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{
"id": "jvasp-115425",
"created_at": "2022-09-04T14:38:46.889249Z",
"updated_at": "2022-09-04T14:38:46.889277Z",
"structure_string": "As1 N3\n1.0\n2.979621 0.087897 -0.006796\n-1.152795 -3.152522 0.023585\n0.311957 -1.945998 -6.051653\nAs N\n1 3\ndirect\n0.229926 -0.045906 0.054711 As\n-0.049661 0.684674 0.677404 N\n0.872543 0.918993 0.538219 N\n0.562597 0.593112 0.180891 N\n",
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{
"id": "jvasp-113078",
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"updated_at": "2022-09-04T14:38:46.971989Z",
"structure_string": "Na3 Ho1 Ti2 Nb2 O12\n1.0\n5.405417 -0.006459 0.004409\n0.066785 5.555255 0.006430\n0.000833 -0.006279 7.733652\nNa Ho Ti Nb O\n3 1 2 2 12\ndirect\n0.496218 0.533167 0.748638 Na\n-0.003551 0.010779 0.751684 Na\n0.511741 0.458151 0.250355 Na\n0.989958 0.933311 0.250412 Ho\n0.490212 0.984883 0.006489 Ti\n0.006724 0.478631 0.495966 Ti\n0.493952 0.994211 0.509795 Nb\n0.005710 0.478641 0.989966 Nb\n0.717635 0.727049 0.444405 O\n0.805403 0.202254 0.053113 O\n0.713661 0.729204 0.054985 O\n0.808593 0.207056 0.447179 O\n0.299060 0.309436 0.539714 O\n0.919034 0.492818 0.745797 O\n0.081195 0.529489 0.252222 O\n0.398882 0.035346 0.247050 O\n0.193808 0.807833 0.523689 O\n0.568122 0.977352 0.753984 O\n0.198532 0.808589 0.977436 O\n0.305119 0.301785 0.957119 O\n",
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{
"id": "jvasp-112225",
"created_at": "2022-09-04T14:38:47.054411Z",
"updated_at": "2022-09-04T14:38:47.054436Z",
"structure_string": "Cd1 H20 C12 O4\n1.0\n3.934230 0.107820 0.108805\n0.864238 4.247128 0.327416\n0.182309 -0.054297 17.237840\nCd H C O\n1 20 12 4\ndirect\n0.142620 0.869914 0.859101 Cd\n0.000092 0.724713 0.533426 H\n0.025394 0.204228 0.607217 H\n0.492815 0.199148 0.015477 H\n0.631390 0.208198 0.189979 H\n0.209744 0.236287 0.155932 H\n0.393630 0.213372 0.326971 H\n0.964762 0.257341 0.295272 H\n0.183447 0.210605 0.466577 H\n0.750874 0.253904 0.437211 H\n0.894564 0.172901 0.059229 H\n0.590347 0.217923 0.583755 H\n0.654851 0.720211 0.110563 H\n0.247720 0.721756 0.071437 H\n0.430643 0.725475 0.251183 H\n0.006124 0.759729 0.217405 H\n0.212470 0.725371 0.392673 H\n0.781739 0.767713 0.361982 H\n0.790758 0.740352 0.670823 H\n0.371148 0.671980 0.664398 H\n0.564784 0.747904 0.508438 H\n0.792388 0.501298 0.961777 C\n0.666623 0.342181 0.034596 C\n0.485216 0.564635 0.095834 C\n0.394082 0.379658 0.169797 C\n0.243444 0.585935 0.236596 C\n0.157145 0.392236 0.309473 C\n0.772599 0.367277 0.594808 C\n0.943657 0.389085 0.451022 C\n0.814304 0.579347 0.521772 C\n0.648256 0.551201 0.666778 C\n0.710485 0.357073 0.743989 C\n0.020390 0.589973 0.378598 C\n0.063049 0.359518 0.925378 O\n0.530529 0.448100 0.803939 O\n0.959311 0.106429 0.745834 O\n0.637768 0.786469 0.938882 O\n",
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{
"id": "jvasp-113111",
"created_at": "2022-09-04T14:38:47.174164Z",
"updated_at": "2022-09-04T14:38:47.174181Z",
