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{
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"structure_string": "Tl4 As4 O16\n1.0\n4.868181 0.000000 0.000000\n0.000000 4.993104 0.011835\n0.000000 -0.029242 12.455146\nTl As O\n4 4 16\ndirect\n0.499808 0.250159 0.632623 Tl\n0.999807 0.749840 0.867378 Tl\n0.500192 0.749840 0.367377 Tl\n0.000192 0.250159 0.132622 Tl\n0.999799 0.750142 0.605749 As\n0.499799 0.249858 0.894251 As\n0.000201 0.249857 0.394251 As\n0.500201 0.750142 0.105749 As\n0.330634 0.036034 0.806350 O\n0.830634 0.963966 0.693650 O\n0.331236 0.536182 0.193682 O\n0.831236 0.463817 0.306318 O\n0.668764 0.463818 0.806318 O\n0.168764 0.536182 0.693682 O\n0.748802 0.562796 0.039290 O\n0.251317 0.937251 0.039346 O\n0.251198 0.437204 0.960710 O\n0.751197 0.562796 0.539290 O\n0.169366 0.036034 0.306350 O\n0.751317 0.062749 0.460654 O\n0.748682 0.062749 0.960654 O\n0.248682 0.937251 0.539346 O\n0.248802 0.437204 0.460710 O\n0.669366 0.963966 0.193649 O\n",
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{
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"structure_string": "Pr8 Se16\n1.0\n8.421743 0.000000 0.000000\n0.000000 8.421743 0.000000\n0.000000 0.000000 8.625706\nPr Se\n8 16\ndirect\n0.250598 0.492621 0.725513 Pr\n0.249402 0.992621 0.725513 Pr\n0.749402 0.507378 0.725513 Pr\n0.750598 0.007379 0.725513 Pr\n0.507378 0.250598 0.274487 Pr\n0.992621 0.750598 0.274487 Pr\n0.492621 0.749402 0.274487 Pr\n0.007379 0.249402 0.274487 Pr\n0.500000 0.000000 -0.000000 Se\n-0.000000 0.500000 -0.000000 Se\n0.729829 0.770170 -0.000000 Se\n0.770170 0.270171 -0.000000 Se\n0.270171 0.229829 -0.000000 Se\n0.229829 0.729829 -0.000000 Se\n0.250043 0.998413 0.367816 Se\n0.001587 0.250043 0.632185 Se\n0.749956 0.001587 0.367816 Se\n0.750043 0.501586 0.367816 Se\n0.500000 0.500000 -0.000000 Se\n0.498413 0.750043 0.632185 Se\n0.998413 0.749956 0.632185 Se\n0.501586 0.249956 0.632185 Se\n0.249956 0.498413 0.367816 Se\n0.000000 0.000000 0.000000 Se\n",
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{
"id": "jvasp-119419",
"created_at": "2022-09-04T14:38:49.516989Z",
"updated_at": "2022-09-04T14:38:49.517025Z",
"structure_string": "Nb6 Ir2 Se16\n1.0\n6.547968 -0.008495 2.459639\n2.794073 5.921918 2.459639\n0.386735 0.244799 14.065245\nNb Ir Se\n6 2 16\ndirect\n0.908233 0.628327 0.748488 Nb\n0.628327 0.908233 0.248487 Nb\n0.897184 0.102816 0.750000 Nb\n0.371672 0.091766 0.751513 Nb\n0.091766 0.371672 0.251513 Nb\n0.102816 0.897184 0.250000 Nb\n0.672351 0.327649 0.250000 Ir\n0.327648 0.672351 0.750000 Ir\n0.373050 0.580697 0.139538 Se\n0.349261 0.121197 0.117902 Se\n0.124816 0.893850 0.894848 Se\n0.878803 0.650738 0.382099 Se\n0.893850 0.124817 0.394848 Se\n0.159929 0.388706 0.878310 Se\n0.875183 0.106150 0.105153 Se\n0.580697 0.373050 0.639538 Se\n0.388706 0.159930 0.378310 Se\n0.840070 0.611294 0.121691 Se\n0.650738 0.878803 0.882099 Se\n0.121196 0.349261 0.617902 Se\n0.419303 0.626950 0.360463 Se\n0.106150 0.875183 0.605153 Se\n0.611294 0.840070 0.621691 Se\n0.626950 0.419303 0.860463 Se\n",
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{
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"created_at": "2022-09-04T14:38:53.959359Z",
