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{
"id": "jvasp-116898",
"created_at": "2022-09-04T14:38:47.190258Z",
"updated_at": "2022-09-04T14:38:47.190273Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.066576 -0.000211 0.000328\n-2.533039 4.387975 -0.000227\n-0.000738 -0.000079 13.782051\nLi V O F\n3 6 3 15\ndirect\n0.337484 0.662925 0.870292 Li\n0.992108 0.995872 0.203628 Li\n0.670436 0.341231 0.536962 Li\n0.029673 0.026606 0.507600 V\n0.692073 0.365779 0.330252 V\n0.663606 0.303666 0.840932 V\n0.967568 0.992964 0.996916 V\n0.306727 0.669724 0.174263 V\n0.340369 0.641267 0.663586 V\n-0.001276 0.615846 0.252408 O\n0.283804 0.334617 0.585740 O\n0.717495 0.049548 0.919074 O\n0.025700 0.313888 0.092618 F\n0.335734 0.310214 0.922103 F\n0.351471 0.352105 0.252484 F\n0.981258 0.666039 0.919149 F\n0.619263 0.616214 0.761186 F\n0.717123 0.669722 0.427854 F\n0.368873 0.970878 0.756408 F\n0.663600 0.714061 0.094504 F\n0.667302 0.981882 0.585821 F\n0.641127 -0.002399 0.255438 F\n0.023144 0.692207 0.588775 F\n0.362431 0.064672 0.423059 F\n0.268663 0.964432 0.089734 F\n0.019389 0.378442 0.759269 F\n0.954871 0.307610 0.425945 F\n",
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{
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"structure_string": "Ba4 Y2 In2 Te10\n1.0\n10.427337 -0.091940 0.000000\n-9.385796 4.543637 0.000000\n-0.000000 -0.000000 14.251698\nBa Y In Te\n4 2 2 10\ndirect\n0.131264 0.868737 0.815910 Ba\n0.868736 0.131264 0.315910 Ba\n0.119400 0.880601 0.182881 Ba\n0.880601 0.119399 0.682881 Ba\n0.208986 0.791015 0.517575 Y\n0.791015 0.208986 0.017575 Y\n0.445489 0.554511 0.934663 In\n0.554511 0.445489 0.434663 In\n0.494931 0.505069 0.260175 Te\n0.505069 0.494931 0.760175 Te\n0.690211 0.309790 0.364750 Te\n0.309790 0.690211 0.864750 Te\n0.356125 0.643875 0.501479 Te\n0.292050 0.707951 0.160773 Te\n0.643875 0.356125 0.001479 Te\n0.049415 0.950586 0.554316 Te\n0.707950 0.292050 0.660773 Te\n0.950585 0.049415 0.054316 Te\n",
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{
"id": "jvasp-11440",
"created_at": "2022-09-04T14:37:19.470362Z",
"updated_at": "2022-09-04T14:37:19.470390Z",
"structure_string": "Ba2 Pr4 Zn2 S10\n1.0\n7.093634 0.000000 -3.547174\n-1.773766 6.868289 -3.547174\n-0.005708 -0.007370 8.855091\nBa Pr Zn S\n2 4 2 10\ndirect\n0.250000 0.250000 0.500000 Ba\n0.749999 0.750000 0.500000 Ba\n0.338682 0.161318 0.000000 Pr\n0.161317 0.661318 0.000000 Pr\n0.661317 0.838683 0.000000 Pr\n0.838682 0.338683 0.000000 Pr\n0.249999 0.750000 0.500000 Zn\n0.749999 0.250000 0.500000 Zn\n0.499999 0.500000 0.000000 S\n0.485026 0.985027 0.270102 S\n0.985026 0.785074 0.270102 S\n0.285073 0.485027 0.270102 S\n0.014973 0.214926 0.729898 S\n0.714925 0.514973 0.729899 S\n0.514973 0.014973 0.729899 S\n0.214926 0.714926 0.729899 S\n0.785073 0.285074 0.270102 S\n0.000000 0.000000 0.000000 S\n",
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{
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"created_at": "2022-09-04T14:37:30.828197Z",
