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{
"id": "jvasp-96907",
"created_at": "2022-09-04T14:36:40.842906Z",
"updated_at": "2022-09-04T14:36:40.842934Z",
"structure_string": "Fe2 Mo6 S8\n1.0\n6.478066 0.025115 -0.143317\n-0.668077 6.410866 -0.849425\n0.007136 -0.015610 6.516788\nFe Mo S\n2 6 8\ndirect\n0.994058 0.148323 0.908103 Fe\n0.005943 0.851678 0.091896 Fe\n0.778441 0.589806 0.450397 Mo\n0.221560 0.410195 0.549602 Mo\n0.456559 0.781109 0.599110 Mo\n0.543441 0.218892 0.400890 Mo\n0.584011 0.462868 0.776171 Mo\n0.415990 0.537134 0.223828 Mo\n0.737450 0.358688 0.118099 S\n0.262551 0.641313 0.881901 S\n0.796059 0.813937 0.786577 S\n0.203942 0.186065 0.213422 S\n0.641419 0.859809 0.268128 S\n0.358582 0.140192 0.731872 S\n0.141912 0.726254 0.387537 S\n0.858089 0.273748 0.612463 S\n",
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"formula_full": "Fe2 Mo6 S8",
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{
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"created_at": "2022-09-04T14:36:41.033286Z",
"updated_at": "2022-09-04T14:36:41.033317Z",
"structure_string": "Mo2 H4 O8\n1.0\n3.846455 0.134229 -0.285071\n1.707719 5.453022 -0.221208\n0.628762 2.194848 7.061579\nMo H O\n2 4 8\ndirect\n0.158950 0.094159 0.775143 Mo\n0.812140 0.906016 0.230705 Mo\n0.230212 0.522051 0.830104 H\n0.740849 0.478117 0.175734 H\n0.677649 0.626393 0.826090 H\n0.293419 0.373787 0.179750 H\n0.126128 0.196942 0.539495 O\n0.845006 0.803237 0.466354 O\n0.253266 0.935991 0.163510 O\n0.717806 0.064197 0.842326 O\n0.075018 0.406374 0.838390 O\n0.896043 0.593801 0.167463 O\n0.407828 0.731225 0.821161 O\n0.563248 0.268964 0.184696 O\n",
"nsites": 14,
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"density_atomic": 0.094432333888824,
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"spacegroup": 2
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{
"id": "jvasp-11170",
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"updated_at": "2022-09-04T14:36:41.105650Z",
"structure_string": "Tl4 Si2 Se6\n1.0\n6.916449 0.011532 -0.013362\n-2.738696 -6.363452 0.096351\n-3.252108 1.379904 -8.061229\nTl Si Se\n4 2 6\ndirect\n0.742799 0.319480 0.104359 Tl\n0.257201 0.680521 0.895641 Tl\n0.887805 0.059618 0.668861 Tl\n0.112195 0.940382 0.331139 Tl\n0.431732 0.547345 0.318597 Si\n0.568267 0.452655 0.681403 Si\n0.764066 0.712663 0.909021 Se\n0.235934 0.287338 0.090979 Se\n0.521335 0.885832 0.271052 Se\n0.478665 0.114169 0.728948 Se\n0.234484 0.473455 0.494865 Se\n0.765516 0.526546 0.505135 Se\n",
"nsites": 12,
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"elements": [
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"volume": 353.944003353815,
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},
{
"id": "jvasp-104035",
"created_at": "2022-09-04T14:36:41.152236Z",
"updated_at": "2022-09-04T14:36:41.152262Z",
"structure_string": "H24 C22 O4\n1.0\n7.317986 -0.014493 0.854645\n1.447208 6.948142 2.600550\n0.150725 -0.039549 8.182395\nH C O\n24 22 4\ndirect\n0.857780 0.502596 0.579227 H\n0.346424 0.265478 0.288956 H\n0.653576 0.734522 0.711045 H\n0.650523 0.337243 0.136703 H\n0.349477 0.662757 0.863298 H\n0.822194 0.602017 0.972871 H\n0.177806 0.397983 0.027130 H\n0.086003 0.481735 0.820579 H\n0.789249 0.935377 0.953253 H\n0.210751 0.064623 0.046748 H\n0.007597 0.818796 0.042711 H\n0.992403 0.181204 0.957290 H\n0.913997 0.518265 0.179422 H\n0.171431 0.976446 0.782220 H\n0.828569 0.023554 0.217781 H\n0.022548 0.149510 0.422011 H\n0.977452 