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{
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"structure_string": "La4 Ge6 O18\n1.0\n7.322635 0.004677 -2.612938\n0.074015 2.883433 8.389132\n-0.049899 -2.900796 8.447959\nLa Ge O\n4 6 18\ndirect\n0.799773 0.915181 0.868210 La\n0.200227 0.084818 0.131790 La\n0.816920 0.225345 0.190341 La\n0.183080 0.774654 0.809659 La\n0.485536 0.323079 0.337040 Ge\n0.072977 0.425958 0.426801 Ge\n0.514464 0.676920 0.662961 Ge\n0.513489 0.764190 0.238014 Ge\n0.486511 0.235809 0.761987 Ge\n0.927023 0.574041 0.573200 Ge\n0.681773 0.217778 0.400521 O\n0.970867 0.883556 0.422397 O\n0.029133 0.116443 0.577604 O\n0.463586 0.117005 0.649284 O\n0.536414 0.882994 0.350717 O\n0.011017 0.577541 0.120018 O\n0.988983 0.422458 0.879983 O\n0.318226 0.782221 0.599480 O\n0.322829 0.964005 0.989163 O\n0.481895 0.351584 0.870550 O\n0.327647 0.487356 0.466969 O\n0.672353 0.512643 0.533032 O\n0.715651 0.675480 0.822554 O\n0.677171 0.035994 0.010837 O\n0.992080 0.709297 0.290215 O\n0.007920 0.290702 0.709786 O\n0.518105 0.648415 0.129451 O\n0.284349 0.324519 0.177446 O\n",
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{
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"structure_string": "Li6 Fe2 B4 O12\n1.0\n5.012503 -0.018426 -0.006314\n0.051564 6.177110 -0.090936\n0.075489 2.037620 7.639572\nLi Fe B O\n6 2 4 12\ndirect\n0.172842 0.763642 0.890989 Li\n0.827663 0.531686 0.763569 Li\n0.325763 0.603191 0.574626 Li\n0.176035 0.469460 0.240771 Li\n0.677933 0.397978 0.429720 Li\n0.830843 0.237514 0.113349 Li\n0.348445 0.951423 0.232436 Fe\n0.655240 0.049726 0.771897 Fe\n0.336968 0.333140 0.927340 B\n0.169077 0.177941 0.586264 B\n0.834618 0.823213 0.418072 B\n0.666728 0.668017 0.076998 B\n0.215986 0.220892 0.085315 O\n0.787712 0.780270 0.919025 O\n0.114246 0.822473 0.412229 O\n0.699021 0.669467 0.537969 O\n0.396785 0.723983 0.102419 O\n0.205898 0.493504 0.811806 O\n0.606906 0.277169 0.901915 O\n0.797798 0.507651 0.192533 O\n0.304677 0.331691 0.466373 O\n0.889450 0.178686 0.592111 O\n0.296711 0.016400 0.717269 O\n0.706982 0.984741 0.287060 O\n",
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{
"id": "jvasp-48686",
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"updated_at": "2022-09-04T14:36:02.558664Z",
"structure_string": "Li4 Fe3 O2 F6\n1.0\n-5.034655 0.007208 0.012705\n0.949704 5.237709 -0.027736\n-0.111745 -1.747446 -5.551726\nLi Fe O F\n4 3 2 6\ndirect\n0.262627 0.972841 0.864224 Li\n0.758991 -0.002350 0.633848 Li\n0.241011 0.002350 0.366152 Li\n0.737375 0.027159 0.135777 Li\n0.499172 0.496436 0.784706 Fe\n0.500831 0.503564 0.215295 Fe\n0.000000 0.500000 0.000000 Fe\n0.641477 0.243626 0.933519 O\n0.358526 0.756375 0.066482 O\n0.132996 0.206678 0.684990 F\n0.875599 0.766002 0.820690 F\n0.597508 0.253251 0.435430 F\n0.402494 0.746749 0.564570 F\n0.124404 0.233998 0.179310 F\n0.867006 0.793322 0.315010 F\n",
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{
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"created_at": "2022-09-04T14:36:02.609312Z",
"updated_at": "2022-09-04T14:36:02.609326Z",
