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{
"id": "jvasp-14906",
"created_at": "2022-09-04T14:36:53.586065Z",
"updated_at": "2022-09-04T14:36:53.586082Z",
"structure_string": "Ca1 Al2 Si2\n1.0\n2.085112 -3.611520 0.000000\n2.085112 3.611520 -0.000000\n-0.000000 0.000000 7.083326\nCa Al Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.368119 Al\n0.666666 0.333332 0.631882 Al\n0.333332 0.666666 0.737730 Si\n0.666666 0.333332 0.262270 Si\n",
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],
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{
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"structure_string": "Ca1 Al2 Sn2\n1.0\n4.504273 0.000000 0.000000\n-2.252136 3.900815 0.000000\n-0.000000 -0.000000 7.522788\nCa Al Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666666 0.333333 0.369969 Al\n0.333332 0.666666 0.630031 Al\n0.666666 0.333333 0.749319 Sn\n0.333332 0.666666 0.250681 Sn\n",
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{
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"updated_at": "2022-09-04T14:36:55.524003Z",
"structure_string": "Sr1 Ca1 Al4\n1.0\n4.999904 -0.000000 2.886696\n1.666635 4.713955 2.886696\n0.000000 -0.000000 5.773392\nSr Ca Al\n1 1 4\ndirect\n0.499999 0.499999 0.500001 Sr\n0.749999 0.749999 0.750002 Ca\n0.625603 0.124799 0.124800 Al\n0.124799 0.625603 0.124800 Al\n0.124799 0.124799 0.625604 Al\n0.124799 0.124799 0.124799 Al\n",
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},
{
"id": "jvasp-106117",
"created_at": "2022-09-04T14:36:30.796514Z",
"updated_at": "2022-09-04T14:36:30.796550Z",
"structure_string": "Ca1 Yb1 Al4\n1.0\n4.894865 0.000000 2.826051\n1.631621 4.614924 2.826051\n0.000000 0.000000 5.652104\nYb Ca Al\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Ca\n0.625149 0.625150 0.124551 Al\n0.625149 0.124551 0.625150 Al\n0.124551 0.625150 0.625150 Al\n0.625149 0.625150 0.625150 Al\n",
"nsites": 6,
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"elements": [
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"Ca",
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],
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"density_atomic": 0.046993288177152974,
"volume": 127.67780746436591,
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"formula_full": "Ca1 Yb1 Al4",
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},
{
"id": "jvasp-18568",
"created_at": "2022-09-04T14:36:53.709061Z",
"updated_at": "2022-09-04T14:36:53.709097Z",
"structure_string": "Ca1 Al2 Zn2\n1.0\n3.917989 0.000000 -1.306187\n-0.435460 3.893714 -1.306187\n-0.044081 -0.049286 6.396993\nCa Al Zn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.249999 0.499999 Al\n0.250000 0.749999 0.499999 Al\n0.391288 0.391287 0.782576 Zn\n0.608712 0.608711 0.217422 Zn\n",
"nsites": 5,
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"elements": [
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],
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"formula_full": "Ca1 Al2 Zn2",
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},
{
"id": "jvasp-98330",
"created_at": "2022-09-04T14:35:52.279831Z",
"updated_at": "2022-09-04T14:35:52.279855Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n5.706138 0.013519 0.748200\n0.857457 7.597689 3.467082\n0.061282 -0.088358 9.700647\nCa Al H C O\n4 2 22 1 20\ndirect\n0.523471 0.117126 0.802988 Ca\n0.481223 0.883980 0.196058 Ca\n0.016522 0.619706 0.310569 Ca\n0.978684 0.378706 0.698460 Ca\n0.003949 0.997270 0.000696 Al\n0.495803 0.502730 0.504932 Al\n0.234570 0.997434 0.476865 H\n0.969964 0.973790 0.537771 H\n0.219584 0.502545 0.037017 H\n0.856936 0.526281 0.930998 H\n0.062202 0.632308 0.820861 H\n0.557210 0.140475 0.318995 H\n0.287388 0.213274 0.271915 H\n0.447797 0.863608 0.677218 H\n0.701750 0.784794 0.735292 H\n0.465601 0.482848 0.777063 H\n0.487677 0.506568 0.994526 H\n0.032005 0.011895 0.731286 H\n0.520647 0.512002 0.235197 H\n0.826829 0.735243 0.007110 H\n0.324418 0.774425 0.965523 H\n0.685149 0.217824 0.042138 H\n0.187649 0.257768 0.997193 H\n0.657825 0.771619 0.499202 H\n0.817091 0.288800 0.456942 H\n0.168544 0.722131 0.542015 H\n0.979296 0.001555 0.259447 H\n0.341435 0.237755 0.501986 