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{
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{
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"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",
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{
"id": "jvasp-96839",
"created_at": "2022-09-04T14:36:32.925675Z",
"updated_at": "2022-09-04T14:36:32.925699Z",
"structure_string": "Al6 H18\n1.0\n5.414222 0.000000 -0.000000\n0.000000 5.809912 0.000000\n-0.000000 0.000000 7.391115\nAl H\n6 18\ndirect\n0.212055 0.000000 0.913108 Al\n0.787944 0.000000 0.086893 Al\n0.712055 0.500000 0.586893 Al\n0.000000 0.500000 0.000000 Al\n0.287944 0.500000 0.413107 Al\n0.500000 0.000000 0.500000 Al\n0.297697 0.201852 0.414671 H\n0.202303 0.298148 0.914672 H\n0.702303 0.201852 0.585329 H\n0.297697 0.798148 0.414671 H\n0.322624 0.000000 0.697595 H\n0.900394 0.000000 0.861527 H\n0.500000 0.000000 0.000000 H\n0.177376 0.500000 0.197594 H\n0.599605 0.500000 0.361527 H\n0.702303 0.798148 0.585329 H\n0.797697 0.298148 0.085329 H\n0.677376 0.000000 0.302406 H\n0.202303 0.701852 0.914672 H\n0.822624 0.500000 0.802406 H\n0.099606 0.000000 0.138473 H\n0.797697 0.701852 0.085329 H\n0.400394 0.500000 0.638474 H\n0.000000 0.500000 0.500000 H\n",
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{
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"structure_string": "Al2 H6\n1.0\n3.942256 0.000205 2.608111\n1.401853 3.684588 2.608111\n0.000298 0.000205 4.726904\nAl H\n2 6\ndirect\n0.500000 0.500002 0.499999 Al\n0.000000 0.000000 0.000000 Al\n0.376846 0.750001 0.123153 H\n0.750000 0.123155 0.376845 H\n0.876846 0.623156 0.249999 H\n0.249999 0.876848 0.623153 H\n0.623154 0.250002 0.876844 H\n0.123154 0.376848 0.749999 H\n",
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{
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"structure_string": "Al2 H4 Pb2 O4 F6\n1.0\n6.030958 -0.019018 -1.932715\n-1.849636 6.645838 -0.074849\n-0.028829 -0.002904 5.038718\nAl H Pb O F\n2 4 2 4 6\ndirect\n0.189398 0.672751 0.160066 Al\n0.810602 0.327249 0.839935 Al\n0.182748 0.468853 0.727372 H\n0.817252 0.531147 0.272629 H\n0.145196 0.858280 0.723652 H\n0.854803 0.141721 0.276349 H\n0.688089 0.806866 0.795987 Pb\n0.311911 0.193134 0.204014 Pb\n0.895407 0.142367 0.101460 O\n0.104593 0.857633 0.898541 O\n0.134350 0.447622 0.896871 O\n0.865650 0.552378 0.103130 O\n0.492710 0.766375 0.189878 F\n0.215636 0.864965 0.432093 F\n0.784364 0.135036 0.567909 F\n0.264858 0.511134 0.445821 F\n0.735141 0.488866 0.554180 F\n0.507289 0.233625 0.810123 F\n",
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{
"id": "jvasp-101898",
