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{
"id": "jvasp-21026",
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"structure_string": "Al8 Si4 O20\n1.0\n5.615798 0.000000 0.000000\n0.000000 7.843965 0.000000\n0.000000 0.000000 7.961540\nAl Si O\n8 4 20\ndirect\n0.242027 0.000000 0.000000 Al\n0.257973 0.500000 0.500000 Al\n0.757973 0.000000 0.000000 Al\n0.742028 0.500000 0.500000 Al\n0.000000 0.130016 0.638558 Al\n0.000000 0.869985 0.361442 Al\n0.500000 0.630016 0.861442 Al\n0.500000 0.369985 0.138558 Al\n0.500000 0.253681 0.750810 Si\n0.500000 0.746319 0.249190 Si\n0.000000 0.246319 0.250810 Si\n0.000000 0.753682 0.749190 Si\n0.000000 0.897079 0.599982 O\n0.000000 0.574642 0.637987 O\n0.000000 0.425359 0.362013 O\n0.000000 0.077330 0.862733 O\n0.000000 0.922671 0.137267 O\n0.500000 0.577330 0.637267 O\n0.500000 0.422671 0.362733 O\n0.000000 0.102921 0.400018 O\n0.500000 0.602922 0.099982 O\n0.760246 0.770444 0.867484 O\n0.239755 0.229557 0.132516 O\n0.239755 0.770444 0.867484 O\n0.260245 0.729557 0.367484 O\n0.260245 0.270443 0.632516 O\n0.500000 0.925359 0.137987 O\n0.760246 0.229557 0.132516 O\n0.739755 0.270443 0.632516 O\n0.739755 0.729557 0.367484 O\n0.500000 0.397079 0.900018 O\n0.500000 0.074641 0.862013 O\n",
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{
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{
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"created_at": "2022-09-04T14:38:44.276919Z",
"updated_at": "2022-09-04T14:38:44.276943Z",
"structure_string": "Sr8 Sn2 N8\n1.0\n6.325447 -0.012103 1.204119\n2.093512 5.784635 2.083754\n0.033903 0.002641 9.586341\nSr Sn N\n8 2 8\ndirect\n0.773338 0.576300 0.175404 Sr\n0.226662 0.423699 0.824595 Sr\n0.740226 0.230109 0.979592 Sr\n0.259774 0.769891 0.020407 Sr\n0.727835 0.487696 0.569865 Sr\n0.272165 0.512304 0.430135 Sr\n0.228733 0.957600 0.609272 Sr\n0.771267 0.042400 0.390727 Sr\n0.286188 0.150672 0.243535 Sn\n0.713812 0.849328 0.756464 Sn\n0.979865 0.700579 0.607375 N\n0.020135 0.299420 0.392625 N\n0.897569 0.831842 0.924087 N\n0.102431 0.168157 0.075912 N\n0.512243 0.628596 0.805943 N\n0.487757 0.371403 0.194057 N\n0.496728 0.818911 0.366550 N\n0.503272 0.181089 0.633450 N\n",
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{
"id": "jvasp-113187",
"created_at": "2022-09-04T14:38:47.205440Z",
"updated_at": "2022-09-04T14:38:47.205461Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n5.573246 -0.010728 0.195343\n0.271434 7.767075 0.996730\n-0.015183 0.077099 8.114460\nK Mn Se O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500001 -0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.006137 0.207727 0.617040 Se\n0.506138 0.207726 0.117040 Se\n0.993863 0.792273 0.382959 Se\n0.493863 0.792273 0.882960 Se\n0.275313 0.193449 -0.006567 O\n0.775314 0.193448 0.493433 O\n0.493594 0.604405 0.814219 O\n0.993594 0.604405 0.314219 O\n0.506406 0.395594 0.185781 O\n0.006406 0.395594 0.685781 O\n0.502699 0.028559 0.262442 O\n0.233863 0.810410 0.000498 O\n0.497302 0.971440 0.737557 O\n0.997302 0.971440 0.237557 O\n0.224687 0.806551 0.506567 O\n0.733864 0.810409 0.500497 O\n0.766137 0.189590 -0.000498 O\n0.266137 0.189590 0.499502 O\n0.002699 0.028559 0.762443 O\n0.724687 0.806551 0.006567 O\n",
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{
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"created_at": "2022-09-04T14:38:36.414972Z",
"updated_at": "2022-09-04T14:38:36.414997Z",
