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{
"id": "jvasp-42248",
"created_at": "2022-09-04T14:36:04.687279Z",
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"structure_string": "Ta6 O15\n1.0\n7.040888 0.000276 -0.000081\n-0.000171 7.208322 -0.007948\n-3.520250 -3.359510 5.406229\nTa O\n6 15\ndirect\n0.240844 0.991827 0.009436 Ta\n0.298492 0.578212 0.596982 Ta\n0.768589 0.991824 0.009432 Ta\n0.233953 0.984744 0.467908 Ta\n0.779509 0.033412 0.559017 Ta\n0.730951 0.480388 0.461904 Ta\n0.419114 0.295737 0.228102 O\n0.153793 0.037098 0.709574 O\n0.953293 0.087870 0.906590 O\n0.823098 0.329248 0.646197 O\n0.049264 0.885846 0.098523 O\n0.182910 0.664310 0.365817 O\n0.269740 0.291694 0.539479 O\n0.862690 0.972608 0.308280 O\n0.808993 0.295737 0.228102 O\n0.704102 0.713774 0.408201 O\n0.462625 0.870264 0.925249 O\n0.445592 0.972608 0.308283 O\n0.083848 0.657233 0.705857 O\n0.622011 0.657230 0.705853 O\n0.555778 0.037098 0.709573 O\n",
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{
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"structure_string": "K2 Sn4 Se8\n1.0\n6.135939 -0.013875 2.085714\n0.755905 7.417967 0.256946\n-0.018375 -0.006937 10.122541\nK Sn Se\n2 4 8\ndirect\n0.963724 0.032044 0.684074 K\n0.647798 0.032043 0.315925 K\n0.417736 0.629142 0.000000 Sn\n0.139254 0.443460 0.377324 Sn\n0.516577 0.443460 0.622676 Sn\n0.305478 0.135273 -0.000000 Sn\n0.892208 0.537060 0.627365 Se\n0.519574 0.537059 0.372635 Se\n0.646892 0.884070 -0.000000 Se\n0.036740 0.655322 0.194373 Se\n0.638431 0.328926 -0.000000 Se\n0.462771 0.115112 0.671935 Se\n0.134706 0.115112 0.328065 Se\n0.231113 0.655322 0.805628 Se\n",
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{
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"updated_at": "2022-09-04T14:36:08.869919Z",
"structure_string": "Li4 Mn3 O1 F8\n1.0\n-0.000000 2.947873 -0.000000\n-4.852173 1.473936 0.000465\n-2.398014 0.000000 11.294763\nLi Mn O F\n4 3 1 8\ndirect\n0.140863 0.718278 0.548113 Li\n0.768765 0.462470 0.126860 Li\n0.861305 0.277387 0.442387 Li\n-0.002542 0.005083 0.006665 Li\n0.561155 0.877690 0.289543 Mn\n0.243374 0.513252 0.880798 Mn\n0.426043 0.147914 0.718781 Mn\n0.871662 0.256676 0.836446 O\n0.626961 0.746079 0.962699 F\n0.091602 0.816796 0.708368 F\n0.128550 0.742903 0.166610 F\n0.200193 0.599614 0.394011 F\n0.802500 0.395000 0.593795 F\n0.900330 0.199339 0.278607 F\n0.375284 0.249433 0.063230 F\n0.503963 0.992077 0.483083 F\n",
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{
"id": "jvasp-42628",
"created_at": "2022-09-04T14:36:10.906411Z",
"updated_at": "2022-09-04T14:36:10.906436Z",