"structure_string": "Na2 Zn1 H4 Se2 O10\n1.0\n5.718319 -0.007489 -1.803163\n-2.683877 6.545901 -1.110686\n-0.083518 0.000340 5.584505\nNa Zn H Se O\n2 1 4 2 10\ndirect\n0.723696 0.247627 0.346428 Na\n0.276303 0.752372 0.653573 Na\n0.000000 0.000000 0.000000 Zn\n0.871276 0.607841 0.853496 H\n0.128723 0.392159 0.146505 H\n0.154422 0.701474 0.078377 H\n0.845577 0.298526 0.921624 H\n0.661036 0.758760 0.324090 Se\n0.338963 0.241240 0.675911 Se\n0.641580 0.371568 0.716348 O\n0.358419 0.628432 0.283653 O\n0.175180 0.389574 0.655124 O\n0.824819 0.610425 0.344877 O\n0.652523 0.862777 0.070823 O\n0.773256 0.954916 0.594958 O\n0.347476 0.137223 0.929177 O\n0.037084 0.727898 0.925720 O\n0.226743 0.045083 0.405042 O\n0.962915 0.272102 0.074280 O\n",
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{
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"created_at": "2022-09-04T14:36:02.717587Z",
"updated_at": "2022-09-04T14:36:02.717611Z",
"structure_string": "Tc8 As12\n1.0\n6.569324 0.000380 -1.369745\n-1.855281 6.417626 -0.656812\n0.012383 0.009724 8.076213\nTc As\n8 12\ndirect\n0.909334 0.123399 0.623921 Tc\n0.469478 0.135643 0.634356 Tc\n0.530521 0.864357 0.365644 Tc\n0.633089 0.570164 0.867791 Tc\n0.366910 0.429836 0.132209 Tc\n0.083881 0.573296 0.858216 Tc\n0.916118 0.426704 0.141784 Tc\n0.090666 0.876601 0.376080 Tc\n0.967631 0.806643 0.049974 As\n0.032368 0.193357 0.950026 As\n0.736478 0.593731 0.346469 As\n0.628081 0.846309 0.679928 As\n0.371918 0.153691 0.320072 As\n0.141209 0.874083 0.686157 As\n0.858790 0.125917 0.313843 As\n0.764688 0.434023 0.614865 As\n0.235312 0.565977 0.385135 As\n0.263522 0.406269 0.653531 As\n0.546880 0.210768 0.964699 As\n0.453119 0.789232 0.035301 As\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:36:02.762582Z",
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"structure_string": "Li1 V1 P4 H4 O14\n1.0\n5.304672 0.143520 -0.015167\n2.611446 6.508044 -0.347920\n1.192485 0.346923 7.517687\nLi V P H O\n1 1 4 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n0.000001 0.500000 0.000000 V\n0.332983 0.238609 0.314183 P\n0.372816 0.651168 0.226890 P\n0.627184 0.348831 0.773110 P\n0.667017 0.761390 0.685817 P\n0.055119 0.811481 0.446140 H\n0.673599 0.940778 0.338206 H\n0.326401 0.059221 0.661794 H\n0.944881 0.188518 0.553860 H\n0.823331 0.308095 0.911650 O\n0.653643 0.652083 0.156706 O\n0.579396 0.568012 0.683294 O\n0.759803 0.186173 0.619247 O\n0.382103 0.943811 0.753224 O\n0.617897 0.056188 0.246776 O\n0.216570 0.208813 0.501775 O\n0.420604 0.431987 0.316706 O\n0.346358 0.347916 0.843294 O\n0.176669 0.691904 0.088350 O\n0.783430 0.791186 0.498225 O\n0.133452 0.279855 0.179768 O\n0.240198 0.813825 0.380753 O\n0.866549 0.720144 0.820232 O\n",
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{
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"structure_string": "Tm8 Si8 O28\n1.0\n6.575453 -0.019649 -0.152593\n-0.258638 6.569166 -0.507235\n-0.048226 -0.011895 11.962471\nTm Si O\n8 8 28\ndirect\n0.454356 0.172243 0.885817 Tm\n0.820484 0.327173 0.111988 Tm\n0.179515 0.672828 0.888012 Tm\n0.871364 0.709185 0.634926 Tm\n0.545642 0.827758 0.114183 Tm\n0.616555 0.591574 0.356913 Tm\n0.383443 0.408427 0.643086 Tm\n0.128635 0.290816 0.365074 Tm\n0.639662 0.124732 0.377173 Si\n0.121545 0.779938 0.405412 Si\n0.878454 0.220063 0.594588 Si\n0.360336 0.875269 0.622827 Si\n0.988780 0.163540 0.826492 Si\n0.658885 0.647796 0.885784 Si\n0.341113 0.352205 0.114215 Si\n0.011218 0.836461 0.173507 Si\n0.274216 0.599464 0.375803 O\n0.725782 0.400537 0.624196 O\n0.912164 