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{
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{
"id": "jvasp-55970",
"created_at": "2022-09-04T14:37:32.245711Z",
"updated_at": "2022-09-04T14:37:32.245724Z",
"structure_string": "Ti4 Br16\n1.0\n0.000000 10.151187 0.036283\n6.792156 0.000000 0.000000\n0.000000 -2.042903 -9.941585\nTi Br\n4 16\ndirect\n0.630655 0.421047 0.750186 Ti\n0.869346 0.921047 0.249815 Ti\n0.369345 0.578954 0.249814 Ti\n0.130655 0.078953 0.750186 Ti\n0.051274 0.082546 0.190445 Br\n0.448727 0.582546 0.809556 Br\n0.196193 0.914325 0.572329 Br\n0.303808 0.414325 0.427672 Br\n0.803808 0.085675 0.427672 Br\n0.696193 0.585676 0.572329 Br\n0.072416 0.403150 0.687857 Br\n0.927584 0.596851 0.312144 Br\n0.551274 0.417454 0.190445 Br\n0.572416 0.096851 0.687857 Br\n0.310481 0.077662 0.934567 Br\n0.189520 0.577662 0.065433 Br\n0.689520 0.922339 0.065434 Br\n0.810481 0.422338 0.934567 Br\n0.427584 0.903150 0.312144 Br\n0.948727 0.917454 0.809556 Br\n",
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{
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"structure_string": "Pb7 Cl2 F12\n1.0\n5.144743 -8.910955 -0.000000\n5.144743 8.910955 0.000000\n0.000000 0.000000 3.974747\nPb Cl F\n7 2 12\ndirect\n0.109984 0.413515 0.500000 Pb\n0.586485 0.696469 0.500000 Pb\n0.303531 0.890015 0.500000 Pb\n0.712807 0.113954 0.000000 Pb\n0.401147 0.287193 0.000000 Pb\n0.886045 0.598852 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.333333 0.666667 0.000000 Cl\n0.666667 0.333333 0.500000 Cl\n0.277336 0.114393 0.500000 F\n0.960175 0.388428 0.000000 F\n0.083038 0.871900 0.000000 F\n0.428252 0.039825 0.000000 F\n0.568665 0.947570 0.500000 F\n0.378906 0.431335 0.500000 F\n0.052429 0.621094 0.500000 F\n0.788862 0.916961 0.000000 F\n0.611572 0.571747 0.000000 F\n0.128099 0.211137 0.000000 F\n0.885606 0.162943 0.500000 F\n0.837056 0.722663 0.500000 F\n",
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{
"id": "jvasp-55961",
"created_at": "2022-09-04T14:38:02.845012Z",
"updated_at": "2022-09-04T14:38:02.845032Z",
"structure_string": "As16 S12\n1.0\n7.995687 -0.000000 0.000000\n-0.000000 9.054419 0.000000\n0.000000 0.000000 10.274813\nAs S\n16 12\ndirect\n0.090602 0.141745 0.277172 As\n0.750000 0.659391 0.440331 As\n0.250000 0.340609 0.559669 As\n0.250000 0.840609 0.940331 As\n0.750000 0.031719 0.574306 As\n0.250000 0.968281 0.425693 As\n0.750000 0.531719 0.925693 As\n0.250000 0.468281 0.074307 As\n0.750000 0.159391 0.059669 As\n0.409398 0.141745 0.277172 As\n0.590603 0.358255 0.777172 As\n0.090602 0.641745 0.222828 As\n0.909398 0.358255 0.777172 As\n0.409398 0.641745 0.222828 As\n0.590603 0.858255 0.722828 As\n0.909398 0.858255 0.722828 As\n0.535602 0.167814 0.912215 S\n0.035602 0.832186 0.087785 S\n0.035602 0.332186 0.412215 S\n0.535602 0.667814 0.587785 S\n0.464398 0.832186 0.087785 S\n0.250000 0.095250 0.613942 S\n0.750000 0.904750 0.386057 S\n0.750000 0.404750 0.113943 S\n0.250000 0.595250 0.886057 S\n0.464398 0.332186 0.412215 S\n0.964399 0.167814 0.912215 S\n0.964399 0.667814 0.587785 S\n",
