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{
"id": "jvasp-104112",
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"structure_string": "H6 C12 S3 O1\n1.0\n4.366097 0.017554 -0.169698\n-1.953204 5.431834 -1.206549\n-0.247412 -0.084802 10.541107\nH C S O\n6 12 3 1\ndirect\n0.623971 0.722459 0.867615 H\n0.216125 0.112900 0.203052 H\n0.497561 0.449509 0.372681 H\n0.415270 0.880430 0.005887 H\n0.837872 0.545240 0.657916 H\n0.299179 0.652691 0.578726 H\n0.780691 0.815595 0.352873 C\n0.590665 0.012654 0.553987 C\n0.935585 0.761457 0.240029 C\n0.325462 0.343544 0.863869 C\n0.537574 0.176620 0.664396 C\n0.122012 0.536067 0.050687 C\n0.569679 0.647878 0.409881 C\n0.545961 0.527584 0.821629 C\n0.143070 0.913184 0.174751 C\n0.664945 0.429558 0.707821 C\n0.252074 0.786822 0.066665 C\n0.462311 0.757954 0.521479 C\n0.843959 0.116049 0.440613 S\n0.869512 0.452359 0.166434 S\n0.266770 0.052246 0.767923 S\n0.141998 0.336649 0.963949 O\n",
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{
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"structure_string": "Cd1 H20 C12 O4\n1.0\n4.173469 0.308211 0.141541\n0.521387 4.233391 -0.152805\n-0.068267 -0.811822 16.522911\nCd H C O\n1 20 12 4\ndirect\n0.054082 0.084873 0.147651 Cd\n0.863883 0.276801 0.441685 H\n0.717193 0.799518 0.377107 H\n0.248086 0.889875 0.981393 H\n0.441618 0.767188 0.803970 H\n0.037232 0.855955 0.844012 H\n0.218578 0.766025 0.660802 H\n0.818444 0.847753 0.703380 H\n-0.013373 0.772980 0.518922 H\n0.591942 0.854975 0.564423 H\n0.665532 0.760518 0.950514 H\n0.345113 0.887448 0.433896 H\n0.547503 0.264835 0.878217 H\n0.139765 0.357484 0.917248 H\n0.339802 0.256995 0.730967 H\n0.938205 0.338058 0.772883 H\n0.113974 0.258260 0.586530 H\n0.715565 0.336496 0.630244 H\n0.212138 0.365482 0.359024 H\n0.190607 0.710434 0.307424 H\n0.475846 0.351397 0.490741 H\n0.501889 0.496915 0.042518 C\n0.442526 0.677681 0.967548 C\n0.342898 0.464865 0.896493 C\n0.240216 0.655495 0.824056 C\n0.135561 0.454088 0.752265 C\n0.021351 0.650062 0.681467 C\n0.527959 0.688502 0.403563 C\n0.790806 0.657007 0.540277 C\n0.667090 0.471223 0.468415 C\n0.360189 0.525431 0.335485 C\n0.576374 0.346228 0.265106 C\n0.911192 0.454194 0.609407 C\n0.296639 0.575741 0.104099 O\n0.824769 0.455613 0.244564 O\n0.512252 0.093439 0.225993 O\n0.741788 0.262351 0.039829 O\n",
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{
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"structure_string": "Sn1 H8 C5 O6\n1.0\n4.790779 -0.034172 -0.264289\n0.679278 5.451084 -0.726560\n0.016354 0.276469 7.142534\nSn H C O\n1 8 5 6\ndirect\n0.968867 0.600476 0.644604 Sn\n0.387413 0.159310 0.363610 H\n0.330194 0.910915 0.204722 H\n0.691310 -0.005415 0.997035 H\n0.841062 0.189007 0.175464 H\n0.432607 0.495209 0.171525 H\n0.231085 0.300873 0.023321 H\n0.293410 0.910992 0.702696 H\n0.989539 0.155594 0.598191 H\n0.497548 0.016735 0.267659 C\n0.642892 0.128515 0.117357 C\n0.543004 0.445948 0.884131 C\n0.683752 0.855457 0.390498 C\n0.443933 0.349852 0.055394 C\n0.586829 0.814377 0.550525 O\n0.104268 0.915076 0.752194 O\n0.938467 0.280590 0.506748 O\n0.396347 0.440530 0.730636 O\n0.787627 0.523507 0.895727 O\n0.928533 0.753935 0.351831 O\n",
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{
