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{
"id": "jvasp-107542",
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{
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"structure_string": "Ba1 Sr1 Zn1 W1 O6\n1.0\n4.965081 0.000000 2.866591\n1.655027 4.681123 2.866591\n0.000000 0.000000 5.733181\nBa Sr Zn W O\n1 1 1 1 6\ndirect\n0.750001 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 W\n0.760689 0.239311 0.239311 O\n0.760690 0.760689 0.239311 O\n0.239311 0.760689 0.239311 O\n0.239311 0.239311 0.760689 O\n0.760689 0.239311 0.760689 O\n0.239311 0.760689 0.760689 O\n",
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{
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"created_at": "2022-09-04T14:38:28.603858Z",
"updated_at": "2022-09-04T14:38:28.603872Z",
"structure_string": "Li2 Sn2 P2 C2 O14\n1.0\n0.000000 5.002027 0.043131\n6.497842 0.000000 0.000000\n0.000000 -0.771247 -8.616011\nLi Sn P C O\n2 2 2 2 14\ndirect\n0.843434 0.250000 0.896406 Li\n0.156566 0.750000 0.103594 Li\n0.783095 0.750000 0.677963 Sn\n0.216905 0.250000 0.322037 Sn\n0.742513 0.250000 0.584816 P\n0.257487 0.750000 0.415184 P\n0.618689 0.750000 0.949538 C\n0.381311 0.250000 0.050462 C\n0.536740 0.250000 0.182917 O\n0.179962 0.933752 0.305027 O\n0.179962 0.566248 0.305027 O\n0.886283 0.250000 0.437700 O\n0.562510 0.750000 0.465476 O\n0.437490 0.250000 0.534524 O\n0.463260 0.750000 0.817083 O\n0.820038 0.433752 0.694973 O\n0.820038 0.066248 0.694973 O\n0.534153 0.750000 0.079416 O\n0.465847 0.250000 0.920584 O\n0.882471 0.750000 0.927222 O\n0.113717 0.750000 0.562300 O\n0.117529 0.250000 0.072778 O\n",
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"structure_string": "K2 Nb2 P2 C2 O14\n1.0\n0.000000 5.026185 -0.418843\n6.456167 0.000000 0.000000\n0.000000 0.626951 -9.694182\nK Nb P C O\n2 2 2 2 14\ndirect\n0.903961 0.651655 0.157768 K\n0.096039 0.151655 0.842231 K\n0.266966 0.226104 0.329299 Nb\n0.733035 0.726104 0.670701 Nb\n0.325088 0.728766 0.433844 P\n0.674913 0.228766 0.566155 P\n0.477186 0.244404 0.072964 C\n0.522815 0.744404 0.927035 C\n0.383432 0.748255 0.821300 O\n0.719623 0.419362 0.658979 O\n0.725554 0.038872 0.656713 O\n0.127958 0.733226 0.569156 O\n0.383945 0.227525 0.536569 O\n0.616056 0.727525 0.463430 O\n0.616569 0.248255 0.178699 O\n0.274447 0.538872 0.343287 O\n0.280378 0.919363 0.341020 O\n0.788833 0.741764 0.880648 O\n0.211168 0.241764 0.119352 O\n0.427561 0.742219 0.051767 O\n0.872043 0.233226 0.430843 O\n0.572440 0.242219 -0.051767 O\n",
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{
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"structure_string": "Li2 Ge2 P2 C2 O14\n1.0\n0.000000 5.030571 -0.055922\n6.214715 0.000000 0.000000\n0.000000 -0.583514 -8.499137\nLi Ge P C O\n2 2 2 2 14\ndirect\n0.776090 0.466363 0.179960 Li\n0.223911 0.966363 0.820040 Li\n0.213885 0.252500 0.337633 Ge\n0.786116 0.752500 0.662367 Ge\n0.271439 0.757555 0.428555 P\n0.728562 0.257555 0.571445 P\n0.286101 0.249928 0.062911 C\n0.713900 0.749927 0.937089 C\n0.524024 0.767223 0.819815 O\n0.796710 0.452496 0.675538 O\n0.811544 0.061120 0.671620 O\n0.127776 0.764766 0.584451 O\n0.423367 0.250687 0.525788 O\n0.576633 0.750686 0.474213 O\n0.475976 0.267223 0.180185 O\n0.188456 0.561120 0.328381 O\n0.203290 0.952496 0.324462 O\n0.952014 0.757770 0.876111 O\n0.047987 0.257770 0.123889 O\n0.670925 0.721739 0.076154 O\n0.872224 0.264766 0.415550 O\n0.329076 0.221740 0.923847 O\n",
