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{
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{
"id": "jvasp-30157",
"created_at": "2022-09-04T14:36:49.512165Z",
"updated_at": "2022-09-04T14:36:49.512191Z",
"structure_string": "Fe4 H24 S4 O24\n1.0\n6.790771 0.000000 -1.705466\n0.000000 7.735725 0.000000\n0.080695 0.000000 8.928452\nFe H S O\n4 24 4 24\ndirect\n0.837618 0.363130 0.518097 Fe\n0.162381 0.863131 0.981903 Fe\n0.162381 0.636870 0.481903 Fe\n0.837619 0.136870 0.018097 Fe\n0.232840 0.511162 0.984057 H\n0.232840 0.988839 0.484057 H\n0.767159 0.488839 0.015942 H\n0.855038 0.087770 0.374468 H\n0.144961 0.587770 0.125531 H\n0.144961 0.912231 0.625531 H\n0.855038 0.412230 0.874468 H\n0.376668 0.814657 0.252696 H\n0.623331 0.314656 0.247303 H\n0.623331 0.185344 0.747303 H\n0.376668 0.685344 0.752696 H\n0.767159 0.011162 0.515942 H\n0.686138 0.512980 0.244681 H\n0.686138 0.987021 0.744680 H\n0.313861 0.487021 0.755319 H\n0.517856 0.061829 0.131227 H\n0.482144 0.561829 0.368773 H\n0.482143 0.938171 0.868773 H\n0.517856 0.438171 0.631226 H\n0.483957 0.226256 0.016030 H\n0.516043 0.726257 0.483970 H\n0.516043 0.773744 0.983969 H\n0.483956 0.273744 0.516030 H\n0.313861 0.012980 0.255319 H\n0.849189 0.795617 0.195294 S\n0.150811 0.295617 0.304706 S\n0.150810 0.204383 0.804706 S\n0.849189 0.704384 0.695293 S\n0.784518 0.384168 0.955361 O\n0.345575 0.920124 0.185921 O\n0.654425 0.420124 0.314078 O\n0.215481 0.884169 0.544638 O\n0.654424 0.079876 0.814078 O\n0.345575 0.579876 0.685921 O\n0.584717 0.164040 0.098009 O\n0.415282 0.664040 0.401990 O\n0.415282 0.835961 0.901990 O\n0.584717 0.335961 0.598009 O\n0.309846 0.165675 0.386687 O\n0.908383 0.885340 0.053297 O\n0.690153 0.834325 0.613312 O\n0.309846 0.334325 0.886687 O\n0.975805 0.179266 0.235259 O\n0.024195 0.679267 0.264740 O\n0.024194 0.820734 0.764740 O\n0.975805 0.320734 0.735259 O\n0.091617 0.385340 0.446702 O\n0.091617 0.114660 0.946702 O\n0.908382 0.614661 0.553297 O\n0.215482 0.615832 0.044638 O\n0.690153 0.665676 0.113312 O\n0.784518 0.115832 0.455362 O\n",
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"Fe",
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],
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"density_atomic": 0.11912614582767724,
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"volume_molar": 5.055263660348224,
"formula_full": "Fe4 H24 S4 O24",
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{
"id": "jvasp-96563",
"created_at": "2022-09-04T14:35:56.733253Z",
"updated_at": "2022-09-04T14:35:56.733270Z",
"structure_string": "Li8 Mg4 Mn12 O32\n1.0\n8.211596 -0.000000 0.000000\n0.000000 8.211596 0.000000\n-0.000000 -0.000000 8.211596\nLi Mg Mn O\n8 4 12 32\ndirect\n0.497337 0.997337 0.502664 Li\n0.247337 0.247337 0.247337 Li\n0.252664 0.752664 0.747337 Li\n0.747337 0.252664 0.752664 Li\n0.997337 0.502664 0.497337 Li\n0.752664 0.747337 0.252664 Li\n0.502664 0.497337 0.997337 Li\n0.002663 0.002663 0.002663 Li\n0.625000 0.625000 0.625000 Mg\n0.875000 0.375000 0.125000 Mg\n0.375000 0.125000 0.875000 Mg\n0.125000 0.875000 0.375000 Mg\n0.120188 0.129812 0.625000 Mn\n0.870189 0.125000 0.379812 Mn\n0.370188 0.375000 0.620189 Mn\n0.129812 0.625000 0.120188 Mn\n0.875000 0.879812 0.629812 Mn\n0.625000 0.120188 0.129812 Mn\n0.379812 0.870189 0.125000 Mn\n0.620189 0.370188 0.375000 Mn\n0.629812 0.875000 0.879812 Mn\n0.375000 0.620189 0.370188 Mn\n0.125000 0.379812 0.870189 Mn\n0.879812 