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{
"id": "jvasp-112064",
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"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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{
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"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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{
"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",
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{
"id": "jvasp-33066",
"created_at": "2022-09-04T14:37:05.844149Z",
"updated_at": "2022-09-04T14:37:05.844173Z",
"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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{
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"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": "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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{
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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",
"nsites": 40,
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"density_atomic": 0.12130173865285082,
"volume": 329.75619677203963,
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},
{
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"created_at": "2022-09-04T14:38:05.139422Z",
"updated_at": "2022-09-04T14:38:05.139450Z",
"structure_string": "Al2 H8 Se4 O16\n1.0\n7.299329 0.000000 -1.890385\n0.000000 6.276744 0.000000\n0.135926 0.000000 7.227736\nAl H Se O\n2 8 4 16\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.726068 0.757631 0.903764 H\n0.226068 0.742368 0.403764 H\n0.273932 0.242369 0.096237 H\n0.773933 0.257631 0.596238 H\n0.953038 0.229764 0.771513 H\n0.453037 0.270236 0.271512 H\n0.046963 0.770236 0.228489 H\n0.546963 0.729763 0.728489 H\n0.397205 0.187780 0.639546 Se\n0.897205 0.312220 0.139546 Se\n0.102796 0.687780 0.860456 Se\n0.602795 0.812219 0.360456 Se\n0.644318 0.589960 0.235610 O\n0.302169 0.674559 0.032501 O\n0.802169 0.825440 0.532502 O\n0.855682 0.089960 0.264391 O\n0.355682 0.410039 0.764391 O\n0.144318 0.910039 0.735610 O\n0.909242 0.233039 0.629425 O\n0.046327 0.231358 0.009394 O\n0.090758 0.766960 0.370577 O\n0.590758 0.733039 0.870577 O\n0.453673 0.731357 0.490607 O\n0.953673 0.768642 0.990608 O\n0.546328 0.268642 0.509394 O\n0.197832 0.174559 0.467500 O\n0.409242 0.266961 0.129424 O\n0.697832 0.325440 0.967500 O\n",
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"formula_full": "Al2 H8 Se4 O16",
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},
{
"id": "jvasp-103901",
"created_at": "2022-09-04T14:37:00.346578Z",
"updated_at": "2022-09-04T14:37:00.346603Z",
"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n5.118396 0.046620 1.105424\n-0.075029 5.295854 2.726600\n-0.085888 -0.227230 6.285874\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.238677 0.900178 0.529172 Al\n0.750984 0.557572 0.502027 H\n0.803664 0.283918 0.456094 H\n0.119549 0.551619 0.060661 H\n0.970441 0.812529 0.103490 H\n0.525580 0.612411 0.153305 H\n0.703126 0.399435 0.055950 H\n0.891279 0.460197 0.416338 C\n0.941804 0.617482 0.142988 C\n0.140379 0.408731 0.515021 C\n0.692299 0.760790 0.792124 C\n0.708681 0.589109 0.045147 C\n0.351882 0.071631 0.141215 Cl\n0.257742 0.200241 0.558727 O\n0.472537 0.778966 0.730055 O\n0.889809 0.878159 0.643055 O\n0.244466 0.574453 0.547504 O\n",
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"elements": [
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],
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"formula_full": "Al1 H6 C5 Cl1 O4",
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{
"id": "jvasp-112082",
"created_at": "2022-09-04T14:38:42.521184Z",
"updated_at": "2022-09-04T14:38:42.521209Z",
"structure_string": "Al1 H6 C5 Cl1 O4\n1.0\n4.677305 -0.025715 1.238956\n0.260252 5.906839 0.338095\n-0.034912 -0.213391 6.762421\nAl H C Cl O\n1 6 5 1 4\ndirect\n0.074651 0.687940 0.440232 Al\n0.517413 0.267184 0.574967 H\n0.802016 0.101539 0.634754 H\n0.423508 0.893664 0.908390 H\n0.157274 0.076371 0.844546 H\n0.512761 0.399437 0.898937 H\n0.619861 0.194485 0.056191 H\n0.576338 0.101072 0.632849 C\n0.382232 0.064052 0.850288 C\n0.534609 0.928245 0.488041 C\n0.194312 0.324403 0.159880 C\n0.441672 0.246623 0.988212 C\n0.015944 0.555692 0.743212 Cl\n0.728632 0.778429 0.409177 O\n0.252055 0.515001 0.241203 O\n0.967859 0.229558 0.220320 O\n0.288799 0.926134 0.448217 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.706002299485381,
"density_atomic": 0.09071385636025608,
"volume": 187.40246178585025,
"volume_molar": 6.6386117861465355,
"formula_full": "Al1 H6 C5 Cl1 O4",
"formula_reduced": "AlH6C5ClO4",
"formula_anonymous": "ABC4D5E6",
"energy_above_hull": 4.1528735804411765,
"spacegroup": 1
},
{
"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",
"nsites": 20,
"nelements": 5,
"elements": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.748666101736721,
"density_atomic": 0.10003120876780205,
"volume": 199.93760193806216,
"volume_molar": 6.020261910439296,
"formula_full": "Al1 H8 C5 Cl1 O5",
"formula_reduced": "AlH8C5ClO5",
"formula_anonymous": "ABC5D5E8",
"energy_above_hull": 4.039540718375,
"spacegroup": 1
}
]
}