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{
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"structure_string": "Nb4 W2 O16\n1.0\n5.094901 0.006746 -0.006471\n-0.010177 5.662844 -1.739365\n0.030234 0.010171 10.079430\nNb W O\n4 2 16\ndirect\n0.757893 0.324702 0.276887 Nb\n0.742966 0.048183 0.721496 Nb\n0.242906 0.676322 0.721487 Nb\n0.257835 0.952842 0.276882 Nb\n0.750401 0.670207 0.999180 W\n0.250398 0.330822 0.999196 W\n0.883237 0.590269 0.381882 O\n0.617479 0.208957 0.616418 O\n0.117563 0.410757 0.616489 O\n0.383319 0.792068 0.381960 O\n0.077632 0.923532 0.655061 O\n0.423104 0.266235 0.343189 O\n0.070301 0.665456 0.106197 O\n0.570281 0.442119 0.106191 O\n0.930498 0.335574 0.892179 O\n0.923170 0.077495 0.343317 O\n0.585224 0.916225 0.119634 O\n0.915645 0.796324 0.878758 O\n0.415576 0.084805 0.878742 O\n0.085152 0.204703 0.119616 O\n0.430516 0.558911 0.892186 O\n0.577697 0.734791 0.655188 O\n",
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{
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"structure_string": "Ba6 Al6 N10\n1.0\n5.814791 -0.005311 -1.126054\n-1.366943 7.081934 -2.452147\n0.000530 -0.001839 8.845824\nBa Al N\n6 6 10\ndirect\n0.807221 0.426174 0.607980 Ba\n0.192780 0.573825 0.392020 Ba\n0.665456 0.855310 0.881161 Ba\n0.334544 0.144689 0.118838 Ba\n0.662484 0.658320 0.216270 Ba\n0.337516 0.341680 0.783730 Ba\n0.900210 0.107687 0.292092 Al\n0.302401 0.029434 0.419331 Al\n0.099790 0.892312 0.707907 Al\n0.085067 0.680423 0.022886 Al\n0.914933 0.319576 0.977114 Al\n0.697599 0.970566 0.580669 Al\n0.187792 0.780250 0.868755 N\n0.936520 0.111234 0.781690 N\n0.063480 0.888766 0.218309 N\n0.819971 0.744670 0.545346 N\n0.180029 0.255329 0.454653 N\n0.781599 0.515705 0.921410 N\n0.218401 0.484294 0.078589 N\n0.369368 0.953338 0.610602 N\n0.630632 0.046662 0.389398 N\n0.812208 0.219749 0.131245 N\n",
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{
"id": "jvasp-30484",
"created_at": "2022-09-04T14:38:36.037951Z",
"updated_at": "2022-09-04T14:38:36.037972Z",
"structure_string": "Sn10 O12\n1.0\n0.000000 -4.941669 0.000000\n-13.903855 0.000000 0.450879\n-0.014460 0.000000 -5.860402\nSn O\n10 12\ndirect\n0.998580 0.902795 0.820894 Sn\n0.001762 0.691726 0.347138 Sn\n0.501421 0.902794 0.320894 Sn\n0.498580 0.097205 0.679105 Sn\n0.501762 0.308274 0.152862 Sn\n0.001421 0.097205 0.179105 Sn\n0.998238 0.308274 0.652862 Sn\n0.500000 0.500000 0.500000 Sn\n0.498238 0.691726 0.847138 Sn\n0.000000 0.500000 -0.000000 Sn\n0.176595 0.956056 0.132060 O\n0.323405 0.956056 0.632060 O\n0.674796 0.637384 0.534189 O\n0.823405 0.043944 0.867940 O\n0.676595 0.043944 0.367940 O\n0.825205 0.637384 0.034189 O\n0.802455 0.443625 0.709254 O\n0.325205 0.362616 0.465810 O\n0.174795 0.362616 0.965810 O\n0.302455 0.556375 0.790745 O\n0.197545 0.556375 0.290746 O\n0.697546 0.443625 0.209254 O\n",
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{
"id": "jvasp-44502",
"created_at": "2022-09-04T14:38:32.601364Z",
"updated_at": "2022-09-04T14:38:32.601384Z",