0.673244 0.449204 O\n0.087835 0.326757 0.550796 O\n0.098454 0.942441 0.305675 O\n0.901544 0.057560 0.694324 O\n0.502145 0.483156 0.813749 O\n0.885881 0.636077 0.215319 O\n0.497853 0.516845 0.186251 O\n0.502533 0.835350 0.917688 O\n0.497466 0.164652 0.082311 O\n0.856604 0.708768 0.816209 O\n0.143394 0.291234 0.183790 O\n0.728245 0.582727 0.008804 O\n0.271753 0.417274 0.991196 O\n0.569425 0.911808 0.306752 O\n0.799367 0.205903 0.908463 O\n0.430573 0.088193 0.693248 O\n0.542174 0.725516 0.580247 O\n0.787140 0.284604 0.311078 O\n0.212859 0.715397 0.688922 O\n0.781208 0.069184 0.487477 O\n0.218791 0.930817 0.512523 O\n0.151351 0.011752 0.876786 O\n0.848648 0.988249 0.123214 O\n0.114117 0.363924 0.784681 O\n0.457824 0.274485 0.419753 O\n0.200631 0.794098 0.091537 O\n",
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{
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"structure_string": "Li2 Ti2 V3 O10\n1.0\n4.987602 0.006061 0.009087\n0.985969 5.002195 0.020025\n1.765634 1.587034 7.338505\nLi Ti V O\n2 2 3 10\ndirect\n0.534251 0.772589 0.399918 Li\n0.465747 0.227408 0.600084 Li\n0.005914 0.873399 0.684834 Ti\n0.994085 0.126598 0.315167 Ti\n0.500000 -0.000000 0.000000 V\n0.959778 0.315055 0.896033 V\n0.040221 0.684942 0.103968 V\n0.226870 0.324438 0.060149 O\n0.725575 0.199755 0.778684 O\n0.818759 0.480255 0.313753 O\n0.181240 0.519743 0.686248 O\n0.768892 0.923981 0.514076 O\n0.773128 0.675559 0.939852 O\n0.231107 0.076016 0.485926 O\n0.215477 0.954089 0.866554 O\n0.274424 0.800243 0.221318 O\n0.784522 0.045908 0.133448 O\n",
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{
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"structure_string": "Au1 O2 F6\n1.0\n5.101059 -0.187166 -0.046476\n-1.263403 4.536767 -0.824139\n0.006878 0.202706 5.191991\nAu O F\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Au\n0.560729 0.617679 0.475298 O\n0.439273 0.382322 0.524701 O\n0.685388 0.029679 0.806613 F\n0.100851 0.813267 0.677969 F\n0.899150 0.186734 0.322030 F\n0.224911 0.382674 0.929053 F\n0.775090 0.617327 0.070945 F\n0.314613 0.970322 0.193386 F\n",
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"created_at": "2022-09-04T14:36:06.985644Z",
"updated_at": "2022-09-04T14:36:06.985672Z",
"structure_string": "Li5 Nb2 V3 O10\n1.0\n5.204124 0.052400 0.024980\n0.922365 5.063423 0.028174\n2.465735 2.139648 7.080207\nLi Nb V O\n5 2 3 10\ndirect\n0.517386 0.771480 0.411895 Li\n0.509762 0.593651 0.783163 Li\n0.000001 0.500000 0.500000 Li\n0.490239 0.406349 0.216837 Li\n0.482615 0.228520 0.588104 Li\n-0.001263 0.902019 0.684468 Nb\n0.001265 0.097981 0.315532 Nb\n0.004368 0.682169 0.099793 V\n0.500000 -0.000000 0.000000 V\n0.995633 0.317831 0.900207 V\n0.260317 0.352806 0.043808 O\n0.232888 0.960107 0.858363 O\n0.739684 0.647193 0.956191 O\n0.736986 0.842695 0.553039 O\n0.241720 0.752089 0.244894 O\n0.241577 0.555716 0.652948 O\n0.758424 0.444284 0.347052 O\n0.758282 0.247911 0.755105 O\n0.263015 0.157304 0.446961 O\n0.767113 0.039893 0.141637 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.770317104221912,
"density_atomic": 0.10772761289992756,
"volume": 185.65342219713705,
"volume_molar": 5.590155205234338,
"formula_full": "Li5 Nb2 V3 O10",
"formula_reduced": "Li5Nb2V3O10",
"formula_anonymous": "A2B3C5D10",
"energy_above_hull": 3.14515882,
"spacegroup": 2
}
]
}