{ "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" [ [ 0.262115 0.487356 0.491277 ] [ 0.978982 0.000827 0.9966 ] [ 0.979809 0.495642 0.99685 ] [ 0.265929 0.011873 0.490713 ] [ 0.092239 0.665324 0.331141 ] [ 0.460086 0.332435 0.673498 ] [ 0.783293 0.839314 0.176631 ] [ 0.465927 0.83756 0.677173 ] [ 0.192523 0.658434 0.823129 ] [ 0.777027 0.335224 0.177973 ] [ 0.178895 0.16359 0.823417 ] [ 0.059642 0.16194 0.326173 ] [ 0.742911 0.747429 0.484173 ] [ 0.535882 0.236836 0.974709 ] [ 0.406725 0.763663 0.027957 ] [ 0.816424 0.258305 0.525227 ] [ 0.288963 0.095209 0.152432 ] [ 0.579617 0.452143 0.352415 ] [ 0.68842 0.905211 0.846497 ] [ 0.687125 0.442491 0.847835 ] [ 0.954292 0.588254 0.652941 ] [ 0.954151 0.053287 0.650459 ] [ 0.576255 0.900276 0.351048 ] [ 0.286904 0.561254 0.155873 ] [ 0.705674 0.772191 0.049619 ] [ 0.70961 0.591686 0.689247 ] [ 0.66355 0.408892 0.927534 ] [ 0.678338 0.27929 0.058099 ] [ 0.67197 0.022802 0.925594 ] [ 0.235384 0.226678 0.952963 ] [ 0.315755 0.941561 0.333882 ] [ 0.061098 0.604595 0.204191 ] [ 0.516067 0.271477 0.546012 ] [ 0.612261 0.915396 0.435059 ] [ 0.611293 0.529853 0.435896 ] [ 0.322452 0.388039 0.333847 ] [ 0.052567 0.091204 0.195036 ] [ 0.966177 0.08385 0.569846 ] [ 0.805155 0.390902 0.307104 ] [ 0.269939 0.984101 0.072481 ] [ 0.455063 0.90312 0.801966 ] [ 0.250458 0.607248 0.07871 ] [ 0.535177 0.09444 0.187937 ] [ 0.71047 0.091405 0.6866 ] [ 0.942312 0.907513 0.815964 ] [ 0.041081 0.728874 0.454897 ] [ 0.799758 0.917317 0.305368 ] [ 0.943519 0.40937 0.820273 ] [ 0.594247 0.783019 0.564899 ] [ 0.969197 0.472392 0.573268 ] [ 0.190612 0.103384 0.693856 ] [ 0.940201 0.223737 0.44109 ] [ 0.457946 0.397353 0.801304 ] [ 0.541147 0.591046 0.186363 ] [ 0.191394 0.58386 0.696031 ] [ 0.270083 0.718066 0.943787 ] [ 0.682713 0.685212 0.868248 ] [ 0.000792 0.810627 0.63238 ] [ 0.25212 0.31998 0.132855 ] [ 0.547283 0.662644 0.325648 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.80596335 "source-unit" "angstrom" } "b" { "source-value" 7.62293934 "source-unit" "angstrom" } "c" { "source-value" 19.4094668 "source-unit" "angstrom" } "alpha" { "source-value" 101.30739304 "source-unit" "degree" } "beta" { "source-value" 90.31445517 "source-unit" "degree" } "gamma" { "source-value" 90.09387378 "source-unit" "degree" } }