"structure_string": "Li4 Co5 Ni1 O12\n1.0\n2.427857 4.217294 -0.407854\n-2.447860 4.216705 -0.203927\n-0.403313 -0.700574 9.656040\nLi Co Ni O\n4 5 1 12\ndirect\n0.245840 0.332785 0.741208 Li\n0.421376 0.332785 0.258792 Li\n0.578626 0.667215 0.741208 Li\n0.754162 0.667215 0.258793 Li\n0.164156 0.671690 0.500000 Co\n0.666649 0.666704 0.000000 Co\n0.333352 0.333296 0.000000 Co\n0.835845 0.328309 0.500000 Co\n0.500001 -0.000001 0.500000 Co\n0.000000 0.000000 0.000000 Ni\n0.965427 0.336918 0.895371 O\n0.371344 -0.000000 0.104606 O\n0.697656 0.336918 0.104630 O\n0.867572 0.660414 0.603624 O\n0.208312 -0.000000 0.606017 O\n0.034575 0.663082 0.104629 O\n0.472016 0.660414 0.396376 O\n0.132430 0.339585 0.396376 O\n0.302346 0.663081 0.895370 O\n0.628657 -0.000001 0.895394 O\n0.527986 0.339585 0.603624 O\n0.791689 -0.000001 0.393983 O\n",
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{
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"created_at": "2022-09-04T14:38:42.135133Z",
"updated_at": "2022-09-04T14:38:42.135159Z",
"structure_string": "Zn1 H10 C7 O4\n1.0\n4.394879 -0.028929 -0.031519\n-2.071913 4.394709 -0.422681\n0.069396 0.019199 9.579146\nZn H C O\n1 10 7 4\ndirect\n0.643178 0.281117 0.173590 Zn\n0.937388 0.499942 0.490298 H\n0.607772 0.429015 0.714528 H\n0.938965 0.393395 0.802976 H\n0.334814 0.928189 0.748035 H\n-0.002189 0.953751 0.659978 H\n0.529627 0.549543 0.951804 H\n0.741502 0.915521 0.888977 H\n0.279052 0.017220 0.420094 H\n0.625806 0.055221 0.523090 H\n0.289846 0.494242 0.575579 H\n0.548559 0.771489 0.335955 C\n0.405254 0.885595 0.459522 C\n0.173533 0.644564 0.550513 C\n0.098371 0.791293 0.686034 C\n0.845896 0.560106 0.775886 C\n0.767418 0.709596 0.911612 C\n0.046801 0.797450 0.022365 C\n0.284868 0.067378 0.025696 O\n0.727801 0.958345 0.250513 O\n0.497944 0.492427 0.326270 O\n0.049375 0.600660 0.101681 O\n",
"nsites": 22,
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"elements": [
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"volume": 184.48689972831005,
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{
"id": "jvasp-59039",
"created_at": "2022-09-04T14:38:31.785185Z",
"updated_at": "2022-09-04T14:38:31.785201Z",
"structure_string": "Ta2 Te2 Br18\n1.0\n0.000000 6.599807 0.018754\n11.386083 0.000000 0.000000\n0.000000 -2.261818 -9.668311\nTa Te Br\n2 2 18\ndirect\n0.636830 0.250000 0.136263 Ta\n0.363170 0.750000 0.863737 Ta\n0.758791 0.250000 0.540005 Te\n0.241209 0.750000 0.459996 Te\n0.965504 0.418761 0.676599 Br\n0.034496 0.918760 0.323401 Br\n0.243143 0.590105 0.990634 Br\n0.756857 0.090105 0.009367 Br\n0.756857 0.409895 0.009367 Br\n0.243143 0.909895 0.990634 Br\n0.001922 0.250000 0.314399 Br\n-0.001922 0.750000 0.685601 Br\n0.543507 0.750000 0.339272 Br\n0.965504 0.081239 0.676599 Br\n0.277071 0.250000 -0.000115 Br\n0.722929 0.750000 0.000115 Br\n0.466454 0.905666 0.693591 Br\n0.533546 0.405666 0.306410 Br\n0.533546 0.094334 0.306410 Br\n0.466454 0.594334 0.693591 Br\n0.456494 0.250000 0.660728 Br\n0.034496 0.581239 0.323401 Br\n",
"nsites": 22,
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"elements": [
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],
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"density": 4.700794278920228,
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"volume": 726.051441352184,
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"formula_full": "Ta2 Te2 Br18",
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{
"id": "jvasp-27287",
"created_at": "2022-09-04T14:38:35.467246Z",
"updated_at": "2022-09-04T14:38:35.467273Z",