"updated_at": "2022-09-04T14:37:30.828210Z",
"structure_string": "Ta4 Cr2 N2 O10\n1.0\n4.747074 0.007524 -0.003730\n0.007524 4.747074 0.003730\n-0.007517 0.007517 9.034697\nTa Cr N O\n4 2 2 10\ndirect\n0.992411 0.007587 0.339191 Ta\n0.000580 -0.000580 0.673985 Ta\n0.496842 0.503157 0.167115 Ta\n0.486503 0.513496 0.826609 Ta\n0.003348 0.996651 0.993483 Cr\n0.516567 0.483431 0.498931 Cr\n0.198538 0.801461 0.844195 N\n0.793804 0.206195 0.498395 N\n0.700457 0.695957 0.663284 O\n0.697401 0.696537 0.332533 O\n0.700292 0.694772 0.001050 O\n0.305226 0.299706 0.001050 O\n0.198472 0.801526 0.499450 O\n0.303461 0.302597 0.332533 O\n0.199414 0.800585 0.162459 O\n0.802321 0.197678 0.166297 O\n0.304042 0.299541 0.663284 O\n0.800301 0.199697 0.836162 O\n",
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{
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"created_at": "2022-09-04T14:37:13.797209Z",
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"structure_string": "Li1 V2 O1 F5\n1.0\n5.035143 -0.009012 -0.000825\n-2.434206 4.433112 -0.001531\n-2.476263 -1.472337 4.592067\nLi V O F\n1 2 1 5\ndirect\n0.701044 0.346073 0.082901 Li\n0.322815 0.678837 0.985401 V\n0.323163 0.150809 0.455293 V\n0.415336 0.009301 0.218742 O\n0.233147 0.297984 0.748107 F\n0.152979 0.397692 0.216275 F\n0.813111 0.532870 0.719631 F\n0.477890 0.939383 0.750469 F\n0.814346 0.757583 0.236335 F\n",
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{
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"created_at": "2022-09-04T14:38:52.489217Z",
"updated_at": "2022-09-04T14:38:52.489246Z",
"structure_string": "K4 Al2 O2 F10\n1.0\n5.961241 0.031391 0.000000\n-1.081109 5.862472 0.000000\n-0.000000 -0.000000 7.453448\nK Al O F\n4 2 2 10\ndirect\n0.033404 0.498057 0.250000 K\n0.501942 0.966596 0.750000 K\n0.966596 0.501942 0.750000 K\n0.498058 0.033404 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.559762 0.559762 0.250000 O\n0.440238 0.440238 0.750000 O\n0.763271 0.763271 -0.006441 F\n0.236728 0.236728 0.006441 F\n0.763271 0.763271 0.506441 F\n0.236728 0.236728 0.493559 F\n0.803122 0.196878 0.500000 F\n0.196878 0.803122 0.500000 F\n0.803122 0.196878 -0.000000 F\n-0.005104 -0.005104 0.250000 F\n0.196878 0.803122 -0.000000 F\n0.005104 0.005104 0.750000 F\n",
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{
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"created_at": "2022-09-04T14:38:53.284933Z",
"updated_at": "2022-09-04T14:38:53.284960Z",
"structure_string": "Sr4 Mn2 Ga2 O10\n1.0\n5.239030 0.003010 -1.626017\n-0.587793 5.201757 -1.639315\n-0.038508 -0.020102 9.006656\nSr Mn Ga O\n4 2 2 10\ndirect\n0.877582 0.403162 0.780750 Sr\n0.122420 0.596840 0.219250 Sr\n0.403167 0.877588 0.780750 Sr\n0.596835 0.122414 0.219250 Sr\n0.000001 -0.000000 -0.000000 Mn\n0.499999 0.500000 -0.000002 Mn\n0.183089 0.183130 0.500007 Ga\n0.816909 0.816871 0.499992 Ga\n0.620695 0.620660 0.287599 O\n0.379303 0.379340 0.712403 O\n0.171484 0.828545 0.500000 O\n0.828514 0.171456 0.500000 O\n0.243461 0.243463 0.986922 O\n0.250008 0.750012 0.000014 O\n0.756540 0.756536 0.013077 O\n0.833070 0.833036 0.712380 O\n0.749994 0.249990 0.999985 O\n0.166929 0.166965 0.287621 O\n",