"updated_at": "2022-09-04T14:38:53.959386Z",
"structure_string": "K4 Ag4 Te4 S12\n1.0\n10.680776 0.000000 0.000000\n-0.000000 7.011611 2.045657\n-0.000000 0.008372 8.407767\nK Ag Te S\n4 4 4 12\ndirect\n0.247159 0.486637 0.879395 K\n0.752841 0.513363 0.120606 K\n0.747159 0.513363 0.620606 K\n0.252841 0.486637 0.379395 K\n0.253733 0.913952 0.518094 Ag\n0.746267 0.086048 0.481907 Ag\n0.753733 0.086048 0.981907 Ag\n0.246267 0.913952 0.018094 Ag\n0.010061 0.088775 0.726121 Te\n0.989939 0.911225 0.273880 Te\n0.510061 0.911225 0.773880 Te\n0.489939 0.088775 0.226121 Te\n0.952919 0.289251 0.900729 S\n0.049039 0.722077 0.546940 S\n0.950961 0.277922 0.453061 S\n0.549040 0.277922 0.953061 S\n0.450961 0.722078 0.046940 S\n0.734722 0.854442 0.787389 S\n0.265279 0.145557 0.212611 S\n0.234722 0.145557 0.712612 S\n0.765279 0.854442 0.287389 S\n0.452919 0.710748 0.599272 S\n0.547082 0.289251 0.400729 S\n0.047082 0.710749 0.099272 S\n",
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{
"id": "jvasp-120729",
"created_at": "2022-09-04T14:38:48.803263Z",
"updated_at": "2022-09-04T14:38:48.803278Z",
"structure_string": "Dy8 Si12 Pd4\n1.0\n8.161605 -0.000000 0.000000\n-4.080802 7.068158 0.000000\n-0.000000 -0.000000 8.072088\nDy Si Pd\n8 12 4\ndirect\n0.499989 -0.000022 0.250000 Dy\n0.500011 0.000022 0.750000 Dy\n0.000022 0.500011 0.250000 Dy\n-0.000022 0.499989 0.750000 Dy\n0.499990 0.500011 0.250000 Dy\n0.500011 0.499989 0.750000 Dy\n0.000000 0.000000 0.250000 Dy\n0.000000 0.000000 0.750000 Dy\n0.165543 0.834458 0.500010 Si\n0.834458 0.165543 0.499990 Si\n0.668915 0.834458 0.500010 Si\n0.834458 0.165543 0.000010 Si\n0.331086 0.165543 0.499990 Si\n0.165543 0.834458 -0.000010 Si\n0.834458 0.668915 0.499990 Si\n0.331086 0.165543 0.000010 Si\n0.668915 0.834458 -0.000010 Si\n0.834458 0.668915 0.000010 Si\n0.165543 0.331086 -0.000010 Si\n0.165543 0.331086 0.500010 Si\n0.666667 0.333333 0.499966 Pd\n0.333334 0.666667 -0.000034 Pd\n0.666667 0.333333 0.000034 Pd\n0.333334 0.666667 0.500034 Pd\n",
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{
"id": "jvasp-118997",
"created_at": "2022-09-04T14:38:49.448142Z",
"updated_at": "2022-09-04T14:38:49.448167Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n6.381279 -0.020856 4.318684\n5.755791 2.755363 4.318684\n-0.080781 -0.018200 11.526611\nLi Mn Co O\n7 4 1 12\ndirect\n0.659366 0.659362 0.763187 Li\n0.024413 0.024413 0.225199 Li\n0.303800 0.303799 0.787120 Li\n0.684274 0.684271 0.224743 Li\n0.990196 0.990191 0.759212 Li\n0.338587 0.338585 0.238922 Li\n0.668242 0.668239 0.006326 Li\n0.004168 0.004168 0.997623 Mn\n-0.002719 -0.002719 0.501303 Mn\n0.329239 0.329237 0.507140 Mn\n0.671651 0.671648 0.493294 Mn\n0.331266 0.331264 -0.001568 Co\n0.491837 0.491835 0.889425 O\n0.825694 0.825690 0.393320 O\n0.148410 0.148410 0.884923 O\n0.485660 0.485658 0.393125 O\n0.833262 0.833258 0.885385 O\n0.176027 0.176026 0.378971 O\n0.826372 0.826367 0.621970 O\n0.180116 0.180116 0.117869 O\n0.515461 0.515459 0.604238 O\n0.844239 0.844234 0.105078 O\n0.173142 0.173142 0.608591 O\n0.497309 0.497306 0.114596 O\n",
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{
"id": "jvasp-119038",