"structure_string": "Nb4 Se18\n1.0\n8.246479 0.161954 0.166333\n-0.467846 8.380793 0.131305\n-0.757189 -1.428466 8.329087\nNb Se\n4 18\ndirect\n0.088904 0.098578 0.137823 Nb\n0.911096 0.901421 0.862177 Nb\n0.415676 0.361978 0.397356 Nb\n0.584323 0.638021 0.602643 Nb\n0.096727 0.407258 0.305401 Se\n0.903272 0.592740 0.694598 Se\n0.810901 0.184113 0.003073 Se\n0.189099 0.815886 0.996927 Se\n0.426483 0.661126 0.323609 Se\n0.573517 0.338873 0.676390 Se\n0.733989 0.926689 0.585436 Se\n0.266010 0.073309 0.414564 Se\n0.960807 0.804795 0.148106 Se\n0.553652 0.092706 0.280735 Se\n0.391822 0.212484 0.084134 Se\n0.608177 0.787515 0.915866 Se\n0.670022 0.524109 0.309034 Se\n0.329978 0.475889 0.690965 Se\n0.031481 0.808740 0.582762 Se\n0.968518 0.191258 0.417238 Se\n0.039192 0.195203 0.851894 Se\n0.446348 0.907292 0.719265 Se\n",
"nsites": 22,
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{
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"created_at": "2022-09-04T14:38:35.641641Z",
"updated_at": "2022-09-04T14:38:35.641664Z",
"structure_string": "Cu4 Te4 Cl4 O10\n1.0\n7.602315 -0.000000 -0.000000\n0.000000 7.602315 0.000000\n-0.000000 0.000000 6.382054\nCu Te Cl O\n4 4 4 10\ndirect\n0.452007 0.735388 0.844158 Cu\n0.547994 0.264612 0.844158 Cu\n0.735388 0.547994 0.155842 Cu\n0.264612 0.452007 0.155842 Cu\n0.654008 0.169905 0.359221 Te\n0.169905 0.345993 0.640778 Te\n0.830096 0.654008 0.640778 Te\n0.345993 0.830096 0.359221 Te\n0.093252 0.213352 0.195662 Cl\n0.906749 0.786649 0.195662 Cl\n0.786649 0.093252 0.804338 Cl\n0.213352 0.906749 0.804338 Cl\n0.668051 0.591400 0.862412 O\n0.500000 0.000000 0.214240 O\n0.331949 0.408601 0.862412 O\n0.529853 0.774376 0.554668 O\n0.774376 0.470147 0.445331 O\n0.470147 0.225625 0.554668 O\n0.408601 0.668051 0.137588 O\n-0.000000 0.500000 0.785759 O\n0.225625 0.529853 0.445331 O\n0.591400 0.331949 0.137588 O\n",
"nsites": 22,
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"elements": [
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},
{
"id": "jvasp-111747",
"created_at": "2022-09-04T14:38:42.089391Z",
"updated_at": "2022-09-04T14:38:42.089415Z",
"structure_string": "Er6 Sb2 O14\n1.0\n6.401181 -0.016933 0.000000\n-2.112684 6.042513 0.000000\n0.000000 0.000000 7.442472\nEr Sb O\n6 2 14\ndirect\n0.999541 0.467985 0.749977 Er\n0.000460 0.532015 0.249977 Er\n0.532016 0.000460 0.750022 Er\n0.467985 0.999540 0.250022 Er\n0.500074 0.500073 0.500000 Er\n0.499927 0.499927 0.000000 Er\n0.999994 0.999994 0.500000 Sb\n0.000006 0.000006 0.000000 Sb\n0.074211 0.324966 0.469212 O\n0.925790 0.675034 0.969212 O\n0.630528 0.369472 0.250000 O\n0.369472 0.630528 0.750000 O\n0.674989 0.925706 0.469256 O\n0.325012 0.074294 0.969256 O\n0.926731 0.073269 0.750000 O\n0.925706 0.674988 0.530744 O\n0.073269 0.926731 0.250000 O\n0.324966 0.074211 0.530787 O\n0.362628 0.637372 0.250000 O\n0.637372 0.362628 0.750000 O\n0.074294 0.325012 0.030744 O\n0.675034 0.925789 0.030787 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Er6 Sb2 O14",
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"spacegroup": 63
},
{
"id": "jvasp-55253",
"created_at": "2022-09-04T14:38:34.933511Z",
"updated_at": "2022-09-04T14:38:34.933534Z",
