{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.972129 ] [ 0 0 0.722129 ] [ 0.75 0.25 0.027871 ] [ 0 0.5 0.777871 ] [ 0.75 0.25 0.472129 ] [ 0 0.5 0.222129 ] [ 0.75 0.75 0.527871 ] [ 0 0 0.277871 ] [ 0.25 0.75 0.472129 ] [ 0.5 0 0.222129 ] [ 0.25 0.25 0.527871 ] [ 0.5 0.5 0.277871 ] [ 0.25 0.25 0.972129 ] [ 0.5 0.5 0.722129 ] [ 0.25 0.75 0.027871 ] [ 0.5 0 0.777871 ] [ 0.222244 0.547927 0.117476 ] [ 0.027756 0.297927 0.867476 ] [ 0.777756 0.547927 0.882524 ] [ 0.972244 0.797927 0.632524 ] [ 0.777756 0.452073 0.117476 ] [ 0.972244 0.702073 0.867476 ] [ 0.722244 0.952073 0.882524 ] [ 0.527756 0.702073 0.632524 ] [ 0.222244 0.047927 0.617476 ] [ 0.027756 0.797927 0.367476 ] [ 0.777756 0.047927 0.382524 ] [ 0.972244 0.297927 0.132524 ] [ 0.777756 0.952073 0.617476 ] [ 0.972244 0.202073 0.367476 ] [ 0.722244 0.452073 0.382524 ] [ 0.527756 0.202073 0.132524 ] [ 0.722244 0.547927 0.617476 ] [ 0.527756 0.297927 0.367476 ] [ 0.277756 0.547927 0.382524 ] [ 0.472244 0.797927 0.132524 ] [ 0.277756 0.452073 0.617476 ] [ 0.472244 0.702073 0.367476 ] [ 0.222244 0.952073 0.382524 ] [ 0.027756 0.702073 0.132524 ] [ 0.722244 0.047927 0.117476 ] [ 0.527756 0.797927 0.867476 ] [ 0.277756 0.047927 0.882524 ] [ 0.472244 0.297927 0.632524 ] [ 0.277756 0.952073 0.117476 ] [ 0.472244 0.202073 0.867476 ] [ 0.222244 0.452073 0.882524 ] [ 0.027756 0.202073 0.632524 ] [ 0.875 0.875 0.125 ] [ 0.125 0.875 0.875 ] [ 0.625 0.625 0.125 ] [ 0.875 0.125 0.875 ] [ 0.875 0.375 0.625 ] [ 0.125 0.375 0.375 ] [ 0.625 0.125 0.625 ] [ 0.875 0.625 0.375 ] [ 0.375 0.875 0.625 ] [ 0.625 0.875 0.375 ] [ 0.125 0.625 0.625 ] [ 0.375 0.125 0.375 ] [ 0.375 0.375 0.125 ] [ 0.625 0.375 0.875 ] [ 0.125 0.125 0.125 ] [ 0.375 0.625 0.875 ] [ 0.150499 0.84535 0.656504 ] [ 0.599501 0.59535 0.906504 ] [ 0.349501 0.65465 0.656504 ] [ 0.849501 0.34535 0.843496 ] [ 0.900499 0.90465 0.906504 ] [ 0.400499 0.59535 0.093496 ] [ 0.150499 0.65465 0.843496 ] [ 0.599501 0.40465 0.093496 ] [ 0.150499 0.34535 0.156504 ] [ 0.599501 0.09535 0.406504 ] [ 0.349501 0.15465 0.156504 ] [ 0.849501 0.84535 0.343496 ] [ 0.900499 0.40465 0.406504 ] [ 0.400499 0.09535 0.593496 ] [ 0.150499 0.15465 0.343496 ] [ 0.599501 0.90465 0.593496 ] [ 0.650499 0.84535 0.156504 ] [ 0.099501 0.59535 0.406504 ] [ 0.849501 0.65465 0.156504 ] [ 0.349501 0.34535 0.343496 ] [ 0.400499 0.90465 0.406504 ] [ 0.900499 0.59535 0.593496 ] [ 0.650499 0.65465 0.343496 ] [ 0.099501 0.40465 0.593496 ] [ 0.650499 0.34535 0.656504 ] [ 0.099501 0.09535 0.906504 ] [ 0.849501 0.15465 0.656504 ] [ 0.349501 0.84535 0.843496 ] [ 0.400499 0.40465 0.906504 ] [ 0.900499 0.09535 0.093496 ] [ 0.650499 0.15465 0.843496 ] [ 0.099501 0.90465 0.093496 ] [ 0 0.5 0 ] [ 0.75 0.75 0.75 ] [ 0 0 0.5 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0.5 0 0 ] [ 0.25 0.25 0.75 ] [ 0.93539 0.562357 0.937048 ] [ 0.917743 0.357717 0.777918 ] [ 0.06461 0.437643 0.937048 ] [ 0.06461 0.562357 0.062952 ] [ 0.417743 0.642283 0.722082 ] [ 0.93539 0.437643 0.062952 ] [ 0.22351 0.907032 0.648262 ] [ 0.52649 0.657032 0.898262 ] [ 0.641839 0.77395 0.097608 ] [ 0.608161 0.52395 0.847608 ] [ 0.858161 0.72605 0.097608 ] [ 0.082257 0.857717 0.722082 ] [ 0.891839 0.97605 0.847608 ] [ 0.667743 0.607717 0.972082 ] [ 0.77649 0.407032 0.851738 ] [ 0.47351 0.657032 0.101738 ] [ 0.27649 0.592968 0.648262 ] [ 0.97351 0.842968 0.898262 ] [ 0.082257 0.642283 0.777918 ] [ 0.858161 0.27395 0.902392 ] [ 0.667743 0.392283 0.027918 ] [ 0.891839 0.52395 0.652392 ] [ 0.141839 0.72605 0.902392 ] [ 0.108161 0.47605 0.652392 ] [ 0.22351 0.592968 0.851738 ] [ 0.52649 0.342968 0.101738 ] [ 0.81461 0.812357 0.687048 ] [ 0.332257 0.607717 0.027918 ] [ 0.68539 0.687643 0.687048 ] [ 0.68539 0.812357 0.812952 ] [ 0.832257 0.892283 0.972082 ] [ 0.81461 0.687643 0.812952 ] [ 0.93539 0.062357 0.437048 ] [ 0.917743 0.857717 0.277918 ] [ 0.06461 0.937643 0.437048 ] [ 0.06461 0.062357 0.562952 ] [ 0.417743 0.142283 0.222082 ] [ 0.93539 0.937643 0.562952 ] [ 0.22351 0.407032 0.148262 ] [ 0.52649 0.157032 0.398262 ] [ 0.641839 0.27395 0.597608 ] [ 0.608161 0.02395 0.347608 ] [ 0.858161 0.22605 0.597608 ] [ 0.082257 0.357717 0.222082 ] [ 0.891839 0.47605 0.347608 ] [ 0.667743 0.107717 0.472082 ] [ 0.77649 0.907032 0.351738 ] [ 0.47351 0.157032 0.601738 ] [ 0.27649 0.092968 0.148262 ] [ 0.97351 0.342968 0.398262 ] [ 0.082257 0.142283 0.277918 ] [ 0.858161 0.77395 0.402392 ] [ 0.667743 0.892283 0.527918 ] [ 0.891839 0.02395 0.152392 ] [ 0.141839 0.22605 0.402392 ] [ 0.108161 0.97605 0.152392 ] [ 0.22351 0.092968 0.351738 ] [ 0.52649 0.842968 0.601738 ] [ 0.81461 0.312357 0.187048 ] [ 0.332257 0.107717 0.527918 ] [ 0.68539 0.187643 0.187048 ] [ 0.68539 0.312357 0.312952 ] [ 0.832257 0.392283 0.472082 ] [ 0.81461 0.187643 0.312952 ] [ 0.43539 0.562357 0.437048 ] [ 0.417743 0.357717 0.277918 ] [ 0.56461 0.437643 0.437048 ] [ 0.56461 0.562357 0.562952 ] [ 0.917743 0.642283 0.222082 ] [ 0.43539 0.437643 0.562952 ] [ 0.72351 0.907032 0.148262 ] [ 0.02649 0.657032 0.398262 ] [ 0.141839 0.77395 0.597608 ] [ 0.108161 0.52395 0.347608 ] [ 0.358161 0.72605 0.597608 ] [ 0.582257 0.857717 0.222082 ] [ 0.391839 0.97605 0.347608 ] [ 0.167743 0.607717 0.472082 ] [ 0.27649 0.407032 0.351738 ] [ 0.97351 0.657032 0.601738 ] [ 0.77649 0.592968 0.148262 ] [ 0.47351 0.842968 0.398262 ] [ 0.582257 0.642283 0.277918 ] [ 0.358161 0.27395 0.402392 ] [ 0.167743 0.392283 0.527918 ] [ 0.391839 0.52395 0.152392 ] [ 0.641839 0.72605 0.402392 ] [ 0.608161 0.47605 0.152392 ] [ 0.72351 0.592968 0.351738 ] [ 0.02649 0.342968 0.601738 ] [ 0.31461 0.812357 0.187048 ] [ 0.832257 0.607717 0.527918 ] [ 0.18539 0.687643 0.187048 ] [ 0.18539 0.812357 0.312952 ] [ 0.332257 0.892283 0.472082 ] [ 0.31461 0.687643 0.312952 ] [ 0.43539 0.062357 0.937048 ] [ 0.417743 0.857717 0.777918 ] [ 0.56461 0.937643 0.937048 ] [ 0.56461 0.062357 0.062952 ] [ 0.917743 0.142283 0.722082 ] [ 0.43539 0.937643 0.062952 ] [ 0.72351 0.407032 0.648262 ] [ 0.02649 0.157032 0.898262 ] [ 0.141839 0.27395 0.097608 ] [ 0.108161 0.02395 0.847608 ] [ 0.358161 0.22605 0.097608 ] [ 0.582257 0.357717 0.722082 ] [ 0.391839 0.47605 0.847608 ] [ 0.167743 0.107717 0.972082 ] [ 0.27649 0.907032 0.851738 ] [ 0.97351 0.157032 0.101738 ] [ 0.77649 0.092968 0.648262 ] [ 0.47351 0.342968 0.898262 ] [ 0.582257 0.142283 0.777918 ] [ 0.358161 0.77395 0.902392 ] [ 0.167743 0.892283 0.027918 ] [ 0.391839 0.02395 0.652392 ] [ 0.641839 0.22605 0.902392 ] [ 0.608161 0.97605 0.652392 ] [ 0.72351 0.092968 0.851738 ] [ 0.02649 0.842968 0.101738 ] [ 0.31461 0.312357 0.687048 ] [ 0.832257 0.107717 0.027918 ] [ 0.18539 0.187643 0.687048 ] [ 0.18539 0.312357 0.812952 ] [ 0.332257 0.392283 0.972082 ] [ 0.31461 0.187643 0.812952 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "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" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" "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" 13.24804445 "source-unit" "angstrom" } "b" { "source-value" 13.87762951 "source-unit" "angstrom" } "c" { "source-value" 13.91311173 "source-unit" "angstrom" } }