{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.893042 0.25 ] [ 0 0.606958 0.75 ] [ 0 0.393042 0.25 ] [ 0.5 0.106958 0.75 ] [ 0.753395 0.529254 0.465611 ] [ 0.753395 0.470746 0.965611 ] [ 0.533489 0.685509 0.026148 ] [ 0.466511 0.685509 0.473852 ] [ 0.033489 0.814491 0.526148 ] [ 0.966511 0.814491 0.973852 ] [ 0.746605 0.029254 0.034389 ] [ 0.746605 0.970746 0.534389 ] [ 0.253395 0.029254 0.465611 ] [ 0.253395 0.970746 0.965611 ] [ 0.033489 0.185509 0.026148 ] [ 0.966511 0.185509 0.473852 ] [ 0.533489 0.314491 0.526148 ] [ 0.466511 0.314491 0.973852 ] [ 0.246605 0.529254 0.034389 ] [ 0.246605 0.470746 0.534389 ] [ 0.838344 0.59106 0.590144 ] [ 0.855999 0.503196 0.344756 ] [ 0.677564 0.588628 0.022093 ] [ 0.855999 0.496804 0.844756 ] [ 0.838344 0.40894 0.090144 ] [ 0.596739 0.766341 0.146708 ] [ 0.677564 0.411372 0.522093 ] [ 0.520482 0.736957 0.609126 ] [ 0.479518 0.736957 0.890874 ] [ 0.403261 0.766341 0.353292 ] [ 0.106095 0.893547 0.902914 ] [ 0.606095 0.606453 0.402914 ] [ 0.893905 0.893547 0.597086 ] [ 0.393905 0.606453 0.097086 ] [ 0.096739 0.733659 0.646708 ] [ 0.020482 0.763043 0.109126 ] [ 0.979518 0.763043 0.390874 ] [ 0.822436 0.088628 0.477907 ] [ 0.903261 0.733659 0.853292 ] [ 0.661656 0.09106 0.909856 ] [ 0.644001 0.003196 0.155244 ] [ 0.822436 0.911372 0.977907 ] [ 0.644001 0.996804 0.655244 ] [ 0.661656 0.90894 0.409856 ] [ 0.338344 0.09106 0.590144 ] [ 0.355999 0.003196 0.344756 ] [ 0.177564 0.088628 0.022093 ] [ 0.355999 0.996804 0.844756 ] [ 0.338344 0.90894 0.090144 ] [ 0.096739 0.266341 0.146708 ] [ 0.177564 0.911372 0.522093 ] [ 0.020482 0.236957 0.609126 ] [ 0.979518 0.236957 0.890874 ] [ 0.903261 0.266341 0.353292 ] [ 0.606095 0.393547 0.902914 ] [ 0.106095 0.106453 0.402914 ] [ 0.393905 0.393547 0.597086 ] [ 0.893905 0.106453 0.097086 ] [ 0.596739 0.233659 0.646708 ] [ 0.520482 0.263043 0.109126 ] [ 0.479518 0.263043 0.390874 ] [ 0.322436 0.588628 0.477907 ] [ 0.403261 0.233659 0.853292 ] [ 0.161656 0.59106 0.909856 ] [ 0.144001 0.503196 0.155244 ] [ 0.322436 0.411372 0.977907 ] [ 0.144001 0.496804 0.655244 ] [ 0.161656 0.40894 0.409856 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 8.2586639 "source-unit" "angstrom" } "b" { "source-value" 11.27226483 "source-unit" "angstrom" } "c" { "source-value" 9.59577502 "source-unit" "angstrom" } "beta" { "source-value" 93.76623098 "source-unit" "degree" } }