{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcam" } "basis-atom-coordinates" { "source-value" [ [ 0.527718 0.700741 0.583586 ] [ 0.472282 0.299259 0.083586 ] [ 0.972282 0.700741 0.416414 ] [ 0.027718 0.299259 0.916414 ] [ 0.059119 0.694511 0.75 ] [ 0.440881 0.694511 0.25 ] [ 0.972282 0.700741 0.083586 ] [ 0.472282 0.299259 0.416414 ] [ 0.940881 0.305489 0.25 ] [ 0.559119 0.305489 0.75 ] [ 0.027718 0.299259 0.583586 ] [ 0.527718 0.700741 0.916414 ] [ 0.327056 0.099061 0.675899 ] [ 0.172944 0.099061 0.175899 ] [ 0.25 0.897676 0.5 ] [ 0.672944 0.900938 0.324101 ] [ 0.672944 0.900938 0.175899 ] [ 0.172944 0.099061 0.324101 ] [ 0.827056 0.900938 0.824101 ] [ 0.827056 0.900938 0.675899 ] [ 0.327056 0.099061 0.824101 ] [ 0.75 0.102324 0 ] [ 0.25 0.897676 0 ] [ 0.75 0.102324 0.5 ] [ 0.973289 0.224161 0.415836 ] [ 0.944631 0.780082 0.25 ] [ 0.704566 0.503523 0.334015 ] [ 0.541126 0.974232 0.586705 ] [ 0.183913 0.943102 0.75 ] [ 0.683913 0.056898 0.75 ] [ 0.444631 0.219918 0.25 ] [ 0.555369 0.780082 0.75 ] [ 0.316087 0.943102 0.25 ] [ 0.816087 0.056898 0.25 ] [ 0.526711 0.224161 0.915836 ] [ 0.795434 0.503523 0.665985 ] [ 0.204566 0.496477 0.165985 ] [ 0.75 0.496262 0 ] [ 0.041126 0.025768 0.586705 ] [ 0.75 0.496262 0.5 ] [ 0.055369 0.219918 0.75 ] [ 0.473289 0.775839 0.415836 ] [ 0.041126 0.025768 0.913295 ] [ 0.295434 0.496477 0.665985 ] [ 0.704566 0.503523 0.165985 ] [ 0.25 0.503738 0 ] [ 0.795434 0.503523 0.834015 ] [ 0.541126 0.974232 0.913295 ] [ 0.473289 0.775839 0.084164 ] [ 0.958874 0.974232 0.086705 ] [ 0.958874 0.974232 0.413295 ] [ 0.973289 0.224161 0.084164 ] [ 0.458874 0.025768 0.086705 ] [ 0.295434 0.496477 0.834015 ] [ 0.458874 0.025768 0.413295 ] [ 0.204566 0.496477 0.334015 ] [ 0.526711 0.224161 0.584164 ] [ 0.25 0.503738 0.5 ] [ 0.026711 0.775839 0.915836 ] [ 0.026711 0.775839 0.584164 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.28139619 "source-unit" "angstrom" } "b" { "source-value" 12.70379456 "source-unit" "angstrom" } "c" { "source-value" 18.57408243 "source-unit" "angstrom" } }