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{
"id": "jvasp-98737",
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"structure_string": "Mn4 Tl4 Cl12\n1.0\n7.047352 -0.000000 0.000000\n0.000000 7.045364 0.000000\n0.000000 0.000000 10.054376\nMn Tl Cl\n4 4 12\ndirect\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.970927 0.004698 0.750000 Tl\n0.529073 0.504698 0.250000 Tl\n0.029073 0.995301 0.250000 Tl\n0.470927 0.495301 0.750000 Tl\n0.499726 0.045768 0.250000 Cl\n-0.000274 0.454232 0.250000 Cl\n0.716694 0.283461 0.522847 Cl\n0.716694 0.283461 0.977153 Cl\n0.216694 0.216539 0.522847 Cl\n0.783305 0.783461 0.022847 Cl\n0.283306 0.716539 0.477153 Cl\n0.283306 0.716539 0.022847 Cl\n0.783305 0.783461 0.477153 Cl\n0.216694 0.216539 0.977153 Cl\n0.500273 0.954231 0.750000 Cl\n0.000274 0.545768 0.750000 Cl\n",
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{
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{
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"updated_at": "2022-09-04T14:37:11.735491Z",
"structure_string": "Ca12 Hg4\n1.0\n8.159607 0.000000 -2.884857\n-4.079803 7.066427 -2.884857\n-0.000000 -0.000000 8.654571\nCa Hg\n12 4\ndirect\n0.250000 0.500000 0.750000 Ca\n0.750001 0.500000 0.250000 Ca\n0.000000 0.250000 0.250000 Ca\n0.500000 0.250000 0.750000 Ca\n0.750000 0.000000 0.750000 Ca\n0.000000 0.750000 0.750000 Ca\n0.250000 0.000000 0.250000 Ca\n0.250000 0.250000 -0.000000 Ca\n0.250001 0.750000 0.500000 Ca\n0.500001 0.750000 0.250000 Ca\n0.750000 0.250000 0.500000 Ca\n0.750001 0.750000 -0.000000 Ca\n0.500000 0.000000 -0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.000000 0.500000 -0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n",
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{
"id": "jvasp-23052",
"created_at": "2022-09-04T14:38:30.803134Z",
"updated_at": "2022-09-04T14:38:30.803159Z",
"structure_string": "Li6 Ga6 Si6 O24\n1.0\n8.088988 -0.000969 -2.604338\n-3.574221 7.256490 -2.604339\n-0.000603 -0.000969 8.497899\nLi Ga Si O\n6 6 6 24\ndirect\n0.210049 0.434551 0.607161 Li\n0.724755 0.126792 0.893393 Li\n0.126793 0.893393 0.724755 Li\n0.893394 0.724755 0.126792 Li\n0.434552 0.607161 0.210048 Li\n0.607161 0.210048 0.434552 Li\n0.768603 0.944624 0.534143 Ga\n0.459453 0.234184 0.054070 Ga\n0.054070 0.459452 0.234184 Ga\n0.234184 0.054070 0.459452 Ga\n0.944625 0.534143 0.768602 Ga\n0.534144 0.768602 0.944624 Ga\n0.796388 0.567200 0.387829 Si\n0.387830 0.796387 0.567200 Si\n0.567200 0.387829 0.796387 Si\n0.097609 0.280879 0.873459 Si\n0.873459 0.097609 0.280879 Si\n0.280879 0.873459 0.097609 Si\n0.989196 0.975469 0.308444 O\n0.702762 0.376741 0.694441 O\n0.354823 0.299386 0.633884 O\n0.633884 0.354823 0.299386 O\n0.006946 0.060707 0.727165 O\n0.580495 0.262308 0.909738 O\n0.262309 0.909738 0.580495 O\n0.909738 0.580494 0.262308 O\n0.404975 0.758348 0.085323 O\n0.758348 0.085324 0.404975 O\n0.085324 0.404975 0.758348 O\n0.021514 0.310705 0.353853 O\n0.310705 0.353853 0.021513 O\n0.353853 0.021514 0.310705 O\n0.060707 0.727165 0.006945 O\n0.636536 0.603389 0.939313 O\n0.603390 0.939313 0.636535 O\n0.376742 0.694441 0.702762 O\n0.694442 0.702762 0.376741 O\n0.299386 0.633884 0.354823 O\n0.308445 0.989195 0.975469 O\n0.975470 0.308444 0.989195 O\n0.727165 0.006945 0.060707 O\n0.939313 0.636535 0.603389 O\n",
