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{
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{
"id": "jvasp-26739",
"created_at": "2022-09-04T14:38:29.199095Z",
"updated_at": "2022-09-04T14:38:29.199111Z",
"structure_string": "Hg6 As16 S16 Br12\n1.0\n0.000000 9.272473 -0.245736\n11.687104 0.000000 0.000000\n0.000000 -3.786271 -12.821129\nHg As S Br\n6 16 16 12\ndirect\n0.249441 0.792011 0.310329 Hg\n0.750559 0.292011 0.189671 Hg\n0.249441 0.707989 0.810329 Hg\n0.750559 0.207989 0.689671 Hg\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n0.639218 0.645069 0.310024 As\n0.647020 0.576534 0.926362 As\n0.352980 0.423466 0.073638 As\n0.602947 0.866384 -0.000802 As\n0.397053 0.133615 0.000802 As\n0.602947 0.633615 0.499198 As\n0.352980 0.076534 0.573638 As\n0.904779 0.819576 0.488086 As\n0.360782 0.145069 0.189976 As\n0.904779 0.680423 0.988086 As\n0.639218 0.854931 0.810024 As\n0.095221 0.319577 0.011914 As\n0.397053 0.366385 0.500802 As\n0.095221 0.180423 0.511914 As\n0.647020 0.923465 0.426362 As\n0.360782 0.354931 0.689976 As\n0.884763 0.800944 0.850928 S\n0.884763 0.699055 0.350928 S\n0.510239 0.813357 0.510597 S\n0.163616 0.184314 0.908760 S\n0.510239 0.686643 0.010597 S\n0.489761 0.186643 0.489403 S\n0.115236 0.199056 0.149072 S\n0.836384 0.815686 0.091240 S\n0.441620 0.329311 0.227643 S\n0.115237 0.300944 0.649072 S\n0.163616 0.315686 0.408760 S\n0.558380 0.829310 0.272357 S\n0.489761 0.313357 -0.010597 S\n0.558380 0.670689 0.772357 S\n0.441620 0.170689 0.727644 S\n0.836384 0.684314 0.591240 S\n0.267092 0.917612 0.775746 Br\n0.732908 0.082388 0.224255 Br\n0.237082 0.619243 0.568399 Br\n0.237082 0.880756 0.068399 Br\n0.131610 0.978579 0.335425 Br\n0.868390 0.021421 0.664575 Br\n0.762918 0.119244 0.931601 Br\n0.762918 0.380756 0.431601 Br\n0.131610 0.521421 0.835425 Br\n0.868390 0.478579 0.164575 Br\n0.732908 0.417612 0.724255 Br\n0.267092 0.582388 0.275746 Br\n",
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"Hg",
"As",
"S",
"Br"
],
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"formula_anonymous": "A3B6C8D8",
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{
"id": "jvasp-97882",
"created_at": "2022-09-04T14:35:44.693902Z",
"updated_at": "2022-09-04T14:35:44.693921Z",
"structure_string": "Zn2 Bi12 P4 O28 F4\n1.0\n5.484948 -0.000020 0.974860\n2.476350 8.241645 1.984086\n-0.032781 0.020481 16.098799\nZn Bi P O F\n2 12 4 28 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.239253 0.761568 0.831013 Bi\n0.831800 0.738435 0.668976 Bi\n0.495569 0.542237 0.329100 Bi\n0.760747 0.238433 0.168987 Bi\n0.168200 0.261566 0.331024 Bi\n0.947612 0.376694 0.830894 Bi\n0.633137 0.042244 0.829096 Bi\n0.366863 0.957756 0.170904 Bi\n0.504432 0.457764 0.670900 Bi\n0.155201 0.123311 0.669097 Bi\n0.052389 0.623307 0.169106 Bi\n0.844800 0.876690 0.330903 Bi\n0.340269 0.779994 0.498155 P\n0.659731 0.220006 0.501845 