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{
"id": "jvasp-14187",
"created_at": "2022-09-04T14:37:56.653093Z",
"updated_at": "2022-09-04T14:37:56.653115Z",
"structure_string": "Na2 Cu3 Ge4 O12\n1.0\n5.556672 0.074047 -0.022569\n0.180238 6.352757 0.050947\n1.644641 0.273770 7.504306\nNa Cu Ge O\n2 3 4 12\ndirect\n0.090517 0.247754 0.596662 Na\n0.909482 0.752247 0.403338 Na\n0.508619 0.162749 0.819909 Cu\n0.491381 0.837252 0.180092 Cu\n0.000000 0.000000 0.000000 Cu\n0.245583 0.397666 0.178502 Ge\n0.754416 0.602335 0.821499 Ge\n0.693099 0.221669 0.371255 Ge\n0.306901 0.778332 0.628746 Ge\n0.237612 0.992491 0.775099 O\n0.935553 0.408247 0.315314 O\n0.587755 0.637689 0.641214 O\n0.412245 0.362312 0.358786 O\n0.733982 0.827237 0.952964 O\n0.291562 0.882690 0.414859 O\n0.717350 0.345284 0.914101 O\n0.282650 0.654717 0.085900 O\n0.762388 0.007510 0.224902 O\n0.708438 0.117311 0.585142 O\n0.266017 0.172764 0.047037 O\n0.064447 0.591754 0.684687 O\n",
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{
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"updated_at": "2022-09-04T14:37:56.689158Z",
"structure_string": "Al4 H12 O12\n1.0\n4.975421 -0.133538 0.616251\n0.625833 5.209154 0.822584\n-0.363454 0.021729 7.907272\nAl H O\n4 12 12\ndirect\n0.026087 0.653493 0.330364 Al\n0.524870 0.827349 0.162930 Al\n0.973913 0.346506 0.669635 Al\n0.475130 0.172650 0.837069 Al\n0.791832 0.426806 0.135914 H\n0.569987 0.256950 0.528149 H\n0.787772 0.111555 0.300583 H\n0.784432 0.828709 0.588772 H\n0.430013 0.743049 0.471850 H\n0.208168 0.573192 0.864085 H\n0.212228 0.888444 0.699416 H\n0.215568 0.171290 0.411227 H\n0.132688 0.116077 0.085936 H\n0.300265 0.453115 0.113606 H\n0.867313 0.883922 0.914064 H\n0.699735 0.546884 0.886394 H\n0.325677 0.141716 0.070572 O\n0.174550 0.031859 0.764948 O\n0.825450 0.968140 0.235051 O\n0.757395 0.362740 0.879481 O\n0.320252 0.835432 0.379717 O\n0.742731 0.515404 0.235893 O\n0.833714 0.662084 0.547213 O\n0.166286 0.337915 0.452786 O\n0.679748 0.164567 0.620282 O\n0.674323 0.858283 0.929428 O\n0.242605 0.637259 0.120518 O\n0.257270 0.484595 0.764106 O\n",
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"spacegroup": 2
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{
"id": "jvasp-31893",
"created_at": "2022-09-04T14:37:56.758470Z",
"updated_at": "2022-09-04T14:37:56.758500Z",
"structure_string": "Te4 W2 Cl12\n1.0\n6.472556 0.079764 -1.533241\n-0.279866 7.601486 -1.575242\n-0.097188 -0.084849 11.467288\nTe W Cl\n4 2 12\ndirect\n0.739331 0.850819 0.494174 Te\n0.617951 0.096407 0.673664 Te\n0.260668 0.149181 0.505826 Te\n0.382048 0.903593 0.326336 Te\n0.791175 0.329147 0.195360 W\n0.208825 0.670853 0.804640 W\n0.920998 0.046976 0.217486 Cl\n0.335342 0.390238 0.818538 Cl\n0.269962 0.630150 0.608385 Cl\n0.079001 0.953024 0.782514 Cl\n0.140353 0.711366 0.995569 Cl\n0.878251 0.551895 0.716977 Cl\n0.664657 0.609762 0.181463 Cl\n0.467129 0.202862 0.111917 Cl\n0.859647 0.288634 0.004432 Cl\n0.730038 0.369850 0.391616 Cl\n0.532871 0.797138 0.888084 Cl\n0.121748 0.448106 0.283023 Cl\n",