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"structure_string": "Al1 H18 C10 Cl1 O5\n1.0\n5.260287 0.030841 0.083650\n-0.851831 6.693770 -1.910712\n0.189562 -0.137384 9.119222\nAl H C Cl O\n1 18 10 1 5\ndirect\n0.537848 0.627014 0.924673 Al\n0.023419 0.865153 0.466068 H\n0.825902 0.732767 0.308070 H\n0.269871 0.465644 0.712634 H\n0.439759 0.869191 0.454111 H\n0.671105 0.054692 0.420545 H\n0.854806 0.086944 0.693534 H\n0.560457 0.948292 0.721288 H\n0.674988 0.244210 0.267163 H\n0.129091 0.668056 0.826932 H\n0.147638 0.509230 0.434033 H\n0.938195 0.340341 0.504577 H\n0.807799 0.666521 0.626976 H\n0.572783 0.549498 0.485417 H\n0.957490 0.226052 0.973114 H\n0.197301 0.058032 0.954312 H\n0.255989 0.255091 0.206980 H\n0.052995 0.050247 0.236412 H\n0.856402 0.430042 0.200419 H\n0.018323 0.103767 0.012113 C\n0.059632 0.178744 0.188621 C\n0.776788 0.611574 0.501919 C\n0.945370 0.443408 0.432701 C\n0.869455 0.324571 0.268338 C\n0.635593 0.942729 0.484426 C\n0.828279 0.788822 0.434000 C\n0.524382 0.237630 0.708718 C\n0.817130 0.930477 0.973788 C\n0.653039 0.049033 0.656655 C\n0.370568 0.601668 0.135616 Cl\n0.324986 0.256033 0.644268 O\n0.878499 0.745782 0.920899 O\n0.578869 0.937687 -0.006485 O\n0.631821 0.378797 0.823940 O\n0.294787 0.616628 0.782592 O\n",
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{
"id": "jvasp-103899",
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.948689 0.016146 0.309410\n0.754949 6.650198 2.483113\n0.003477 -0.080972 8.847301\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.965412 0.710590 0.907961 Al\n0.300684 0.217264 0.418245 H\n0.465010 0.520317 0.443348 H\n0.552985 0.387679 0.644786 H\n0.030034 0.300492 0.665980 H\n-0.011260 0.524536 0.501607 H\n0.631186 0.821641 0.247080 H\n0.362576 0.973116 0.303230 H\n0.364662 0.081697 0.622045 H\n0.664090 0.816119 0.530679 H\n0.811343 0.247081 0.374180 H\n0.859930 0.095856 0.576091 H\n0.317193 0.122407 0.987747 H\n0.561013 0.291509 0.884269 H\n0.563895 0.281758 0.154533 H\n0.870580 0.146250 0.119212 H\n0.957414 0.886537 0.408513 H\n0.532849 0.146017 0.974927 C\n0.649018 0.142079 0.134574 C\n0.727189 0.127015 0.473203 C\n0.741951 0.936045 0.428357 C\n0.583595 0.959816 0.277870 C\n0.411333 0.397542 0.551286 C\n0.438555 0.199283 0.516233 C\n0.066475 0.553811 0.721795 C\n0.691327 0.984905 0.924725 C\n0.117021 0.441670 0.606367 C\n0.111873 0.550115 0.144742 Cl\n0.205521 0.690310 0.732151 O\n0.948761 -0.012202 0.884981 O\n0.597086 0.822314 0.931425 O\n0.865713 0.517161 0.824244 O\n",
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{
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{
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{
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"created_at": "2022-09-04T14:38:43.588422Z",
"updated_at": "2022-09-04T14:38:43.588433Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.496240 -0.200018 -1.138609\n-2.550008 6.994079 -1.400807\n-0.263689 0.476400 9.790473\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.196207 0.312812 0.902877 Al\n0.406441 0.728737 0.533225 H\n0.794590 0.499479 0.443904 H\n0.448214 0.403007 0.494956 H\n0.721191 0.653748 0.732193 H\n0.084099 0.729585 0.687969 H\n0.573598 0.192320 0.263573 H\n0.795984 0.054451 0.226325 H\n0.351664 0.626502 0.351268 H\n0.922437 0.178277 0.491910 H\n-0.005698 