0.629812 0.875000 Mn\n0.616175 0.883826 0.116175 O\n0.357918 0.376065 0.849372 O\n0.876066 0.650629 0.642083 O\n0.623935 0.349372 0.142083 O\n0.633825 0.133825 0.366175 O\n0.849372 0.357918 0.376065 O\n0.373935 0.607918 0.599372 O\n0.116175 0.616175 0.883826 O\n0.107918 0.900629 0.626065 O\n0.349372 0.142083 0.623935 O\n0.133825 0.366175 0.633825 O\n0.642083 0.876066 0.650629 O\n0.650629 0.642083 0.876066 O\n0.883826 0.116175 0.616175 O\n0.142083 0.623935 0.349372 O\n0.626065 0.107918 0.900629 O\n0.857918 0.123935 0.150628 O\n0.900629 0.626065 0.107918 O\n0.376065 0.849372 0.357918 O\n0.383825 0.383825 0.383825 O\n0.599372 0.373935 0.607918 O\n0.400629 0.873935 0.892083 O\n0.873935 0.892083 0.400629 O\n0.150628 0.857918 0.123935 O\n0.366175 0.633825 0.133825 O\n0.099372 0.126065 0.392083 O\n0.866175 0.866175 0.866175 O\n0.392083 0.099372 0.126065 O\n0.607918 0.599372 0.373935 O\n0.126065 0.392083 0.099372 O\n0.892083 0.400629 0.873935 O\n0.123935 0.150628 0.857918 O\n",
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"formula_full": "Li8 Mg4 Mn12 O32",
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"formula_anonymous": "AB2C3D8",
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},
{
"id": "jvasp-95620",
"created_at": "2022-09-04T14:36:32.920553Z",
"updated_at": "2022-09-04T14:36:32.920570Z",
"structure_string": "Ca4 B12 H12 O28\n1.0\n8.199771 0.000000 -1.236772\n0.000000 8.177493 0.000000\n-0.017415 0.000000 7.260386\nCa B H O\n4 12 12 28\ndirect\n0.388577 0.293375 0.076107 Ca\n0.111423 0.793375 0.923894 Ca\n0.611423 0.706625 0.923894 Ca\n0.888577 0.206625 0.076107 Ca\n0.213377 0.190594 0.482769 B\n0.286623 0.690594 0.517231 B\n0.786623 0.809405 0.517232 B\n0.713377 0.309405 0.482769 B\n0.109702 0.148088 0.778793 B\n0.390298 0.648088 0.221208 B\n0.609702 0.351911 0.778793 B\n0.667152 0.038953 0.310458 B\n0.832847 0.538953 0.689543 B\n0.332847 0.961047 0.689543 B\n0.167152 0.461047 0.310458 B\n0.890298 0.851911 0.221208 B\n0.875018 0.048302 0.686078 H\n0.922152 0.612847 0.135521 H\n0.422152 0.887153 0.135521 H\n0.077848 0.387153 0.864480 H\n0.624981 0.548302 0.313923 H\n0.577847 0.112847 0.864480 H\n0.375018 0.451698 0.686078 H\n0.427797 0.045124 0.353359 H\n0.072202 0.545124 0.646642 H\n0.572202 0.954875 0.646642 H\n0.927797 0.454876 0.353359 H\n0.124981 0.951697 0.313923 H\n0.490089 0.052485 0.244669 O\n0.459096 0.454255 0.797037 O\n0.040904 0.954255 0.202964 O\n0.540904 0.545745 0.202964 O\n0.959096 0.045745 0.797037 O\n0.899624 0.777100 0.404051 O\n0.009910 0.552485 0.755331 O\n0.399624 0.722899 0.404051 O\n0.100375 0.222899 0.595949 O\n0.804350 0.451675 0.507557 O\n0.695649 0.951675 0.492444 O\n0.600375 0.277101 0.595950 O\n0.509910 0.947515 0.755331 O\n0.762239 0.708237 0.662311 O\n0.737760 0.208237 0.337690 O\n0.262239 0.791762 0.662311 O\n0.237760 0.291763 0.337689 O\n0.254155 0.044840 0.830481 O\n0.245844 0.544840 0.169520 O\n0.745844 0.955159 0.169520 O\n0.754155 0.455159 0.830481 O\n0.616199 0.221664 0.922517 O\n0.883800 0.721663 0.077484 O\n0.383800 0.778336 0.077483 O\n0.116199 0.278336 0.922517 O\n0.195649 0.548324 0.492444 O\n0.990089 0.447515 0.244669 O\n0.304350 0.048324 0.507557 O\n",
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"elements": [
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"volume": 486.65867055729126,
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"formula_full": "Ca4 B12 H12 O28",
