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{
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"results": [
{
"id": "jvasp-95247",
"created_at": "2022-09-04T14:35:56.268489Z",
"updated_at": "2022-09-04T14:35:56.268520Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.492110 -0.000000 0.000000\n-0.000000 4.752113 0.000000\n0.000000 0.000000 8.472122\nLi H Ir\n12 24 4\ndirect\n0.540714 0.250000 0.869265 Li\n0.770557 0.750000 0.758831 Li\n0.270557 0.750000 0.741168 Li\n0.229443 0.250000 0.241168 Li\n0.602915 0.750000 0.478542 Li\n0.102915 0.750000 0.021458 Li\n0.729443 0.250000 0.258832 Li\n0.897085 0.250000 0.978542 Li\n0.959286 0.750000 0.369265 Li\n0.459286 0.750000 0.130735 Li\n0.040714 0.250000 0.630735 Li\n0.397085 0.250000 0.521458 Li\n0.387476 0.750000 0.559471 H\n0.104712 0.495644 0.820787 H\n0.612524 0.250000 0.440529 H\n0.112524 0.250000 0.059471 H\n0.887476 0.750000 0.940529 H\n0.225673 0.250000 0.896886 H\n0.334239 0.250000 0.733681 H\n0.165761 0.750000 0.233681 H\n0.665761 0.750000 0.266318 H\n0.725673 0.250000 0.603113 H\n0.604712 0.004356 0.679212 H\n0.834239 0.250000 0.766318 H\n0.895288 0.995643 0.179212 H\n0.345901 0.498625 0.971226 H\n0.895288 0.504356 0.179212 H\n0.395288 0.995643 0.320788 H\n0.104712 0.004356 0.820787 H\n0.604712 0.495644 0.679212 H\n0.274327 0.750000 0.396886 H\n0.845901 0.001375 0.528774 H\n0.654099 -0.001375 0.028774 H\n0.154099 0.501375 0.471226 H\n0.654099 0.501375 0.028774 H\n0.154099 -0.001375 0.471226 H\n0.345901 0.001375 0.971226 Ir\n0.845901 0.498625 0.528774 Ir\n0.395288 0.504356 0.320788 Ir\n0.774327 0.750000 0.103113 Ir\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Li12 H24 Ir4",
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{
"id": "jvasp-103968",
"created_at": "2022-09-04T14:36:32.215678Z",
"updated_at": "2022-09-04T14:36:32.215689Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.890062 -0.125520 -0.338017\n-0.786156 4.170664 -0.237144\n-0.012827 0.096139 10.065311\nCd H C O\n1 8 6 4\ndirect\n0.955196 0.634045 0.185836 Cd\n0.847911 0.410677 0.525398 H\n0.428693 0.500329 0.514467 H\n0.657093 0.950421 0.661917 H\n0.710756 0.468095 0.803585 H\n0.511978 0.950201 0.909865 H\n0.076346 0.923686 0.842233 H\n0.211078 0.945031 0.615382 H\n0.272622 0.475029 0.746664 H\n0.251106 0.264796 0.006039 C\n0.321444 0.096011 0.879471 C\n0.452165 0.312615 0.768982 C\n0.456394 0.109099 0.386218 C\n0.566181 0.299413 0.520434 C\n0.470013 0.107235 0.641696 C\n0.001284 0.129102 0.071315 O\n0.204102 0.857916 0.382102 O\n0.601473 0.204228 0.283365 O\n0.427609 0.550011 0.044702 O\n",
"nsites": 19,
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"elements": [
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],
"chemical_system": "C-Cd-H-O",
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"density_atomic": 0.11699249927074583,
"volume": 162.40357389092023,
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"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-103883",
"created_at": "2022-09-04T14:36:55.635981Z",
"updated_at": "2022-09-04T14:36:55.636004Z",
"structure_string": "Ti1 H18 C10 O4\n1.0\n4.853474 0.105298 0.984339\n0.899336 6.539061 1.421801\n-0.221833 -0.099609 8.851490\nTi H C O\n1 18 10 4\ndirect\n0.252022 0.259730 0.813203 Ti\n0.429357 0.623734 0.126061 H\n0.481583 0.389806 0.253497 H\n0.945114 0.635280 0.087996 H\n0.000754 0.399109 0.210457 H\n0.870743 0.579803 0.675575 H\n0.004979 0.657836 0.360491 H\n0.696383 0.557971 0.434050 H\n0.223581 0.564966 0.577494 H\n0.129581 0.662718 0.758426 H\n0.423501 0.859063 0.280471 H\n-0.019469 0.920204 0.920738 H\n0.507418 0.881756 0.550871 H\n0.439639 0.117678 0.429004 H\n0.205189 