{ "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 0.889731 0.25 ] [ 0 0 0.5 ] [ 0 0.110269 0.75 ] [ 0 0 0 ] [ 0.5 0.389731 0.25 ] [ 0.5 0.5 0.5 ] [ 0.5 0.610269 0.75 ] [ 0.5 0.5 0 ] [ 0.863701 0.689748 0.108094 ] [ 0.134925 0.76975 0.607542 ] [ 0.795478 0.869662 0.060999 ] [ 0.863701 0.310252 0.608094 ] [ 0.795478 0.130338 0.560999 ] [ 0.204522 0.869662 0.439001 ] [ 0.136299 0.310252 0.891906 ] [ 0.865075 0.23025 0.392458 ] [ 0.136299 0.689748 0.391906 ] [ 0.134925 0.23025 0.107542 ] [ 0.204522 0.130338 0.939001 ] [ 0.865075 0.76975 0.892458 ] [ 0.363701 0.189748 0.108094 ] [ 0.634925 0.26975 0.607542 ] [ 0.295478 0.369662 0.060999 ] [ 0.363701 0.810252 0.608094 ] [ 0.295478 0.630338 0.560999 ] [ 0.704522 0.369662 0.439001 ] [ 0.636299 0.810252 0.891906 ] [ 0.365075 0.73025 0.392458 ] [ 0.636299 0.189748 0.391906 ] [ 0.634925 0.73025 0.107542 ] [ 0.704522 0.630338 0.939001 ] [ 0.365075 0.26975 0.892458 ] [ 0.989427 0.693534 0.503124 ] [ 0 0.38468 0.75 ] [ 0.747087 0.834277 0.749166 ] [ 0.329232 0.031685 0.047721 ] [ 0.891337 0.985295 0.648607 ] [ 0.670768 0.031685 0.452279 ] [ 0.329317 0.120849 0.80266 ] [ 0 0.61532 0.25 ] [ 0.670683 0.120849 0.69734 ] [ 0.116607 0.9012 0.11106 ] [ 0.670768 0.968315 0.952279 ] [ 0.329317 0.879151 0.30266 ] [ 0 0.792011 0.75 ] [ 0.883393 0.9012 0.38894 ] [ 0.010573 0.693534 0.996876 ] [ 0.891337 0.014705 0.148607 ] [ 0.883393 0.0988 0.88894 ] [ 0.989427 0.306466 0.003124 ] [ 0.252913 0.834277 0.750834 ] [ 0.252913 0.165723 0.250834 ] [ 0.747087 0.165723 0.249166 ] [ 0.108663 0.985295 0.851393 ] [ 0.670683 0.879151 0.19734 ] [ 0.108663 0.014705 0.351393 ] [ 0.329232 0.968315 0.547721 ] [ 0.116607 0.0988 0.61106 ] [ 0.010573 0.306466 0.496876 ] [ 0 0.207989 0.25 ] [ 0.489427 0.193534 0.503124 ] [ 0.5 0.88468 0.75 ] [ 0.247087 0.334277 0.749166 ] [ 0.829232 0.531685 0.047721 ] [ 0.391337 0.485295 0.648607 ] [ 0.170768 0.531685 0.452279 ] [ 0.829317 0.620849 0.80266 ] [ 0.5 0.11532 0.25 ] [ 0.170683 0.620849 0.69734 ] [ 0.616607 0.4012 0.11106 ] [ 0.170768 0.468315 0.952279 ] [ 0.829317 0.379151 0.30266 ] [ 0.5 0.292011 0.75 ] [ 0.383393 0.4012 0.38894 ] [ 0.510573 0.193534 0.996876 ] [ 0.391337 0.514705 0.148607 ] [ 0.383393 0.5988 0.88894 ] [ 0.489427 0.806466 0.003124 ] [ 0.752913 0.334277 0.750834 ] [ 0.752913 0.665723 0.250834 ] [ 0.247087 0.665723 0.249166 ] [ 0.608663 0.485295 0.851393 ] [ 0.170683 0.379151 0.19734 ] [ 0.608663 0.514705 0.351393 ] [ 0.829232 0.468315 0.547721 ] [ 0.616607 0.5988 0.61106 ] [ 0.510573 0.806466 0.496876 ] [ 0.5 0.707989 0.25 ] [ 0.089683 0.107578 0.041577 ] [ 0.089683 0.892422 0.541577 ] [ 0.909484 0.188045 0.670348 ] [ 0.090516 0.188045 0.829652 ] [ 0.909484 0.811955 0.170348 ] [ 0.910317 0.107578 0.458423 ] [ 0.090516 0.811955 0.329652 ] [ 0.910317 0.892422 0.958423 ] [ 0.589683 0.607578 0.041577 ] [ 0.589683 0.392422 0.541577 ] [ 0.409484 0.688045 0.670348 ] [ 0.590516 0.688045 0.829652 ] [ 0.409484 0.311955 0.170348 ] [ 0.410317 0.607578 0.458423 ] [ 0.590516 0.311955 0.329652 ] [ 0.410317 0.392422 0.958423 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 12.8312623722 "source-unit" "angstrom" } "b" { "source-value" 14.8381270775 "source-unit" "angstrom" } "c" { "source-value" 12.7504394014 "source-unit" "angstrom" } "beta" { "source-value" 95.7352962064 "source-unit" "degree" } }