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{
"id": "jvasp-103810",
"created_at": "2022-09-04T14:36:51.322417Z",
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"structure_string": "H14 C16 N2 O2\n1.0\n3.901879 0.003666 -0.232060\n-0.484716 8.118676 -3.385422\n-0.028163 0.007034 9.539286\nH C N O\n14 16 2 2\ndirect\n0.872640 0.658795 0.249428 H\n0.753920 0.961930 0.874288 H\n0.753929 0.461932 0.374287 H\n0.319554 0.824242 0.337011 H\n0.205663 0.630809 0.460956 H\n0.205661 0.130809 0.960959 H\n0.566256 0.971451 0.252822 H\n0.319546 0.324241 0.837012 H\n0.127560 0.090669 0.175904 H\n0.127559 0.590664 0.675898 H\n0.179811 0.264893 0.350208 H\n0.179796 0.764888 0.850202 H\n0.872639 0.158793 0.749430 H\n0.566257 0.471450 0.752822 H\n0.604347 0.005898 0.535495 C\n0.669273 0.930634 0.754821 C\n0.669279 0.430635 0.254821 C\n0.735137 0.040524 0.685582 C\n0.735137 0.540525 0.185581 C\n0.469284 0.783787 0.675989 C\n0.469289 0.283789 0.175990 C\n0.604342 0.505899 0.035495 C\n0.591901 0.639649 0.975559 C\n0.359785 0.244827 0.023450 C\n0.425100 0.854016 0.453481 C\n0.425097 0.354016 0.953482 C\n0.591914 0.139649 0.475561 C\n0.317673 0.182272 0.256294 C\n0.317667 0.682268 0.756291 C\n0.359786 0.744826 0.523448 C\n0.540726 0.591822 0.822096 N\n0.540733 0.091823 0.322097 N\n0.594290 0.788111 0.063766 O\n0.594313 0.288111 0.563768 O\n",
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{
"id": "jvasp-81987",
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"structure_string": "H3 S1\n1.0\n0.730157 0.421557 -3.672642\n-0.726669 -3.327111 1.613380\n-3.244695 1.034241 1.613380\nH S\n3 1\ndirect\n0.202158 0.428470 0.928757 H\n0.202158 0.928756 0.428470 H\n0.702231 0.701154 0.701156 H\n0.702252 0.941631 0.941632 S\n",
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{
"id": "jvasp-46864",
"created_at": "2022-09-04T14:38:10.072951Z",
"updated_at": "2022-09-04T14:38:10.072978Z",
"structure_string": "Li3 Co1 Ni3 O8\n1.0\n4.997023 1.475398 -2.446149\n1.617811 -5.479364 -0.000000\n1.617811 -2.500848 -4.875365\nLi Co Ni O\n3 1 3 8\ndirect\n0.500000 -0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n-0.000000 0.000000 0.500000 Ni\n-0.000000 0.500000 0.000000 Ni\n-0.000000 0.500000 0.500000 Ni\n0.213849 0.232434 0.018586 O\n0.213849 0.232434 0.535130 O\n0.213849 0.748979 0.018586 O\n0.219181 0.739727 0.520546 O\n0.780818 0.260273 0.479453 O\n0.786150 0.251020 0.981414 O\n0.786150 0.767565 0.464870 O\n0.786150 0.767565 0.981414 O\n",
"nsites": 15,
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"elements": [
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"O"
],
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"density_atomic": 0.11249449920608415,
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"formula_full": "Li3 Co1 Ni3 O8",
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"formula_anonymous": "AB3C3D8",
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},
{
"id": "jvasp-112221",
"created_at": "2022-09-04T14:38:46.907344Z",
"updated_at": "2022-09-04T14:38:46.907370Z",
