 Al\n0.375000 0.250000 0.875000 Al\n0.375000 0.250000 0.375000 Al\n0.750000 0.500000 0.750000 Hg\n0.000000 0.000000 0.000000 Hg\n0.602491 0.795018 0.602497 O\n0.602491 0.795018 0.192521 O\n0.147509 0.704982 0.147503 O\n0.147509 0.704982 0.557480 O\n0.557479 0.295018 0.147509 O\n0.147503 0.295018 0.147509 O\n0.602497 0.204982 0.602491 O\n0.192520 0.204982 0.602491 O\n",
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{
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"structure_string": "Al4 Hg2 Se8\n1.0\n0.000000 5.483360 5.483360\n5.483360 -0.000000 5.483360\n5.483360 5.483360 0.000000\nAl Hg Se\n4 2 8\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.875000 0.875000 0.375000 Hg\n0.125000 0.125000 0.625000 Hg\n0.735527 0.735527 0.793418 Se\n0.293418 0.735527 0.235527 Se\n0.735527 0.735527 0.235527 Se\n0.735527 0.293418 0.235527 Se\n0.706582 0.264473 0.764473 Se\n0.264473 0.264473 0.206582 Se\n0.264473 0.264473 0.764473 Se\n0.264473 0.706582 0.764473 Se\n",
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{
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"created_at": "2022-09-04T14:37:42.398033Z",
"updated_at": "2022-09-04T14:37:42.398050Z",
"structure_string": "Al4 I12\n1.0\n0.000000 9.610161 -0.083708\n6.036528 0.000000 0.000000\n0.000000 -3.759411 -11.304149\nAl I\n4 12\ndirect\n0.196664 0.001485 0.048784 Al\n0.803336 0.501485 0.451216 Al\n0.803336 0.998515 0.951216 Al\n0.196664 0.498515 0.548784 Al\n0.331992 0.748953 0.211820 I\n0.668008 0.248952 0.288180 I\n0.668008 0.251048 0.788180 I\n0.331992 0.751048 0.711820 I\n0.330212 0.255362 0.951962 I\n0.669788 0.755362 0.548038 I\n0.669788 0.744638 0.048038 I\n0.330212 0.244638 0.451962 I\n0.000689 0.768649 0.881097 I\n0.999311 0.268648 0.618903 I\n0.999311 0.231352 0.118903 I\n0.000689 0.731352 0.381097 I\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Al",
"I"
],
"chemical_system": "Al-I",
"density": 4.11748872185753,
"density_atomic": 0.02432808819874354,
"volume": 657.676010925772,
"volume_molar": 24.75385945168935,
"formula_full": "Al4 I12",
"formula_reduced": "AlI3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.01174290625,
"spacegroup": 14
}
]
}