P\n0.618413 0.720010 0.001859 P\n0.381588 0.279990 0.998141 P\n0.712841 0.749999 0.250001 O\n0.328782 0.759950 0.595770 O\n0.287159 0.250002 0.749999 O\n0.212523 0.750000 0.250009 O\n0.385485 0.423213 0.237689 O\n0.101205 0.494921 0.383968 O\n0.046387 0.076771 0.262321 O\n0.664028 0.250312 0.968645 O\n0.883127 0.249644 0.531286 O\n0.898796 0.505079 0.616032 O\n0.749113 0.802432 0.046498 O\n0.953613 0.923229 0.737679 O\n0.116873 0.750357 0.468715 O\n0.543711 0.083655 0.258568 O\n0.787477 0.250000 0.749991 O\n0.456289 0.916345 0.741432 O\n0.335972 0.749689 0.031355 O\n0.885947 0.416339 0.241440 O\n0.597941 0.697517 0.453489 O\n0.684319 0.740084 0.904237 O\n0.671218 0.240050 0.404231 O\n0.114053 0.583661 0.758560 O\n0.980054 0.005103 0.116033 O\n0.250888 0.197568 0.953502 O\n0.315681 0.259917 0.095763 O\n0.614516 0.576788 0.762311 O\n0.019946 0.994897 0.883967 O\n0.402059 0.302483 0.546512 O\n0.692526 0.027377 0.535994 F\n0.744050 0.527361 0.035977 F\n0.255950 0.472639 0.964024 F\n0.307474 0.972624 0.464006 F\n",
"nsites": 50,
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"formula_full": "Zn2 Bi12 P4 O28 F4",
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{
"id": "jvasp-98431",
"created_at": "2022-09-04T14:35:41.150969Z",
"updated_at": "2022-09-04T14:35:41.150983Z",
"structure_string": "Zn2 H24 C4 N12 Cl8\n1.0\n6.849101 -0.168503 -1.610811\n1.248682 12.220507 -0.770913\n-0.018250 0.065668 6.968172\nZn H C N Cl\n2 24 4 12 8\ndirect\n0.828641 0.775511 0.929695 Zn\n0.171359 0.224489 0.070306 Zn\n0.964702 0.188182 0.628798 H\n0.054627 0.118474 0.435736 H\n0.945372 0.881527 0.564264 H\n0.830419 0.042113 0.165629 H\n0.169580 0.957887 0.834371 H\n0.587654 0.038288 0.181653 H\n0.412345 0.961712 0.818347 H\n0.475676 0.124267 0.440319 H\n0.524324 0.875734 0.559682 H\n0.640059 0.180917 0.640112 H\n0.359940 0.819084 0.359888 H\n0.035298 0.811819 0.371202 H\n0.845443 0.335224 0.346016 H\n0.974230 0.485285 0.252289 H\n0.025769 0.514716 0.747711 H\n0.175010 0.392576 0.800009 H\n0.490628 0.611092 0.186217 H\n0.824989 0.607424 0.199991 H\n0.394681 0.496609 0.258752 H\n0.605318 0.503392 0.741248 H\n0.597059 0.340168 0.350286 H\n0.402940 0.659832 0.649714 H\n0.509371 0.388909 0.813784 H\n0.154557 0.664777 0.653985 H\n0.688173 0.480052 0.266968 C\n0.311827 0.519949 0.733033 C\n0.240499 0.882644 0.586595 C\n0.759501 0.117356 0.413405 C\n0.726287 0.057089 0.245507 N\n0.273712 0.942912 0.754493 N\n0.939586 0.147347 0.494950 N\n0.610803 0.150941 0.498005 N\n0.060413 0.852654 0.505051 N\n0.389197 0.849060 0.501995 N\n0.160927 0.473505 0.771855 N\n0.714976 0.379316 0.338135 N\n0.488880 0.466057 0.762765 N\n0.511119 0.533943 0.237236 N\n0.839072 0.526496 0.228146 N\n0.285024 0.620684 0.661865 N\n0.623996 0.781021 0.138941 Cl\n0.768014 0.652656 0.667646 Cl\n0.231985 0.347345 0.332354 Cl\n0.132562 0.719583 0.105820 Cl\n0.867438 0.280417 0.894180 Cl\n0.786249 0.948049 0.804259 Cl\n0.213750 0.051951 0.195742 Cl\n0.376004 0.218980 0.861060 Cl\n",