"structure_string": "H12 Pb1 C8 O4\n1.0\n3.917629 -0.110511 -0.386702\n-1.141250 4.404507 -0.182024\n-0.063411 -0.085450 12.984944\nH Pb C O\n12 1 8 4\ndirect\n0.071794 0.922857 0.538900 H\n0.513399 0.945084 0.580000 H\n0.293741 0.809084 0.160737 H\n0.743273 0.835684 0.201531 H\n0.983715 0.392586 0.450904 H\n0.171712 0.857024 0.350151 H\n0.105687 0.338490 0.260669 H\n0.555156 0.371261 0.302289 H\n0.213616 0.283141 0.072447 H\n0.655207 0.305383 0.113570 H\n0.433262 0.419198 0.491670 H\n0.621208 0.889854 0.391756 H\n0.863535 0.114104 0.826218 Pb\n0.128078 0.637344 0.657810 C\n0.250680 0.780029 0.560183 C\n0.249677 0.555580 0.468989 C\n0.357722 0.721995 0.372488 C\n0.369189 0.506321 0.279943 C\n0.477304 0.672698 0.183440 C\n0.476331 0.448199 0.092264 C\n0.598984 0.590804 -0.005369 C\n0.229896 0.805198 0.745308 O\n0.923217 0.369133 0.652392 O\n0.497090 0.422912 0.907140 O\n0.803976 0.858961 0.000035 O\n",
"nsites": 25,
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],
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"density_atomic": 0.1125049083698263,
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"formula_full": "H12 Pb1 C8 O4",
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{
"id": "jvasp-24004",
"created_at": "2022-09-04T14:37:36.591734Z",
"updated_at": "2022-09-04T14:37:36.591743Z",
"structure_string": "Sn1 H8 N2 F6\n1.0\n3.035477 -5.257602 -0.000000\n3.035477 5.257602 0.000000\n-0.000000 -0.000000 4.733563\nSn H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Sn\n0.758643 0.517285 0.615563 H\n0.758643 0.241358 0.615563 H\n0.517285 0.758643 0.384437 H\n0.482716 0.241358 0.615563 H\n0.241358 0.482716 0.384437 H\n0.666667 0.333333 0.911717 H\n0.333333 0.666667 0.088283 H\n0.241358 0.758643 0.384437 H\n0.333333 0.666667 0.306682 N\n0.666667 0.333333 0.693318 N\n0.158193 0.316387 0.763738 F\n0.841808 0.683613 0.236262 F\n0.841807 0.158194 0.236262 F\n0.316387 0.158193 0.236262 F\n0.158194 0.841807 0.763738 F\n0.683613 0.841808 0.763738 F\n",
"nsites": 17,
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"elements": [
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],
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"density": 2.953989429771294,
"density_atomic": 0.112516473132904,
"volume": 151.08898747581316,
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"formula_full": "Sn1 H8 N2 F6",
"formula_reduced": "SnH8(NF3)2",
"formula_anonymous": "AB2C6D8",
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},
{
"id": "jvasp-118988",
"created_at": "2022-09-04T14:38:31.735106Z",
"updated_at": "2022-09-04T14:38:31.735132Z",
"structure_string": "Li8 Mn6 O14\n1.0\n2.941592 -0.018723 0.331105\n0.671448 7.599524 1.247179\n-0.060814 0.015378 11.119804\nLi Mn O\n8 6 14\ndirect\n0.640833 0.163246 0.934312 Li\n0.860598 0.576947 0.199928 Li\n0.000001 0.000000 0.500000 Li\n0.139404 0.423053 0.800072 Li\n0.359168 0.836754 0.065688 Li\n0.429514 0.286499 0.355135 Li\n0.570487 0.713501 0.644865 Li\n0.500000 0.500000 0.000000 Li\n0.612240 0.935326 0.284048 Mn\n0.387761 0.064674 0.715952 Mn\n0.788340 0.357476 0.573933 Mn\n0.035546 0.226388 0.138124 Mn\n0.964456 0.773612 0.861876 Mn\n0.211662 0.642524 0.426068 Mn\n0.598890 0.056897 0.117857 O\n0.517930 0.627317 0.826451 O\n0.427945 0.175723 0.546413 O\n0.270580 0.747944 0.255064 O\n0.084314 0.310414 0.976292 O\n0.148732 0.539713 0.598237 O\n-0.012205 0.108506 0.312058 O\n0.729421 0.252056 0.744936 O\n0.572056 0.824277 0.453587 O\n0.482071 0.372683 0.173549 O\n0.401112 0.943103 0.882143 O\n0.851269 0.460287 0.401763 O\n0.915687 0.689586 0.023708 O\n0.012207 0.891494 0.687942 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.065225177389606,