"created_at": "2022-09-04T14:38:50.054250Z",
"updated_at": "2022-09-04T14:38:50.054281Z",
"structure_string": "Li8 Nd8 Sn8\n1.0\n9.500928 -0.000000 0.000000\n-4.750464 8.228045 0.000000\n0.000000 -0.000000 7.674581\nLi Nd Sn\n8 8 8\ndirect\n0.166743 0.333485 0.285438 Li\n0.166743 0.833258 0.285438 Li\n0.666516 0.833258 0.285438 Li\n0.833258 0.666516 0.785438 Li\n0.833258 0.166742 0.785438 Li\n0.333485 0.166742 0.785438 Li\n0.333334 0.666667 0.678445 Li\n0.666667 0.333334 0.178445 Li\n0.000000 0.000000 -0.001295 Nd\n0.000000 0.000000 0.498705 Nd\n0.021516 0.510757 0.994990 Nd\n0.489243 0.510757 0.994990 Nd\n0.489244 0.978485 0.994990 Nd\n0.978485 0.489243 0.494990 Nd\n0.510758 0.489243 0.494990 Nd\n0.510757 0.021515 0.494990 Nd\n0.166700 0.333401 0.729850 Sn\n0.166701 0.833301 0.729850 Sn\n0.666600 0.833301 0.729850 Sn\n0.833301 0.666600 0.229850 Sn\n0.833300 0.166700 0.229850 Sn\n0.333401 0.166700 0.229850 Sn\n0.333334 0.666667 0.263001 Sn\n0.666667 0.333334 0.763001 Sn\n",
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{
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"created_at": "2022-09-04T14:38:50.179562Z",
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"structure_string": "N16 F8\n1.0\n4.120425 0.000000 0.000000\n0.000000 8.013652 0.000000\n-0.000000 0.000000 12.832996\nN F\n16 8\ndirect\n-0.062935 0.374211 0.444627 N\n0.430186 0.247500 0.276464 N\n0.069815 0.752500 0.776464 N\n0.569815 0.747500 0.223536 N\n-0.069815 0.252500 0.723536 N\n0.980941 0.510595 0.448455 N\n0.480940 0.989404 0.551545 N\n0.019061 0.010596 0.051545 N\n0.519061 0.489404 0.948456 N\n0.538193 0.151709 0.224531 N\n0.038193 0.348291 0.775469 N\n0.461808 0.651709 0.275469 N\n0.437066 0.125789 0.555373 N\n0.062935 0.874211 0.055373 N\n0.562935 0.625789 0.944627 N\n0.961808 0.848291 0.724532 N\n0.015725 0.494256 0.124973 F\n0.009037 0.324909 0.086264 F\n0.490964 0.675090 0.586264 F\n0.990965 0.824909 0.413736 F\n0.509037 0.175091 0.913736 F\n-0.015725 -0.005744 0.375027 F\n0.515725 0.005744 0.875027 F\n0.484276 0.505744 0.624973 F\n",
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{
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"structure_string": "Zr2 S4 O18\n1.0\n5.123025 0.055079 0.331976\n-2.180600 6.731249 -2.164122\n-0.085619 -0.257465 9.257735\nZr S O\n2 4 18\ndirect\n0.207483 0.882598 0.722808 Zr\n0.792519 0.117403 0.277194 Zr\n0.815563 0.163854 0.912318 S\n0.184439 0.836147 0.087683 S\n0.316518 0.264735 0.552472 S\n0.683483 0.735266 0.447530 S\n0.437618 0.867340 0.177640 O\n0.562384 0.132661 0.822361 O\n0.721331 0.175565 0.072974 O\n0.278670 0.824436 0.927027 O\n0.529162 0.197533 0.451117 O\n0.470839 0.802468 0.548884 O\n0.105118 0.278006 0.455508 O\n0.894884 0.721995 0.544493 O\n0.555589 0.538546 0.337471 O\n0.186180 0.109022 0.624116 O\n0.889533 -0.030321 0.851498 O\n0.444413 0.461455 0.662530 O\n-0.037517 0.668236 0.092325 O\n0.037517 0.331765 0.907676 O\n-0.075567 0.429859 0.290781 O\n0.075567 0.570142 0.709220 O\n0.813821 0.890979 0.375885 O\n0.110468 0.030322 0.148503 O\n",
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{
