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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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{
"id": "jvasp-109207",
"created_at": "2022-09-04T14:38:20.683384Z",
"updated_at": "2022-09-04T14:38:20.683410Z",
"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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"volume": 217.86984688978922,
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{
"id": "jvasp-30064",
"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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],
"chemical_system": "Ag-Br-Cl-Hg-S",
"density": 6.339210758575263,
"density_atomic": 0.03944893752057689,
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"formula_full": "Ag4 Hg4 S4 Br1 Cl3",
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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",
"nsites": 19,
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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",
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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-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-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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{
"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",
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"formula_full": "Al1 H6 C5 Cl1 O4",
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{
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"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": [
"Al",
"H",
"C",
"Cl",
"O"
],
"chemical_system": "Al-C-Cl-H-O",
"density": 1.836452565961429,
"density_atomic": 0.09765033395986718,
"volume": 174.09054644899365,
"volume_molar": 6.167045739418575,
"formula_full": "Al1 H6 C5 Cl1 O4",
"formula_reduced": "AlH6C5ClO4",
"formula_anonymous": "ABC4D5E6",
"energy_above_hull": 4.151648874558823,
"spacegroup": 1
}
]
}