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{
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"created_at": "2022-09-04T14:36:01.352156Z",
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"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
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{
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"created_at": "2022-09-04T14:37:09.550757Z",
"updated_at": "2022-09-04T14:37:09.550774Z",
"structure_string": "K8 As8\n1.0\n6.479948 0.000000 0.000000\n0.000000 6.649282 0.000000\n0.000000 0.000000 11.573458\nK As\n8 8\ndirect\n0.329841 0.343565 0.714457 K\n0.829842 0.156435 0.285543 K\n0.670159 0.843565 0.785543 K\n0.170159 0.656434 0.214457 K\n0.596986 0.606012 0.417631 K\n0.096985 0.893988 0.582369 K\n0.403015 0.106012 0.082369 K\n0.903015 0.393988 0.917631 K\n0.093154 0.439897 0.467391 As\n0.593155 0.060103 0.532609 As\n0.906846 0.939897 0.032609 As\n0.406846 0.560103 0.967391 As\n0.828509 0.324687 0.616137 As\n0.328509 0.175313 0.383863 As\n0.171491 0.824687 0.883863 As\n0.671492 0.675313 0.116137 As\n",
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{
"id": "jvasp-24326",
"created_at": "2022-09-04T14:38:29.567802Z",
"updated_at": "2022-09-04T14:38:29.567826Z",
"structure_string": "Rb2 Mg2 As2 H24 O20\n1.0\n6.210296 0.000000 0.000000\n0.000000 6.973018 0.000000\n0.000000 0.000000 11.515192\nRb Mg As H O\n2 2 2 24 20\ndirect\n0.650597 0.000000 0.730894 Rb\n0.349404 0.500000 0.230894 Rb\n0.613249 0.000000 0.386497 Mg\n0.386752 0.500000 0.886497 Mg\n0.984158 0.500000 0.519901 As\n0.015842 0.000000 0.019901 As\n0.809715 0.677883 0.316977 H\n0.006622 0.384566 0.004727 H\n0.993379 0.884566 0.504727 H\n0.358706 0.760588 0.519382 H\n0.598628 0.321594 0.533160 H\n0.162536 0.000000 0.353636 H\n0.598628 0.678406 0.533160 H\n0.006622 0.615435 0.004727 H\n0.783852 0.203705 0.198778 H\n0.783852 0.796295 0.198778 H\n0.216149 0.296295 0.698778 H\n0.276743 0.000000 0.225914 H\n0.216149 0.703705 0.698778 H\n0.190286 0.177883 0.816977 H\n0.641294 0.260587 0.019382 H\n0.723258 0.500000 0.725914 H\n0.401373 0.821594 0.033160 H\n0.190286 0.822117 0.816977 H\n0.809715 0.322117 0.316977 H\n0.358706 0.239413 0.519382 H\n0.837464 0.500000 0.853636 H\n0.641294 0.739413 0.019382 H\n0.401373 0.178406 0.033160 H\n0.993379 0.115434 0.504727 H\n0.282879 0.722251 0.777623 O\n0.717121 0.222250 0.277623 O\n0.114947 0.704221 0.565710 O\n0.070048 0.500000 0.963577 O\n0.486176 0.707494 0.004047 O\n0.697454 0.500000 0.812600 O\n0.929953 0.000000 0.463577 O\n0.513825 0.207494 0.504047 O\n0.041339 0.000000 0.871745 O\n0.267377 0.000000 0.084506 O\n0.885054 0.204221 0.065710 O\n0.885054 0.795780 0.065710 O\n0.282879 0.277750 0.777623 O\n0.513825 0.792507 0.504047 O\n0.486176 0.292506 0.004047 O\n0.732623 0.500000 0.584506 O\n0.958662 0.500000 0.371745 O\n0.302546 0.000000 0.312601 O\n0.114947 0.295780 0.565710 O\n0.717121 0.777750 0.277623 O\n",