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"structure_string": "H6 C7 S1 O1\n1.0\n4.428766 -0.082746 0.081592\n1.347097 4.913999 2.434511\n-0.156258 0.067352 6.757077\nH C S O\n6 7 1 1\ndirect\n0.581110 0.342690 0.367836 H\n0.905049 0.315551 0.977420 H\n0.952510 0.244025 0.641892 H\n0.400787 0.972164 0.981804 H\n0.915674 0.538383 0.098888 H\n0.426546 0.209868 0.206576 H\n0.342916 0.900515 0.864418 C\n0.103820 0.043074 0.684630 C\n0.505837 0.651733 0.879028 C\n0.082811 0.902292 0.562202 C\n0.764835 0.439298 0.049327 C\n0.876532 0.971615 0.367725 C\n0.639790 0.246816 0.257600 C\n0.364091 0.592709 0.671483 S\n0.898175 0.811558 0.283663 O\n",
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{
"id": "jvasp-101956",
"created_at": "2022-09-04T14:36:49.726332Z",
"updated_at": "2022-09-04T14:36:49.726349Z",
"structure_string": "Cd1 H10 C7 O4\n1.0\n3.689188 -0.456763 0.648971\n-0.409665 4.278471 0.169833\n1.104005 -0.057279 11.968882\nCd H C O\n1 10 7 4\ndirect\n0.359469 0.015358 0.796530 Cd\n0.943801 0.717012 0.430782 H\n-0.034898 0.734455 0.209723 H\n0.459244 0.789815 0.177511 H\n0.375099 0.259069 0.289110 H\n0.884479 0.213956 0.323248 H\n0.933057 0.223659 0.110378 H\n0.421365 0.272058 0.079572 H\n0.813233 0.174474 0.535819 H\n0.289739 0.176958 0.498138 H\n0.433598 0.742913 0.399585 H\n0.138115 0.464889 0.630432 C\n0.091635 0.337847 0.517908 C\n0.159788 0.573629 0.413743 C\n0.151476 0.395774 0.305581 C\n0.194885 0.605989 0.196440 C\n0.197814 0.406042 0.093012 C\n0.241693 0.593167 0.980568 C\n0.078844 0.825315 0.982724 O\n-0.019371 0.269248 0.722670 O\n0.340781 0.736415 0.631567 O\n0.444680 0.525172 0.884842 O\n",
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{
"id": "jvasp-103876",
"created_at": "2022-09-04T14:36:50.503101Z",
"updated_at": "2022-09-04T14:36:50.503122Z",
"structure_string": "Sn1 H12 C7 O6\n1.0\n4.583779 -0.154516 -0.613242\n-1.847818 5.058086 -0.749760\n-0.312263 0.392951 9.769172\nSn H C O\n1 12 7 6\ndirect\n0.098492 0.372941 0.629594 Sn\n0.522917 0.827413 0.628699 H\n0.051097 0.902194 0.623557 H\n0.907056 0.001095 0.186122 H\n0.254371 0.570075 0.165574 H\n0.445295 0.854966 0.295479 H\n0.755017 0.706897 0.062085 H\n0.697218 0.406589 0.243234 H\n0.974888 0.278514 0.011057 H\n0.833974 0.008816 0.875479 H\n0.317759 0.829589 0.946880 H\n0.427835 0.110064 0.077742 H\n0.894785 0.696663 0.365861 H\n0.521013 0.980888 0.020485 C\n0.756411 0.141717 0.939409 C\n0.658076 0.560428 0.310585 C\n0.487750 0.708628 0.223957 C\n0.494025 0.429100 0.419950 C\n0.652435 0.305694 0.840398 C\n0.685113 0.849576 0.123183 C\n0.633203 0.346179 0.519333 O\n0.889143 0.979244 0.589770 O\n0.323538 0.764254 0.664837 O\n0.859433 0.464349 0.783961 O\n0.367526 0.291035 0.817377 O\n0.206861 0.402577 0.416656 O\n",
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{
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"structure_string": "H4 C10 S4 O4\n1.0\n5.424203 -0.141234 1.439902\n1.261314 6.409784 1.153321\n-0.033964 -0.068395 8.465245\nH C S O\n4 10 4 4\ndirect\n0.077797 0.834023 0.540679 H\n0.577796 0.334023 0.040679 H\n0.267516 0.009703 0.727277 H\n0.767514 0.509703 0.227277 H\n0.248455 0.665455 0.209094 C\n0.748456 0.165456 0.709093 C\n0.893984 0.393885 0.842084 C\n0.069664 0.558122 0.013917 C\n0.393984 0.893885 0.342084 C\n0.852924 0.490916 0.099227 C\n0.352924 0.990915 0.599227 C\n0.750446 0.395931 0.998513 C\n0.250446 0.895930 0.498514 C\n0.569665 0.058123 0.513917 C\n0.660403 0.003797 0.311290 S\n0.160403 0.503797 0.811289 S\n0.701994 0.978976 0.857940 S\n0.201994 0.478976 0.357940 S\n0.345548 0.839439 0.204486 O\n0.705342 0.184793 0.555427 O\n0.205340 0.684793 0.055427 O\n0.845550 0.339439 0.704486 O\n",
