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{
"id": "jvasp-38891",
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"updated_at": "2022-09-04T14:38:06.887527Z",
"structure_string": "Zr2 Zn1 Ag2 F14\n1.0\n4.522014 -3.347745 -0.026256\n4.522014 3.347745 -0.026256\n-0.122948 0.000000 9.240188\nZr Zn Ag F\n2 1 2 14\ndirect\n0.107728 0.107728 0.205440 Zr\n0.892271 0.892271 0.794559 Zr\n0.500001 0.500001 0.000001 Zn\n0.690460 0.690460 0.388464 Ag\n0.309539 0.309539 0.611534 Ag\n0.688079 0.688079 0.878036 F\n0.101253 0.101253 0.716601 F\n0.001811 0.641925 0.618018 F\n0.641925 0.001811 0.618018 F\n0.499999 0.499999 0.499999 F\n0.358075 0.998189 0.381980 F\n0.898747 0.898747 0.283400 F\n0.612386 0.206542 0.859539 F\n0.311919 0.311919 0.121963 F\n0.387612 0.793457 0.140459 F\n0.793457 0.387612 0.140459 F\n0.000000 0.000000 0.000000 F\n0.998189 0.358075 0.381980 F\n0.206542 0.612386 0.859539 F\n",
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{
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"structure_string": "Ag2 Bi1 Sb1 Te2 Se2\n1.0\n5.521331 0.027801 -4.887250\n-1.086100 5.383003 -4.920848\n-0.023031 -0.027801 7.373586\nAg Bi Sb Te Se\n2 1 1 2 2\ndirect\n0.995969 0.995968 -0.000001 Ag\n0.245991 0.745991 0.500000 Ag\n0.763149 0.263149 0.500000 Bi\n0.511841 0.511840 -0.000001 Sb\n0.243250 0.243249 -0.000000 Te\n0.492139 0.992139 0.499999 Te\n0.744657 0.744657 -0.000001 Se\n0.003004 0.503003 0.500000 Se\n",
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"density_atomic": 0.03671917024867993,
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{
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"created_at": "2022-09-04T14:38:12.350483Z",
"updated_at": "2022-09-04T14:38:12.350518Z",
"structure_string": "Ag4 H4 I2 O2 F2\n1.0\n4.687874 0.000000 -0.423957\n0.000000 7.878845 0.000000\n-0.208260 0.000000 6.148403\nAg H I O F\n4 4 2 2 2\ndirect\n0.898113 0.465582 0.698263 Ag\n0.101886 -0.034417 0.301736 Ag\n0.998923 0.097052 0.715952 Ag\n0.001076 0.597051 0.284047 Ag\n0.280465 0.730334 0.956777 H\n0.719534 0.230335 0.043222 H\n0.414432 0.537582 -0.003125 H\n0.585567 0.037582 0.003124 H\n0.663855 0.797498 0.522019 I\n0.336144 0.297499 0.477981 I\n0.231362 0.606798 -0.025027 O\n0.768637 0.106798 0.025026 O\n0.316142 0.927852 -0.028389 F\n0.683857 0.427852 0.028389 F\n",
"nsites": 14,
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{
"id": "jvasp-51768",
"created_at": "2022-09-04T14:36:43.644621Z",
"updated_at": "2022-09-04T14:36:43.644657Z",
"structure_string": "Ag1 H4 W1 S4 N1\n1.0\n-3.975878 3.975878 2.927804\n3.975878 -3.975878 2.927804\n3.975878 3.975878 -2.927804\nAg H W S N\n1 4 1 4 1\ndirect\n0.750000 0.250000 0.500000 Ag\n0.356130 0.498637 0.054897 H\n0.443740 0.301233 0.945103 H\n0.698767 0.643868 0.142507 H\n0.501362 0.556261 0.857494 H\n0.250000 0.750000 0.500000 W\n0.254324 0.833913 0.175905 S\n0.658009 0.078420 0.824096 S\n0.921580 0.745675 0.579589 S\n0.166087 0.341992 0.420412 S\n0.499999 0.499999 0.000000 N\n",
"nsites": 11,
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"density_atomic": 0.05941889825767681,
"volume": 185.12628679679062,
