{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.990935 0.169316 0.249146 ] [ 0.872843 0.374997 0.375617 ] [ 0.747171 0.250658 0.999813 ] [ 0.742736 0.919097 0.999755 ] [ 0.994614 0.170929 0.750244 ] [ 0.75179 0.578916 0.500284 ] [ 0.875917 0.376043 0.875308 ] [ 0.743033 0.252979 0.50025 ] [ 0.746395 0.92168 0.500417 ] [ 0.626842 0.126072 0.125148 ] [ 0.760714 0.581831 0.0001 ] [ 0.510391 0.333397 0.250134 ] [ 0.625845 0.12611 0.625162 ] [ 0.502151 0.999193 0.250383 ] [ 0.485306 0.66676 0.249672 ] [ 0.51291 0.331945 0.749702 ] [ 0.374659 0.873735 0.374762 ] [ 0.49936 0.999495 0.749595 ] [ 0.250016 0.748162 0.00067 ] [ 0.492414 0.668034 0.749543 ] [ 0.243269 0.420981 0.000906 ] [ 0.377603 0.874524 0.874261 ] [ 0.253288 0.078397 0.499337 ] [ 0.258062 0.746636 0.499818 ] [ 0.127826 0.62436 0.1249 ] [ 0.248098 0.42202 0.499893 ] [ 0.008592 0.830775 0.250191 ] [ 0.255431 0.080093 0.000616 ] [ 0.127659 0.62471 0.624159 ] [ 0.002622 0.499833 0.24925 ] [ 0.005065 0.830211 0.751189 ] [ 0.994237 0.500852 0.750722 ] [ 0.873098 0.710833 0.37391 ] [ 0.37835 0.53904 0.876775 ] [ 0.128368 0.289271 0.626549 ] [ 0.876294 0.047175 0.374957 ] [ 0.87872 0.7118 0.875157 ] [ 0.870976 0.046846 0.874148 ] [ 0.622334 0.797358 0.124446 ] [ 0.629756 0.462014 0.125639 ] [ 0.622122 0.796925 0.624075 ] [ 0.628729 0.46158 0.624976 ] [ 0.372428 0.538155 0.374549 ] [ 0.37662 0.202874 0.375531 ] [ 0.371443 0.20263 0.874707 ] [ 0.121426 0.953037 0.124366 ] [ 0.130749 0.288485 0.125763 ] [ 0.122461 0.952444 0.624654 ] [ 0.964456 0.101907 0.0689 ] [ 0.934613 0.78745 0.068691 ] [ 0.92107 0.424776 0.068715 ] [ 0.964644 0.103326 0.568806 ] [ 0.815637 0.961326 0.181426 ] [ 0.829076 0.321338 0.182548 ] [ 0.934736 0.787495 0.568533 ] [ 0.919581 0.428593 0.567634 ] [ 0.781218 0.643734 0.180279 ] [ 0.713052 0.859845 0.318304 ] [ 0.816493 0.959706 0.681409 ] [ 0.825633 0.321576 0.68376 ] [ 0.674218 0.533399 0.318659 ] [ 0.684149 0.174922 0.317641 ] [ 0.782646 0.64203 0.679599 ] [ 0.711971 0.860537 0.818658 ] [ 0.465318 0.610294 0.068939 ] [ 0.570173 0.713416 0.431216 ] [ 0.566255 0.075501 0.432321 ] [ 0.681004 0.537155 0.818892 ] [ 0.682644 0.17481 0.817677 ] [ 0.433231 0.925153 0.06746 ] [ 0.421027 0.286991 0.06956 ] [ 0.537105 0.389067 0.430809 ] [ 0.462138 0.610731 0.568761 ] [ 0.575763 0.717279 0.931321 ] [ 0.564285 0.075192 0.932167 ] [ 0.315918 0.826776 0.182231 ] [ 0.328895 0.465425 0.181113 ] [ 0.433449 0.924856 0.567446 ] [ 0.430437 0.287041 0.568776 ] [ 0.536847 0.390317 0.931907 ] [ 0.283046 0.143495 0.180693 ] [ 0.217217 0.357623 0.32012 ] [ 0.315211 0.825127 0.681978 ] [ 0.32559 0.467253 0.681348 ] [ 0.174638 0.678265 0.316066 ] [ 0.182936 0.039531 0.318173 ] [ 0.287718 0.140227 0.681605 ] [ 0.215935 0.353343 0.818821 ] [ 0.080819 0.571658 0.432171 ] [ 0.064653 0.212163 0.431082 ] [ 0.169598 0.678592 0.817623 ] [ 0.183647 0.037323 0.818733 ] [ 0.035933 0.89695 0.431142 ] [ 0.07565 0.571451 0.933842 ] [ 0.065319 0.209743 0.931447 ] [ 0.032738 0.892074 0.929845 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Ti" "Ti" "Ti" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.05906385 "source-unit" "angstrom" } "b" { "source-value" 8.7207681 "source-unit" "angstrom" } "c" { "source-value" 19.54091525 "source-unit" "angstrom" } "alpha" { "source-value" 98.4498421 "source-unit" "degree" } "beta" { "source-value" 95.00606047 "source-unit" "degree" } "gamma" { "source-value" 90.09194389 "source-unit" "degree" } }