0.921982 0.570000 H\n0.917271 0.835181 0.383158 H\n0.395950 0.830372 0.976419 H\n0.980363 0.737384 0.960546 H\n0.296935 0.752510 0.199095 H\n0.085117 -0.093308 0.206633 H\n0.521674 0.050854 0.479556 H\n0.209304 0.861777 0.012128 C\n0.288080 0.889050 0.177600 C\n0.804627 0.873129 0.462056 C\n0.710434 0.046368 0.432107 C\n0.602381 0.054493 0.270907 C\n0.655168 0.534957 0.510365 C\n0.533247 0.690455 0.460734 C\n0.971038 0.467052 0.745686 C\n0.162403 0.027458 0.956904 C\n0.863575 0.606928 0.673360 C\n0.572502 0.520795 0.088307 Cl\n0.835723 0.381496 0.831184 O\n0.021363 0.127368 0.007777 O\n0.274492 0.088297 0.855991 O\n0.224366 0.433918 0.740947 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.4295981573697616,
"density_atomic": 0.10488435330690123,
"volume": 305.0979387398716,
"volume_molar": 5.7416960396167624,
"formula_full": "Al1 H16 C10 Cl1 O4",
"formula_reduced": "AlH16C10ClO4",
"formula_anonymous": "ABC4D10E16",
"energy_above_hull": 4.534092527109375,
"spacegroup": 1
},
{
"id": "jvasp-23964",
"created_at": "2022-09-04T14:37:43.111740Z",
"updated_at": "2022-09-04T14:37:43.111761Z",
"structure_string": "Al2 H24 Cl6 O12\n1.0\n7.819564 -0.148076 -1.089050\n-1.230817 7.723509 -1.089050\n-0.128790 -0.148076 7.893986\nAl H Cl O\n2 24 6 12\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.794232 0.392473 0.586845 H\n0.237506 0.279755 0.537867 H\n0.262493 0.962133 0.220244 H\n0.220244 0.262493 0.962133 H\n0.537867 0.237506 0.279756 H\n0.279755 0.537867 0.237507 H\n0.779755 0.737506 0.037867 H\n0.037867 0.779755 0.737507 H\n0.737506 0.037866 0.779756 H\n0.762493 0.720244 0.462133 H\n0.462132 0.762493 0.720245 H\n0.962132 0.220244 0.262493 H\n0.294233 0.086844 0.892474 H\n0.892473 0.294232 0.086844 H\n0.086844 0.892474 0.294233 H\n0.413155 0.205767 0.607527 H\n0.607526 0.413155 0.205767 H\n0.205767 0.607526 0.413156 H\n0.705766 0.913155 0.107526 H\n0.107526 0.705767 0.913156 H\n0.913155 0.107526 0.705767 H\n0.392473 0.586844 0.794233 H\n0.720244 0.462132 0.762494 H\n0.586844 0.794233 0.392474 H\n0.523024 0.976975 0.250000 Cl\n0.250000 0.523024 0.976975 Cl\n0.976974 0.249999 0.523025 Cl\n0.476975 0.023024 0.750000 Cl\n0.023025 0.750000 0.476975 Cl\n0.749999 0.476975 0.023025 Cl\n0.546553 0.367335 0.296176 O\n0.367335 0.296176 0.546554 O\n0.132665 0.953447 0.203824 O\n0.953446 0.203823 0.132665 O\n0.203824 0.132664 0.953447 O\n0.796175 0.867335 0.046553 O\n0.867334 0.046553 0.796176 O\n0.632664 0.703823 0.453447 O\n0.453446 0.632665 0.703824 O\n0.703823 0.453446 0.632665 O\n0.296176 0.546553 0.367335 O\n0.046553 0.796176 0.867335 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Al",
"H",
"Cl",
"O"
],
"chemical_system": "Al-Cl-H-O",
"density": 1.696063017437979,
"density_atomic": 0.09307227776606877,
"volume": 472.7508669186242,
"volume_molar": 6.470391511354506,
"formula_full": "Al2 H24 Cl6 O12",
"formula_reduced": "AlH12(ClO2)3",
"formula_anonymous": "AB3C6D12",
"energy_above_hull": 2.6774411819318185,
"spacegroup": 167
}
]
}