"structure_string": "Co3 Ni9 P4\n1.0\n4.112287 0.002236 1.418747\n2.053809 6.343930 0.700286\n-0.025540 -0.011436 6.701191\nCo Ni P\n3 9 4\ndirect\n0.325397 0.813281 0.034724 Co\n0.859642 0.966889 0.820724 Co\n0.649697 0.030508 0.179285 Co\n0.587764 0.390410 0.947377 Ni\n0.931688 0.610789 0.051902 Ni\n0.458015 0.949948 0.612551 Ni\n0.020567 0.051944 0.387832 Ni\n0.613774 0.398174 0.331505 Ni\n0.340482 0.603541 0.667804 Ni\n0.056940 0.332640 0.601437 Ni\n0.986468 0.668926 0.399709 Ni\n0.166985 0.183139 0.965913 Ni\n0.198526 0.333185 0.236928 P\n0.765954 0.666829 0.763747 P\n0.569354 0.237167 0.664772 P\n0.468759 0.762629 0.333795 P\n",
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"density_atomic": 0.09141825618726994,
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{
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"created_at": "2022-09-04T14:38:47.330261Z",
"updated_at": "2022-09-04T14:38:47.330282Z",
"structure_string": "Ba1 Al1 Cu1 Ag1 O5\n1.0\n3.713940 0.004879 1.176832\n0.045990 4.486662 0.203860\n-0.022343 0.011173 7.281608\nBa Al Cu Ag O\n1 1 1 1 5\ndirect\n0.986634 0.008418 0.990493 Ba\n0.971281 0.129138 0.461175 Al\n0.394772 0.512125 0.262120 Cu\n0.546237 0.527050 0.703282 Ag\n0.186990 0.440960 0.535686 O\n0.642938 0.012817 0.677600 O\n0.868877 0.394869 0.281994 O\n0.319525 0.950843 0.284502 O\n0.582744 0.523771 0.991062 O\n",
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"elements": [
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"density_atomic": 0.07410865553827073,
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"formula_full": "Ba1 Al1 Cu1 Ag1 O5",
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"formula_anonymous": "ABCDE5",
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{
"id": "jvasp-116872",
"created_at": "2022-09-04T14:38:47.384103Z",
"updated_at": "2022-09-04T14:38:47.384125Z",
"structure_string": "Li14 Ni2 O8 F4\n1.0\n5.161663 -0.026955 0.859308\n-3.056925 5.016728 0.912958\n-0.106765 0.420393 10.000787\nLi Ni O F\n14 2 8 4\ndirect\n0.130647 0.087074 0.206434 Li\n0.875392 0.883145 0.732614 Li\n0.979377 0.547482 0.285422 Li\n0.549158 0.044365 0.614960 Li\n0.486959 0.478970 0.925790 Li\n0.676848 0.701000 0.420002 Li\n0.709048 0.200840 0.085136 Li\n0.634840 0.147963 0.847423 Li\n0.212610 0.705122 0.982087 Li\n0.197865 0.192687 0.444365 Li\n0.596840 0.672763 0.141598 Li\n0.512574 0.017477 0.388543 Li\n0.112598 0.602053 0.752695 Li\n0.384826 0.381948 0.644536 Li\n0.064948 0.052170 0.925747 Ni\n0.021711 0.536074 0.512869 Ni\n0.965368 0.213574 0.614588 O\n0.660372 0.834856 0.933300 O\n0.633947 0.347979 0.466191 O\n0.058888 0.355986 0.925524 O\n0.232993 0.935323 0.799565 O\n0.351135 0.114512 0.023690 O\n0.103239 0.855932 0.386169 O\n0.390806 0.720503 0.559368 O\n0.702375 -0.062475 0.237781 F\n0.221467 0.397469 0.260914 F\n0.831531 0.520146 0.134862 F\n0.701637 0.515072 0.747837 F\n",
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{
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"created_at": "2022-09-04T14:38:47.476666Z",
"updated_at": "2022-09-04T14:38:47.476690Z",