"structure_string": "K6 Cr2 O9\n1.0\n-6.397993 -0.631253 -0.026102\n0.020504 0.020504 7.393203\n0.631253 6.397993 0.026102\nK Cr O\n6 2 9\ndirect\n0.513619 0.023970 0.486381 K\n0.505094 0.287844 -0.016966 K\n0.488270 0.796958 -0.002544 K\n0.030118 0.519387 -0.030118 K\n0.002544 0.796958 0.511730 K\n0.016967 0.287843 0.494905 K\n0.489395 0.501777 0.510605 Cr\n0.976468 0.985005 0.023532 Cr\n0.166182 0.858674 0.179801 O\n0.322275 0.564512 0.677724 O\n0.341674 0.373342 0.315468 O\n0.817127 0.079420 0.182873 O\n0.606156 0.669720 0.393844 O\n0.820199 0.858674 0.833818 O\n0.244367 0.053127 0.755633 O\n0.684531 0.373342 0.658326 O\n0.110518 0.151945 0.889483 O\n",
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{
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"created_at": "2022-09-04T14:36:11.066583Z",
"updated_at": "2022-09-04T14:36:11.066606Z",
"structure_string": "Ce1 Zr7 O16\n1.0\n-7.299471 -0.000000 0.000000\n-3.649736 3.646477 -5.267671\n0.000000 -3.660954 -5.277679\nCe Zr O\n1 7 16\ndirect\n0.999757 0.500485 0.999162 Ce\n0.747723 0.501700 0.498417 Zr\n0.747326 0.005346 0.496639 Zr\n0.501416 0.497169 0.996035 Zr\n0.250579 0.501700 0.498417 Zr\n0.497930 0.997153 0.002692 Zr\n0.250710 0.998581 0.504665 Zr\n0.004918 0.997153 0.002692 Zr\n0.211237 0.607756 0.107459 O\n0.330559 0.348892 0.848994 O\n0.450762 0.098393 0.598048 O\n0.072367 0.850028 0.349989 O\n0.673293 0.153416 0.151441 O\n0.554285 0.391431 0.413411 O\n0.424672 0.650657 0.649369 O\n0.820549 0.348892 0.848994 O\n0.950845 0.098393 0.598048 O\n0.681008 0.607756 0.107459 O\n0.052461 0.395080 0.403328 O\n0.577605 0.850028 0.349989 O\n0.797812 0.904375 0.901081 O\n0.923161 0.653678 0.634459 O\n0.294148 0.911706 0.886073 O\n0.184878 0.130243 0.153124 O\n",
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{
"id": "jvasp-12064",
"created_at": "2022-09-04T14:37:11.572462Z",
"updated_at": "2022-09-04T14:37:11.572471Z",
"structure_string": "V2 O4\n1.0\n-2.516360 -1.402137 0.436535\n0.002221 2.872247 -0.425009\n0.828041 1.431034 -9.486776\nV O\n2 4\ndirect\n0.031177 0.012638 0.501937 V\n-0.035291 -0.016748 0.001958 V\n0.594482 0.404674 0.393520 O\n0.736325 0.264489 0.110892 O\n0.400842 0.596956 0.610734 O\n0.259142 0.736426 0.893419 O\n",
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{
"id": "jvasp-85433",
"created_at": "2022-09-04T14:36:13.286627Z",
"updated_at": "2022-09-04T14:36:13.286642Z",
"structure_string": "Ca2 Fe2 Cl2 O4\n1.0\n4.882089 0.005126 -0.079328\n-2.416750 2.360003 -0.577545\n-0.200656 1.200620 12.773355\nCa Fe Cl O\n2 2 2 4\ndirect\n0.421017 0.743962 0.827665 Ca\n0.742622 0.425069 0.471188 Ca\n0.142329 0.248780 0.270603 Fe\n0.009186 0.811384 0.004097 Fe\n0.636014 0.250953 0.257877 Cl\n0.328780 0.075048 0.643512 Cl\n0.072450 0.149993 0.130707 O\n0.506953 0.153756 -0.000420 O\n-0.063472 -0.217090 0.858693 O\n0.217275 0.383038 0.420541 O\n",
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{
"id": "jvasp-48396",
"created_at": "2022-09-04T14:36:14.179936Z",