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"formula_full": "Li8 Mn6 O14",
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},
{
"id": "jvasp-32703",
"created_at": "2022-09-04T14:37:03.408599Z",
"updated_at": "2022-09-04T14:37:03.408609Z",
"structure_string": "Mn1 H10 S2 N4 O8\n1.0\n5.275259 0.012458 -1.356904\n-1.037394 5.705239 -0.268458\n-0.034000 -0.003009 7.386948\nMn H S N O\n1 10 2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.780773 0.451799 0.826810 H\n0.560982 0.216287 0.710435 H\n0.219228 0.548202 0.173191 H\n0.902971 0.711605 0.277199 H\n0.871151 0.066252 0.613479 H\n0.097029 0.288396 0.722802 H\n0.712867 0.407343 0.586725 H\n0.287134 0.592658 0.413276 H\n0.439019 0.783714 0.289566 H\n0.128850 0.933748 0.386522 H\n0.639241 0.252329 0.221438 S\n0.360760 0.747672 0.778563 S\n0.069295 0.819251 0.266403 N\n0.265429 0.673092 0.286685 N\n0.930706 0.180749 0.733598 N\n0.734572 0.326908 0.713315 N\n0.694887 0.467223 0.353249 O\n0.833280 0.275323 0.108763 O\n0.375727 0.232404 0.093581 O\n0.660475 0.044386 0.329889 O\n0.339526 0.955614 0.670112 O\n0.624274 0.767597 0.906420 O\n0.166721 0.724678 0.891238 O\n0.305114 0.532777 0.646752 O\n",
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"formula_full": "Mn1 H10 S2 N4 O8",
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{
"id": "jvasp-44677",
"created_at": "2022-09-04T14:38:12.362157Z",
"updated_at": "2022-09-04T14:38:12.362191Z",
"structure_string": "Li4 Ti2 Cr2 O8\n1.0\n5.843880 -0.139131 0.019997\n0.216826 5.841430 0.020032\n-3.017631 -2.839156 4.140742\nLi Ti Cr O\n4 2 2 8\ndirect\n0.000000 0.499999 0.499999 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n0.247187 0.752832 0.015059 O\n0.243423 0.237366 0.490380 O\n0.247168 0.752814 0.484942 O\n0.762634 0.756578 0.009620 O\n0.237367 0.243422 0.990379 O\n0.752832 0.247186 0.515058 O\n0.756578 0.762633 0.509619 O\n0.752814 0.247168 0.984940 O\n",
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],
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{
"id": "jvasp-112254",
"created_at": "2022-09-04T14:38:47.540840Z",
"updated_at": "2022-09-04T14:38:47.540871Z",
"structure_string": "H20 C20 O8\n1.0\n5.612637 -0.003392 1.007166\n1.496770 7.284752 2.038449\n-0.163130 -0.270576 10.333612\nH C O\n20 20 8\ndirect\n0.685558 0.917629 0.515702 H\n0.091959 0.240733 0.109299 H\n0.908042 0.759266 0.890701 H\n0.212748 0.396800 0.974994 H\n0.787252 0.603200 0.025006 H\n0.398193 0.176805 0.035200 H\n0.733248 0.096754 0.832328 H\n0.266753 0.903245 0.167672 H\n0.937638 0.187116 0.699990 H\n0.062363 0.812883 0.300010 H\n0.601807 0.823194 0.964801 H\n0.909178 0.523870 0.430819 H\n0.034693 0.769049 0.641011 H\n0.965307 0.230950 0.358990 H\n0.344730 0.812341 0.769818 