0.850490 0.577990 H\n0.491416 0.960875 0.847788 H\n0.508584 0.039125 0.152213 H\n0.142221 0.497404 0.420774 H\n0.527282 0.944525 0.378876 H\n0.149271 0.221671 0.655241 H\n0.850729 0.778329 0.344760 H\n0.472718 0.055475 0.621125 H\n0.440265 0.562603 0.803701 C\n0.198585 0.829357 0.421206 C\n0.801415 0.170643 0.578796 C\n0.331159 0.695653 0.344957 C\n0.668841 0.304347 0.655044 C\n0.276057 0.525940 0.355487 C\n0.723943 0.474060 0.644514 C\n0.390023 0.396525 0.280858 C\n0.609977 0.603475 0.719143 C\n0.559735 0.437397 0.196300 C\n0.619219 0.604912 0.185315 C\n0.494746 0.262847 0.739616 C\n0.809986 0.631286 0.097126 C\n0.190014 0.368714 0.902875 C\n0.855864 0.827441 0.068690 C\n0.144136 0.172559 0.931311 C\n0.786887 0.888618 0.229312 C\n0.213113 0.111383 0.770689 C\n0.574322 0.912730 0.257020 C\n0.425678 0.087270 0.742981 C\n0.505255 0.737153 0.260385 C\n0.380781 0.395088 0.814686 C\n0.920141 0.252426 0.452861 O\n0.807959 0.993390 0.630289 O\n0.192041 0.006610 0.369712 O\n0.079860 0.747574 0.547141 O\n",
"nsites": 50,
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"density_atomic": 0.12018652508256868,
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"formula_full": "H24 C22 O4",
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"formula_anonymous": "A2B11C12",
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"spacegroup": 2
},
{
"id": "jvasp-101900",
"created_at": "2022-09-04T14:36:41.263510Z",
"updated_at": "2022-09-04T14:36:41.263532Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.452523 0.066254 0.491214\n1.379713 4.251248 0.586566\n0.226760 0.041525 7.595813\nZn H C O\n1 4 4 4\ndirect\n0.328251 0.829714 0.724747 Zn\n0.226370 0.124966 0.302973 H\n0.822151 0.990835 0.298837 H\n0.834698 0.668435 0.150655 H\n0.430433 0.534339 0.146549 H\n0.703785 0.324272 0.486884 C\n0.892176 0.208516 0.304068 C\n0.764632 0.450766 0.145437 C\n0.952945 0.335005 0.962621 C\n0.742440 0.118043 0.624097 O\n0.517696 0.618587 0.495915 O\n0.914234 0.541201 0.825400 O\n0.139033 0.040678 0.953604 O\n",
"nsites": 13,
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"elements": [
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],
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"density_atomic": 0.11788948986543422,
"volume": 110.27276489905029,
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"formula_full": "Zn1 H4 C4 O4",
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"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-101989",
"created_at": "2022-09-04T14:36:41.310643Z",
"updated_at": "2022-09-04T14:36:41.310671Z",
"structure_string": "H22 C10\n1.0\n3.953022 0.003867 0.513322\n1.055731 4.372601 0.034733\n0.121011 -0.049282 13.351936\nH C\n22 10\ndirect\n0.050825 0.904397 0.882932 H\n0.911950 0.250394 0.437234 H\n0.088047 0.749606 0.562763 H\n0.314349 0.223923 0.481185 H\n0.685646 0.776079 0.518812 H\n0.994544 0.708586 0.336176 H\n0.005454 0.291417 0.663822 H\n0.604098 0.315399 0.619449 H\n0.226295 0.180411 0.255706 H\n0.773703 0.819592 0.744290 H\n0.627935 0.160275 0.299331 H\n0.395900 0.684602 0.380548 H\n0.300722 0.634946 0.152719 H\n0.372061 0.839724 0.700667 H\n0.450426 0.890870 0.928878 H\n0.549574 0.109130 0.071118 H\n0.193206 0.632326 0.974140 H\n0.949176 0.095603 0.117064 H\n0.301811 0.376689 0.802152 H\n0.698188 0.623313 0.197845 H\n0.699279 0.365053 0.847277 H\n0.806796 0.367674 0.025857 H\n0.909117 0.611805 0.543760 C\n0.281504 0.748997 0.906597 C\n0.718497 0.251003 0.093400 C\n0.473022 0.521780 0.821134 C\n0.526979 0.478220 0.178863 C\n0.597539 0.678442 0.725758 C\n0.402459 0.321561 0.274239 C\n0.781646 0.454446 0.638569 C\n0.218352 0.545556 0.361429 C\n0.090879 0.388196 0.456237 C\n",
