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{
"id": "jvasp-118572",
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"structure_string": "As1 Ir1\n1.0\n7.408481 0.000000 0.000000\n0.000000 7.408481 0.000000\n0.000000 0.000000 10.583545\nAs Ir\n1 1\ndirect\n0.000000 0.000000 0.155474 As\n0.000000 0.000000 0.844525 Ir\n",
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{
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"structure_string": "Sr10 Sb6\n1.0\n4.771918 -8.265205 0.000000\n4.771918 8.265205 -0.000000\n-0.000000 0.000000 7.366246\nSr Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Sr\n0.666667 0.333333 0.500000 Sr\n0.666667 0.333333 0.000000 Sr\n0.333333 0.666667 0.500000 Sr\n0.000000 0.253322 0.250000 Sr\n0.746678 0.000000 0.750000 Sr\n0.253322 0.253322 0.750000 Sr\n0.746678 0.746678 0.250000 Sr\n0.253322 0.000000 0.250000 Sr\n0.000000 0.746678 0.750000 Sr\n0.000000 0.610284 0.250000 Sb\n0.389716 0.000000 0.750000 Sb\n0.610284 0.610284 0.750000 Sb\n0.389716 0.389716 0.250000 Sb\n0.610284 0.000000 0.250000 Sb\n0.000000 0.389716 0.750000 Sb\n",
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{
"id": "jvasp-112939",
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"structure_string": "Mg16 Al12 O1\n1.0\n8.558098 -0.024980 -2.904176\n-4.045273 7.541713 -2.904176\n-0.014997 -0.024980 9.037425\nMg Al O\n16 12 1\ndirect\n0.464317 0.464317 0.694190 Mg\n0.464318 0.694191 0.464317 Mg\n0.002884 0.329727 0.594364 Mg\n0.006402 0.328751 0.006402 Mg\n0.594364 0.002884 0.329727 Mg\n0.290289 0.701706 0.701705 Mg\n0.701706 0.290289 0.701706 Mg\n0.002884 0.594364 0.329727 Mg\n0.329727 0.594364 0.002884 Mg\n0.329727 0.002884 0.594364 Mg\n0.594365 0.329727 0.002884 Mg\n0.694191 0.464317 0.464317 Mg\n0.806214 0.806213 0.806212 Mg\n0.701707 0.701706 0.290289 Mg\n0.006402 0.006402 0.328751 Mg\n0.328751 0.006402 0.006402 Mg\n0.162015 0.355743 0.355742 Al\n0.639930 0.834579 0.025898 Al\n0.639930 0.025898 0.834579 Al\n0.802566 0.204585 0.204585 Al\n0.204585 0.802565 0.204584 Al\n0.025898 0.834579 0.639929 Al\n0.834580 0.639930 0.025898 Al\n0.355743 0.162015 0.355742 Al\n0.355743 0.355743 0.162015 Al\n0.204585 0.204585 0.802565 Al\n0.834580 0.025898 0.639929 Al\n0.025898 0.639930 0.834579 Al\n0.595715 0.595715 0.595714 O\n",
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{
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"created_at": "2022-09-04T14:37:38.065173Z",
"updated_at": "2022-09-04T14:37:38.065202Z",