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{
"id": "jvasp-52251",
"created_at": "2022-09-04T14:37:56.786990Z",
"updated_at": "2022-09-04T14:37:56.787008Z",
"structure_string": "Sr2 H4 Se4 O12\n1.0\n5.932424 -0.006559 -0.017507\n-2.053424 6.997195 0.111454\n-1.930955 -1.474874 7.295013\nSr H Se O\n2 4 4 12\ndirect\n0.331894 0.717259 0.551411 Sr\n0.668105 0.282742 0.448588 Sr\n0.066473 0.955269 0.303478 H\n0.247465 0.964713 0.056136 H\n0.752534 0.035288 0.943862 H\n0.933526 0.044732 0.696521 H\n0.076875 0.302323 0.138281 Se\n0.351167 0.237905 0.777002 Se\n0.648832 0.762096 0.222997 Se\n0.923124 0.697677 0.861718 Se\n0.971903 0.588885 0.678397 O\n0.548861 0.556782 0.305634 O\n0.776476 0.859080 0.783852 O\n0.430727 0.080710 0.647933 O\n0.569272 0.919291 0.352066 O\n0.237879 0.865593 0.950810 O\n0.451138 0.443218 0.694365 O\n0.028096 0.411116 0.321602 O\n0.016867 0.172973 0.664524 O\n0.983132 0.827028 0.335475 O\n0.223523 0.140920 0.216147 O\n0.762120 0.134409 0.049188 O\n",
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{
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"created_at": "2022-09-04T14:37:56.863455Z",
"updated_at": "2022-09-04T14:37:56.863471Z",
"structure_string": "C2 S4 N2 F10\n1.0\n4.780462 0.102294 -0.054660\n-0.092861 7.129852 -0.873470\n-0.000816 0.068553 7.747957\nC S N F\n2 4 2 10\ndirect\n0.627875 0.484337 0.219535 C\n0.372124 0.515661 0.780466 C\n0.110628 0.193191 0.771929 S\n0.889371 0.806808 0.228071 S\n0.473850 0.323886 0.293439 S\n0.526149 0.676113 0.706562 S\n0.746903 0.603461 0.145731 N\n0.253096 0.396538 0.854269 N\n0.048149 0.712872 0.383802 F\n0.969051 -0.003546 0.697964 F\n0.842639 0.235850 0.893392 F\n0.951850 0.287127 0.616198 F\n0.259918 0.087685 0.920157 F\n0.157360 0.764148 0.106608 F\n0.740081 0.912314 0.079843 F\n0.371566 0.136971 0.643484 F\n0.030948 0.003545 0.302036 F\n0.628433 0.863028 0.356517 F\n",
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{
"id": "jvasp-12580",
"created_at": "2022-09-04T14:37:57.315179Z",
"updated_at": "2022-09-04T14:37:57.315207Z",
"structure_string": "Cu2 H4 Se2 O10\n1.0\n5.129923 0.014427 0.015321\n-0.837848 5.538495 -0.098290\n-2.147598 -1.976973 6.905998\nCu H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.000000 Cu\n0.499999 0.500000 0.500000 Cu\n0.912184 0.478940 0.768864 H\n0.087814 0.521060 0.231136 H\n0.032484 0.675314 0.665343 H\n0.967515 0.324686 0.334657 H\n0.568694 0.868568 0.229000 Se\n0.431304 0.131433 0.771000 Se\n0.329345 0.346011 0.659885 O\n0.670654 0.653989 0.340116 O\n0.297468 0.840948 0.621140 O\n0.702531 0.159052 0.378860 O\n0.667735 0.815820 0.029900 O\n0.213611 0.802332 0.152893 O\n0.332264 0.184180 0.970100 O\n0.125843 0.381564 0.288581 O\n0.786387 0.197669 0.847107 O\n0.874155 0.618436 0.711419 O\n",