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{
"id": "jvasp-5596",
"created_at": "2022-09-04T14:38:16.908985Z",
"updated_at": "2022-09-04T14:38:16.909012Z",
"structure_string": "P16 Se16\n1.0\n0.000000 11.156527 0.009819\n7.393310 0.000000 0.000000\n0.000000 -5.064319 -10.344531\nP Se\n16 16\ndirect\n0.735677 0.995980 0.345700 P\n0.173846 0.627078 0.806010 P\n0.173846 0.872922 0.306010 P\n0.826154 0.372922 0.193990 P\n0.669416 0.304965 0.551428 P\n0.330584 0.804965 0.948572 P\n0.330584 0.695035 0.448572 P\n0.669416 0.195035 0.051428 P\n0.826154 0.127078 0.693990 P\n0.168576 0.192075 0.739588 P\n0.168576 0.307925 0.239588 P\n0.831424 0.807925 0.260412 P\n0.735677 0.504020 0.845700 P\n0.264323 0.004020 0.654300 P\n0.264323 0.495980 0.154300 P\n0.831424 0.692075 0.760412 P\n0.102371 0.716711 0.112130 Se\n0.897629 0.216711 0.387870 Se\n0.557532 0.388775 0.669282 Se\n0.442468 0.888775 0.830718 Se\n0.442468 0.611225 0.330718 Se\n0.557532 0.111225 0.169282 Se\n0.804046 0.550688 0.571022 Se\n0.804046 0.949312 0.071022 Se\n0.195954 0.449312 0.428978 Se\n0.670565 0.918304 0.692931 Se\n0.329435 0.418304 0.807069 Se\n0.329435 0.081696 0.307069 Se\n0.670565 0.581696 0.192931 Se\n0.102371 0.783289 0.612130 Se\n0.195954 0.050688 0.928978 Se\n0.897629 0.283289 0.887870 Se\n",
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{
"id": "jvasp-55943",
"created_at": "2022-09-04T14:38:08.082366Z",
"updated_at": "2022-09-04T14:38:08.082379Z",
"structure_string": "Rb4 Cd4 Br12\n1.0\n4.243091 0.000000 0.000000\n0.000000 9.431519 0.000000\n0.000000 0.000000 15.661753\nRb Cd Br\n4 4 12\ndirect\n0.750000 0.572585 0.826779 Rb\n0.250000 0.427415 0.173220 Rb\n0.750000 0.072585 0.673220 Rb\n0.250000 0.927415 0.326779 Rb\n0.750000 0.834753 0.057617 Cd\n0.250000 0.165247 0.942382 Cd\n0.750000 0.334753 0.442382 Cd\n0.250000 0.665247 0.557617 Cd\n0.250000 0.028450 0.103381 Br\n0.750000 0.971550 0.896619 Br\n0.250000 0.666127 0.995351 Br\n0.750000 0.333873 0.004649 Br\n0.250000 0.166127 0.504649 Br\n0.250000 0.288372 0.788028 Br\n0.250000 0.788372 0.711972 Br\n0.750000 0.211628 0.288028 Br\n0.750000 0.471550 0.603381 Br\n0.750000 0.711628 0.211972 Br\n0.750000 0.833873 0.495351 Br\n0.250000 0.528450 0.396619 Br\n",
"nsites": 20,
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{
"id": "jvasp-55939",
"created_at": "2022-09-04T14:38:08.700528Z",
"updated_at": "2022-09-04T14:38:08.700551Z",
"structure_string": "K4 Zr5 O12\n1.0\n2.929653 -5.074308 -0.000000\n2.929653 5.074308 -0.000000\n-0.000000 0.000000 10.505758\nK Zr O\n4 5 12\ndirect\n0.666667 0.333332 0.386754 K\n0.333332 0.666667 0.613246 K\n0.000000 0.000000 0.177904 K\n0.000000 0.000000 0.822096 K\n0.666667 0.333332 0.716751 Zr\n0.333332 0.666667 0.283249 Zr\n0.666667 0.333332 0.024284 Zr\n0.333332 0.666667 0.975716 Zr\n0.000000 0.000000 0.500000 Zr\n0.164847 0.835151 0.378426 O\n0.835151 0.164847 0.621574 O\n0.835151 0.670302 0.621574 O\n0.329697 0.164848 0.621574 O\n0.490548 0.509451 0.122891 O\n0.509452 0.018904 0.877109 O\n0.490547 0.981094 0.122891 O\n0.509451 0.490548 0.877109 O\n0.670302 0.835151 0.378426 O\n0.981094 0.490547 0.877109 O\n0.018904 0.509452 0.122891 O\n0.164848 0.329697 0.378426 O\n",