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{
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"structure_string": "H10 C6 S2 N2\n1.0\n4.568589 -0.114974 1.871211\n-0.193768 5.230532 1.892383\n0.130075 0.073843 7.795664\nH C S N\n10 6 2 2\ndirect\n0.318450 0.904251 0.862800 H\n0.035247 0.376208 0.840312 H\n0.463262 0.605019 0.112799 H\n0.480940 0.744828 0.458265 H\n0.620800 0.948442 0.208379 H\n0.035249 0.876211 0.340313 H\n0.463260 0.105016 0.612798 H\n0.480936 0.244824 0.958265 H\n0.620797 0.448438 0.708378 H\n0.318452 0.404256 0.362801 H\n0.576107 0.244183 0.804294 C\n0.361941 0.107223 0.765591 C\n0.576111 0.744186 0.304294 C\n0.361943 0.607228 0.265591 C\n0.866814 0.616260 0.268645 C\n0.866812 0.116255 0.768645 C\n0.923364 0.353675 0.203042 S\n0.923361 0.853670 0.703042 S\n0.077876 0.221813 0.792944 N\n0.077879 0.721817 0.292944 N\n",
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{
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"structure_string": "H10 C14 O1\n1.0\n3.704956 -0.001685 0.411285\n0.180943 5.475263 0.405323\n-0.052232 0.032913 10.925793\nH C O\n10 14 1\ndirect\n0.645936 0.134907 0.271627 H\n0.195270 0.065316 0.684901 H\n0.360058 0.147837 0.095026 H\n0.776894 0.287237 0.074435 H\n0.712771 0.709238 0.901439 H\n0.180783 0.808575 0.528505 H\n0.134749 0.847695 0.302597 H\n0.681960 0.764644 0.676538 H\n0.214412 0.014284 0.910805 H\n0.679442 0.093563 0.495507 H\n0.319717 0.178496 0.859194 C\n0.557562 0.258966 0.453722 C\n0.313467 0.205965 0.731655 C\n0.540318 0.283663 0.326873 C\n0.428544 0.446646 0.528762 C\n0.462235 0.358948 0.921904 C\n0.576702 0.600141 0.727568 C\n0.385552 0.495920 0.270989 C\n0.592064 0.570151 0.854441 C\n0.283851 0.661498 0.471747 C\n0.340444 0.524981 0.136919 C\n0.258765 0.684624 0.345684 C\n0.491335 0.318642 0.058246 C\n0.440740 0.417538 0.663775 C\n0.177929 0.706331 0.092855 O\n",
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{
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"structure_string": "Sn1 H26 C14 O4\n1.0\n5.142142 0.020366 -0.490763\n-0.205533 6.626579 -1.861579\n-0.216497 -0.187957 11.524075\nSn H C O\n1 26 14 4\ndirect\n0.455383 0.591615 0.881420 Sn\n0.867542 0.734050 0.514291 H\n0.349043 0.543545 0.640909 H\n0.259070 0.794294 0.724662 H\n0.478252 0.636053 0.121095 H\n0.143932 0.604021 0.052130 H\n0.824783 0.855636 0.398079 H\n0.054127 0.575331 0.712905 H\n0.727237 0.178562 0.560324 H\n0.049519 0.098727 0.580542 H\n0.002581 0.062309 0.767277 H\n0.712916 0.907148 0.711279 H\n0.695657 0.039072 0.252946 H\n0.345029 0.385857 0.036981 H\n0.410370 0.288167 0.393170 H\n0.957108 0.168171 0.359678 H\n0.410157 0.840970 0.565723 H\n0.368126 0.930442 0.437414 H\n0.832467 0.489613 0.294671 H\n0.117630 0.984566 0.162509 H\n0.559358 0.349292 0.205708 H\n0.045808 0.126060 0.987463 H\n0.794809 0.282015 0.054426 H\n0.315807 0.604480 0.299688 H\n0.173025 0.577092 0.425061 H\n0.664292 0.451416 0.483631 H\n0.178442 0.247915 0.201496 H\n0.467928 0.814568 0.473798 C\n0.534525 0.420762 0.397011 C\n0.694336 0.364049 0.288716 C\n0.892205 0.138335 0.047148 C\n0.021955 0.130410 0.173292 C\n0.361032 0.602855 0.395155 C\n0.839824 0.166517 0.273159 C\n0.699029 0.964535 0.990413 C\n0.844858 0.057639 0.582411 C\n0.762615 0.855655 0.486390 C\n0.651028 0.223186 0.774758 C\n0.254145 0.632825 0.718239 C\n0.341404 0.547749 0.044512 C\n0.810825 0.049948 0.713939 C\n0.774510 0.397613 0.826628 O\n0.796777 0.789826 0.938927 O\n0.456779 0.977497 0.992484 O\n0.407239 0.210874 0.772819 O\n",