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"structure_string": "Sr8 Ir4 N12\n1.0\n6.277851 -0.006036 -0.265573\n-10.168749 4.932735 -0.000000\n-0.009123 -0.018806 12.460999\nSr Ir N\n8 4 12\ndirect\n0.440080 0.020176 0.855744 Sr\n0.559916 0.580094 0.644256 Sr\n0.559916 0.979821 0.144256 Sr\n0.440080 0.419903 0.355744 Sr\n0.533123 0.874790 0.575517 Sr\n0.466872 0.341665 0.924483 Sr\n0.466873 0.125207 0.424483 Sr\n0.533124 0.658333 0.075517 Sr\n0.408866 0.709669 0.332172 Ir\n0.591130 0.300802 0.167829 Ir\n0.591130 0.290328 0.667829 Ir\n0.408866 0.699196 0.832172 Ir\n-0.000001 0.000514 0.750000 N\n-0.000002 0.619506 0.750000 N\n-0.000001 0.380493 0.250000 N\n0.585485 0.123484 0.632909 N\n0.414512 0.537997 0.867091 N\n0.414511 0.876513 0.367091 N\n0.585485 0.462000 0.132909 N\n0.506212 0.158022 0.041940 N\n0.493785 0.651808 0.458060 N\n0.493784 0.841976 0.958060 N\n0.506211 0.348190 0.541940 N\n-0.000002 0.999484 0.250000 N\n",
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{
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"structure_string": "C8 S4 N4 O4 F4\n1.0\n5.498067 -0.000000 0.000000\n0.000000 5.822596 0.000000\n-0.000000 -0.000000 11.190635\nC S N O F\n8 4 4 4 4\ndirect\n0.250000 0.557661 0.579966 C\n0.250000 0.942340 0.079966 C\n0.750000 0.442340 0.420034 C\n0.750000 0.057661 0.920034 C\n0.250000 0.846946 0.751182 C\n0.250000 0.653055 0.251182 C\n0.750000 0.153054 0.248817 C\n0.750000 0.346946 0.748817 C\n0.750000 0.153283 0.407994 S\n0.750000 0.346718 0.907994 S\n0.250000 0.846718 0.592006 S\n0.250000 0.653283 0.092006 S\n0.250000 0.359095 0.567039 N\n0.250000 0.140906 0.067039 N\n0.750000 0.640906 0.432961 N\n0.750000 0.859095 0.932961 N\n0.250000 0.690868 0.820394 O\n0.250000 0.809133 0.320395 O\n0.750000 0.309133 0.179605 O\n0.750000 0.190868 0.679605 O\n0.750000 0.927920 0.212531 F\n0.250000 0.072081 0.787469 F\n0.250000 0.427920 0.287469 F\n0.750000 0.572081 0.712531 F\n",
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"formula_full": "C8 S4 N4 O4 F4",
"formula_reduced": "C2SNOF",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.887634505416666,
"spacegroup": 62
},
{
"id": "jvasp-96452",
"created_at": "2022-09-04T14:36:13.440406Z",
"updated_at": "2022-09-04T14:36:13.440432Z",
"structure_string": "Pr4 Ta4 O16\n1.0\n5.556833 0.000000 0.000000\n0.000000 7.535807 -1.376601\n0.000000 0.014008 7.795707\nPr Ta O\n4 4 16\ndirect\n0.276022 0.653995 0.400632 Pr\n0.776022 0.346006 0.099368 Pr\n0.723978 0.346006 0.599368 Pr\n0.223978 0.653995 0.900632 Pr\n0.768272 0.834008 0.196136 Ta\n0.231728 0.165993 0.803864 Ta\n0.731728 0.834008 0.696136 Ta\n0.268272 0.165993 0.303864 Ta\n0.091499 0.941443 0.297417 O\n0.591499 0.058557 0.202583 O\n0.908500 0.058557 0.702583 O\n0.408501 0.941443 0.797417 O\n0.510286 0.667607 0.131034 O\n0.346829 0.166005 0.555084 O\n0.846829 0.833995 0.944917 O\n0.514731 0.616520 0.669661 O\n0.014731 0.383481 0.830340 O\n0.485268 0.383481 0.330339 O\n0.985268 0.616520 0.169661 O\n0.989714 0.667607 0.631033 O\n0.489714 0.332394 0.868968 O\n0.010286 0.332394 0.368967 O\n0.153171 0.166005 0.055084 O\n0.653170 0.833995 0.444917 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "O-Pr-Ta",
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}
]
}