"structure_string": "Rb2 Cr6 S10\n1.0\n3.486907 -0.000000 0.572238\n1.286639 9.253839 3.069704\n0.007636 -0.040586 10.863240\nRb Cr S\n2 6 10\ndirect\n0.253525 0.658227 0.834725 Rb\n0.746477 0.341773 0.165274 Rb\n0.980669 0.266612 0.772054 Cr\n0.835380 0.940613 0.388630 Cr\n0.500000 0.000000 0.000000 Cr\n0.019333 0.733388 0.227946 Cr\n0.164622 0.059387 0.611370 Cr\n0.500001 0.500000 0.500000 Cr\n0.593637 0.732406 0.080322 S\n0.255789 0.104521 0.383902 S\n0.926388 0.995341 0.151885 S\n0.918799 0.512497 0.649909 S\n0.406366 0.267594 0.919678 S\n0.073615 0.004659 0.848114 S\n0.425940 0.757469 0.390655 S\n0.744214 0.895479 0.616098 S\n0.574062 0.242531 0.609345 S\n0.081204 0.487502 0.350091 S\n",
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"volume": 350.89126882583633,
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"spacegroup": 12
},
{
"id": "jvasp-28945",
"created_at": "2022-09-04T14:38:03.734406Z",
"updated_at": "2022-09-04T14:38:03.734423Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.346251 0.000000 0.000000\n-1.673126 2.897936 -0.000007\n0.000000 -0.000085 36.185891\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666655 0.333309 0.414793 Te\n0.666667 0.333334 0.520350 Te\n0.666685 0.333370 0.275164 Mo\n0.333318 0.666638 0.099595 W\n0.333327 0.666657 0.467583 W\n0.666668 0.333338 0.660590 W\n0.333347 0.666699 0.321242 Se\n0.333330 0.666662 0.706792 Se\n0.333354 0.666710 0.229098 Se\n0.333345 0.666692 0.614312 Se\n0.666642 0.333284 0.057525 S\n0.666662 0.333325 0.141702 S\n",
"nsites": 12,
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],
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"formula_full": "Te2 Mo1 W3 Se4 S2",
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{
"id": "jvasp-54345",
"created_at": "2022-09-04T14:37:30.294496Z",
"updated_at": "2022-09-04T14:37:30.294515Z",
"structure_string": "Zr6 Sn6 Ir6\n1.0\n3.693433 -6.397214 -0.000000\n3.693433 6.397214 0.000000\n-0.000000 0.000000 7.425693\nZr Sn Ir\n6 6 6\ndirect\n0.980423 0.385243 0.250000 Zr\n0.385243 0.980423 0.750000 Zr\n0.404820 0.019576 0.250000 Zr\n0.614756 0.595179 0.250000 Zr\n0.595179 0.614756 0.750000 Zr\n0.019576 0.404820 0.750000 Zr\n0.270867 0.270867 0.000000 Sn\n-0.000000 0.729132 0.500000 Sn\n0.270867 0.270867 0.500000 Sn\n-0.000000 0.729132 0.000000 Sn\n0.729132 -0.000000 0.000000 Sn\n0.729132 -0.000000 0.500000 Sn\n0.666666 0.333333 0.537934 Ir\n0.666666 0.333333 0.962065 Ir\n0.333333 0.666666 0.037934 Ir\n0.333333 0.666666 0.462065 Ir\n0.000000 0.000000 0.750000 Ir\n0.000000 0.000000 0.250000 Ir\n",
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{
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"created_at": "2022-09-04T14:35:42.662781Z",
"updated_at": "2022-09-04T14:35:42.662801Z",
"structure_string": "Te4 Mo4 S4\n1.0\n3.369107 -0.000002 0.000007\n-1.684556 2.917735 -0.000040\n0.000076 -0.000429 35.701786\nTe Mo S\n4 4 4\ndirect\n0.333337 0.666680 0.335140 Te\n0.333361 0.666727 0.709632 Te\n0.333351 0.666698 0.229040 Te\n0.333339 0.666670 0.603665 Te\n0.333314 0.666630 0.094751 Mo\n0.333324 0.666646 0.469383 Mo\n0.666679 0.333355 0.282094 Mo\n0.666685 0.333365 0.656722 Mo\n0.666637 0.333269 0.052444 S\n0.666653 0.333300 0.427055 S\n0.666660 0.333326 0.137118 S\n0.666663 0.333327 0.511705 S\n",
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{
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"created_at": "2022-09-04T14:37:33.383762Z",
"updated_at": "2022-09-04T14:37:33.383791Z",
