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"structure_string": "Ba1 Na1 Ti1 Nb1 O6\n1.0\n4.908953 -0.000000 2.834186\n1.636318 4.628206 2.834186\n-0.000000 -0.000000 5.668371\nBa Na Ti Nb O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500001 Ba\n0.000000 0.000000 0.000000 Na\n0.750000 0.750001 0.750001 Ti\n0.250000 0.250000 0.250000 Nb\n0.997674 0.502326 0.502327 O\n0.502325 0.997675 0.997675 O\n0.997674 0.502326 0.997675 O\n0.502325 0.997675 0.502326 O\n0.502325 0.502326 0.997675 O\n0.997674 0.997675 0.502327 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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"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",
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"structure_string": "K2 Si2 P2 C2 O14\n1.0\n0.000000 4.877628 -0.405292\n5.963782 0.000000 0.000000\n0.000000 0.677289 -9.251108\nK Si P C O\n2 2 2 2 14\ndirect\n0.899059 0.702735 0.158422 K\n0.100941 0.202736 0.841578 K\n0.273745 0.228963 0.343150 Si\n0.726256 0.728963 0.656850 Si\n0.295107 0.729769 0.440719 P\n0.704893 0.229769 0.559281 P\n0.464488 0.230445 0.103134 C\n0.535513 0.730445 0.896866 C\n0.400892 0.730320 0.782401 O\n0.729609 0.430643 0.659635 O\n0.728900 0.028231 0.659279 O\n0.070026 0.730091 0.574356 O\n0.417609 0.229253 0.508436 O\n0.582392 0.729253 0.491564 O\n0.599108 0.230320 0.217599 O\n0.271100 0.528231 0.340721 O\n0.270391 0.930643 0.340365 O\n0.806505 0.730459 0.844346 O\n0.193496 0.230459 0.155654 O\n0.431263 0.731238 0.026701 O\n0.929975 0.230091 0.425644 O\n0.568737 0.231238 -0.026701 O\n",
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"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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"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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"created_at": "2022-09-04T14:38:05.645123Z",
"updated_at": "2022-09-04T14:38:05.645145Z",
"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",
"nsites": 22,
"nelements": 5,
"elements": [
"Na",
"V",
"Si",
"C",
"O"
],
"chemical_system": "C-Na-O-Si-V",
"density": 2.563867176734446,
"density_atomic": 0.07514255497247885,
"volume": 292.77684273654995,
"volume_molar": 8.014287991944943,
"formula_full": "Na2 V2 Si2 C2 O14",
"formula_reduced": "NaVSiCO7",
"formula_anonymous": "ABCDE7",
"energy_above_hull": 3.069495118181817,
"spacegroup": 4
}
]
}