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"formula_full": "Rb2 Mg2 As2 H24 O20",
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{
"id": "jvasp-12966",
"created_at": "2022-09-04T14:37:09.079041Z",
"updated_at": "2022-09-04T14:37:09.079061Z",
"structure_string": "Tl10 Se4 Br2\n1.0\n7.609811 -0.000000 -4.244614\n-2.367568 7.232140 -4.244614\n0.033902 0.046769 9.004580\nTl Se Br\n10 4 2\ndirect\n0.207106 0.002298 0.709404 Tl\n0.002297 0.502298 0.709404 Tl\n0.707106 0.207106 0.709404 Tl\n-0.002298 0.497703 0.290597 Tl\n0.502297 0.707106 0.709404 Tl\n0.792894 -0.002298 0.290597 Tl\n0.497702 0.292894 0.290597 Tl\n0.292894 0.792894 0.290597 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.657360 0.157360 0.000000 Se\n0.842640 0.657360 0.000001 Se\n0.157360 0.342640 0.000000 Se\n0.342640 0.842640 0.000000 Se\n0.750000 0.750000 0.500001 Br\n0.250000 0.250000 0.500000 Br\n",
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{
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"created_at": "2022-09-04T14:38:27.942492Z",
"updated_at": "2022-09-04T14:38:27.942505Z",
"structure_string": "Nb2 Cr6 Ag4 S16\n1.0\n11.201388 -0.000000 0.000000\n0.000000 3.464711 0.000000\n-0.000000 0.000000 12.845370\nNb Cr Ag S\n2 6 4 16\ndirect\n0.046595 0.250000 0.119380 Nb\n0.453405 0.750000 0.619380 Nb\n0.943967 0.750000 0.881199 Cr\n0.556034 0.250000 0.381199 Cr\n0.083195 0.250000 0.593354 Cr\n0.907159 0.750000 0.411760 Cr\n0.416806 0.750000 0.093354 Cr\n0.592841 0.250000 0.911761 Cr\n0.726606 0.250000 0.182154 Ag\n0.261125 0.750000 0.828291 Ag\n0.773395 0.750000 0.682154 Ag\n0.238875 0.250000 0.328291 Ag\n0.799638 0.250000 0.845294 S\n0.202479 0.750000 0.142992 S\n0.616294 0.750000 0.035826 S\n0.388146 0.250000 0.965226 S\n0.883706 0.250000 0.535826 S\n0.111854 0.750000 0.465226 S\n0.602262 0.250000 0.563021 S\n0.960067 0.250000 0.289948 S\n0.897738 0.750000 0.063021 S\n0.084418 0.250000 0.926767 S\n0.539933 0.750000 0.789948 S\n0.450821 0.250000 0.214786 S\n0.297521 0.250000 0.642992 S\n0.049179 0.750000 0.714786 S\n0.415582 0.750000 0.426767 S\n0.700362 0.750000 0.345294 S\n",
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{
"id": "jvasp-33740",
"created_at": "2022-09-04T14:38:01.174780Z",
"updated_at": "2022-09-04T14:38:01.174800Z",
"structure_string": "Sn2 H20 Cl8 O10\n1.0\n6.197766 4.856061 -0.066146\n-6.197766 4.856061 0.066146\n-2.179236 0.000000 8.304115\nSn H Cl O\n2 20 8 10\ndirect\n0.743245 0.743246 0.750000 Sn\n0.256754 0.256754 0.250000 Sn\n0.869167 0.428659 0.249611 H\n0.571341 0.130833 0.749611 H\n0.614441 0.382848 0.335928 H\n0.531871 0.306162 0.513986 H\n0.398088 0.210041 0.721507 H\n0.617152 0.385559 0.835929 H\n0.908101 0.843184 0.342078 H\n0.843184 0.908101 0.157922 H\n0.693838 0.468129 0.013985 H\n0.789959 0.601912 0.221507 H\n0.156816 0.091899 0.842078 H\n0.091899 0.156817 0.657922 H\n0.382848 0.614441 