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{
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"created_at": "2022-09-04T14:38:03.129343Z",
"updated_at": "2022-09-04T14:38:03.129366Z",
"structure_string": "As8 O16\n1.0\n5.343042 -0.000000 0.000000\n-0.000000 7.304757 0.000000\n0.000000 0.000000 8.544340\nAs O\n8 16\ndirect\n0.250000 0.700410 0.768608 As\n0.750000 0.299590 0.231392 As\n0.750000 0.200410 0.731392 As\n0.250000 0.799590 0.268608 As\n0.250000 0.328393 0.569629 As\n0.750000 0.671608 0.430371 As\n0.750000 0.828393 0.930371 As\n0.250000 0.171608 0.069629 As\n0.505230 0.320822 0.080593 O\n0.005231 0.679178 0.919407 O\n0.505230 0.179178 0.580593 O\n0.005231 0.820823 0.419407 O\n0.494769 0.679178 0.919407 O\n0.994769 0.320822 0.080593 O\n0.250000 0.054449 0.249305 O\n0.250000 0.054151 0.902684 O\n0.750000 0.554449 0.250695 O\n0.250000 0.445551 0.749305 O\n0.994769 0.179178 0.580593 O\n0.750000 0.945849 0.097317 O\n0.750000 0.554151 0.597317 O\n0.250000 0.445849 0.402683 O\n0.750000 0.945551 0.750695 O\n0.494769 0.820823 0.419407 O\n",
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{
"id": "jvasp-5593",
"created_at": "2022-09-04T14:38:38.644758Z",
"updated_at": "2022-09-04T14:38:38.644779Z",
"structure_string": "Te2 Os1 Cl12\n1.0\n6.433719 -0.051986 0.037937\n3.061966 6.158972 0.082355\n2.703344 2.567148 10.138423\nTe Os Cl\n2 1 12\ndirect\n0.737809 0.748585 0.747642 Te\n0.262192 0.251414 0.252357 Te\n0.000000 0.000000 0.000000 Os\n0.030399 0.699881 0.562979 Cl\n0.969601 0.300119 0.437020 Cl\n0.557391 0.556518 0.693841 Cl\n0.403433 0.790702 0.989453 Cl\n0.596568 0.209298 0.010546 Cl\n-0.002079 0.027844 0.211327 Cl\n0.002079 0.972156 0.788672 Cl\n0.074927 0.327002 0.899632 Cl\n0.925074 0.672997 0.100368 Cl\n0.503651 0.890453 0.364395 Cl\n0.496350 0.109546 0.635605 Cl\n0.442610 0.443481 0.306158 Cl\n",
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{
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"structure_string": "P8 Se20\n1.0\n0.000000 5.759144 0.008214\n20.376477 0.000000 0.000000\n0.000000 -2.790013 -6.420013\nP Se\n8 20\ndirect\n0.727105 0.666114 0.731653 P\n0.772894 0.166114 0.268347 P\n0.272894 0.333886 0.268347 P\n0.227106 0.833886 0.731653 P\n0.298962 0.545910 0.723889 P\n0.201038 0.045909 0.276111 P\n0.701037 0.454091 0.276111 P\n0.798962 0.954091 0.723889 P\n0.844424 0.895053 0.014948 Se\n0.634378 0.692426 0.012390 Se\n0.865621 0.192426 -0.012390 Se\n0.800487 0.053225 0.267791 Se\n0.134378 0.807574 0.012390 Se\n0.699513 0.553225 0.732210 Se\n0.655576 0.395053 -0.014947 Se\n0.365621 0.307574 -0.012390 Se\n0.155576 0.104947 -0.014947 Se\n0.430900 0.106584 0.565492 Se\n0.569100 0.893416 0.434508 Se\n0.930900 0.393416 0.565492 Se\n0.300487 0.446775 0.267791 Se\n0.069100 0.606584 0.434508 Se\n0.867014 0.806804 0.445220 Se\n0.632985 0.306804 0.554781 Se\n0.132986 0.193196 0.554780 Se\n0.367015 0.693197 0.445220 Se\n0.344424 0.604947 0.014948 Se\n0.199513 0.946776 0.732209 Se\n",