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{
"id": "jvasp-120553",
"created_at": "2022-09-04T14:38:45.436278Z",
"updated_at": "2022-09-04T14:38:45.436308Z",
"structure_string": "Ag4 Hg4 S4 Br1 Cl3\n1.0\n4.523090 -0.004324 0.004703\n0.006751 6.901585 0.033823\n0.002323 0.003083 12.992741\nAg Hg S Br Cl\n4 4 4 1 3\ndirect\n-0.000863 0.791415 0.460286 Ag\n0.000946 0.208780 0.541747 Ag\n0.001209 0.291823 0.042169 Ag\n0.998701 0.700468 0.951448 Ag\n0.499985 0.623132 0.244786 Hg\n0.500024 0.374834 0.756181 Hg\n0.500300 0.125474 0.262602 Hg\n0.499675 0.876512 0.740134 Hg\n0.499526 0.857760 0.385180 S\n0.500544 0.140694 0.616874 S\n0.500754 0.359808 0.121287 S\n0.499122 0.638598 0.878672 S\n0.000646 0.873328 0.133513 Br\n-0.000540 0.137982 0.863052 Cl\n0.999709 0.370315 0.365356 Cl\n0.000255 0.629081 0.636707 Cl\n",
"nsites": 16,
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"elements": [
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],
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"density": 6.339210758575263,
"density_atomic": 0.03944893752057689,
"volume": 405.58760274986537,
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"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
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{
"id": "jvasp-119306",
"created_at": "2022-09-04T14:38:50.512563Z",
"updated_at": "2022-09-04T14:38:50.512583Z",
"structure_string": "Ag6 Mo2 Cl1 O7 F3\n1.0\n7.456066 0.000000 0.000000\n-3.728033 6.457143 0.000000\n-0.000000 -0.000000 5.951499\nAg Mo Cl O F\n6 2 1 7 3\ndirect\n0.156056 0.843944 0.183370 Ag\n0.828290 0.171711 0.736238 Ag\n0.828290 0.656578 0.736238 Ag\n0.156055 0.312109 0.183370 Ag\n0.687891 0.843944 0.183370 Ag\n0.343422 0.171711 0.736238 Ag\n0.666667 0.333333 0.248316 Mo\n0.333334 0.666666 0.679306 Mo\n0.000000 0.000000 0.494197 Cl\n0.794126 0.588250 0.131256 O\n0.209374 0.418748 0.811089 O\n0.411750 0.205875 0.131256 O\n0.209374 0.790626 0.811089 O\n0.581252 0.790626 0.811089 O\n0.794125 0.205875 0.131256 O\n0.666667 0.333333 0.554140 O\n0.450685 0.549315 0.432912 F\n0.098632 0.549315 0.432912 F\n0.450685 0.901368 0.432912 F\n",
"nsites": 19,
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{
"id": "jvasp-56688",
"created_at": "2022-09-04T14:37:02.003016Z",
"updated_at": "2022-09-04T14:37:02.003046Z",
"structure_string": "Ag6 Mo2 Cl1 O7 F3\n1.0\n3.731795 -6.463659 -0.000000\n3.731795 6.463659 0.000000\n0.000000 0.000000 5.942608\nAg Mo Cl O F\n6 2 1 7 3\ndirect\n0.821425 0.178574 0.818505 Ag\n0.495107 0.504892 0.262500 Ag\n0.009786 0.504892 0.262500 Ag\n0.357148 0.178574 0.818505 Ag\n0.821425 0.642851 0.818505 Ag\n0.495106 0.990213 0.262500 Ag\n0.333332 0.666666 0.749371 Mo\n0.000000 0.000000 0.322317 Mo\n0.666666 0.333332 0.504144 Cl\n0.078728 0.539364 0.867370 O\n0.247650 0.123824 0.189594 O\n0.460635 0.921270 0.867370 O\n0.876175 0.123824 0.189594 O\n0.876174 0.752349 0.189594 O\n0.460635 0.539363 0.867370 O\n0.333332 0.666666 0.442474 O\n0.117329 0.882670 0.569080 F\n0.117329 0.234660 0.569080 F\n0.765338 0.882669 0.569080 F\n",
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{
"id": "jvasp-103900",