0.955016 0.050068 H\n0.953155 0.133569 0.368623 H\n0.024250 0.897301 0.491158 H\n0.353117 0.853983 0.874061 H\n0.731329 0.958176 0.200652 H\n0.585030 0.486609 0.153369 C\n0.848584 0.540187 0.190904 C\n0.800583 0.650215 0.331191 C\n0.631260 0.866924 0.305449 C\n0.594576 0.977998 0.445092 C\n0.636486 0.376074 0.015577 C\n0.844906 0.141034 0.610032 C\n0.090084 0.552870 0.691267 C\n0.181602 0.959788 0.927889 C\n0.864605 0.033815 0.472163 C\n0.877574 0.328120 0.949266 O\n0.066012 0.169952 0.646009 O\n0.602278 0.198079 0.685502 O\n0.418065 0.336635 0.972123 O\n",
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"formula_full": "Ti1 H18 C10 O4",
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"formula_anonymous": "AB4C10D18",
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{
"id": "jvasp-30106",
"created_at": "2022-09-04T14:38:06.624863Z",
"updated_at": "2022-09-04T14:38:06.624882Z",
"structure_string": "U2 B8 H32\n1.0\n3.966353 3.890931 -0.000000\n-3.966353 3.890931 -0.000000\n0.000000 0.000000 11.631742\nU B H\n2 8 32\ndirect\n0.304816 0.304816 0.250000 U\n0.695184 0.695184 0.750000 U\n0.382333 0.809988 0.250000 B\n0.190012 0.617667 0.750000 B\n0.617667 0.190012 0.750000 B\n0.809988 0.382333 0.250000 B\n0.234387 0.234387 0.038942 B\n0.765613 0.765613 0.961058 B\n0.234387 0.234387 0.461058 B\n0.765613 0.765613 0.538942 B\n0.893373 0.893373 0.896654 H\n0.106627 0.106627 0.396654 H\n0.893373 0.893373 0.603346 H\n0.444763 0.192315 0.070396 H\n0.807685 0.555236 0.929604 H\n0.444763 0.192315 0.429604 H\n0.192315 0.444763 0.429604 H\n0.555236 0.807685 0.929604 H\n0.192315 0.444763 0.070396 H\n0.555236 0.807685 0.570396 H\n0.106627 0.106627 0.103346 H\n0.801686 0.801686 0.061107 H\n0.198313 0.198313 0.938893 H\n0.807685 0.555236 0.570396 H\n0.688592 0.394232 0.161878 H\n0.394232 0.688592 0.161878 H\n0.688592 0.394232 0.338122 H\n0.605768 0.311408 0.661878 H\n0.311408 0.605768 0.838121 H\n0.801686 0.801686 0.438893 H\n0.311408 0.605768 0.661878 H\n0.394232 0.688592 0.338122 H\n0.909112 0.184254 0.250000 H\n0.815745 0.090887 0.750000 H\n0.090887 0.815745 0.750000 H\n0.184254 0.909112 0.250000 H\n0.959219 0.550365 0.250000 H\n0.449634 0.040781 0.750000 H\n0.040781 0.449634 0.750000 H\n0.550365 0.959219 0.250000 H\n0.605768 0.311408 0.838121 H\n0.198313 0.198313 0.561107 H\n",
"nsites": 42,
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"elements": [
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"formula_full": "U2 B8 H32",
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},
{
"id": "jvasp-101891",
"created_at": "2022-09-04T14:36:39.340718Z",
"updated_at": "2022-09-04T14:36:39.340731Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.773832 0.146807 0.485565\n1.781593 7.101250 2.843916\n-0.108657 -0.275290 9.796747\nTi H C O\n1 22 12 4\ndirect\n0.292340 0.331282 0.132733 Ti\n0.501047 0.668903 0.622107 H\n0.392133 0.964612 0.152150 H\n0.398052 0.000207 0.324515 H\n0.571184 0.617593 -0.004672 H\n0.218144 0.696188 0.069893 H\n0.304957 0.510329 0.720856 H\n0.719111 0.986153 0.214364 H\n0.357977 0.366966 0.528148 H\n0.701691 0.370732 0.576974 H\n0.662167 0.668377 0.356435 H\n0.247276 0.638910 0.905820 H\n0.264038 0.889807 0.719952 H\n0.339795 0.633250 0.306960 H\n0.850721 0.935464 0.890968 H\n0.654010 0.134852 0.755394 H\n0.244833 0.090196 0.884459 H\n0.064068 0.288014 0.743494 H\n0.105336 0.838025 0.438461 H\n0.834856 0.747205 0.741262 H\n0.679362 0.937556 0.586841 H\n0.068123 0.086230 0.580209 H\n0.925743 0.662357 0.514943 H\n0.027124 0.172213 0.838295 C\n0.042854 0.971353 0.678951 C\n0.875547 0.051975 0.794161 C\n0.061974 0.738036 0.541955 C\n0.888772 0.847645 0.640003 C\n0.548200 0.562903 0.365468 C\n0.859061 0.260167 0.947148 C\n0.346752 0.595125 0.610173 C\n0.725903 0.423161 0.295953 C\n0.480474 0.033322 0.212446 C\n0.349664 0.602208 0.011383 C\n0.492309 0.460751 0.525188 C\n-0.000934 0.410163 0.275482 O\n0.000111 0.325443 0.016661 O\n0.595818 0.268051 0.968012 O\n0.607681 0.315883 0.264818 O\n",