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{
"id": "jvasp-37423",
"created_at": "2022-09-04T14:37:57.078315Z",
"updated_at": "2022-09-04T14:37:57.078337Z",
"structure_string": "W2 S2 Cl8\n1.0\n5.965910 0.167321 -1.065265\n1.417494 7.046093 -0.079845\n0.356041 1.623137 7.470708\nW S Cl\n2 2 8\ndirect\n0.850875 0.757848 0.781865 W\n0.149124 0.242152 0.218137 W\n0.613999 0.035328 0.706454 S\n0.386001 -0.035328 0.293547 S\n0.179900 0.832737 0.896129 Cl\n-0.000805 0.738216 0.522054 Cl\n0.804348 0.654258 0.085509 Cl\n0.625197 0.555784 0.710794 Cl\n0.374802 0.444215 0.289208 Cl\n0.195652 0.345741 0.914492 Cl\n0.000804 0.261784 0.477946 Cl\n0.820099 0.167263 0.103872 Cl\n",
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{
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"created_at": "2022-09-04T14:37:57.624552Z",
"updated_at": "2022-09-04T14:37:57.624572Z",
"structure_string": "H14 S2 N4 O8\n1.0\n5.437647 -0.019383 1.517336\n1.885072 5.040786 1.622585\n0.042706 -0.038338 8.367961\nH S N O\n14 2 4 8\ndirect\n0.799069 0.802247 0.964950 H\n0.075751 0.219730 0.505210 H\n0.182518 0.870145 0.364340 H\n0.817483 0.129856 0.635661 H\n0.183270 0.760723 0.579749 H\n0.816731 0.239278 0.420252 H\n0.232494 0.400093 0.846271 H\n0.924249 0.780271 0.494790 H\n0.340205 0.068970 0.858136 H\n0.659796 0.931031 0.141865 H\n0.007976 0.249233 0.889863 H\n0.992024 0.750767 0.110137 H\n0.200931 0.197754 0.035051 H\n0.767507 0.599908 0.153730 H\n0.588038 0.631051 0.722154 S\n0.411963 0.368950 0.277847 S\n0.192158 0.226277 0.908204 N\n0.807843 0.773724 0.091797 N\n0.066280 0.867298 0.485033 N\n0.933720 0.132703 0.514967 N\n0.656086 0.813905 0.785019 O\n0.683248 0.660952 0.535481 O\n0.316752 0.339049 0.464520 O\n0.706679 0.352630 0.808582 O\n0.293322 0.647371 0.191418 O\n0.295422 0.703376 0.757786 O\n0.704578 0.296625 0.242214 O\n0.343914 0.186095 0.214981 O\n",
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{
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"updated_at": "2022-09-04T14:37:57.627798Z",
"structure_string": "Tl4 Ge2 S6\n1.0\n6.733409 0.002300 -0.011643\n-2.727040 -6.270253 0.086501\n-3.098460 1.256809 -7.792529\nTl Ge S\n4 2 6\ndirect\n0.260083 0.687986 0.886648 Tl\n0.739917 0.312013 0.113352 Tl\n0.884239 0.057985 0.672185 Tl\n0.115761 0.942015 0.327815 Tl\n0.429637 0.548959 0.313609 Ge\n0.570363 0.451041 0.686391 Ge\n0.516537 0.884042 0.266854 S\n0.483463 0.115957 0.733146 S\n0.763680 0.707370 0.913635 S\n0.235284 0.470689 0.496640 S\n0.764715 0.529310 0.503360 S\n0.236320 0.292630 0.086365 S\n",
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{
"id": "jvasp-29401",
"created_at": "2022-09-04T14:37:58.244342Z",
"updated_at": "2022-09-04T14:37:58.244359Z",