"structure_string": "K6 Zr6 F30\n1.0\n7.390987 -0.031642 -0.035257\n3.391795 7.774255 -0.047579\n3.316588 1.461823 10.073570\nK Zr F\n6 6 30\ndirect\n0.714589 0.505675 0.770584 K\n0.745694 0.152609 0.069799 K\n0.223865 0.183250 0.574893 K\n0.776136 0.816749 0.425107 K\n0.254307 0.847391 0.930200 K\n0.285411 0.494324 0.229415 K\n0.717832 0.026633 0.743775 Zr\n0.234057 0.340366 0.918704 Zr\n0.282168 0.973366 0.256224 Zr\n0.258022 0.665418 0.568948 Zr\n0.741978 0.334581 0.431052 Zr\n0.765943 0.659634 0.081295 Zr\n0.666195 0.870014 0.937682 F\n0.018939 0.275698 0.887674 F\n0.012458 0.403173 0.104300 F\n0.177613 0.759674 0.375659 F\n0.653137 0.833732 0.709633 F\n0.685139 0.557885 0.279885 F\n0.335269 0.497981 0.969803 F\n0.421939 0.762978 0.139337 F\n0.314861 0.442114 0.720115 F\n0.968044 0.424969 0.402893 F\n0.937504 0.003154 0.827788 F\n0.407264 0.443160 0.460464 F\n0.990403 0.888516 0.611067 F\n0.346863 0.166267 0.290367 F\n0.578061 0.237021 0.860662 F\n0.612127 0.887795 0.199101 F\n0.062496 0.996845 0.172211 F\n0.987542 0.596826 0.895700 F\n0.690132 0.248402 0.293270 F\n0.309869 0.751598 0.706730 F\n0.664732 0.502018 0.030197 F\n0.009598 0.111483 0.388932 F\n0.387874 0.112204 0.800899 F\n0.031956 0.575031 0.597107 F\n0.822388 0.240326 0.624340 F\n0.333805 0.129985 0.062317 F\n0.981061 0.724301 0.112326 F\n0.627204 0.129065 0.553288 F\n0.592737 0.556840 0.539535 F\n0.372796 0.870934 0.446712 F\n",
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{
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"created_at": "2022-09-04T14:37:31.237037Z",
"updated_at": "2022-09-04T14:37:31.237069Z",
"structure_string": "Sm6 Cu2 Ge2 Se14\n1.0\n5.242321 -9.079966 -0.000000\n5.242321 9.079966 0.000000\n0.000000 0.000000 6.106684\nSm Cu Ge Se\n6 2 2 14\ndirect\n0.356064 0.222890 0.754054 Sm\n0.222890 0.866826 0.254055 Sm\n0.133174 0.356064 0.254055 Sm\n0.866826 0.643936 0.754054 Sm\n0.643936 0.777110 0.254055 Sm\n0.777110 0.133174 0.754054 Sm\n0.000000 0.000000 0.715607 Cu\n0.000000 0.000000 0.215607 Cu\n0.333333 0.666667 0.837091 Ge\n0.666667 0.333333 0.337091 Ge\n0.666667 0.333333 0.951336 Se\n0.576333 0.482145 0.499719 Se\n0.260464 0.161524 0.229313 Se\n0.423666 0.517855 0.999719 Se\n0.739536 0.838476 0.729313 Se\n0.838476 0.098940 0.229313 Se\n0.161524 0.901060 0.729313 Se\n0.094188 0.576333 0.999719 Se\n0.482145 0.905812 0.999719 Se\n0.333333 0.666667 0.451337 Se\n0.098940 0.260464 0.729313 Se\n0.901060 0.739536 0.229313 Se\n0.905812 0.423666 0.499719 Se\n0.517855 0.094188 0.499719 Se\n",
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{
"id": "jvasp-97450",
"created_at": "2022-09-04T14:36:17.147050Z",
"updated_at": "2022-09-04T14:36:17.147070Z",
"structure_string": "Te7 O6 F30\n1.0\n7.884338 0.069743 6.733427\n3.145873 7.229878 6.733427\n0.105385 0.069742 10.367773\nTe O F\n7 6 30\ndirect\n0.593457 0.915716 0.244655 Te\n0.084283 0.755346 0.406543 Te\n0.915717 0.244654 0.593457 Te\n0.755346 0.406543 0.084284 Te\n0.000000 0.000000 0.000000 Te\n0.406543 0.084283 0.755345 Te\n0.244655 0.593457 0.915716 Te\n0.742265 0.061413 0.075574 O\n0.938587 0.924427 0.257736 O\n0.075573 