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"formula_full": "Zn2 H24 C4 N12 Cl8",
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{
"id": "jvasp-112005",
"created_at": "2022-09-04T14:38:41.637272Z",
"updated_at": "2022-09-04T14:38:41.637299Z",
"structure_string": "H22 C26 N2\n1.0\n4.868453 -0.119245 1.410238\n2.006207 7.694148 2.216424\n-0.030276 -0.117159 11.596943\nH C N\n22 26 2\ndirect\n0.237018 0.637580 0.559427 H\n0.464704 0.792477 0.052233 H\n0.001595 0.469167 0.979724 H\n0.772346 0.624892 0.386596 H\n0.022104 0.104196 0.393237 H\n0.560801 0.411191 0.355948 H\n0.292851 0.316256 0.276412 H\n0.590649 0.333617 0.053452 H\n0.843515 0.173587 0.125316 H\n0.195438 0.693382 0.005377 H\n0.647319 0.027344 0.062243 H\n0.829829 0.870475 0.380122 H\n0.559860 0.093115 0.477222 H\n0.400476 0.213656 0.891241 H\n0.606891 0.714496 0.888960 H\n0.418243 0.479286 0.874766 H\n0.191370 -0.002490 0.862943 H\n0.886289 0.920657 0.778914 H\n0.182895 0.941072 0.554537 H\n0.435417 0.780652 0.625976 H\n0.775655 0.306599 0.505874 H\n0.061225 0.398910 0.549940 H\n0.825705 0.592556 0.296206 C\n0.011162 0.902343 0.310246 C\n0.705819 0.469715 0.279199 C\n0.345831 0.087265 0.228555 C\n0.008209 0.675916 0.199370 C\n0.357894 0.862661 0.125976 C\n0.126327 0.812608 0.212795 C\n0.465979 0.996388 0.132148 C\n0.066341 0.628053 0.085038 C\n0.953569 0.502494 0.069530 C\n0.118209 0.035220 0.318068 C\n0.770327 0.421162 0.165984 C\n0.663170 0.284113 0.140627 C\n0.439443 0.188451 0.799486 C\n0.954587 0.468311 0.624320 C\n0.651435 0.237516 0.585165 C\n0.058905 0.603892 0.630289 C\n0.724805 0.416868 0.711772 C\n0.362139 0.027374 0.667818 C\n0.608014 0.278527 0.700437 C\n0.937102 0.694573 0.726948 C\n0.318911 0.065156 0.783432 C\n0.603113 0.509574 0.807211 C\n0.706386 0.643892 0.814860 C\n0.254814 0.891061 0.641639 C\n0.529522 0.116770 0.568976 C\n0.038186 0.827418 0.739655 N\n0.446517 0.221629 0.239455 N\n",
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{
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"created_at": "2022-09-04T14:38:42.089327Z",
"updated_at": "2022-09-04T14:38:42.089356Z",
"structure_string": "Ca2 H24 C16 O8\n1.0\n4.194802 -0.012818 0.104684\n0.368520 7.945648 0.937100\n0.059072 0.097604 12.175074\nCa H C O\n2 24 16 8\ndirect\n0.924373 0.495091 0.840984 Ca\n0.924373 -0.004908 0.840983 Ca\n0.816470 0.349115 0.463225 H\n0.818057 0.136285 0.521200 H\n0.818046 0.636285 0.521198 H\n0.267464 0.181780 0.602611 H\n0.267457 0.681780 0.602612 H\n0.265156 0.895617 0.549311 H\n0.265165 0.395617 0.549310 H\n0.322287 0.301055 0.355760 H\n0.322273 0.801055 0.355759 H\n0.348597 0.087948 0.411348 H\n0.348577 0.587949 0.411348 H\n0.816457 0.849114 0.463222 H\n0.861189 0.769662 0.262148 H\n0.861198 0.269667 0.262147 H\n0.447891 0.836988 0.115430 