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"formula_full": "Ti1 H22 C12 O4",
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"formula_anonymous": "AB4C12D22",
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},
{
"id": "jvasp-49685",
"created_at": "2022-09-04T14:37:12.132251Z",
"updated_at": "2022-09-04T14:37:12.132274Z",
"structure_string": "Al4 Co4 O12\n1.0\n4.722230 0.000000 0.000000\n0.000000 4.918390 0.000000\n0.000000 0.000000 7.361061\nAl Co O\n4 4 12\ndirect\n0.031540 0.930252 0.750000 Al\n0.531540 0.569748 0.250000 Al\n0.468460 0.430252 0.750000 Al\n0.968460 0.069748 0.250000 Al\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.656687 0.084827 0.750000 O\n0.156687 0.415173 0.250000 O\n0.685538 0.310812 0.087022 O\n0.185538 0.189188 0.912978 O\n0.814462 0.810812 0.412978 O\n0.185538 0.189188 0.587022 O\n0.314462 0.689188 0.912978 O\n0.814462 0.810812 0.087022 O\n0.343313 0.915173 0.250000 O\n0.685538 0.310812 0.412978 O\n0.314462 0.689188 0.587022 O\n0.843313 0.584827 0.750000 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 170.96630098009908,
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"formula_full": "Al4 Co4 O12",
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"spacegroup": 62
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{
"id": "jvasp-99966",
"created_at": "2022-09-04T14:36:41.832316Z",
"updated_at": "2022-09-04T14:36:41.832346Z",
"structure_string": "Li1 Ga1 O2\n1.0\n2.982214 -0.000000 0.000000\n0.000000 2.982214 0.000000\n0.000000 -0.000000 3.844993\nLi Ga O\n1 1 2\ndirect\n0.499999 0.499999 0.000000 Li\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 O\n0.499999 0.499999 0.500000 O\n",
"nsites": 4,
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{
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"created_at": "2022-09-04T14:36:55.141387Z",
"updated_at": "2022-09-04T14:36:55.141406Z",
"structure_string": "Hf1 H10 C7 O4\n1.0\n4.506718 0.087208 -0.395826\n1.638008 4.649790 0.093969\n-1.000897 0.186846 9.135966\nHf H C O\n1 10 7 4\ndirect\n0.675907 0.163472 0.806399 Hf\n-0.282217 0.914736 0.339345 H\n0.170295 0.773776 0.528895 H\n0.243150 0.403063 0.502365 H\n0.614209 0.565093 0.164756 H\n0.552293 0.695401 0.420783 H\n0.088409 0.684966 0.149428 H\n0.321669 0.432635 0.297960 H\n0.337011 0.785027 0.856961 H\n0.517030 0.172703 0.114583 H\n0.848851 0.269041 0.298131 H\n-0.022315 0.566276 0.667919 C\n0.055992 0.609275 0.517079 C\n0.122067 0.121582 -0.015295 C\n0.769257 0.691882 0.383342 C\n0.824332 0.487719 0.256932 C\n0.124441 0.469371 0.200993 C\n0.253246 0.243278 0.097960 C\n0.881973 0.328390 0.674946 O\n0.271805 0.513027 0.779147 O\n0.741211 0.812942 0.701438 O\n0.383073 0.950619 0.910412 O\n",
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"formula_full": "Hf1 H10 C7 O4",
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{
"id": "jvasp-112175",
"created_at": "2022-09-04T14:38:44.530145Z",
"updated_at": "2022-09-04T14:38:44.530162Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.710755 -0.114924 -0.273016\n-1.233857 4.399242 -0.117171\n0.204102 -0.099605 10.027644\nCd H C O\n1 8 6 4\ndirect\n0.006226 0.786290 0.787368 Cd\n0.242237 0.576539 0.433686 H\n0.709347 0.619117 0.483665 H\n0.163125 0.040396 0.334154 H\n0.377905 0.492234 0.189339 H\n0.303333 0.953341 0.091092 H\n0.770525 0.996096 0.141019 H\n0.634676 0.080271 0.385407 H\n0.849450 0.532130 0.240592 H\n0.707397 0.257737 0.978752 C\n0.578436 0.128091 0.110856 C\n0.569043 0.362562 0.222430 C\n0.305048 0.314878 0.595975 C\n0.434190 0.444452 0.463882 C\n0.443549 0.209953 0.352313 C\n0.899059 0.537739 0.978002 O\n0.387166 0.498881 0.701687 O\n0.113225 0.034922 0.596739 O\n0.625296 0.073791 0.873025 O\n",