"structure_string": "Al2 H6 O6\n1.0\n4.949894 -0.014454 -0.751816\n-2.790081 3.976574 -1.541081\n0.127782 -0.208857 5.355357\nAl H O\n2 6 6\ndirect\n0.169234 0.335488 0.002736 Al\n0.830765 0.664511 0.997264 Al\n0.562252 0.876166 0.792359 H\n0.090849 0.665239 0.426147 H\n0.437747 0.123833 0.207640 H\n0.909150 0.334760 0.573852 H\n0.670830 0.792460 0.425732 H\n0.329169 0.207539 0.574267 H\n0.240064 0.120023 0.212209 O\n0.037613 0.503283 0.776359 O\n0.962386 0.496716 0.223641 O\n0.400389 0.239768 0.770723 O\n0.759935 0.879976 0.787791 O\n0.599610 0.760232 0.229277 O\n",
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{
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"created_at": "2022-09-04T14:37:58.307441Z",
"updated_at": "2022-09-04T14:37:58.307466Z",
"structure_string": "Tl2 Sb2 S4\n1.0\n-6.191077 -0.205568 0.267248\n-0.345549 -6.186168 -0.251516\n2.251324 3.019072 5.903122\nTl Sb S\n2 2 4\ndirect\n0.003203 0.012846 0.982064 Tl\n0.746295 0.238163 0.524045 Tl\n0.471972 0.512129 -0.009680 Sb\n0.277496 0.738905 0.515775 Sb\n0.095993 0.560369 0.068033 S\n0.653482 0.690658 0.438066 S\n0.524380 0.906109 0.998911 S\n0.225108 0.344927 0.507191 S\n",
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{
"id": "jvasp-29400",
"created_at": "2022-09-04T14:37:57.825598Z",
"updated_at": "2022-09-04T14:37:57.825617Z",
"structure_string": "Y4 Te10 O26\n1.0\n6.961686 -0.002690 0.369834\n2.225428 8.356790 0.130833\n-0.018483 -0.018918 10.560326\nY Te O\n4 10 26\ndirect\n0.998367 0.736390 0.238397 Y\n0.001634 0.263609 0.761603 Y\n0.554226 0.529141 0.179585 Y\n0.445775 0.470858 0.820415 Y\n0.726316 0.606794 0.520531 Te\n0.874978 0.653957 0.892827 Te\n0.566110 0.091185 0.695220 Te\n0.125024 0.346043 0.107173 Te\n0.709350 0.117282 0.029047 Te\n0.433892 0.908815 0.304779 Te\n0.843416 0.197231 0.367087 Te\n0.290652 0.882717 0.970953 Te\n0.273685 0.393206 0.479469 Te\n0.156585 0.802769 0.632912 Te\n0.686957 0.262264 0.710479 O\n0.661645 0.488185 0.385285 O\n0.933506 0.732185 0.718022 O\n0.878504 0.511666 0.107665 O\n0.059852 0.017373 0.684772 O\n0.058941 0.820693 0.034462 O\n0.941061 0.179307 0.965538 O\n0.668506 0.780517 0.223319 O\n0.538503 0.810225 0.486838 O\n0.533266 0.325164 0.002529 O\n0.338356 0.511815 0.614714 O\n0.466735 0.674836 0.997470 O\n0.121497 0.488334 0.892334 O\n0.331495 0.219483 0.776681 O\n0.238182 0.495009 0.186601 O\n0.655494 0.009251 0.875358 O\n0.066495 0.267815 0.281977 O\n0.761820 0.504990 0.813399 O\n0.940149 0.982626 0.315228 O\n0.328456 0.743028 0.770144 O\n0.955623 0.650792 0.437600 O\n0.044378 0.349208 0.562400 O\n0.313045 0.737736 0.289520 O\n0.461499 0.189774 0.513161 O\n0.671546 0.256972 0.229855 O\n0.344508 0.990749 0.124641 O\n",
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"O"
],
"chemical_system": "O-Te-Y",
"density": 5.533225742887115,
"density_atomic": 0.06509423199508636,
"volume": 614.4937696326059,
"volume_molar": 9.251419942176417,
"formula_full": "Y4 Te10 O26",
"formula_reduced": "Y2Te5O13",
"formula_anonymous": "A2B5C13",
"energy_above_hull": 2.5430592616666665,
"spacegroup": 2
}
]
}