H\n0.655270 0.187658 0.230182 H\n0.691810 0.560336 0.830311 H\n0.308191 0.439664 0.169690 H\n0.314443 0.082371 0.484299 H\n0.090822 0.476130 0.569181 H\n0.544088 0.811050 0.400211 C\n0.455913 0.188950 0.599789 C\n0.200426 0.779005 0.217875 C\n0.799574 0.220995 0.782125 C\n0.214322 0.251535 0.015352 C\n0.121069 0.173034 0.918919 C\n0.785678 0.748464 0.984649 C\n0.222336 0.495929 0.626275 C\n0.878932 0.826966 0.081081 C\n0.777665 0.504070 0.373725 C\n0.593199 0.374316 0.734826 C\n0.809205 0.339958 0.333140 C\n0.190796 0.660041 0.666861 C\n0.423105 0.353196 0.656768 C\n0.406801 0.625684 0.265174 C\n0.576896 0.646803 0.343233 C\n0.560837 0.541995 0.772217 C\n0.635974 0.315876 0.261586 C\n0.364026 0.684124 0.738415 C\n0.439163 0.458004 0.227783 C\n0.780418 0.968854 0.118915 O\n0.357775 0.935088 0.392850 O\n0.642226 0.064912 0.607150 O\n0.727461 0.813392 0.464743 O\n0.272540 0.186608 0.535257 O\n0.089684 0.721031 0.121829 O\n0.910317 0.278969 0.878171 O\n0.219582 0.031146 0.881086 O\n",
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{
"id": "jvasp-33530",
"created_at": "2022-09-04T14:38:02.953098Z",
"updated_at": "2022-09-04T14:38:02.953130Z",
"structure_string": "Si2 H20 O8 F12\n1.0\n5.804642 0.000000 -1.557941\n0.000000 9.946337 0.000000\n0.058102 0.000000 6.447332\nSi H O F\n2 20 8 12\ndirect\n-0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.610313 0.356008 0.631815 H\n0.389686 0.643992 0.368185 H\n0.610313 0.143992 0.131815 H\n0.744874 0.224495 0.736173 H\n0.255125 0.724495 0.763827 H\n0.255125 0.775505 0.263827 H\n0.744874 0.275505 0.236173 H\n0.432658 0.191860 0.628377 H\n0.567341 0.691860 0.871622 H\n0.389686 0.856009 0.868185 H\n0.432658 0.308140 0.128377 H\n0.173724 0.114862 0.649750 H\n0.826275 0.614862 0.850250 H\n0.826276 0.885139 0.350250 H\n0.173724 0.385138 0.149750 H\n0.216291 0.122302 0.410481 H\n0.783709 0.622302 0.089519 H\n0.783708 0.877699 0.589518 H\n0.216291 0.377698 0.910481 H\n0.567342 0.808140 0.371623 H\n0.597824 0.273915 0.715705 O\n0.402175 0.773915 0.784295 O\n0.402176 0.726086 0.284295 O\n0.597824 0.226085 0.215705 O\n0.706420 0.612982 0.933156 O\n0.706420 0.887018 0.433156 O\n0.293580 0.387018 0.066844 O\n0.293579 0.112982 0.566844 O\n0.969179 0.394473 0.279528 F\n0.066040 0.363987 0.668493 F\n0.933959 0.863987 0.831507 F\n0.933959 0.636013 0.331507 F\n0.066040 0.136013 0.168493 F\n0.282679 0.519838 0.509479 F\n0.717320 0.019838 0.990520 F\n0.717320 0.480162 0.490520 F\n0.282680 0.980162 0.009480 F\n0.030820 0.605527 0.720472 F\n0.969179 0.105527 0.779528 F\n0.030820 0.894473 0.220472 F\n",
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"elements": [
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],
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"density": 1.9238552076980504,
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"formula_full": "Si2 H20 O8 F12",
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{
"id": "jvasp-101780",
"created_at": "2022-09-04T14:36:56.666911Z",
"updated_at": "2022-09-04T14:36:56.666935Z",
