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{
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{
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{
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"structure_string": "Na8 P8 O24\n1.0\n5.607361 0.000000 1.784793\n2.803680 9.294104 0.892396\n-0.015234 0.000000 9.748700\nNa P O\n8 8 24\ndirect\n0.516336 0.268756 0.555749 Na\n0.714908 0.444250 0.768756 Na\n0.927915 0.055749 0.731243 Na\n0.072086 0.944250 0.268757 Na\n0.285093 0.555749 0.231244 Na\n0.340843 0.231243 0.944250 Na\n0.659158 0.768756 0.055750 Na\n0.483664 0.731243 0.444251 Na\n0.499407 0.059297 0.293787 P\n0.852491 0.440703 0.206213 P\n0.147509 0.559297 0.793787 P\n0.058704 0.293787 0.440703 P\n0.793194 0.206213 0.059297 P\n0.941296 0.706213 0.559297 P\n0.500594 0.940702 0.706213 P\n0.206807 0.793787 0.940703 P\n0.882648 0.582387 0.881542 O\n0.117352 0.417612 0.118458 O\n0.562405 0.141984 0.139456 O\n0.678195 0.589694 0.238694 O\n0.493417 0.089695 0.738694 O\n-0.034964 0.881542 0.917613 O\n0.156156 0.641984 0.639456 O\n0.437596 0.858015 0.860544 O\n0.767890 0.238694 0.910305 O\n0.764190 0.618457 0.582388 O\n0.204389 0.139456 0.358016 O\n0.034965 0.118458 0.082388 O\n0.346578 0.917612 0.618458 O\n0.298140 0.639456 0.858016 O\n0.083112 0.738694 0.410306 O\n0.701861 0.360544 0.141984 O\n0.235810 0.381542 0.417612 O\n0.653423 0.082388 0.381542 O\n0.843845 0.358016 0.360544 O\n0.321806 0.410305 0.761306 O\n0.916889 0.261306 0.589694 O\n0.506584 0.910305 0.261306 O\n0.232111 0.761306 0.089695 O\n0.795612 0.860544 0.641984 O\n",
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{
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"structure_string": "K4 Bi4 P8 Se24\n1.0\n7.625630 0.000000 0.000000\n0.000000 11.489683 -4.463308\n0.000000 0.156692 12.538472\nK Bi P Se\n4 4 8 24\ndirect\n0.587410 0.408200 0.132251 K\n0.412590 0.591800 0.867749 K\n0.912590 0.408200 0.632251 K\n0.087410 0.591800 0.367749 K\n0.641206 0.881150 0.664865 Bi\n0.141206 0.118849 0.835134 Bi\n0.358794 0.118849 0.335134 Bi\n0.858794 0.881150 0.164865 Bi\n0.904159 0.760376 0.818396 P\n0.372643 0.760454 0.196671 P\n0.404159 0.239624 0.681604 P\n0.595841 0.760376 0.318396 P\n0.872643 0.239546 0.303328 P\n0.627357 0.239546 0.803328 P\n0.095841 0.239624 0.181604 P\n0.127357 0.760454 0.696671 P\n0.817701 0.115316 0.685571 Se\n0.692026 0.945182 0.388657 Se\n0.000744 0.688338 0.945352 Se\n0.003718 0.835102 0.573764 Se\n0.996282 0.164898 0.426236 Se\n0.682299 0.115316 0.185571 Se\n0.192026 0.054818 0.111343 Se\n0.307974 0.054818 0.611343 Se\n0.306334 0.339514 0.299414 Se\n0.499256 0.688338 0.445352 Se\n0.807974 0.945182 0.888657 Se\n0.317701 0.884684 0.814428 Se\n0.500744 0.311661 0.554648 Se\n0.736379 0.414366 0.880119 Se\n0.806334 0.660486 0.200586 Se\n0.193666 0.339513 0.799414 Se\n0.182299 0.884684 0.314428 Se\n0.496282 0.835102 0.073764 Se\n-0.000744 0.311662 0.054648 Se\n0.693666 0.660486 0.700586 Se\n0.236379 0.585634 0.619880 Se\n0.503718 0.164898 0.926236 Se\n0.263621 0.585634 0.119880 Se\n0.763621 0.414366 0.380119 Se\n",
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{
