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{
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{
"id": "jvasp-24278",
"created_at": "2022-09-04T14:38:28.944881Z",
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"structure_string": "Ag8 Te8 O24\n1.0\n0.000000 6.544170 -0.002898\n7.020671 0.000000 0.000000\n0.000000 -0.176010 -13.424607\nAg Te O\n8 8 24\ndirect\n0.480165 0.171259 0.077513 Ag\n0.480165 0.328741 0.577513 Ag\n0.545369 0.437176 0.820710 Ag\n0.519835 0.671259 0.422487 Ag\n0.454631 0.562824 0.179290 Ag\n0.545369 0.062824 0.320710 Ag\n0.519835 0.828741 0.922487 Ag\n0.454631 0.937176 0.679290 Ag\n0.135278 0.154389 0.858294 Te\n0.008757 0.864709 0.408491 Te\n0.135278 0.345611 0.358294 Te\n0.008757 0.635291 0.908491 Te\n0.864722 0.654389 0.641706 Te\n0.864722 0.845611 0.141706 Te\n0.991243 0.135291 0.591509 Te\n0.991243 0.364709 0.091509 Te\n0.807313 0.855144 0.301081 O\n0.422312 0.353636 0.362571 O\n0.162165 0.318461 0.518860 O\n0.192687 0.144856 0.698919 O\n0.827534 0.945229 0.662604 O\n0.195406 0.829467 0.865966 O\n0.837835 0.818461 0.981141 O\n0.162165 0.181539 0.018860 O\n0.839858 0.415301 0.963820 O\n0.422312 0.146364 0.862572 O\n0.172466 0.445229 0.837396 O\n0.577688 0.646364 0.637429 O\n0.807313 0.644856 0.801082 O\n0.172466 0.054771 0.337396 O\n0.804594 0.329467 0.634035 O\n0.195406 0.670533 0.365965 O\n0.192687 0.355144 0.198919 O\n0.577688 0.853636 0.137429 O\n0.804594 0.170533 0.134035 O\n0.839858 0.084699 0.463820 O\n0.837835 0.681539 0.481141 O\n0.160142 0.915301 0.536180 O\n0.827534 0.554771 0.162604 O\n0.160142 0.584699 0.036180 O\n",
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{
"id": "jvasp-21547",
"created_at": "2022-09-04T14:38:29.136220Z",
"updated_at": "2022-09-04T14:38:29.136246Z",
"structure_string": "Th4 P8 O28\n1.0\n9.019839 0.000000 -0.000000\n0.000000 9.019839 0.000000\n-0.000000 -0.000000 9.019839\nTh P O\n4 8 28\ndirect\n0.000000 0.500000 0.500000 Th\n0.500000 0.500000 0.000000 Th\n0.500000 0.000000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.398602 0.398602 0.398602 P\n0.101398 0.601398 0.898602 P\n0.898602 0.101398 0.601398 P\n0.601398 0.898602 0.101398 P\n0.898602 0.398602 0.101398 P\n0.101398 0.898602 0.398602 P\n0.398602 0.101398 0.898602 P\n0.601398 0.601398 0.601398 P\n0.571384 0.944631 0.261203 O\n0.500000 0.000000 0.000000 O\n0.261203 0.571384 0.944631 O\n0.944631 0.261203 0.571384 O\n0.928616 0.055369 0.761203 O\n0.761203 0.928616 0.055369 O\n0.428616 0.444631 0.238797 O\n0.555369 0.738797 0.071384 O\n0.055369 0.761203 0.928616 O\n0.071384 0.555369 0.738797 O\n0.000000 0.000000 0.500000 O\n0.444631 0.238797 0.428616 O\n0.000000 0.500000 0.000000 O\n0.555369 0.761203 0.571384 O\n0.738797 0.428616 0.055369 O\n0.055369 0.738797 0.428616 O\n0.428616 0.055369 0.738797 O\n0.071384 0.944631 0.238797 O\n0.738797 0.071384 0.555369 O\n0.571384 0.555369 0.761203 O\n0.444631 0.261203 0.928616 O\n0.944631 0.238797 0.071384 O\n0.928616 0.444631 0.261203 O\n0.238797 0.071384 0.944631 O\n0.261203 0.928616 0.444631 O\n0.761203 0.571384 0.555369 O\n0.500000 0.500000 0.500000 O\n0.238797 0.428616 0.444631 O\n",
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{
"id": "jvasp-95217",
"created_at": "2022-09-04T14:36:08.557142Z",
"updated_at": "2022-09-04T14:36:08.557175Z",