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{
"id": "jvasp-44576",
"created_at": "2022-09-04T14:38:13.287403Z",
"updated_at": "2022-09-04T14:38:13.287434Z",
"structure_string": "Na2 Cr2 As2 C2 O14\n1.0\n0.000000 5.286901 -0.240196\n6.404150 0.000000 0.000000\n0.000000 -0.011710 -8.766140\nNa Cr As C O\n2 2 2 2 14\ndirect\n0.840932 0.525623 0.176037 Na\n0.159067 0.025623 0.823964 Na\n0.231978 0.238258 0.328207 Cr\n0.768021 0.738258 0.671794 Cr\n0.294134 0.744296 0.433239 As\n0.705866 0.244296 0.566762 As\n0.372276 0.253605 0.065098 C\n0.627724 0.753605 0.934903 C\n0.482040 0.764710 0.814209 O\n0.774869 0.452659 0.683181 O\n0.787243 0.040266 0.679772 O\n0.112591 0.755367 0.599606 O\n0.390314 0.236160 0.525579 O\n0.609686 0.736160 0.474421 O\n0.517960 0.264710 0.185791 O\n0.212757 0.540266 0.320229 O\n0.225130 0.952659 0.316820 O\n0.869320 0.744911 0.887284 O\n0.130680 0.244911 0.112717 O\n0.548803 0.746293 0.069035 O\n0.887409 0.255367 0.400394 O\n0.451197 0.246293 0.930966 O\n",
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"created_at": "2022-09-04T14:38:05.645123Z",
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"structure_string": "Na2 V2 Si2 C2 O14\n1.0\n0.000000 5.385802 -0.202287\n6.401461 0.000000 0.000000\n0.000000 -0.174690 -8.485385\nNa V Si C O\n2 2 2 2 14\ndirect\n0.851357 0.518100 0.164283 Na\n0.148642 0.018100 0.835718 Na\n0.228023 0.234099 0.337711 V\n0.771976 0.734099 0.662289 V\n0.276453 0.738682 0.433795 Si\n0.723547 0.238682 0.566206 Si\n0.380975 0.258216 0.063095 C\n0.619024 0.758216 0.936906 C\n0.475651 0.769874 0.813742 O\n0.768518 0.454548 0.666737 O\n0.786409 0.038039 0.672142 O\n0.086450 0.749323 0.588179 O\n0.435662 0.244302 0.501805 O\n0.564338 0.744302 0.498196 O\n0.524348 0.269874 0.186259 O\n0.213590 0.538039 0.327859 O\n0.231482 0.954548 0.333264 O\n0.857366 0.739076 0.888298 O\n0.142634 0.239076 0.111703 O\n0.554117 0.757889 0.076907 O\n0.913550 0.249323 0.411822 O\n0.445882 0.257889 0.923094 O\n",
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"structure_string": "K2 Sn2 P2 C2 O14\n1.0\n0.000000 5.031248 -0.450114\n6.529754 0.000000 0.000000\n0.000000 0.576698 -9.586142\nK Sn P C O\n2 2 2 2 14\ndirect\n0.914792 0.649640 0.147400 K\n0.085209 0.149641 0.852600 K\n0.268707 0.229500 0.342992 Sn\n0.731294 0.729500 0.657007 Sn\n0.306238 0.732123 0.431608 P\n0.693763 0.232123 0.568392 P\n0.464857 0.241024 0.083212 C\n0.535143 0.741023 0.916788 C\n0.389737 0.743136 0.811071 O\n0.744700 0.416320 0.660524 O\n0.746832 0.045446 0.657721 O\n0.127363 0.734646 0.576174 O\n0.398664 0.230228 0.538270 O\n0.601336 0.730228 0.461729 O\n0.610263 0.243137 0.188928 O\n0.253169 0.545445 0.342278 O\n0.255301 0.916319 0.339476 O\n0.798976 0.739424 0.870105 O\n0.201025 0.239424 0.129894 O\n0.438114 0.740660 0.043087 O\n0.872638 0.234647 0.423825 O\n0.561886 0.240660 -0.043088 O\n",