"structure_string": "Fe10 O9 F11\n1.0\n4.651021 0.028210 0.000618\n0.132308 4.641246 0.003274\n-0.008672 0.004529 15.187239\nFe O F\n10 9 11\ndirect\n0.991581 0.011601 0.999476 Fe\n0.040750 0.978204 0.790154 Fe\n0.978150 0.065769 0.599684 Fe\n0.049960 0.999079 0.403206 Fe\n0.048834 0.981187 0.209262 Fe\n0.495971 0.514195 0.907170 Fe\n0.479820 0.491567 0.500707 Fe\n0.462912 0.478081 0.701705 Fe\n0.465347 0.488082 0.297556 Fe\n0.494406 0.518293 0.092034 Fe\n0.664799 0.332449 0.599893 O\n0.702680 0.304168 -0.000187 O\n0.311841 0.683666 0.197950 O\n0.311971 0.679144 0.404012 O\n0.320544 0.685345 0.798773 O\n0.289459 0.720262 0.998499 O\n0.205636 0.176990 0.300873 O\n0.199146 0.214874 0.500560 O\n0.189290 0.210088 0.699032 O\n0.199474 0.199654 0.897497 F\n0.199223 0.198574 0.101626 F\n0.269074 0.727063 0.602281 F\n0.711471 0.285424 0.802760 F\n0.711155 0.280977 0.396705 F\n0.712109 0.282266 0.199060 F\n0.811864 0.805520 0.895861 F\n0.785589 0.801832 0.500816 F\n0.784231 0.801540 0.698056 F\n0.811462 0.809179 0.103998 F\n0.801256 0.774943 0.300985 F\n",
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{
"id": "jvasp-112257",
"created_at": "2022-09-04T14:38:47.618807Z",
"updated_at": "2022-09-04T14:38:47.618828Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.559007 -0.043636 -0.292331\n-2.009738 4.217329 -0.790581\n0.245524 0.029155 7.481586\nZn H C O\n1 6 5 4\ndirect\n0.772871 0.679069 0.746637 Zn\n0.710134 0.217887 0.412106 H\n0.462270 0.801992 0.330409 H\n0.140277 0.223644 0.274130 H\n0.398051 0.444258 0.036702 H\n0.130092 0.889152 0.120848 H\n0.721499 0.542509 0.204524 H\n0.274667 0.034292 0.536711 C\n0.458617 0.034204 0.372616 C\n0.293535 0.110953 0.215365 C\n0.527547 0.339225 0.109501 C\n0.692125 0.212790 0.965775 C\n0.347630 0.288370 0.653470 O\n0.032671 0.769695 0.545559 O\n0.622027 0.915921 0.932497 O\n0.894049 0.406803 0.881859 O\n",
"nsites": 16,
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{
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"created_at": "2022-09-04T14:38:47.743198Z",
"updated_at": "2022-09-04T14:38:47.743221Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n4.648586 0.000716 1.589415\n0.324983 4.707778 1.616331\n0.030236 0.004018 7.504356\nLi Mn Co O\n6 2 2 10\ndirect\n0.299855 0.509069 0.893226 Li\n0.489009 0.502548 0.498492 Li\n0.916645 0.510182 0.687845 Li\n0.106025 0.483196 0.313354 Li\n0.692184 0.496040 0.106866 Li\n0.204894 0.999261 0.591519 Li\n-0.000476 0.000592 0.999781 Mn\n0.604393 0.001937 0.790884 Mn\n0.798162 -0.001257 0.403224 Co\n0.398853 -0.001195 0.202029 Co\n0.343760 0.776849 0.040871 O\n0.050980 0.218008 0.158504 O\n0.251055 0.229931 0.769191 O\n0.657779 0.223273 0.952987 O\n0.827722 0.230101 0.557350 O\n0.464667 0.224141 0.342776 O\n0.567143 0.771157 0.650988 O\n0.747452 0.781347 0.245257 O\n0.147713 0.771451 0.433493 O\n0.932198 0.773382 0.861358 O\n",
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],
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{
"id": "jvasp-117102",
"created_at": "2022-09-04T14:38:47.853991Z",
"updated_at": "2022-09-04T14:38:47.854007Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n5.259655 0.002085 1.770581\n1.163169 5.212412 1.866833\n0.010886 0.067493 7.378759\nLi V O F\n1 6 7 5\ndirect\n0.985661 0.483027 0.524672 Li\n0.644418 0.684592 0.849250 V\n0.399409 0.317040 0.698960 V\n0.632874 0.676148 0.323276 V\n-0.000865 0.021424 0.486101 V\n0.290352 0.318621 0.162190 V\n0.013120 0.970334 0.995453 V\n0.297068 0.678646 -0.002267 O\n0.753672 0.773928 0.036108 O\n0.937059 0.372231 0.325075 O\n0.651547 0.023103 0.669214 O\n0.605793 0.557030 0.633631 O\n0.234210 0.210612 0.966987 O\n0.357044 0.968472 0.336925 O\n0.383874 0.441274 0.381974 F\n0.056911 0.639940 0.675505 F\n0.095344 0.133367 0.688083 F\n0.909070 0.871829 0.304789 F\n0.693375 0.291453 0.016725 F\n",