0.742265 0.061414 O\n0.924428 0.257735 0.938587 O\n0.061414 0.075573 0.742264 O\n0.257736 0.938587 0.924427 O\n0.258805 0.604494 0.271555 F\n0.271555 0.258805 0.604494 F\n0.103581 0.752484 0.773427 F\n0.752484 0.773427 0.103581 F\n0.226572 0.896419 0.247517 F\n0.910954 0.901026 0.545981 F\n0.604494 0.271555 0.258805 F\n0.218768 0.594375 0.554831 F\n0.896419 0.247516 0.226573 F\n0.901027 0.545980 0.910954 F\n0.571719 0.941285 0.614195 F\n0.395506 0.728445 0.741195 F\n0.247517 0.226572 0.896419 F\n0.781233 0.405624 0.445169 F\n0.741196 0.395506 0.728445 F\n0.405625 0.445169 0.781232 F\n0.058715 0.385805 0.428281 F\n0.545981 0.910954 0.901026 F\n0.089046 0.098974 0.454019 F\n0.773428 0.103580 0.752484 F\n0.554832 0.218767 0.594375 F\n0.428281 0.058715 0.385805 F\n0.098974 0.454020 0.089046 F\n0.385805 0.428281 0.058716 F\n0.594376 0.554831 0.218768 F\n0.941285 0.614194 0.571720 F\n0.454020 0.089046 0.098974 F\n0.614195 0.571719 0.941285 F\n0.445169 0.781232 0.405625 F\n0.728445 0.741195 0.395506 F\n",
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{
"id": "jvasp-58917",
"created_at": "2022-09-04T14:36:53.794607Z",
"updated_at": "2022-09-04T14:36:53.794631Z",
"structure_string": "Si6 C2 Cl16\n1.0\n8.452984 0.018176 -0.035100\n-1.823454 8.691548 0.141890\n-3.973014 -1.788021 7.901975\nSi C Cl\n6 2 16\ndirect\n0.112358 0.429862 0.604724 Si\n0.887643 0.570139 0.395276 Si\n0.691738 0.203831 0.338527 Si\n0.308263 0.796170 0.661474 Si\n0.982824 0.283897 0.216463 Si\n0.017177 0.716104 0.783538 Si\n0.909827 0.357188 0.377745 C\n0.090174 0.642812 0.622255 C\n0.237824 0.792307 0.020818 Cl\n0.762177 0.207694 0.979183 Cl\n0.899681 0.897410 0.724667 Cl\n0.100320 0.102590 0.275334 Cl\n0.372495 0.786065 0.468345 Cl\n0.627506 0.213936 0.531656 Cl\n0.532669 0.777178 0.870413 Cl\n0.904361 0.685248 0.215059 Cl\n0.283579 0.019079 0.699000 Cl\n0.716421 -0.019078 0.301001 Cl\n0.169668 0.452145 0.193598 Cl\n0.095640 0.314753 0.784941 Cl\n0.643973 0.581929 0.385837 Cl\n0.356028 0.418072 0.614163 Cl\n0.467332 0.222823 0.129588 Cl\n0.830333 0.547856 0.806402 Cl\n",
"nsites": 24,
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"elements": [
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{
"id": "jvasp-32287",
"created_at": "2022-09-04T14:38:08.444204Z",
"updated_at": "2022-09-04T14:38:08.444218Z",
"structure_string": "Si6 C2 Cl16\n1.0\n7.572025 -0.018278 -3.758296\n-2.417444 8.503466 -0.851433\n0.003172 0.060791 9.023120\nSi C Cl\n6 2 16\ndirect\n0.112326 0.429837 0.604716 Si\n0.887675 0.570163 0.395284 Si\n0.691752 0.203825 0.338455 Si\n0.308249 0.796175 0.661545 Si\n0.982909 0.283890 0.216492 Si\n0.017092 0.716110 0.783508 Si\n0.909854 0.357193 0.377729 C\n0.090147 0.642807 0.622271 C\n0.095546 0.314702 0.784904 Cl\n0.904455 0.685299 0.215096 Cl\n0.716424 0.980909 0.300911 Cl\n0.356001 0.418062 0.614189 Cl\n0.467424 0.222866 0.129504 Cl\n0.532578 0.777134 0.870497 Cl\n0.627441 0.213913 0.531538 Cl\n0.372560 0.786087 0.468462 Cl\n0.100443 0.102612 0.275470 Cl\n0.899558 0.897388 0.724531 Cl\n0.762345 0.207599 0.979206 Cl\n0.237656 0.792401 0.020794 Cl\n0.169722 0.452165 0.193611 Cl\n0.830279 0.547835 0.806389 Cl\n0.644000 0.581939 0.385812 Cl\n0.283577 0.019091 0.699089 Cl\n",