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{
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{
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"created_at": "2022-09-04T14:38:03.202471Z",
"updated_at": "2022-09-04T14:38:03.202494Z",
"structure_string": "Co8 Si4 O16\n1.0\n4.868089 0.000000 0.000000\n0.000000 5.915128 0.000000\n0.000000 0.000000 10.155555\nCo Si O\n8 4 16\ndirect\n0.507258 0.250000 0.230573 Co\n0.992742 0.250000 0.730573 Co\n0.492742 0.750000 0.769427 Co\n0.007258 0.750000 0.269427 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.569367 0.750000 0.093910 Si\n0.069367 0.250000 0.406090 Si\n0.430633 0.250000 0.906090 Si\n0.930633 0.750000 0.593910 Si\n0.732612 0.250000 0.408180 O\n0.232612 0.750000 0.091820 O\n0.791064 0.750000 0.443839 O\n0.291064 0.250000 0.056161 O\n0.208936 0.250000 0.556161 O\n0.708936 0.750000 0.943839 O\n0.716319 0.971368 0.164962 O\n0.716319 0.528633 0.164962 O\n0.283681 0.471367 0.835038 O\n0.783681 0.528633 0.664963 O\n0.283681 0.028633 0.835038 O\n0.783681 0.971368 0.664963 O\n0.267388 0.750000 0.591820 O\n0.216319 0.471367 0.335038 O\n0.216319 0.028633 0.335038 O\n0.767388 0.250000 0.908181 O\n",
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"spacegroup": 62
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{
"id": "jvasp-55825",
"created_at": "2022-09-04T14:38:03.297166Z",
"updated_at": "2022-09-04T14:38:03.297186Z",
"structure_string": "Li4 Ti2 P2 C2 O14\n1.0\n0.000000 4.958226 0.021139\n6.398555 0.000000 0.000000\n0.000000 -0.540810 -8.566765\nLi Ti P C O\n4 2 2 2 14\ndirect\n0.771835 0.007120 0.211046 Li\n0.228166 0.992879 0.788954 Li\n0.228166 0.507120 0.788954 Li\n0.771835 0.492879 0.211046 Li\n0.788953 0.749999 0.654111 Ti\n0.211047 0.250000 0.345889 Ti\n0.718756 0.250000 0.584470 P\n0.281245 0.749999 0.415530 P\n0.728786 0.749999 0.944653 C\n0.271214 0.250000 0.055348 C\n0.302622 0.250000 0.910444 O\n0.697378 0.749999 0.089556 O\n0.404864 0.250000 0.566282 O\n0.824315 0.056536 0.676726 O\n0.824315 0.443463 0.676726 O\n0.825364 0.250000 0.418619 O\n0.966481 0.749999 0.886217 O\n0.175686 0.556536 0.323274 O\n0.175686 0.943463 0.323274 O\n0.476804 0.250000 0.161873 O\n0.595137 0.749999 0.433718 O\n0.523197 0.749999 0.838128 O\n0.174637 0.749999 0.581381 O\n0.033519 0.250000 0.113783 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Ti",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Ti",
"density": 2.6490397168382263,
"density_atomic": 0.08832894965042598,
"volume": 271.71159733001826,
"volume_molar": 6.817856188524209,
"formula_full": "Li4 Ti2 P2 C2 O14",
"formula_reduced": "Li2TiPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.971569861111111,
"spacegroup": 11
}
]
}