"created_at": "2022-09-04T14:37:01.870945Z",
"updated_at": "2022-09-04T14:37:01.870981Z",
"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n5.032582 -0.030513 0.212828\n0.800615 6.453481 1.987840\n0.146263 -0.043028 9.148401\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.002348 0.682355 0.914988 Al\n0.771364 0.365385 0.380037 H\n0.486947 0.597098 0.490371 H\n0.649524 0.410852 0.644520 H\n0.226415 0.222171 0.697692 H\n0.075821 0.416045 0.544958 H\n0.731122 0.809320 0.248900 H\n0.448187 0.946493 0.310883 H\n0.440462 0.317646 0.366156 H\n0.866636 0.787577 0.490466 H\n0.810886 0.056488 0.621977 H\n0.497728 0.995354 0.580378 H\n0.361676 0.090729 0.017187 H\n0.579631 0.273539 0.908113 H\n0.612686 0.283573 0.163360 H\n0.914072 0.151747 0.117517 H\n0.013567 0.008431 0.383307 H\n0.569787 0.125321 0.996165 C\n0.699679 0.138678 0.141957 C\n0.675879 0.070418 0.527794 C\n0.819145 0.949415 0.421966 C\n0.663395 0.952086 0.280916 C\n0.502584 0.432647 0.555427 C\n0.598324 0.300635 0.448229 C\n0.135634 0.510006 0.738713 C\n0.728697 0.961171 0.940695 C\n0.230746 0.385546 0.631800 C\n0.145444 0.530825 0.139300 Cl\n0.251673 0.663395 0.752094 O\n0.980462 0.968756 0.901166 O\n0.639517 0.791201 0.940744 O\n0.929669 0.469955 0.828617 O\n",
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{
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"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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{
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"created_at": "2022-09-04T14:36:40.228944Z",
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"structure_string": "Al1 H16 C10 Cl1 O4\n1.0\n4.617430 -0.029586 0.731433\n-0.012100 6.438320 2.086394\n0.195199 -0.135912 10.086828\nAl H C Cl O\n1 16 10 1 4\ndirect\n0.159652 0.725049 0.968043 Al\n0.230502 0.274128 0.433456 H\n0.606300 0.455836 0.504667 H\n0.614735 0.244646 0.656239 H\n0.083026 0.302577 0.743320 H\n0.078282 0.518153 0.595346 H\n0.335422 0.882911 0.205433 H\n0.182147 0.089353 0.265327 H\n0.212758 0.067296 0.590740 H\n0.360470 0.811607 0.453262 H\n0.759333 0.195761 0.364992 H\n0.740191 0.994704 0.524959 H\n0.322324 0.187273 0.962483 H\n0.678558 0.304093 0.896288 H\n0.557707 0.326422 0.132125 H\n0.822158 0.133830 0.133047 H\n0.710291 0.828268 0.350353 H\n0.552586 0.172421 0.973052 C\n0.592731 0.168499 0.123661 C\n0.612500 0.077407 0.443564 C\n0.520000 0.921350 0.375558 C\n0.390001 0.013466 0.241342 C\n0.470115 0.331385 0.583601 C\n0.361364 0.185753 0.512119 C\n0.324684 0.565161 0.740381 C\n0.673583 0.977389 0.947297 C\n0.223176 0.425059 0.665529 C\n0.015879 0.560794 0.183116 Cl\n0.556179 0.661233 0.701729 O\n0.951534 0.959938 0.928086 O\n0.517886 0.823741 0.953302 O\n0.137343 0.574934 0.855835 O\n",
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{
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"created_at": "2022-09-04T14:38:41.429359Z",
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"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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{
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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
}
]
}