H\n0.879638 0.323945 0.202206 C\n0.739956 0.407023 0.093889 O\n0.430565 0.571390 0.296795 O\n0.131176 0.929851 0.568200 O\n0.336158 0.560252 0.949551 O\n0.903870 0.602343 0.821632 O\n0.396450 0.104062 0.320554 O\n0.605775 0.894986 0.674319 O\n0.563158 0.431832 0.711368 O\n0.936184 0.065856 0.795615 O\n0.692067 0.111737 0.022232 O\n0.185322 0.610114 0.529947 O\n0.806002 0.390762 0.483307 O\n0.644255 0.717343 0.429330 O\n0.348863 0.287732 0.575669 O\n0.315231 0.887411 0.975031 O\n0.853115 0.784538 0.077833 O\n0.154567 0.211028 0.926160 O\n0.079149 0.383700 0.195912 O\n0.067250 0.929713 0.207185 O\n0.821989 0.184826 0.315963 O\n",
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"density_atomic": 0.11617154145316609,
"volume": 421.79004760605744,
"volume_molar": 5.1838347711240385,
"formula_full": "Ca4 Al2 H22 C1 O20",
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"spacegroup": 1
},
{
"id": "jvasp-15853",
"created_at": "2022-09-04T14:37:44.405363Z",
"updated_at": "2022-09-04T14:37:44.405390Z",
"structure_string": "Ce3 Al1 C1\n1.0\n4.920082 -0.000000 -0.000000\n0.000000 4.920082 -0.000000\n0.000000 0.000000 4.920082\nCe Al C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
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"elements": [
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"volume": 119.10144287364677,
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"formula_full": "Ce3 Al1 C1",
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},
{
"id": "jvasp-112064",
"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",
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"formula_full": "Al1 H16 C10 Cl1 O4",
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{
"id": "jvasp-112085",
"created_at": "2022-09-04T14:38:41.429359Z",
"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
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{
"id": "jvasp-101898",
"created_at": "2022-09-04T14:36:40.909110Z",
"updated_at": "2022-09-04T14:36:40.909130Z",
"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",
"nsites": 35,
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"elements": [
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"volume": 319.8495243810112,
"volume_molar": 5.503368165261432,
"formula_full": "Al1 H18 C10 Cl1 O5",
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{
"id": "jvasp-103899",
"created_at": "2022-09-04T14:36:57.743264Z",
"updated_at": "2022-09-04T14:36:57.743289Z",
"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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"formula_full": "Al1 H16 C10 Cl1 O4",
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{
"id": "jvasp-103898",
"created_at": "2022-09-04T14:37:02.015206Z",
"updated_at": "2022-09-04T14:37:02.015223Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.757365 -0.013961 0.833531\n0.641731 6.436852 2.552180\n0.043223 -0.203279 9.248469\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.143802 0.746251 0.902399 Al\n0.349397 0.276375 0.390406 H\n0.502815 0.512411 0.495959 H\n0.532435 0.319064 0.676522 H\n-0.008337 0.299158 0.707497 H\n0.982992 0.524957 0.542660 H\n0.824079 0.201320 0.174403 H\n0.926281 0.951417 0.163428 H\n0.301984 0.084134 0.574583 H\n0.638808 0.836929 0.456684 H\n0.872384 0.243181 0.411572 H\n0.812642 0.048030 0.593593 H\n0.241290 0.169215 0.980086 H\n0.572670 0.272219 0.955398 H\n0.421579 0.875493 0.220928 H\n0.315029 0.123813 0.234569 H\n0.001376 0.875271 0.414049 H\n0.462594 0.131299 0.000795 C\n0.478863 0.035143 0.178758 C\n0.739033 0.117604 0.478715 C\n0.788168 0.954553 0.397500 C\n0.768229 0.040960 0.221530 C\n0.407880 0.374745 0.578615 C\n0.432626 0.208810 0.502205 C\n0.090804 0.562942 0.742392 C\n0.601587 0.983329 0.918768 C\n0.102316 0.435801 0.639897 C\n0.175300 0.561151 0.141909 Cl\n0.274941 0.695094 0.714141 O\n0.875399 0.959750 0.897593 O\n0.460534 0.882262 0.872217 O\n0.916846 0.545714 0.866384 O\n",
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"volume_molar": 5.371366447043965,
"formula_full": "Al1 H16 C10 Cl1 O4",
"formula_reduced": "AlH16C10ClO4",
"formula_anonymous": "ABC4D10E16",
"energy_above_hull": 4.533354089609375,
"spacegroup": 1
}
]
}