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},
{
"id": "jvasp-98034",
"created_at": "2022-09-04T14:35:58.886565Z",
"updated_at": "2022-09-04T14:35:58.886583Z",
"structure_string": "C16 O24 F16\n1.0\n6.280586 0.000000 0.000000\n0.000000 6.818227 0.000000\n0.000000 0.000000 15.832290\nC O F\n16 24 16\ndirect\n0.736516 0.556662 0.604524 C\n0.279249 0.451011 0.266477 C\n0.779249 0.048989 0.733523 C\n0.220752 0.548990 0.766477 C\n0.611816 0.468011 0.334677 C\n0.111815 0.031989 0.665323 C\n0.388185 0.968011 0.165323 C\n0.888185 0.531989 0.834677 C\n0.720752 0.951011 0.233523 C\n0.938895 0.073312 0.970046 C\n0.561106 0.926688 0.470046 C\n0.061105 0.573312 0.529954 C\n0.763485 0.443339 0.104524 C\n0.263485 0.056661 0.895476 C\n0.236516 0.943339 0.395476 C\n0.438895 0.426688 0.029954 C\n0.247205 0.796565 0.355136 O\n0.747205 0.703436 0.644864 O\n0.408194 0.397623 0.332742 O\n0.908194 0.102377 0.667258 O\n0.591807 0.897624 0.167258 O\n0.111452 0.967342 0.944643 O\n0.611453 0.532658 0.055357 O\n0.388548 0.032658 0.444643 O\n0.888548 0.467342 0.555357 O\n0.252795 0.203435 0.855136 O\n0.091807 0.602377 0.832742 O\n0.752796 0.296565 0.144864 O\n0.097022 0.744335 0.537161 O\n0.597022 0.755666 0.462839 O\n0.324595 0.527986 0.201505 O\n0.824595 0.972015 0.798495 O\n0.175406 0.472015 0.701505 O\n0.695957 0.586199 0.290687 O\n0.675406 0.027985 0.298495 O\n0.304043 0.086199 0.209313 O\n0.804044 0.413801 0.790687 O\n0.402978 0.255665 0.037161 O\n0.902979 0.244335 0.962839 O\n0.195957 0.913802 0.709313 O\n0.793486 0.622886 0.899660 F\n0.916295 0.895088 0.211140 F\n0.416294 0.604913 0.788860 F\n0.706514 0.377115 0.399660 F\n0.206514 0.122885 0.600340 F\n0.293486 0.877115 0.100340 F\n0.311683 0.553408 0.989786 F\n0.433487 0.939050 0.899247 F\n0.688318 0.053408 0.510214 F\n0.188318 0.446593 0.489786 F\n0.933487 0.560951 0.100753 F\n0.583706 0.104912 0.711140 F\n0.066514 0.060950 0.399247 F\n0.566514 0.439050 0.600753 F\n0.811683 0.946593 0.010214 F\n0.083706 0.395088 0.288860 F\n",
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"formula_full": "C16 O24 F16",
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},
{
"id": "jvasp-97982",
"created_at": "2022-09-04T14:36:19.516454Z",
"updated_at": "2022-09-04T14:36:19.516481Z",
"structure_string": "Ba8 Cd8 Sn8 S32\n1.0\n12.296289 0.017513 -3.431725\n-7.041403 10.080559 -3.431725\n-0.006221 -0.011954 12.849590\nBa Cd Sn S\n8 8 8 32\ndirect\n0.998622 0.998622 0.000001 Ba\n0.245033 0.242817 0.495044 Ba\n0.747773 0.749989 0.504957 Ba\n0.992817 0.495033 0.995044 Ba\n0.748622 0.248622 0.500000 Ba\n0.244700 0.744700 0.500000 Ba\n0.494700 0.494700 0.000000 Ba\n0.499989 0.997773 0.004957 Ba\n0.329707 0.978731 0.249516 Cd\n0.830192 0.979215 0.250485 Cd\n0.728731 0.579707 0.749516 Cd\n0.729215 0.080192 0.750485 Cd\n0.261189 0.485809 0.248329 Cd\n0.237481 0.012860 0.751672 Cd\n0.762860 0.487481 0.251672 Cd\n0.235810 0.511189 0.748329 Cd\n0.487056 0.763246 0.250972 Sn\n0.512275 0.236085 0.749029 Sn\n0.016634 0.652398 0.750296 Sn\n0.402398 0.266633 0.250295 Sn\n0.016338 0.152103 0.749705 Sn\n0.513247 0.737056 0.750972 Sn\n0.902103 0.266338 0.249705 Sn\n0.986085 0.762275 0.249030 Sn\n0.294819 0.052565 0.077493 S\n0.967326 0.225072 0.422507 S\n0.802565 0.544819 0.577494 S\n0.975072 0.217326 0.922507 S\n0.465233 0.222713 0.421889 S\n0.302015 0.041786 0.579078 S\n0.800824 0.043344 0.578111 S\n0.972714 0.715233 0.921890 S\n0.793344 0.050824 0.078111 S\n0.476559 0.215065 0.921638 