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{
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"created_at": "2022-09-04T14:37:18.388177Z",
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"structure_string": "Ga1 B1 N2\n1.0\n2.834168 0.000000 -0.000000\n-0.000000 2.834168 -0.000000\n0.000000 0.000000 4.257583\nGa B N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.198290 N\n0.000000 0.500000 0.801710 N\n",
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],
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{
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"created_at": "2022-09-04T14:36:51.634367Z",
"updated_at": "2022-09-04T14:36:51.634387Z",
"structure_string": "Sn2 H24 C12 F4\n1.0\n4.421855 -0.064144 0.274256\n1.428171 4.195667 0.329308\n-0.011557 -0.140125 19.251801\nSn H C F\n2 24 12 4\ndirect\n0.314439 0.714661 0.536515 Sn\n0.212519 0.443385 0.059705 Sn\n0.830859 -0.012115 0.902186 H\n0.490517 0.962416 0.955348 H\n0.384142 0.598007 0.876695 H\n0.750371 0.557058 0.829965 H\n0.077571 0.740294 0.367266 H\n0.695086 0.394127 0.442199 H\n0.573967 0.798295 0.411847 H\n0.286716 0.256684 0.292383 H\n0.650113 0.159636 0.334181 H\n0.355534 0.770504 0.245674 H\n0.717484 0.682558 0.287713 H\n0.150606 0.364179 0.410857 H\n0.543756 0.128699 0.784995 H\n0.177244 0.163069 0.830430 H\n0.721678 0.506765 0.725382 H\n0.669398 0.844334 0.669180 H\n0.649986 0.300395 0.621558 H\n0.590048 0.274589 0.177458 H\n0.254732 0.409964 0.657184 H\n0.947144 0.201011 0.219125 H\n0.961953 0.757604 0.171708 H\n0.641376 0.782212 0.120328 H\n0.132547 0.704744 0.761196 H\n0.104446 0.057887 0.711106 H\n0.444533 0.360831 0.317643 C\n0.548358 0.728165 0.856402 C\n0.487518 0.602141 0.431751 C\n0.267790 0.523665 0.382968 C\n0.674708 0.843291 0.917066 C\n0.560719 0.572901 0.263746 C\n0.740529 0.395561 0.200473 C\n0.545131 0.682480 0.693294 C\n0.269682 0.863671 0.741475 C\n0.846369 0.610903 0.145912 C\n0.448720 0.502063 0.638318 C\n0.381163 -0.005745 0.803825 C\n0.083602 0.990617 0.040777 F\n0.196029 0.200627 0.539089 F\n0.822958 0.824944 0.536970 F\n0.874119 0.558916 0.953705 F\n",
"nsites": 42,
"nelements": 4,
"elements": [
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],
"chemical_system": "C-F-H-Sn",
"density": 2.2276258669314903,
"density_atomic": 0.11695975035143108,
"volume": 359.09789370960385,
"volume_molar": 5.1489001489017925,
"formula_full": "Sn2 H24 C12 F4",
"formula_reduced": "SnH12(C3F)2",
"formula_anonymous": "AB2C6D12",
"energy_above_hull": 4.037994393571429,
"spacegroup": 1
},
{
"id": "jvasp-33027",
"created_at": "2022-09-04T14:37:29.818243Z",
"updated_at": "2022-09-04T14:37:29.818271Z",
"structure_string": "H2 F2\n1.0\n1.468646 2.207792 0.000000\n-1.468646 2.207792 0.000000\n0.000000 0.000000 5.274237\nH F\n2 2\ndirect\n0.427757 0.427757 0.580982 H\n0.572242 0.572242 0.080982 H\n0.645532 0.645532 0.581018 F\n0.354468 0.354468 0.081018 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
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],
"chemical_system": "F-H",
"density": 1.9425933107251943,
"density_atomic": 0.11694861218480261,
"volume": 34.20305658419602,
"volume_molar": 5.149390529306831,
"formula_full": "H2 F2",
"formula_reduced": "HF",
"formula_anonymous": "AB",
"energy_above_hull": 0.06092514125,
"spacegroup": 63
}
]
}