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"created_at": "2022-09-04T14:38:49.496547Z",
"updated_at": "2022-09-04T14:38:49.496579Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n5.088421 0.005991 0.088686\n-2.510973 4.798487 -0.334264\n-0.010127 -0.093335 12.509778\nLi V O F\n3 6 3 15\ndirect\n0.598209 0.224064 0.107667 Li\n0.595524 0.200357 0.586774 Li\n0.291972 0.565583 0.922928 Li\n0.331665 0.640120 0.167957 V\n0.020617 0.022457 0.003154 V\n0.319120 0.659038 0.674698 V\n0.016070 0.005082 0.494187 V\n0.648117 0.322376 0.344035 V\n0.697069 0.353947 0.829499 V\n0.390153 0.189923 0.449362 O\n0.076391 0.538387 0.786753 O\n0.275497 0.335950 0.082767 O\n0.235243 0.799928 0.032635 F\n0.455536 0.545207 0.296824 F\n0.020837 0.337741 0.580169 F\n0.388395 0.012685 0.234373 F\n0.858837 0.107460 0.371237 F\n0.789950 0.233748 0.968557 F\n0.550559 0.447105 0.696174 F\n0.900216 0.460437 0.207420 F\n0.627839 0.996567 0.754030 F\n0.951537 0.647612 0.423089 F\n0.702906 0.686835 0.915801 F\n0.592373 0.820184 0.549029 F\n0.263064 0.171077 0.873372 F\n0.156238 0.906112 0.626544 F\n0.748497 0.876619 0.124857 F\n",
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{
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"created_at": "2022-09-04T14:38:53.051840Z",
"updated_at": "2022-09-04T14:38:53.051868Z",
"structure_string": "Ca4 Al2 Ag2 O10\n1.0\n5.045724 0.036456 -1.732622\n-0.687724 5.546235 -1.881843\n0.079745 -0.226097 8.541183\nCa Al Ag O\n4 2 2 10\ndirect\n0.127735 0.663832 0.235766 Ca\n0.403884 0.931224 0.764967 Ca\n0.903815 0.338518 0.764959 Ca\n0.627843 0.076702 0.235804 Ca\n0.282239 0.333321 0.500059 Al\n0.782211 0.671463 0.499977 Al\n0.505748 0.503369 0.000260 Ag\n0.005782 0.001676 0.000264 Ag\n0.208060 0.322426 0.031791 O\n0.311251 0.801034 0.970143 O\n0.794796 0.926395 0.686941 O\n0.111606 0.077613 0.312184 O\n0.614301 0.403494 0.499844 O\n0.611633 0.739039 0.311959 O\n0.114303 0.601081 0.499862 O\n0.708158 0.214215 0.031810 O\n0.295053 0.265576 0.687184 O\n0.811240 0.673903 0.970105 O\n",
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{
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"created_at": "2022-09-04T14:38:52.683667Z",
"updated_at": "2022-09-04T14:38:52.683685Z",
"structure_string": "Li3 V6 O3 F15\n1.0\n4.968608 -0.002472 -1.159946\n-0.194930 5.430150 -0.822464\n-0.019969 0.124452 11.293974\nLi V O F\n3 6 3 15\ndirect\n0.737425 0.352601 0.517939 Li\n0.932074 0.322454 0.812978 Li\n0.052201 0.475987 0.142722 Li\n-0.003115 0.993756 0.003649 V\n0.337772 0.342202 0.670951 V\n0.188357 0.167838 0.350510 V\n0.671480 0.665776 0.315237 V\n0.834114 0.837531 0.663779 V\n0.492165 0.503877 0.994637 V\n0.686397 0.584010 0.159299 O\n0.304083 0.420597 0.832463 O\n0.359818 0.252995 0.507210 O\n0.006657 0.866541 0.373684 F\n0.552778 0.048122 0.714378 F\n0.658057 0.800501 0.954500 F\n0.969554 0.111619 0.173330 F\n0.126662 0.633494 0.622009 F\n0.973357 0.155572 0.623442 F\n0.186900 0.690714 0.047109 F\n0.039740 0.947899 0.832814 F\n0.634813 0.714353 0.494477 F\n0.323419 0.215518 0.046332 F\n0.469031 0.968322 0.295894 F\n0.811850 0.310101 0.959766 F\n0.321382 0.466642 0.289637 F\n0.865246 0.367075 0.375605 F\n0.697585 0.526185 0.711542 F\n",