"structure_string": "Sm2 P6 H10 N2 O20\n1.0\n6.740408 -0.006007 -1.952311\n0.432620 7.412984 -2.207213\n-0.039459 -0.020373 8.634931\nSm P H N O\n2 6 10 2 20\ndirect\n0.772244 0.369177 0.007783 Sm\n0.227756 0.630823 0.992218 Sm\n0.671027 0.694271 0.841919 P\n0.328973 0.305729 0.158081 P\n0.854971 0.965072 0.140068 P\n0.145029 0.034928 0.859932 P\n0.672236 0.772089 0.313205 P\n0.327765 0.227910 0.686796 P\n0.344032 0.694321 0.539443 H\n0.655968 0.305678 0.460557 H\n0.148001 0.602292 0.373855 H\n0.851999 0.397707 0.626145 H\n0.687540 0.802542 0.578977 H\n0.806529 0.181681 0.585111 H\n0.312461 0.197457 0.421023 H\n0.894759 0.251576 0.450051 H\n0.193472 0.818318 0.414890 H\n0.105241 0.748424 0.549949 H\n0.197450 0.714884 0.470009 N\n0.802550 0.285115 0.529992 N\n0.747688 0.855074 0.507533 O\n0.198381 0.392541 0.745680 O\n0.801619 0.607459 0.254320 O\n0.450438 0.753867 0.256250 O\n0.549562 0.246132 0.743750 O\n0.279577 0.061286 0.747767 O\n0.720423 0.938714 0.252233 O\n0.131807 0.834287 0.823011 O\n0.868193 0.165713 0.176989 O\n0.043930 0.849026 0.162892 O\n0.277903 0.099014 0.049650 O\n0.722098 0.900985 0.950350 O\n0.134227 0.425766 0.129910 O\n0.865773 0.574233 0.870091 O\n0.465654 0.368060 0.076730 O\n0.534346 0.631940 0.923270 O\n0.413529 0.296601 0.336580 O\n0.586471 0.703399 0.663420 O\n0.956070 0.150973 0.837109 O\n0.252312 0.144925 0.492467 O\n",
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{
"id": "jvasp-22418",
"created_at": "2022-09-04T14:38:28.769855Z",
"updated_at": "2022-09-04T14:38:28.769889Z",
"structure_string": "Zn24 N16\n1.0\n8.032756 -0.000000 -2.840008\n-4.016377 6.956570 -2.840008\n-0.000000 -0.000000 8.520024\nZn N\n24 16\ndirect\n0.449904 0.479295 0.228462 Zn\n0.221441 0.271537 0.750831 Zn\n0.020705 0.470609 0.749168 Zn\n0.470609 0.749168 0.020705 Zn\n0.750832 0.221441 0.271537 Zn\n0.029391 0.050096 0.278559 Zn\n0.479295 0.228463 0.449903 Zn\n0.979295 0.529391 0.250831 Zn\n0.278559 0.029391 0.050096 Zn\n0.778559 0.728462 0.249168 Zn\n0.771538 0.550096 0.520704 Zn\n0.550096 0.520705 0.771537 Zn\n0.250831 0.979295 0.529391 Zn\n0.728463 0.249168 0.778558 Zn\n0.949904 0.721441 0.970608 Zn\n0.529392 0.250832 0.979294 Zn\n0.249168 0.778559 0.728462 Zn\n0.721441 0.970609 0.949903 Zn\n0.228462 0.449904 0.479295 Zn\n0.520705 0.771537 0.550096 Zn\n0.749169 0.020705 0.470608 Zn\n0.271537 0.750832 0.221441 Zn\n0.050096 0.278559 0.029391 Zn\n0.970609 0.949904 0.721440 Zn\n0.018295 0.750000 0.768294 N\n0.768295 0.018295 0.750000 N\n0.481705 0.250000 0.731704 N\n0.731705 0.481705 0.250000 N\n0.750000 0.768295 0.018295 N\n0.750000 0.268295 0.518295 N\n0.981705 0.250000 0.231705 N\n0.518295 0.750000 0.268295 N\n0.268295 0.518295 0.749999 N\n0.250000 0.231705 0.981704 N\n-0.000000 0.500000 -0.000000 N\n0.500000 0.000000 -0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n0.231705 0.981705 0.249999 N\n0.250000 0.731705 0.481704 N\n",
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"elements": [
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{
"id": "jvasp-87190",
"created_at": "2022-09-04T14:35:53.258682Z",
"updated_at": "2022-09-04T14:35:53.258700Z",