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"elements": [
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"formula_full": "H22 C10",
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},
{
"id": "jvasp-54725",
"created_at": "2022-09-04T14:36:42.057873Z",
"updated_at": "2022-09-04T14:36:42.057903Z",
"structure_string": "Mo2 H8 O10\n1.0\n4.038469 -0.136300 0.030474\n-1.396882 6.420894 0.078539\n-0.129545 -0.237742 7.498284\nMo H O\n2 8 10\ndirect\n0.921169 0.006835 0.749792 Mo\n0.078832 -0.006835 0.250207 Mo\n0.239511 0.375654 0.153284 H\n0.266431 0.381060 0.646886 H\n0.760490 0.624346 0.846715 H\n0.733571 0.618940 0.353113 H\n0.331427 0.414536 0.404074 H\n0.338749 0.419062 0.903498 H\n0.661252 0.580938 0.096501 H\n0.668574 0.585464 0.595925 H\n0.123858 0.295490 0.260268 O\n0.000000 0.000000 0.000000 O\n0.000001 0.000000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.500001 0.500000 0.500000 O\n0.497152 0.006478 0.752248 O\n0.502849 -0.006478 0.247751 O\n0.876144 0.704510 0.739731 O\n0.128041 0.301962 0.750888 O\n0.871960 0.698037 0.249111 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.0949248899259074,
"density_atomic": 0.10356282576599539,
"volume": 193.11948908376496,
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"formula_full": "Mo2 H8 O10",
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"formula_anonymous": "AB4C5",
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"spacegroup": 2
},
{
"id": "jvasp-101903",
"created_at": "2022-09-04T14:36:42.267238Z",
"updated_at": "2022-09-04T14:36:42.267266Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.454606 -0.070306 -0.467428\n-1.372677 4.253262 0.573060\n-0.258148 0.046116 7.590546\nZn H C O\n1 4 4 4\ndirect\n0.611696 0.160263 0.268297 Zn\n0.509651 0.864682 0.689630 H\n0.105605 -0.000945 0.694459 H\n0.118470 0.321381 0.842178 H\n0.714363 0.455696 0.846970 H\n0.987041 0.665702 0.506188 C\n0.175638 0.781295 0.688940 C\n0.048379 0.539125 0.847677 C\n0.236866 0.654742 0.030429 C\n0.026075 0.871983 0.369000 O\n0.800290 0.371572 0.497171 O\n0.197714 0.448473 0.167628 O\n0.423598 0.948874 0.039443 O\n",
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"elements": [
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],
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"density_atomic": 0.11793155185153614,
"volume": 110.2334345295963,
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"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-54764",
"created_at": "2022-09-04T14:36:42.289812Z",
"updated_at": "2022-09-04T14:36:42.289835Z",
"structure_string": "U3 H2 O10\n1.0\n5.523002 -0.031438 -0.012961\n1.631762 5.567246 -0.053234\n2.300138 1.405675 6.942210\nU H O\n3 2 10\ndirect\n0.000000 0.000000 0.000000 U\n0.557050 0.437023 0.748753 U\n0.442950 0.562976 0.251247 U\n0.893001 0.302361 0.402189 H\n0.106998 0.697638 0.597812 H\n0.897019 0.076191 0.765707 O\n0.102980 0.923808 0.234293 O\n0.699540 0.327147 0.446833 O\n0.300460 0.672853 0.553168 O\n0.300690 0.682897 0.958827 O\n0.699309 0.317102 0.041174 O\n0.689933 0.769900 0.146154 O\n0.310066 0.230100 0.853847 O\n0.792672 0.635826 0.660228 O\n0.207327 0.364174 0.339773 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 6.786427605789513,
"density_atomic": 0.06997314311101653,
"volume": 214.36796080750028,