"updated_at": "2022-09-04T14:36:14.179967Z",
"structure_string": "Li5 Ti1 V3 O8\n1.0\n4.074848 -0.000959 -0.000130\n-2.035734 6.156949 0.074127\n-0.000183 -1.991987 6.118572\nLi Ti V O\n5 1 3 8\ndirect\n0.941759 0.896709 0.641720 Li\n0.810490 0.634184 0.008995 Li\n0.172283 0.357839 0.004826 Li\n0.495911 0.005061 0.003768 Li\n0.047109 0.107485 0.359686 Li\n0.277858 0.568841 0.678264 Ti\n0.710746 0.434833 0.338801 V\n0.611806 0.236883 0.674129 V\n0.379121 0.771431 0.325827 V\n0.651604 0.316472 0.005523 O\n0.880205 0.773605 0.324655 O\n0.440567 0.894343 0.664277 O\n0.784203 0.581548 0.682849 O\n0.333421 0.680039 0.997850 O\n0.209230 0.431791 0.333336 O\n0.545302 0.103860 0.336657 O\n0.108557 0.230378 0.679281 O\n",
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"structure_string": "Y2 Ag2 Se4\n1.0\n6.565626 0.137064 4.579785\n3.094337 4.098258 9.530985\n-0.260296 0.027419 7.224085\nY Ag Se\n2 2 4\ndirect\n-0.014461 -0.007743 0.032938 Y\n0.740571 0.509977 0.005228 Y\n0.512179 0.103351 0.867896 Ag\n0.292218 0.382664 0.029520 Ag\n0.220064 0.947043 0.609155 Se\n0.749420 0.002858 0.494744 Se\n0.503304 0.575630 0.413982 Se\n0.975247 0.504958 0.540574 Se\n",
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{
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"created_at": "2022-09-04T14:36:15.980250Z",
"updated_at": "2022-09-04T14:36:15.980280Z",
"structure_string": "Li6 Co6 O5 F11\n1.0\n5.812853 -0.014035 -0.011047\n-2.893951 5.106156 0.021931\n-2.892235 -1.594914 9.801285\nLi Co O F\n6 6 5 11\ndirect\n0.254975 0.628085 0.881984 Li\n0.636535 0.829549 0.443387 Li\n-0.002436 0.501105 0.494116 Li\n0.238170 0.103717 0.372428 Li\n0.627070 0.062693 0.191287 Li\n-0.007509 -0.002551 0.987558 Li\n0.604513 0.521423 0.687746 Co\n0.617697 0.305461 0.929988 Co\n0.596512 0.570450 0.184709 Co\n0.606067 0.081199 0.689285 Co\n0.164300 0.081212 0.689292 Co\n0.158764 0.570451 0.184719 Co\n0.374860 0.187133 0.562752 O\n0.383474 0.692466 0.074420 O\n0.843045 0.417751 0.818571 O\n0.397648 0.974381 0.821007 O\n0.393187 0.417762 0.818583 O\n0.396790 0.199840 0.061184 F\n0.860313 0.927612 0.793125 F\n0.397095 0.700848 0.570979 F\n0.874635 0.700836 0.570998 F\n0.850682 0.924437 0.310976 F\n0.384953 0.924455 0.310990 F\n0.385697 0.446205 0.324992 F\n0.857832 0.660570 0.055045 F\n0.868230 0.446858 0.289462 F\n0.872646 0.176198 0.569231 F\n0.864257 0.199859 0.061176 F\n",
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"created_at": "2022-09-04T14:36:16.242396Z",