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{
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"created_at": "2022-09-04T14:38:18.649498Z",
"updated_at": "2022-09-04T14:38:18.649519Z",
"structure_string": "Rb4 Na4 Si8 O20\n1.0\n0.000000 4.910690 -0.001867\n13.708933 0.000000 0.000000\n0.000000 -0.134109 -7.706477\nRb Na Si O\n4 4 8 20\ndirect\n0.278308 0.802795 0.217104 Rb\n0.278308 0.697205 0.717104 Rb\n0.721692 0.302795 0.282896 Rb\n0.721692 0.197205 0.782896 Rb\n0.227620 0.092627 0.033032 Na\n0.227620 0.407373 0.533033 Na\n0.772380 0.907373 0.966968 Na\n0.772380 0.592627 0.466968 Na\n0.796466 0.868990 0.518705 Si\n0.301187 0.954016 0.714395 Si\n0.698813 0.454016 0.785606 Si\n0.203534 0.368990 0.981296 Si\n0.203534 0.131010 0.481296 Si\n0.796466 0.631010 0.018704 Si\n0.301187 0.545983 0.214395 Si\n0.698813 0.045984 0.285606 Si\n0.251936 0.071799 0.669927 O\n0.244292 0.931317 0.912978 O\n0.729305 0.756690 0.499334 O\n0.755708 0.431317 0.587023 O\n0.270695 0.256690 0.000667 O\n0.122084 0.611570 0.072072 O\n0.251936 0.428201 0.169927 O\n0.375419 0.429820 0.831432 O\n0.122084 0.888430 0.572072 O\n0.755708 0.068683 0.087023 O\n0.748064 0.928201 0.330073 O\n0.748064 0.571798 0.830073 O\n0.375420 0.070180 0.331431 O\n0.244292 0.568683 0.412977 O\n0.877916 0.111570 0.427929 O\n0.624580 0.570180 0.168569 O\n0.877916 0.388430 0.927929 O\n0.624580 0.929820 0.668569 O\n0.729305 0.743309 -0.000666 O\n0.270695 0.243310 0.500667 O\n",
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"created_at": "2022-09-04T14:38:11.554902Z",
"updated_at": "2022-09-04T14:38:11.554929Z",
"structure_string": "Ni2 H4 Se2 O10\n1.0\n5.059000 -0.039829 -1.610594\n-1.291343 4.891574 -1.610594\n-0.009740 -0.012543 7.555105\nNi H Se O\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.499999 0.000000 Ni\n0.632126 0.031198 0.199372 H\n0.468802 0.867873 0.300630 H\n0.367874 0.968801 0.800630 H\n0.531198 0.132126 0.699372 H\n0.913845 0.586155 0.750001 Se\n0.086155 0.413845 0.250000 Se\n0.195470 0.293653 0.432011 O\n0.809473 0.239540 0.652069 O\n0.739541 0.309473 0.152069 O\n0.190527 0.760459 0.347932 O\n0.375576 0.124424 0.750001 O\n0.624424 0.875575 0.250001 O\n0.793654 0.695469 0.932012 O\n0.804531 0.706346 0.567991 O\n0.206347 0.304530 0.067990 O\n0.260460 0.690527 0.847933 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-Ni-O-Se",
"density": 3.9144541273984186,
"density_atomic": 0.09658311865486338,
"volume": 186.36797248515458,
"volume_molar": 6.235189797007822,
"formula_full": "Ni2 H4 Se2 O10",
"formula_reduced": "NiH2SeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.4902170296296298,
"spacegroup": 15
}
]
}