"volume_molar": 8.606360229446201,
"formula_full": "U3 H2 O10",
"formula_reduced": "U3(HO5)2",
"formula_anonymous": "A2B3C10",
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"spacegroup": 2
},
{
"id": "jvasp-101872",
"created_at": "2022-09-04T14:36:44.183217Z",
"updated_at": "2022-09-04T14:36:44.183241Z",
"structure_string": "Sn1 H6 C4 O4\n1.0\n4.761210 0.178116 -2.043871\n-1.240353 5.137026 -0.851810\n0.090228 -0.053408 6.020156\nSn H C O\n1 6 4 4\ndirect\n0.409761 0.688657 0.475061 Sn\n0.197624 0.302227 0.076746 H\n0.922270 0.479552 0.079208 H\n0.187520 0.602171 0.979751 H\n0.632076 0.775244 -0.029603 H\n0.897279 0.897816 0.870867 H\n0.621928 0.075146 0.873327 H\n0.143935 0.493479 0.103764 C\n0.675621 0.883893 0.846339 C\n0.061237 0.154986 0.515904 C\n0.758249 0.222344 0.434198 C\n0.062581 0.915563 0.484926 O\n0.277219 0.338223 0.609054 O\n0.542252 0.039125 0.341052 O\n0.756927 0.461770 0.465184 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 2.6362597401427377,
"density_atomic": 0.10056624987614111,
"volume": 149.15540768870494,
"volume_molar": 5.988232401443782,
"formula_full": "Sn1 H6 C4 O4",
"formula_reduced": "SnH6(CO)4",
"formula_anonymous": "AB4C4D6",
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"spacegroup": 2
},
{
"id": "jvasp-101945",
"created_at": "2022-09-04T14:36:43.150419Z",
"updated_at": "2022-09-04T14:36:43.150439Z",
"structure_string": "Cd1 H4 C4 O4\n1.0\n3.657038 -0.078462 -0.106265\n-1.124614 4.400027 -0.270047\n0.061925 -0.053981 7.531503\nCd H C O\n1 4 4 4\ndirect\n0.362299 0.764708 0.266674 Cd\n0.588179 0.975275 0.668755 H\n0.046379 0.997546 0.747351 H\n0.678120 0.531869 0.785988 H\n0.136319 0.554133 0.864587 H\n0.031151 0.245251 0.522165 C\n0.868290 0.137405 0.696759 C\n0.856203 0.392004 0.836585 C\n0.693337 0.284179 0.011181 C\n0.960856 0.050487 0.384873 O\n0.239739 0.515452 0.518679 O\n0.484662 0.014008 0.014669 O\n0.763711 0.478940 0.148476 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 3.1486996658427278,
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"volume": 120.49584066591923,
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"formula_full": "Cd1 H4 C4 O4",
"formula_reduced": "CdH4(CO)4",
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},
{
"id": "jvasp-101954",
"created_at": "2022-09-04T14:36:43.287130Z",
"updated_at": "2022-09-04T14:36:43.287147Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.926606 0.068910 -0.058839\n1.478355 4.380165 0.340175\n-0.191782 -0.103008 9.365599\nCd H C O\n1 8 6 4\ndirect\n0.605360 0.719559 0.796053 Cd\n0.851979 0.682862 0.485703 H\n0.278581 0.588953 0.416764 H\n0.743579 0.477479 0.274490 H\n0.372188 0.283199 0.193898 H\n0.932856 0.850142 0.175350 H\n0.359358 0.756457 0.106342 H\n0.839045 0.156082 0.398143 H\n0.467708 0.961826 0.317569 H\n0.960596 0.134049 0.994921 C\n0.129781 0.951982 0.134591 C\n0.251481 0.128518 0.248448 C\n0.250452 0.305150 0.597181 C\n0.081500 0.487250 0.457489 C\n0.959784 0.310758 0.343611 C\n-0.005496 0.990158 0.880008 O\n0.419508 0.018489 0.594413 O\n0.216330 0.449020 0.712108 O\n0.791557 0.420713 -0.002305 O\n",
"nsites": 19,
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"elements": [
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"density_atomic": 0.11858756002843174,
"volume": 160.2191662889825,
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"formula_full": "Cd1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
"energy_above_hull": 4.253605460526315,
"spacegroup": 2
}
]
}