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{
"id": "jvasp-112794",
"created_at": "2022-09-04T14:38:44.242384Z",
"updated_at": "2022-09-04T14:38:44.242410Z",
"structure_string": "Tl2 Mo4 Cl14 O4\n1.0\n6.935799 -0.000000 0.000000\n0.000000 8.827978 0.000000\n-0.000000 -0.000000 9.499415\nTl Mo Cl O\n2 4 14 4\ndirect\n0.500000 0.445234 -0.000000 Tl\n-0.000000 0.554766 0.500000 Tl\n-0.000000 0.177307 0.815434 Mo\n0.500000 0.822694 0.684565 Mo\n0.500000 0.822694 0.315434 Mo\n-0.000000 0.177307 0.184566 Mo\n0.761471 0.098723 -0.000000 Cl\n0.741599 0.695559 0.193878 Cl\n0.741599 0.695559 0.806121 Cl\n0.238529 0.098723 -0.000000 Cl\n0.758401 0.304441 0.693878 Cl\n0.241599 0.304441 0.693878 Cl\n-0.000000 0.407897 -0.000000 Cl\n0.261471 0.901277 0.500000 Cl\n0.241599 0.304441 0.306121 Cl\n0.258401 0.695559 0.193878 Cl\n0.758401 0.304441 0.306121 Cl\n0.500000 0.592104 0.500000 Cl\n0.738529 0.901277 0.500000 Cl\n0.258401 0.695559 0.806121 Cl\n0.500000 0.992644 0.239958 O\n0.500000 0.992644 0.760042 O\n-0.000000 0.007356 0.739958 O\n-0.000000 0.007356 0.260042 O\n",
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{
"id": "jvasp-58946",
"created_at": "2022-09-04T14:38:34.475738Z",
"updated_at": "2022-09-04T14:38:34.475748Z",
"structure_string": "Na6 Y2 Br12\n1.0\n0.000000 7.092632 -0.016140\n7.681112 0.000000 0.000000\n0.000000 -6.959507 -10.664495\nNa Y Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.706042 0.595487 0.744009 Na\n0.293957 0.095487 0.755991 Na\n0.499999 0.000000 0.500000 Na\n0.706042 0.904513 0.244009 Na\n0.293957 0.404513 0.255991 Na\n-0.000000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.092276 0.442235 0.741864 Br\n0.907722 0.942235 0.758136 Br\n0.907723 0.557765 0.258136 Br\n0.092277 0.057765 0.241864 Br\n0.757855 0.188400 0.422974 Br\n0.393155 0.178314 0.071236 Br\n0.242144 0.811600 0.577026 Br\n0.757854 0.311600 0.922973 Br\n0.606844 0.821686 0.928764 Br\n0.606845 0.678314 0.428764 Br\n0.242145 0.688400 0.077026 Br\n0.393154 0.321686 0.571236 Br\n",
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{
"id": "jvasp-88690",
"created_at": "2022-09-04T14:35:52.811404Z",
"updated_at": "2022-09-04T14:35:52.811429Z",