0.164072 H\n0.601912 0.789959 0.278493 H\n0.468129 0.693838 0.486015 H\n0.385559 0.617152 0.664072 H\n0.210040 0.398088 0.778493 H\n0.428659 0.869167 0.250390 H\n0.130833 0.571341 0.750390 H\n0.306162 0.531871 0.986015 H\n0.978110 0.209387 0.061675 Cl\n0.790612 0.021890 0.561675 Cl\n0.413671 0.132296 0.098123 Cl\n0.867704 0.586329 0.598123 Cl\n0.132296 0.413671 0.401878 Cl\n0.209387 0.978110 0.438325 Cl\n0.021890 0.790613 0.938326 Cl\n0.586329 0.867704 0.901878 Cl\n0.527107 0.242117 0.710134 O\n0.242117 0.527107 0.789867 O\n0.472893 0.757883 0.289867 O\n0.492646 0.654375 0.607268 O\n0.185437 0.185438 0.750000 O\n0.345625 0.507354 0.107268 O\n0.654374 0.492646 0.892733 O\n0.814562 0.814562 0.250000 O\n0.507354 0.345625 0.392733 O\n0.757883 0.472893 0.210133 O\n",
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{
"id": "jvasp-12986",
"created_at": "2022-09-04T14:36:58.054619Z",
"updated_at": "2022-09-04T14:36:58.054633Z",
"structure_string": "Bi2 Te4 Br8\n1.0\n7.208713 0.082879 0.034146\n-0.551777 7.610953 -0.147826\n-1.949771 -0.594004 9.077099\nBi Te Br\n2 4 8\ndirect\n0.285959 0.095663 0.615130 Bi\n0.714040 0.904337 0.384870 Bi\n0.890283 0.552075 0.802106 Te\n0.109717 0.447926 0.197894 Te\n0.762838 0.364973 0.006339 Te\n0.237161 0.635027 0.993661 Te\n0.554526 0.554564 0.319726 Br\n0.445474 0.445437 0.680274 Br\n0.788599 0.917977 0.110436 Br\n0.211400 0.082023 0.889564 Br\n0.639324 0.948061 0.701843 Br\n0.360675 0.051939 0.298157 Br\n0.068241 0.745874 0.531372 Br\n0.931759 0.254126 0.468628 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Bi",
"Te",
"Br"
],
"chemical_system": "Bi-Br-Te",
"density": 5.223434366967459,
"density_atomic": 0.028093239409570012,
"volume": 498.3405365217823,
"volume_molar": 21.4362632667721,
"formula_full": "Bi2 Te4 Br8",
"formula_reduced": "Bi(TeBr2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.3208737504761905,
"spacegroup": 2
},
{
"id": "jvasp-34904",
"created_at": "2022-09-04T14:37:07.206239Z",
"updated_at": "2022-09-04T14:37:07.206273Z",
"structure_string": "Zr6 Br12\n1.0\n8.071814 -0.009653 -2.518003\n-3.420562 7.311226 -2.518005\n-0.006150 -0.009652 8.455441\nZr Br\n6 12\ndirect\n0.293785 0.033286 0.099404 Zr\n0.033286 0.099404 0.293785 Zr\n0.706215 0.966715 0.900597 Zr\n0.900596 0.706216 0.966715 Zr\n0.966714 0.900597 0.706216 Zr\n0.099404 0.293785 0.033286 Zr\n0.078695 0.230001 0.686495 Br\n0.230001 0.686496 0.078695 Br\n0.686495 0.078695 0.230001 Br\n0.620254 0.849908 0.542349 Br\n0.313505 0.921306 0.770000 Br\n0.457652 0.379746 0.150093 Br\n0.150093 0.457652 0.379746 Br\n0.379746 0.150093 0.457652 Br\n0.542348 0.620255 0.849908 Br\n0.849908 0.542349 0.620255 Br\n0.769999 0.313506 0.921306 Br\n0.921305 0.770000 0.313506 Br\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 5.018997250037452,
"density_atomic": 0.03612102193053906,
"volume": 498.3247715032567,
"volume_molar": 16.67212176770805,
"formula_full": "Zr6 Br12",
"formula_reduced": "ZrBr2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.7910709033333336,
"spacegroup": 148
}
]
}