"structure_string": "Tl4 Fe4 C12 N4 O16\n1.0\n8.785761 -0.000000 -0.000000\n0.000000 8.785761 -0.000000\n-0.000000 -0.000000 8.785761\nTl Fe C N O\n4 4 12 4 16\ndirect\n0.061292 0.061292 0.061292 Tl\n0.561292 0.438707 0.938707 Tl\n0.938707 0.561292 0.438707 Tl\n0.438707 0.938707 0.561292 Tl\n0.556322 0.556322 0.556322 Fe\n0.943678 0.443678 0.056322 Fe\n0.056322 0.943678 0.443678 Fe\n0.443678 0.056322 0.943678 Fe\n0.643423 0.059184 0.908185 C\n0.356577 0.559184 0.591815 C\n0.059184 0.908185 0.643423 C\n0.143423 0.440816 0.091815 C\n0.559184 0.591815 0.356577 C\n0.940815 0.408185 0.856576 C\n0.440816 0.091815 0.143423 C\n0.856576 0.940815 0.408185 C\n0.091815 0.143423 0.440816 C\n0.591815 0.356577 0.559184 C\n0.908185 0.643423 0.059184 C\n0.408185 0.856576 0.940815 C\n0.665513 0.665513 0.665513 N\n0.834487 0.334487 0.165513 N\n0.165513 0.834487 0.334487 N\n0.334487 0.165513 0.834487 N\n0.568278 0.618598 0.226618 O\n0.273382 0.431722 0.118598 O\n0.226618 0.568278 0.618598 O\n0.618598 0.226618 0.568278 O\n0.726618 0.931722 0.381402 O\n0.118598 0.273382 0.431722 O\n0.431722 0.118598 0.273382 O\n0.931722 0.381402 0.726618 O\n0.773382 0.068278 0.881402 O\n0.068278 0.881402 0.773382 O\n0.881402 0.773382 0.068278 O\n0.755661 0.255661 0.244339 O\n0.244339 0.755661 0.255661 O\n0.255661 0.244339 0.755661 O\n0.381402 0.726618 0.931722 O\n0.744339 0.744339 0.744339 O\n",
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{
"id": "jvasp-5677",
"created_at": "2022-09-04T14:36:45.389458Z",
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"structure_string": "Al16 Te24\n1.0\n0.000000 7.266691 -0.020945\n12.947807 0.000000 0.000000\n0.000000 0.024808 -14.375663\nAl Te\n16 24\ndirect\n0.418392 0.249668 0.686538 Al\n0.569076 0.431784 0.317572 Al\n0.430925 0.931784 0.182428 Al\n0.569076 0.068216 0.817572 Al\n0.920232 0.092273 0.193848 Al\n0.079768 0.592273 0.306152 Al\n0.079768 0.907727 0.806152 Al\n0.920232 0.407727 0.693848 Al\n0.430925 0.568216 0.682428 Al\n0.069199 0.908778 0.325975 Al\n0.069199 0.591222 0.825975 Al\n0.930801 0.091222 0.674025 Al\n0.418392 0.250332 0.186538 Al\n0.581608 0.750332 0.313462 Al\n0.581608 0.749668 0.813462 Al\n0.930801 0.408778 0.174025 Al\n0.088409 0.918807 0.626917 Te\n0.088409 0.581193 0.126917 Te\n0.911591 0.081193 0.373084 Te\n0.595156 0.405805 0.602545 Te\n0.573567 0.072067 0.629071 Te\n0.404844 0.594195 0.397455 Te\n0.595156 0.094195 0.102545 Te\n0.426434 0.572067 0.870929 Te\n0.911591 0.418807 0.873083 Te\n0.404844 0.905805 0.897455 Te\n0.926270 0.413822 0.362261 Te\n0.090654 0.242957 0.098725 Te\n0.073730 0.586178 0.637740 Te\n0.926270 0.086178 0.862260 Te\n0.416634 0.258372 0.365548 Te\n0.583366 0.758372 0.134452 Te\n0.583367 0.741629 0.634452 Te\n0.416634 0.241628 0.865548 Te\n0.426433 0.927933 0.370929 Te\n0.909346 0.742957 0.401275 Te\n0.909346 0.757043 0.901275 Te\n0.090655 0.257043 0.598725 Te\n0.073730 0.913822 0.137740 Te\n0.573567 0.427933 0.129071 Te\n",
"nsites": 40,
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"elements": [
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],
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"spacegroup": 14
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{
"id": "jvasp-20291",
"created_at": "2022-09-04T14:37:35.652966Z",
"updated_at": "2022-09-04T14:37:35.652984Z",