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"structure_string": "Sc16 O24\n1.0\n8.067874 -0.000000 -2.852425\n-4.033937 6.986984 -2.852425\n0.000000 0.000000 8.557273\nSc O\n16 24\ndirect\n0.249999 0.714217 0.464218 Sc\n0.499999 0.500000 0.500000 Sc\n-0.000000 -0.000000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n-0.000000 0.500000 0.000000 Sc\n0.250000 0.214217 0.964217 Sc\n0.535782 0.750000 0.285783 Sc\n0.285782 0.535782 0.750000 Sc\n0.964217 0.250000 0.214218 Sc\n0.749999 0.285782 0.535783 Sc\n0.749999 0.785782 0.035783 Sc\n0.714217 0.464217 0.250000 Sc\n0.464217 0.250000 0.714218 Sc\n0.785782 0.035782 0.750000 Sc\n0.214217 0.964217 0.250000 Sc\n0.035782 0.750000 0.785782 Sc\n0.227215 0.453588 0.464462 O\n0.035538 0.489125 0.762753 O\n0.226372 0.272784 0.737247 O\n0.273627 0.010874 0.046412 O\n0.535537 0.772784 0.546412 O\n0.272784 0.737247 0.226373 O\n0.989125 0.953588 0.726373 O\n0.262752 0.773627 0.727216 O\n0.510874 0.237247 0.964462 O\n0.953587 0.726372 0.989126 O\n0.727215 0.262753 0.773627 O\n0.237246 0.964461 0.510874 O\n0.546411 0.535538 0.772784 O\n0.762753 0.035538 0.489126 O\n0.772784 0.546411 0.535538 O\n0.773626 0.727215 0.262753 O\n0.964461 0.510874 0.237247 O\n0.464461 0.227216 0.453588 O\n0.010874 0.046412 0.273627 O\n0.737247 0.226373 0.272785 O\n0.489125 0.762753 0.035539 O\n0.046411 0.273627 0.010874 O\n0.726372 0.989125 0.953588 O\n0.453588 0.464461 0.227216 O\n",
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{
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"elements": [
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{
"id": "jvasp-21045",
"created_at": "2022-09-04T14:38:34.370810Z",
"updated_at": "2022-09-04T14:38:34.370834Z",
"structure_string": "Zn8 Se8 O24\n1.0\n6.261640 -0.000000 0.000000\n-0.000000 7.175826 0.000000\n0.000000 0.000000 12.139121\nZn Se O\n8 8 24\ndirect\n0.863043 0.393070 0.595069 Zn\n0.363043 0.606931 0.904931 Zn\n0.636957 0.893070 0.404931 Zn\n0.136957 0.106931 0.095069 Zn\n0.136957 0.606931 0.404931 Zn\n0.636957 0.393070 0.095069 Zn\n0.363043 0.106931 0.595069 Zn\n0.863043 0.893070 0.904931 Zn\n0.888778 0.450176 0.855554 Se\n0.388778 0.549825 0.644446 Se\n0.111222 0.049824 0.355554 Se\n0.611222 0.950176 0.144446 Se\n0.611222 0.450176 0.355554 Se\n0.388778 0.049824 0.855554 Se\n0.888778 0.950176 0.644446 Se\n0.111222 0.549825 0.144446 Se\n0.345673 0.539064 0.067602 O\n0.703419 0.038157 0.267348 O\n0.203419 0.961844 0.232652 O\n0.203419 0.461844 0.267348 O\n0.703419 0.538157 0.232652 O\n0.296581 0.961844 0.732652 O\n0.796581 0.038157 0.767348 O\n0.654327 0.960937 0.567602 O\n0.154327 0.039064 0.932398 O\n0.845673 0.460937 0.432398 O\n0.345673 0.039064 0.432398 O\n0.982922 0.849562 0.408533 O\n0.154327 0.539064 0.567602 O\n0.654327 0.460937 0.932398 O\n0.017078 0.150438 0.591467 O\n0.517078 0.849562 0.908533 O\n0.482922 0.650439 0.408533 O\n0.982922 0.349562 0.091467 O\n0.296581 0.461844 0.767348 O\n0.482922 0.150438 0.091467 O\n0.517078 0.349562 0.591467 O\n0.017078 0.650439 0.908533 O\n0.845673 0.960937 0.067602 O\n0.796581 0.538157 0.732652 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "O-Se-Zn",
"density": 4.685143240183414,
"density_atomic": 0.0733352465568386,
"volume": 545.4403152377478,
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"formula_full": "Zn8 Se8 O24",
"formula_reduced": "ZnSeO3",
"formula_anonymous": "ABC3",