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{
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"created_at": "2022-09-04T14:38:48.177924Z",
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"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.031273 0.004852 -0.013333\n-0.016587 7.102939 -1.064425\n0.009222 -1.703453 12.434205\nHf Cr Cu S\n4 4 4 16\ndirect\n0.004345 0.520053 0.751736 Hf\n0.498751 0.250149 0.249396 Hf\n0.497182 0.749575 0.249142 Hf\n0.502799 0.233363 0.750223 Hf\n0.997448 -0.001024 0.248907 Cr\n-0.000319 -0.001179 0.752175 Cr\n0.000708 0.501378 0.250675 Cr\n0.502260 0.753187 0.749874 Cr\n0.926572 0.508190 0.992674 Cu\n0.072295 0.986945 0.501034 Cu\n0.593845 0.481698 0.493226 Cu\n0.407984 0.020052 0.008496 Cu\n0.322223 0.932035 0.633119 S\n0.322247 0.057955 0.370346 S\n0.348907 0.448549 0.631987 S\n0.327998 0.561767 0.370881 S\n0.670825 0.045028 0.868443 S\n0.670709 0.938209 0.128695 S\n0.847983 0.187612 0.633441 S\n0.823354 0.699881 0.631574 S\n0.178003 0.823989 0.869148 S\n0.146854 0.190541 0.134269 S\n0.157213 0.296392 0.869064 S\n0.147459 0.695891 0.133907 S\n0.676935 0.441696 0.128421 S\n0.850502 0.311735 0.366455 S\n0.848069 0.802994 0.363671 S\n0.656829 0.563349 0.869036 S\n",
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],
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{
"id": "jvasp-113226",
"created_at": "2022-09-04T14:38:48.294703Z",
"updated_at": "2022-09-04T14:38:48.294735Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.867442 0.018344 0.150473\n1.838870 7.350657 0.069131\n-0.009702 -0.021248 8.196049\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.119677 0.324919 0.346412 Li\n0.391840 0.151069 0.875489 Li\n0.598380 0.839511 0.119761 Li\n0.887819 0.680277 0.642184 Li\n0.006501 0.500903 0.994262 Cr\n0.494854 0.002428 0.496650 Cr\n0.631392 0.240823 0.152670 P\n0.879208 0.251358 0.668288 P\n0.112660 0.746625 0.328884 P\n0.374429 0.766148 0.842751 P\n0.965726 0.012137 0.009974 H\n0.444207 0.513648 0.428223 H\n0.536409 0.498645 0.654454 H\n0.655219 0.143477 0.691710 O\n0.855348 0.350456 0.173579 O\n0.716721 0.451354 0.592483 O\n0.626739 0.657399 0.941471 O\n0.480616 0.811938 0.671303 O\n0.757238 0.053406 0.060199 O\n0.351639 0.842970 0.308612 O\n0.991241 0.700329 0.169917 O\n0.517925 0.192578 0.319720 O\n0.389829 0.340907 0.044721 O\n0.236962 0.549063 0.416437 O\n0.166142 0.642645 0.814584 O\n0.006710 0.296061 0.825979 O\n0.103242 0.175454 0.535206 O\n0.246780 0.941602 0.940185 O\n0.883430 0.839961 0.453786 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Li",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P",
"density": 2.9169871108214407,
"density_atomic": 0.09898249137899189,
"volume": 292.98110803215224,
"volume_molar": 6.084046457208231,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
"energy_above_hull": 3.0526969931034484,
"spacegroup": 1
}
]
}