"structure_string": "Sm16 O24\n1.0\n8.954383 -0.000000 -3.165853\n-4.477192 7.754724 -3.165853\n0.000000 0.000000 9.497558\nSm O\n16 24\ndirect\n0.250000 0.718879 0.468880 Sm\n0.500000 0.500000 0.500000 Sm\n-0.000000 -0.000000 0.500000 Sm\n0.500000 0.000000 0.000000 Sm\n-0.000000 0.500000 0.000000 Sm\n0.250000 0.218879 0.968880 Sm\n0.531120 0.750000 0.281121 Sm\n0.281121 0.531120 0.750000 Sm\n0.968879 0.250000 0.218880 Sm\n0.750000 0.281121 0.531121 Sm\n0.750000 0.781120 0.031121 Sm\n0.718879 0.468879 0.250000 Sm\n0.468879 0.250000 0.718880 Sm\n0.781120 0.031121 0.750000 Sm\n0.218879 0.968879 0.250000 Sm\n0.031121 0.750000 0.781121 Sm\n0.230121 0.458488 0.470752 O\n0.029248 0.487736 0.759369 O\n0.228367 0.269879 0.740631 O\n0.271632 0.012263 0.041512 O\n0.529248 0.769879 0.541512 O\n0.269879 0.740631 0.228368 O\n0.987736 0.958488 0.728368 O\n0.259369 0.771632 0.730121 O\n0.512263 0.240631 0.970752 O\n0.958488 0.728367 0.987737 O\n0.730120 0.259369 0.771633 O\n0.240631 0.970751 0.512264 O\n0.541512 0.529248 0.769880 O\n0.759369 0.029248 0.487737 O\n0.769879 0.541512 0.529249 O\n0.771632 0.730120 0.259369 O\n0.970751 0.512263 0.240631 O\n0.470751 0.230121 0.458488 O\n0.012263 0.041512 0.271632 O\n0.740631 0.228367 0.269880 O\n0.487736 0.759369 0.029249 O\n0.041512 0.271632 0.012263 O\n0.728367 0.987736 0.958489 O\n0.458488 0.470751 0.230121 O\n",
"nsites": 40,
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"elements": [
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"density": 7.02424632216029,
"density_atomic": 0.060652125555218935,
"volume": 659.4987337019736,
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"formula_full": "Sm16 O24",
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{
"id": "jvasp-29452",
"created_at": "2022-09-04T14:37:02.879129Z",
"updated_at": "2022-09-04T14:37:02.879153Z",
"structure_string": "Cu4 S16 Br4 N16\n1.0\n6.921146 -0.019023 0.000000\n-2.490589 8.800026 0.000000\n0.000000 0.000000 11.751153\nCu S Br N\n4 16 4 16\ndirect\n0.136738 0.421791 0.168116 Cu\n0.863263 0.578209 0.831884 Cu\n0.363262 0.578209 0.668116 Cu\n0.636738 0.421792 0.331884 Cu\n0.974790 0.698051 0.082212 S\n0.889094 0.767120 0.386516 S\n0.304306 0.004570 0.620825 S\n0.260650 0.144311 0.416448 S\n0.195694 0.995431 0.120825 S\n0.025211 0.301950 0.917788 S\n0.474789 0.698051 0.417788 S\n0.804306 0.004570 0.879174 S\n0.610907 0.232881 0.886516 S\n0.695695 0.995431 0.379175 S\n0.110907 0.232881 0.613483 S\n0.525211 0.301950 0.582212 S\n0.739351 0.855690 0.583551 S\n0.389093 0.767120 0.113483 S\n0.760651 0.144311 0.083551 S\n0.239350 0.855690 0.916448 S\n0.975688 0.389541 0.352966 Br\n0.475688 0.389541 0.147034 Br\n0.024313 0.610460 0.647034 Br\n0.524313 0.610460 0.852966 Br\n0.367421 0.922432 0.171553 N\n0.132580 0.077568 0.671553 N\n0.230537 0.008163 0.983734 N\n0.025491 0.727914 0.945181 N\n0.166265 0.642867 0.130624 N\n0.974510 0.272087 0.054819 N\n0.666266 0.642867 0.369376 N\n0.269464 0.991838 0.483734 N\n0.867421 0.922433 0.328446 N\n0.333735 0.357133 0.630624 N\n0.730537 0.008163 0.516266 N\n0.525491 0.727914 0.554819 N\n0.769464 0.991838 0.016266 N\n0.474509 0.272087 0.445181 N\n0.833735 0.357134 0.869376 N\n0.632580 0.077568 0.828446 N\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Br-Cu-N-S",
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"density_atomic": 0.05593137680705007,
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"formula_full": "Cu4 S16 Br4 N16",
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"spacegroup": 14
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