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{
"id": "jvasp-101874",
"created_at": "2022-09-04T14:36:50.075867Z",
"updated_at": "2022-09-04T14:36:50.075875Z",
"structure_string": "Sn1 H22 C12 O4\n1.0\n4.947819 0.056721 0.421284\n1.313480 6.991830 2.621098\n-0.005695 -0.316847 9.784166\nSn H C O\n1 22 12 4\ndirect\n0.326700 0.348552 0.120622 Sn\n0.503954 0.675095 0.616944 H\n0.086718 0.045245 0.223038 H\n0.387889 0.014009 0.324896 H\n0.560583 0.657181 0.032448 H\n0.196003 0.730239 0.065187 H\n0.339465 0.494147 0.725364 H\n0.427382 0.974845 0.151689 H\n0.387083 0.346116 0.525705 H\n0.707409 0.368078 0.578244 H\n0.670723 0.678703 0.365015 H\n0.315764 0.668402 0.904430 H\n0.277642 0.896813 0.711428 H\n0.381839 0.614017 0.309632 H\n0.877658 0.923920 0.887931 H\n0.691917 0.109090 0.751773 H\n0.242778 0.114239 0.874267 H\n0.079899 0.293637 0.728055 H\n0.114929 0.795168 0.444678 H\n0.882522 0.710072 0.754126 H\n0.724036 0.884761 0.600677 H\n0.078354 0.073718 0.573871 H\n0.963767 0.600639 0.538919 H\n0.038680 0.181608 0.826469 C\n0.064194 0.958843 0.675748 C\n0.902083 0.040599 0.789460 C\n0.087569 0.697840 0.552950 C\n0.925803 0.810451 0.649183 C\n0.575148 0.559281 0.368966 C\n0.871170 0.282328 0.926543 C\n0.367124 0.580552 0.613076 C\n0.769256 0.429250 0.299077 C\n0.303453 0.057367 0.216807 C\n0.352487 0.639265 0.018653 C\n0.512411 0.449755 0.526274 C\n0.021265 0.446940 0.281926 O\n-0.023104 0.393341 0.971334 O\n0.625575 0.255143 0.957992 O\n0.680207 0.302344 0.264949 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-H-O-Sn",
"density": 1.6960801047400422,
"density_atomic": 0.11413613252347561,
"volume": 341.6972271421449,
"volume_molar": 5.276278972183819,
"formula_full": "Sn1 H22 C12 O4",
"formula_reduced": "SnH22(C3O)4",
"formula_anonymous": "AB4C12D22",
"energy_above_hull": 4.615010915384615,
"spacegroup": 1
},
{
"id": "jvasp-44056",
"created_at": "2022-09-04T14:36:50.419576Z",
"updated_at": "2022-09-04T14:36:50.419594Z",
"structure_string": "V6 O7 F5\n1.0\n5.547590 -0.027229 0.036112\n1.710451 5.258958 0.032887\n2.230763 1.677444 6.706090\nV O F\n6 7 5\ndirect\n0.703392 0.679787 0.835333 V\n0.339564 0.337211 0.668850 V\n0.678196 0.617157 0.314880 V\n0.329598 0.331190 0.160045 V\n0.974580 0.995029 0.513826 V\n0.973609 0.037098 0.004712 V\n0.689667 0.321734 0.995291 O\n0.970554 0.344252 0.334409 O\n0.631271 0.038856 0.671056 O\n0.775423 0.770081 0.038673 O\n0.229486 0.233128 0.964632 O\n0.043375 0.633463 0.667813 O\n0.432969 0.427238 0.363347 O\n0.097196 0.103408 0.702162 F\n0.367138 0.952532 0.336860 F\n0.576221 0.575261 0.627183 F\n0.889333 0.890876 0.306194 F\n0.298419 0.711692 0.994738 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.357996750858646,
"density_atomic": 0.09215109859345977,
"volume": 195.33136636178435,
"volume_molar": 6.535072128187747,
"formula_full": "V6 O7 F5",
"formula_reduced": "V6O7F5",
"formula_anonymous": "A5B6C7",
"energy_above_hull": 2.8037372840277777,
"spacegroup": 1
}
]
}