S\n0.293427 0.554922 0.078363 S\n0.965065 0.726559 0.421638 S\n0.304922 0.543427 0.578363 S\n0.180126 0.765979 0.248500 S\n0.517479 0.931626 0.751501 S\n0.515979 0.430125 0.748500 S\n0.681626 0.767479 0.251501 S\n0.472938 0.712709 0.920923 S\n0.212848 0.273071 0.248572 S\n0.023072 0.462848 0.748573 S\n0.714275 0.274499 0.251428 S\n0.047091 0.468394 0.246998 S\n0.221397 0.800093 0.753003 S\n0.218394 0.297091 0.746998 S\n0.550093 0.471396 0.253003 S\n0.028978 0.965184 0.246840 S\n0.718344 0.782138 0.753161 S\n0.715184 0.278977 0.746840 S\n0.532138 0.968344 0.253161 S\n0.462709 0.722937 0.420923 S\n0.024500 0.964276 0.751428 S\n0.791786 0.552015 0.079078 S\n",
"nsites": 56,
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"elements": [
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"Cd",
"Sn",
"S"
],
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"density": 4.141285213826088,
"density_atomic": 0.035146568498011205,
"volume": 1593.3276673416583,
"volume_molar": 17.134363374167716,
"formula_full": "Ba8 Cd8 Sn8 S32",
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"spacegroup": 43
},
{
"id": "jvasp-29383",
"created_at": "2022-09-04T14:37:50.656182Z",
"updated_at": "2022-09-04T14:37:50.656196Z",
"structure_string": "Tl8 Se12 O36\n1.0\n4.558729 0.000000 -0.523856\n0.000000 11.417444 0.000000\n0.000350 0.000000 16.904100\nTl Se O\n8 12 36\ndirect\n0.816133 0.061114 0.705298 Tl\n0.683868 0.561113 0.794701 Tl\n0.266280 0.849913 0.875224 Tl\n0.766280 0.650086 0.375224 Tl\n0.183867 0.938886 0.294702 Tl\n0.233720 0.349914 0.624775 Tl\n0.316133 0.438886 0.205298 Tl\n0.733720 0.150086 0.124775 Tl\n0.275893 0.105595 0.540547 Se\n0.307880 0.821681 0.686426 Se\n0.783641 0.559080 0.587298 Se\n0.807880 0.678318 0.186426 Se\n0.283640 0.940920 0.087299 Se\n0.216360 0.440920 0.412701 Se\n0.724107 0.894405 0.459452 Se\n0.775893 0.394405 0.040547 Se\n0.692120 0.178318 0.313574 Se\n0.716360 0.059080 0.912701 Se\n0.192120 0.321682 0.813574 Se\n0.224107 0.605595 0.959452 Se\n0.029729 0.025925 0.587717 O\n0.790075 0.629853 0.678166 O\n0.686253 0.566147 0.248247 O\n0.288003 0.586465 0.388464 O\n0.892367 0.388373 0.843709 O\n0.970271 0.974075 0.412283 O\n0.290075 0.870146 0.178166 O\n0.711997 0.413535 0.611536 O\n0.654993 0.964845 0.080907 O\n0.788003 0.913534 0.888464 O\n0.529730 0.474075 0.087717 O\n0.571451 0.259748 0.226730 O\n0.845008 0.464845 0.419093 O\n0.813747 0.066147 0.251752 O\n0.313747 0.433852 0.751753 O\n0.071451 0.240252 0.726730 O\n0.928549 0.759747 0.273270 O\n0.400884 0.736398 0.984203 O\n0.107633 0.611626 0.156291 O\n0.709925 0.129853 0.821834 O\n0.997565 0.330749 0.122627 O\n0.502435 0.830749 0.377372 O\n0.470271 0.525925 0.912283 O\n0.607633 0.888373 0.656290 O\n0.345008 0.035154 0.919093 O\n0.392367 0.111627 0.343709 O\n0.428549 0.740252 0.773270 O\n0.002435 0.669251 0.877372 O\n0.209925 0.370147 0.321834 O\n0.211997 0.086465 0.111536 O\n0.154992 0.535154 0.580907 O\n0.497565 0.169251 0.622627 O\n0.186253 0.933852 0.748247 O\n0.099116 0.236398 0.515796 O\n0.900884 0.763602 0.484203 O\n0.599117 0.263602 0.015796 O\n",
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"elements": [
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"Se",
"O"
],
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"formula_full": "Tl8 Se12 O36",
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},
{
"id": "jvasp-97503",
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