"structure_string": "Tl3 Ir1 N6 O12\n1.0\n6.857030 -0.000000 3.958908\n2.285677 6.464870 3.958908\n-0.000000 -0.000000 7.917817\nTl Ir N O\n3 1 6 12\ndirect\n0.500000 0.500000 0.500000 Tl\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n0.000000 0.000000 0.000000 Ir\n0.821224 0.821224 0.178777 N\n0.178777 0.821224 0.178776 N\n0.178776 0.178776 0.821224 N\n0.821224 0.178776 0.821224 N\n0.178777 0.821224 0.821224 N\n0.821224 0.178776 0.178777 N\n0.418371 0.000000 0.581629 O\n0.000000 0.418371 0.581629 O\n0.000000 0.000000 0.581629 O\n0.000000 0.581629 0.000000 O\n0.000000 0.581629 0.418371 O\n0.418371 0.000000 0.000000 O\n0.000000 0.418371 0.000000 O\n0.581629 0.000000 0.418372 O\n0.581629 0.418371 0.000000 O\n0.418371 0.581629 0.000000 O\n0.581629 0.000000 0.000000 O\n0.000000 0.000000 0.418371 O\n",
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{
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"structure_string": "Ce4 Ge6 O18\n1.0\n7.313731 0.005996 -2.565968\n0.063375 2.870472 8.295445\n-0.052142 -2.891958 8.358474\nCe Ge O\n4 6 18\ndirect\n0.803079 0.913727 0.870634 Ce\n0.196921 0.086273 0.129366 Ce\n0.815288 0.226922 0.187380 Ce\n0.184712 0.773078 0.812620 Ce\n0.490551 0.323131 0.335174 Ge\n0.073480 0.423972 0.427332 Ge\n0.509448 0.676869 0.664826 Ge\n0.514415 0.764650 0.238649 Ge\n0.485585 0.235350 0.761351 Ge\n0.926519 0.576028 0.572668 Ge\n0.689022 0.213263 0.406559 O\n0.969112 0.889794 0.419151 O\n0.030887 0.110205 0.580849 O\n0.462471 0.113877 0.647934 O\n0.537528 0.886123 0.352065 O\n0.011211 0.573543 0.118534 O\n0.988789 0.426457 0.881465 O\n0.310977 0.786737 0.593441 O\n0.321688 0.961783 0.989824 O\n0.476836 0.350281 0.872190 O\n0.327626 0.487636 0.465453 O\n0.672374 0.512364 0.534547 O\n0.707306 0.667739 0.834624 O\n0.678312 0.038217 0.010176 O\n0.991690 0.710903 0.287437 O\n0.008309 0.289097 0.712563 O\n0.523164 0.649719 0.127810 O\n0.292694 0.332261 0.165376 O\n",
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{
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"created_at": "2022-09-04T14:38:35.432877Z",
"updated_at": "2022-09-04T14:38:35.432902Z",
"structure_string": "Sr2 La2 Ga6 O14\n1.0\n8.089927 0.014992 0.000000\n-0.001758 8.089940 0.000000\n-0.000000 -0.000000 5.363498\nSr La Ga O\n2 2 6 14\ndirect\n0.161691 0.838309 0.491631 Sr\n0.838309 0.161691 0.491631 Sr\n0.663457 0.663457 0.506860 La\n0.336543 0.336543 0.506860 La\n0.500000 -0.000000 0.000665 Ga\n-0.000000 0.500000 0.000665 Ga\n0.356301 0.643699 0.032576 Ga\n0.855771 0.855770 0.966317 Ga\n0.643699 0.356301 0.032576 Ga\n0.144229 0.144229 0.966317 Ga\n0.165513 0.580606 0.206714 O\n0.659763 0.908518 0.791362 O\n0.834487 0.419394 0.206714 O\n0.340237 0.091481 0.791362 O\n0.091481 0.340237 0.791362 O\n0.580606 0.165513 0.206714 O\n0.851886 0.851886 0.304888 O\n0.419394 0.834486 0.206714 O\n0.148114 0.148114 0.304888 O\n0.631355 0.368645 0.693219 O\n0.000000 0.000000 0.815079 O\n0.368645 0.631355 0.693219 O\n0.908519 0.659763 0.791362 O\n0.500000 0.500000 0.200312 O\n",
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{
"id": "jvasp-28654",
"created_at": "2022-09-04T14:37:13.597680Z",
"updated_at": "2022-09-04T14:37:13.597697Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.323075 0.000000 0.000000\n-1.661537 2.877807 0.001377\n0.000000 0.020318 36.708464\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333076 0.666154 0.709695 Te\n0.333648 0.667299 0.605358 Te\n0.333302 0.666606 0.093938 Mo\n0.333275 0.666551 0.469546 W\n0.666713 0.333423 0.281798 W\n0.666695 0.333387 0.657763 W\n0.333122 0.666245 0.327638 Se\n0.333613 0.667226 0.235891 Se\n0.666887 0.333770 0.052660 S\n0.666844 0.333685 0.427654 S\n0.666441 0.332879 0.135531 S\n0.666394 0.332785 0.511277 S\n",
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"formula_full": "Te2 Mo1 W3 Se2 S4",
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}
]
}