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"structure_string": "Y1 H16 C4 N9 O16\n1.0\n3.163144 10.546568 -0.524852\n-3.163144 10.546568 0.524852\n0.414501 0.000000 6.230291\nY H C N O\n1 16 4 9 16\ndirect\n-0.017758 0.017758 0.979792 Y\n0.700718 0.937441 0.015793 H\n0.062559 0.299282 0.015793 H\n0.896147 0.031604 0.509226 H\n0.968396 0.103853 0.509226 H\n0.547285 0.330079 0.750888 H\n0.576408 0.648326 0.280645 H\n0.351674 0.423592 0.280645 H\n0.669921 0.452715 0.750888 H\n0.297426 0.339177 0.179247 H\n0.169614 0.614601 0.969189 H\n0.385399 0.830386 0.969189 H\n0.033323 0.745049 0.735112 H\n0.254951 -0.033322 0.735112 H\n0.713069 0.474594 -0.016927 H\n0.525406 0.286931 -0.016927 H\n0.660824 0.702574 0.179247 H\n0.122414 0.137699 0.309740 C\n0.862301 0.877586 0.309740 C\n0.291778 0.141948 0.465673 C\n0.858052 0.708222 0.465673 C\n0.408346 0.117136 0.627760 N\n0.415847 0.584153 0.388577 N\n0.882865 0.591655 0.627760 N\n0.922350 0.769544 0.500555 N\n0.768007 0.870394 0.171237 N\n0.763364 0.763987 0.270796 N\n0.236013 0.236637 0.270796 N\n0.129606 0.231994 0.171237 N\n0.230457 0.077650 0.500555 N\n0.085966 0.743698 0.869863 O\n0.256302 0.914034 0.869863 O\n0.920075 0.079925 0.608962 O\n0.336707 0.663293 0.193597 O\n0.768907 0.368557 0.884873 O\n0.631443 0.231093 0.884873 O\n0.509517 0.595080 0.484070 O\n0.989391 0.526261 0.803120 O\n0.473739 0.010610 0.803120 O\n0.797774 0.562585 0.584750 O\n0.437416 0.202227 0.584750 O\n0.883452 0.972636 0.266540 O\n0.027364 0.116548 0.266540 O\n0.331334 0.396868 0.143485 O\n0.404920 0.490483 0.484070 O\n0.603132 0.668666 0.143485 O\n",
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{
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"created_at": "2022-09-04T14:36:16.680649Z",
"updated_at": "2022-09-04T14:36:16.680659Z",
"structure_string": "Li4 Ti3 V3 Te2 O16\n1.0\n5.898339 -0.001237 0.002342\n-2.948152 5.164796 0.016094\n-0.004259 0.020967 10.218654\nLi Ti V Te O\n4 3 3 2 16\ndirect\n0.334506 0.669027 0.098114 Li\n0.999443 0.998885 0.011720 Li\n-0.000401 -0.000767 0.507093 Li\n0.663396 0.326827 0.602181 Li\n0.162821 0.816685 0.779360 Ti\n0.653851 0.816691 0.779361 Ti\n0.824896 0.649817 0.273698 Ti\n0.352902 0.173150 0.283272 V\n0.820218 0.173150 0.283275 V\n0.174564 0.349141 0.787949 V\n0.330104 0.660239 0.492207 Te\n0.660263 0.320529 -0.000629 Te\n0.846971 0.693959 0.896959 O\n0.316970 0.154830 0.901457 O\n0.672078 0.344184 0.396058 O\n0.981852 0.497806 0.170346 O\n0.515931 0.497794 0.170335 O\n0.158476 0.316980 0.396387 O\n0.498142 0.512550 0.675251 O\n0.486210 0.972435 0.675136 O\n0.675663 0.839006 0.397770 O\n0.000452 0.000941 0.193813 O\n0.000706 0.001423 0.689833 O\n0.339304 0.678625 0.895261 O\n0.514846 0.029724 0.161453 O\n0.163308 0.839013 0.397774 O\n0.014381 0.512544 0.675254 O\n0.837854 0.154826 0.901458 O\n",
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"density_atomic": 0.08995728416543114,
"volume": 311.25884090173395,
"volume_molar": 6.694444831088169,
"formula_full": "Li4 Ti3 V3 Te2 O16",
"formula_reduced": "Li4Ti3V3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.019256754761905,
"spacegroup": 8
}
]
}