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"structure_string": "Na2 Cr2 C2 S2 O14\n1.0\n6.279620 -0.000000 0.000000\n0.000000 4.803628 -0.058555\n-0.000000 -0.455336 9.038945\nNa Cr C S O\n2 2 2 2 14\ndirect\n0.608119 0.973030 0.888606 Na\n0.108119 0.026969 0.111394 Na\n0.242195 0.259909 0.664656 Cr\n0.742195 0.740090 0.335344 Cr\n0.234763 0.443043 0.917469 C\n0.734763 0.556956 0.082531 C\n0.743777 0.292797 0.578649 S\n0.243777 0.707203 0.421351 S\n0.748077 0.408386 0.199633 O\n0.427856 0.762872 0.325130 O\n0.056652 0.772037 0.328314 O\n0.745716 0.121213 0.438936 O\n0.238597 0.408291 0.458180 O\n0.738597 0.591709 0.541820 O\n0.248077 0.591614 0.800367 O\n0.556652 0.227962 0.671686 O\n0.927856 0.237128 0.674870 O\n0.745299 0.830508 0.122771 O\n0.245299 0.169492 0.877229 O\n0.711099 0.464635 0.952088 O\n0.245716 0.878787 0.561064 O\n0.211099 0.535364 0.047912 O\n",
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"structure_string": "Na2 V2 P2 C2 O14\n1.0\n0.000000 5.171873 -0.271637\n6.234166 0.000000 0.000000\n0.000000 0.062932 -8.865331\nNa V P C O\n2 2 2 2 14\ndirect\n0.820169 0.547414 0.214213 Na\n0.179830 0.047413 0.785787 Na\n0.233571 0.226668 0.329972 V\n0.766428 0.726669 0.670028 V\n0.297277 0.734860 0.439547 P\n0.702722 0.234859 0.560454 P\n0.365686 0.258866 0.067465 C\n0.634313 0.758867 0.932535 C\n0.476243 0.764049 0.819299 O\n0.759010 0.436546 0.660130 O\n0.774040 0.043424 0.658336 O\n0.125703 0.749215 0.585950 O\n0.414273 0.233244 0.527639 O\n0.585726 0.733244 0.472361 O\n0.523756 0.264048 0.180701 O\n0.225959 0.543424 0.341665 O\n0.240989 0.936546 0.339870 O\n0.880104 0.752932 0.874010 O\n0.119895 0.252931 0.125991 O\n0.569228 0.754938 0.067862 O\n0.874296 0.249215 0.414050 O\n0.430771 0.254938 0.932139 O\n",
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"created_at": "2022-09-04T14:38:01.169381Z",
"updated_at": "2022-09-04T14:38:01.169399Z",
"structure_string": "Li2 Si2 P2 C2 O14\n1.0\n0.000000 4.949509 -0.048855\n6.007036 0.000000 0.000000\n0.000000 -0.609168 -8.426658\nLi Si P C O\n2 2 2 2 14\ndirect\n0.777067 0.469727 0.181778 Li\n0.222933 0.969727 0.818222 Li\n0.215204 0.252823 0.336607 Si\n0.784795 0.752823 0.663393 Si\n0.267912 0.757555 0.432121 P\n0.732088 0.257555 0.567878 P\n0.290241 0.248624 0.071358 C\n0.709759 0.748624 0.928642 C\n0.523558 0.764293 0.806866 O\n0.790662 0.460664 0.672182 O\n0.801334 0.053865 0.671587 O\n0.099481 0.761600 0.579594 O\n0.428062 0.253850 0.509498 O\n0.571938 0.753850 0.490502 O\n0.476442 0.264292 0.193133 O\n0.198666 0.553865 0.328413 O\n0.209338 0.960664 0.327818 O\n0.949977 0.754707 0.865638 O\n0.050023 0.254707 0.134361 O\n0.664981 0.724445 0.068852 O\n0.900519 0.261600 0.420406 O\n0.335019 0.224445 0.931147 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Li",
"Si",
"P",
"C",
"O"
],
"chemical_system": "C-Li-O-P-Si",
"density": 2.516869196930665,
"density_atomic": 0.08774758575186285,
"volume": 250.71914869786542,
"volume_molar": 6.863027294026893,
"formula_full": "Li2 Si2 P2 C2 O14",
"formula_reduced": "LiSiPCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 3.072069872727272,
"spacegroup": 4
}
]
}