"structure_string": "Li8 B16 O28\n1.0\n8.447627 -0.140883 0.000000\n-2.020229 8.203714 0.000000\n-3.213699 -4.031416 6.693435\nLi B O\n8 16 28\ndirect\n0.001672 0.986739 0.683750 Li\n0.067923 0.251672 0.514933 Li\n0.736740 0.552990 0.485068 Li\n0.302991 0.317923 0.316251 Li\n0.501672 0.817923 0.014933 Li\n0.802991 0.486740 0.985068 Li\n0.236740 0.751672 0.183749 Li\n0.567923 0.052991 0.816251 Li\n0.555498 0.112086 0.332030 B\n0.780056 0.223468 0.667970 B\n0.862086 0.030056 0.056588 B\n0.973468 0.805498 0.943413 B\n0.362086 0.305498 0.832031 B\n0.055498 0.723468 0.443413 B\n0.473468 0.530056 0.167970 B\n0.280056 0.612086 0.556588 B\n0.130342 0.387680 0.921420 B\n0.958923 0.380342 0.242662 B\n0.137681 0.716261 0.757339 B\n0.458923 0.216261 0.578581 B\n0.630342 0.708923 0.742662 B\n0.966262 0.887680 0.257339 B\n0.637681 0.880342 0.421419 B\n0.466262 0.208923 0.078581 B\n0.408000 0.163617 0.885452 O\n0.513873 0.910677 0.287575 O\n0.976299 0.763873 0.103195 O\n0.660678 0.873103 0.896805 O\n0.623104 0.226299 0.712426 O\n0.476299 0.373103 0.212426 O\n0.123103 0.410677 0.396805 O\n0.160678 0.263873 0.787575 O\n0.499820 0.499820 -0.000000 O\n0.249820 0.749820 0.500000 O\n0.278166 0.522548 0.114549 O\n0.013873 0.726298 0.603196 O\n0.913617 0.528166 0.255618 O\n0.016225 0.875506 0.423576 O\n0.413617 0.158000 0.385452 O\n0.778166 0.663617 0.755618 O\n0.908000 0.022548 0.244383 O\n0.772549 0.028166 0.614549 O\n0.516226 0.092650 0.140719 O\n0.951931 0.375506 0.859281 O\n0.842650 0.201931 0.076424 O\n0.125506 0.766225 0.923576 O\n0.342650 0.266225 0.640720 O\n0.451931 0.592649 0.576425 O\n-0.000180 -0.000180 -0.000000 O\n0.625506 0.701930 0.359281 O\n0.272548 0.657999 0.744383 O\n0.749820 0.249820 0.500000 O\n",
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"elements": [
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],
"chemical_system": "B-Li-O",
"density": 2.4316533635398043,
"density_atomic": 0.11256317335655214,
"volume": 461.962811187689,
"volume_molar": 5.350009759341472,
"formula_full": "Li8 B16 O28",
"formula_reduced": "Li2B4O7",
"formula_anonymous": "A2B4C7",
"energy_above_hull": 3.2200619102564105,
"spacegroup": 110
},
{
"id": "jvasp-35176",
"created_at": "2022-09-04T14:38:06.184609Z",
"updated_at": "2022-09-04T14:38:06.184625Z",
"structure_string": "Mg4 Si2 O8\n1.0\n2.789760 -0.000000 -0.000000\n-1.394880 4.725107 0.000000\n0.000000 0.000000 9.434973\nMg Si O\n4 2 8\ndirect\n0.138539 0.277078 0.853658 Mg\n0.861461 0.722923 0.353658 Mg\n0.609285 0.218569 0.185059 Mg\n0.390715 0.781431 0.685059 Mg\n0.126993 0.253986 0.499298 Si\n0.873007 0.746015 0.999298 Si\n0.494197 0.988395 0.937628 O\n0.505803 0.011605 0.437628 O\n0.251724 0.503447 0.045871 O\n0.748276 0.496554 0.545870 O\n0.794212 0.588424 0.826396 O\n0.205788 0.411576 0.326396 O\n0.044672 0.089343 0.662889 O\n0.955328 0.910658 0.162890 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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],
"chemical_system": "Mg-O-Si",
"density": 3.756926855645451,
"density_atomic": 0.11256642756665262,
"volume": 124.37100743656758,
"volume_molar": 5.349855094614405,
"formula_full": "Mg4 Si2 O8",
"formula_reduced": "Mg2SiO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.396152957142857,
"spacegroup": 36
}
]
}