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"spacegroup": 61
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{
"id": "jvasp-22973",
"created_at": "2022-09-04T14:37:32.801063Z",
"updated_at": "2022-09-04T14:37:32.801095Z",
"structure_string": "K8 Li12 Ga4 O16\n1.0\n0.000000 5.540330 0.009321\n8.778813 0.000000 0.000000\n0.000000 -3.978904 -10.209076\nK Li Ga O\n8 12 4 16\ndirect\n0.296982 0.992635 0.138964 K\n0.703019 0.492635 0.361036 K\n0.703020 0.007365 0.861036 K\n0.296982 0.507365 0.638964 K\n0.280301 0.724835 0.392048 K\n0.719699 0.224835 0.107953 K\n0.719700 0.275165 0.607953 K\n0.280302 0.775164 0.892048 K\n0.374048 0.508881 0.070780 Li\n0.374048 0.991118 0.570780 Li\n0.625954 0.491118 0.929220 Li\n0.092939 0.463555 0.203529 Li\n0.907062 0.963555 0.296471 Li\n0.625953 0.008881 0.429220 Li\n0.092939 0.036445 0.703530 Li\n0.381774 0.238463 0.299067 Li\n0.618227 0.738463 0.200933 Li\n0.618227 0.761537 0.700933 Li\n0.381774 0.261537 0.799067 Li\n0.907063 0.536445 0.796471 Li\n0.101255 0.211798 0.436948 Ga\n0.898745 0.711797 0.063053 Ga\n0.101256 0.288202 0.936948 Ga\n0.898746 0.788202 0.563053 Ga\n0.220016 0.106606 0.885555 O\n0.257378 0.049198 0.376478 O\n0.220016 0.393393 0.385555 O\n0.742623 0.549197 0.123523 O\n0.779985 0.893393 0.114445 O\n0.779985 0.606606 0.614445 O\n0.233659 0.310674 0.120578 O\n0.256065 0.677438 0.143087 O\n0.766343 0.689325 0.879423 O\n0.233659 0.189325 0.620578 O\n0.743935 0.177438 0.356913 O\n0.256066 0.822562 0.643087 O\n0.743936 0.322562 0.856914 O\n0.742624 0.950802 0.623523 O\n0.766342 0.810674 0.379422 O\n0.257378 0.450802 0.876478 O\n",
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"formula_full": "K8 Li12 Ga4 O16",
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{
"id": "jvasp-112251",
"created_at": "2022-09-04T14:38:47.479913Z",
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"structure_string": "H16 C18 O6\n1.0\n4.559566 -0.062720 0.201328\n1.373165 8.239663 0.318597\n-0.221742 0.152841 9.460873\nH C O\n16 18 6\ndirect\n0.739910 0.145065 0.911368 H\n0.629007 0.261131 0.477345 H\n0.370995 0.738869 0.522655 H\n-0.014397 0.309398 0.524224 H\n0.933026 0.238379 0.350770 H\n0.066976 0.761621 0.649230 H\n0.699393 0.955873 0.141153 H\n0.300609 0.044126 0.858847 H\n0.014399 0.690602 0.475776 H\n0.215363 0.001466 0.681868 H\n0.403093 0.006444 0.266710 H\n0.596909 0.993557 0.733290 H\n0.443670 0.274843 0.257556 H\n0.556333 0.725156 0.742444 H\n0.260093 0.854935 0.088632 H\n0.784638 -0.001467 0.318132 H\n0.847361 0.384231 0.933427 C\n0.828468 0.309842 0.438236 C\n0.171534 0.690157 0.561765 C\n0.632303 0.944732 0.253302 C\n0.367700 0.055267 0.746698 C\n0.948642 0.670337 0.948998 C\n0.051360 0.329662 0.051002 C\n0.152641 0.615768 0.066573 C\n0.203461 0.452066 0.114684 C\n0.501598 0.679363 0.236909 C\n0.404437 0.402624 0.223985 C\n0.595565 0.597376 0.776015 C\n0.553599 0.513561 0.285915 C\n0.446403 0.486438 0.714085 C\n0.498405 0.320637 0.763092 C\n0.302246 0.728818 0.128570 C\n0.697757 0.271181 0.871430 C\n0.796541 0.547933 0.885316 C\n0.247022 0.522925 0.609331 O\n0.092185 0.185341 0.096174 O\n0.907818 0.814658 0.903826 O\n0.340016 0.222180 0.697410 O\n0.659987 0.777820 0.302590 O\n0.752981 0.477075 0.390669 O\n",
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}