"structure_string": "Sb4 Cl12 F8\n1.0\n6.528304 -0.000000 2.624140\n3.264153 9.094344 1.312071\n-0.127680 0.000000 9.750231\nSb Cl F\n4 12 8\ndirect\n0.212368 0.820961 0.726824 Sb\n0.939192 0.273176 0.820961 Sb\n0.760153 0.179039 0.273176 Sb\n0.033331 0.726824 0.179039 Sb\n0.675317 0.100043 0.515622 Cl\n0.503089 0.846122 0.769137 Cl\n0.118348 0.153878 0.230863 Cl\n0.272226 0.230863 0.846122 Cl\n0.775359 0.515622 0.899957 Cl\n0.190940 0.484378 0.100043 Cl\n0.346825 0.567216 0.695113 Cl\n0.914041 0.695113 0.432784 Cl\n0.349211 0.769136 0.153878 Cl\n0.609155 0.432783 0.304887 Cl\n0.041939 0.304887 0.567216 Cl\n0.290981 0.899957 0.484378 Cl\n0.673574 0.250258 0.836759 F\n0.886492 0.956880 0.203726 F\n0.760592 0.749741 0.163241 F\n0.510334 0.163241 0.250259 F\n0.923832 0.836759 0.749742 F\n0.090218 0.796274 0.956881 F\n0.843372 0.203726 0.043120 F\n0.047099 0.043119 0.796274 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 3.037477633120466,
"density_atomic": 0.04124246082736508,
"volume": 581.9245388984061,
"volume_molar": 14.601797853934572,
"formula_full": "Sb4 Cl12 F8",
"formula_reduced": "SbCl3F2",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.1250205434374999,
"spacegroup": 79
},
{
"id": "jvasp-95484",
"created_at": "2022-09-04T14:35:49.412809Z",
"updated_at": "2022-09-04T14:35:49.412824Z",
"structure_string": "Be12 F24\n1.0\n8.348981 -0.000000 -0.000000\n-0.000000 8.348981 0.000000\n-0.000000 0.000000 8.348981\nBe F\n12 24\ndirect\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.750000 0.000000 0.500000 Be\n0.000000 0.500000 0.750000 Be\n0.500000 0.750000 0.000000 Be\n0.000000 0.250000 0.500000 Be\n0.250000 0.000000 0.500000 Be\n0.500000 0.000000 0.250000 Be\n0.500000 0.000000 0.750000 Be\n0.250000 0.500000 0.000000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.250000 0.000000 Be\n0.857861 0.557303 0.857861 F\n0.357861 0.642139 0.942697 F\n0.942697 0.357861 0.642139 F\n0.642139 0.357861 0.942697 F\n0.942697 0.642139 0.357861 F\n0.142139 0.442697 0.857861 F\n0.357861 0.057303 0.357861 F\n0.557303 0.142139 0.142139 F\n0.142139 0.557303 0.142139 F\n0.442697 0.142139 0.857861 F\n0.857861 0.442697 0.142139 F\n0.142139 0.857861 0.442697 F\n0.857861 0.857861 0.557303 F\n0.642139 0.057303 0.642139 F\n0.357861 0.942697 0.642139 F\n0.642139 0.942697 0.357861 F\n0.557303 0.857861 0.857861 F\n0.642139 0.642139 0.057303 F\n0.857861 0.142139 0.442697 F\n0.057303 0.357861 0.357861 F\n0.442697 0.857861 0.142139 F\n0.057303 0.642139 0.642139 F\n0.142139 0.142139 0.557303 F\n0.357861 0.357861 0.057303 F\n",
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"elements": [
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],
"chemical_system": "Be-F",
"density": 1.6095735656732026,
"density_atomic": 0.061858884285683875,
"volume": 581.969759327385,
"volume_molar": 9.735288357591207,
"formula_full": "Be12 F24",
"formula_reduced": "BeF2",
"formula_anonymous": "AB2",
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"spacegroup": 217
}
]
}