H\n0.149336 0.689661 0.110256 H\n0.149343 0.189646 0.110259 H\n0.416828 0.487772 0.231345 H\n0.447883 0.336983 0.115432 H\n0.776977 0.015423 0.155904 H\n0.776956 0.515423 0.155904 H\n0.905644 0.563645 0.330062 H\n0.905667 0.063652 0.330061 H\n0.416854 0.987769 0.231349 H\n0.493150 0.198265 0.386061 C\n0.406343 0.206271 0.106277 C\n0.406337 0.706277 0.106275 C\n0.582402 0.083768 0.196514 C\n0.582382 0.583769 0.196512 C\n0.727160 0.157803 0.293243 C\n0.727142 0.657800 0.293243 C\n0.493134 0.698265 0.386062 C\n0.423702 0.287378 0.578782 C\n0.660375 0.743300 0.487920 C\n0.423694 0.787378 0.578781 C\n0.534295 0.174901 0.992748 C\n0.534289 0.674903 0.992748 C\n0.567620 0.322590 0.685758 C\n0.567614 0.822590 0.685757 C\n0.660388 0.243299 0.487920 C\n0.426854 0.930350 0.741913 O\n0.828427 0.745655 0.717938 O\n0.828432 0.245655 0.717939 O\n0.403694 0.570725 0.938606 O\n0.403698 0.070727 0.938605 O\n0.793597 0.744098 0.957268 O\n0.793603 0.244098 0.957270 O\n0.426854 0.430350 0.741914 O\n",
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{
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"structure_string": "H20 C28 O2\n1.0\n5.800296 -0.017765 -1.532290\n-3.200717 6.410135 -0.452043\n0.051199 -0.183795 11.939579\nH C O\n20 28 2\ndirect\n0.693264 0.545686 0.766372 H\n0.302667 0.720294 0.165827 H\n0.302660 0.220291 0.665825 H\n0.550933 0.967797 0.912420 H\n0.829186 0.152940 0.786354 H\n0.829186 0.652937 0.286351 H\n0.083123 0.905042 0.039572 H\n0.083118 0.405042 0.539571 H\n0.680765 0.583147 0.931845 H\n0.680760 0.083145 0.431845 H\n0.550937 0.467798 0.412421 H\n0.793773 0.327502 0.185722 H\n0.089144 0.488891 0.912466 H\n0.089137 0.988885 0.412466 H\n0.100473 0.384309 0.039702 H\n0.100469 0.884304 0.539702 H\n0.578266 0.289725 0.020239 H\n0.578265 0.789726 0.520241 H\n0.693273 0.045687 0.266373 H\n0.793766 0.827504 0.685725 H\n0.170967 0.373780 0.291516 C\n0.170961 0.873780 0.791516 C\n0.462412 0.125725 0.541693 C\n0.462417 0.625728 0.041694 C\n0.694954 0.444571 0.694411 C\n0.694961 0.944573 0.194412 C\n0.472429 0.759440 0.136956 C\n0.408355 0.190686 0.945234 C\n0.472422 0.259438 0.636955 C\n0.392802 0.508947 0.385875 C\n0.392799 0.008946 0.885875 C\n0.207572 0.247338 0.910437 C\n0.408355 0.690686 0.445234 C\n0.207571 0.747336 0.410437 C\n0.910465 0.363982 0.566159 C\n0.918214 0.499236 0.660520 C\n0.968525 0.928547 0.757678 C\n0.968530 0.428546 0.257676 C\n0.684957 0.682265 0.006851 C\n0.684952 0.182264 0.506851 C\n0.988623 0.113703 0.815183 C\n0.988625 0.613702 0.315181 C\n0.910471 0.863983 0.066159 C\n0.207791 0.436566 0.976078 C\n0.207786 0.936562 0.476077 C\n0.167421 0.186494 0.225999 C\n0.167414 0.686494 0.725999 C\n0.918222 0.999237 0.160521 C\n0.374524 0.686471 0.725975 O\n0.374532 0.186472 0.225976 O\n",
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{
"id": "jvasp-98641",
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