"structure_string": "K12 Mn2 Se8\n1.0\n5.110452 -8.851563 -0.000000\n5.110452 8.851563 0.000000\n0.000000 -0.000000 7.856003\nK Mn Se\n12 2 8\ndirect\n0.146582 0.853418 0.547116 K\n0.472838 0.527162 0.865778 K\n0.527162 0.054325 0.365778 K\n0.472838 0.945675 0.865778 K\n0.054325 0.527162 0.865778 K\n0.527162 0.472838 0.365778 K\n0.945675 0.472838 0.365778 K\n0.706837 0.853418 0.547116 K\n0.146582 0.293163 0.547116 K\n0.853418 0.706837 0.047116 K\n0.293163 0.146582 0.047116 K\n0.853418 0.146582 0.047116 K\n0.333333 0.666667 0.249895 Mn\n0.666667 0.333333 0.749895 Mn\n0.609781 0.804890 0.149140 Se\n0.333333 0.666667 0.576701 Se\n0.666667 0.333333 0.076701 Se\n0.195109 0.804890 0.149140 Se\n0.390219 0.195109 0.649139 Se\n0.804890 0.609781 0.649139 Se\n0.195109 0.390219 0.149140 Se\n0.804890 0.195109 0.649139 Se\n",
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"elements": [
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],
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"density": 2.828704150007115,
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"volume": 710.7402562996381,
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"spacegroup": 186
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{
"id": "jvasp-59038",
"created_at": "2022-09-04T14:38:30.450535Z",
"updated_at": "2022-09-04T14:38:30.450559Z",
"structure_string": "Nb2 Te2 Cl18\n1.0\n6.313943 0.026095 -0.076156\n-0.146171 9.249209 0.020547\n-3.062022 -3.212645 10.285143\nNb Te Cl\n2 2 18\ndirect\n0.118796 0.255737 0.702407 Nb\n0.881203 0.744262 0.297593 Nb\n0.301380 0.322549 0.168134 Te\n0.698619 0.677450 0.831866 Te\n0.378717 0.143152 0.607309 Cl\n0.621283 0.856847 0.392691 Cl\n0.399747 0.302685 0.917481 Cl\n0.600253 0.697314 0.082518 Cl\n0.877962 0.392895 0.829556 Cl\n0.122037 0.607104 0.170443 Cl\n0.972759 0.035871 0.721214 Cl\n0.027241 0.964128 0.278786 Cl\n0.746564 0.490594 0.294587 Cl\n0.057481 0.804953 0.937795 Cl\n0.849862 0.245374 0.509575 Cl\n0.150137 0.754625 0.490425 Cl\n0.719046 0.639517 0.618748 Cl\n0.280954 0.360482 0.381252 Cl\n0.520285 0.902820 0.834617 Cl\n0.479714 0.097179 0.165382 Cl\n0.253436 0.509405 0.705412 Cl\n0.942518 0.195046 0.062204 Cl\n",
"nsites": 22,
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"elements": [
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],
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"volume": 598.9036200105465,
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{
"id": "jvasp-57708",
"created_at": "2022-09-04T14:38:31.547415Z",
"updated_at": "2022-09-04T14:38:31.547431Z",
"structure_string": "Na12 Co2 Se8\n1.0\n4.626511 -8.013352 -0.000000\n4.626511 8.013352 0.000000\n-0.000000 -0.000000 7.126032\nNa Co Se\n12 2 8\ndirect\n0.294984 0.147492 0.466727 Na\n0.943536 0.471768 0.141369 Na\n0.471768 0.943536 0.641369 Na\n0.528232 0.056464 0.141369 Na\n0.528232 0.471768 0.141369 Na\n0.056464 0.528232 0.641369 Na\n0.471768 0.528232 0.641369 Na\n0.852508 0.147492 0.466727 Na\n0.852508 0.705016 0.466727 Na\n0.147492 0.294984 0.966727 Na\n0.147492 0.852508 0.966727 Na\n0.705016 0.852508 0.966727 Na\n0.666667 0.333333 0.756405 Co\n0.333333 0.666667 0.256405 Co\n0.811311 0.188689 0.865305 Se\n0.666667 0.333333 0.414690 Se\n0.333333 0.666667 0.914690 Se\n0.377377 0.188689 0.865305 Se\n0.188689 0.811311 0.365306 Se\n0.188689 0.377377 0.365306 Se\n0.811311 0.622623 0.865305 Se\n0.622623 0.811311 0.365306 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Co",
"Se"
],
"chemical_system": "Co-Na-Se",
"density": 3.2226031827847343,
"density_atomic": 0.0416367763353322,
"volume": 528.3790421913909,
"volume_molar": 14.463513485047885,
"formula_full": "Na12 Co2 Se8",
"formula_reduced": "Na6CoSe4",
"formula_anonymous": "AB4C6",
"energy_above_hull": 0.4220053060606061,
"spacegroup": 186
}
]
}