{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" "Zn" ] } "short-name" { "source-value" "orthorhombic" } "basis-atom-coordinates" { "source-value" [ [ 0.1420000000 0.8410000000E-01 0.1083000000 ] [ 0.8580000000 0.9159000000 0.8917000000 ] [ 0.3580000000 0.9159000000 0.6083000000 ] [ 0.6420000000 0.8410000000E-01 0.3917000000 ] [ 0.6420000000 0.4159000000 0.8917000000 ] [ 0.3580000000 0.5841000000 0.1083000000 ] [ 0.8580000000 0.5841000000 0.3917000000 ] [ 0.1420000000 0.4159000000 0.6083000000 ] [ 0.4539000000 0.1115000000 0.8673000000 ] [ 0.5461000000 0.8885000000 0.1327000000 ] [ 0.4610000000E-01 0.8885000000 0.3673000000 ] [ 0.9539000000 0.1115000000 0.6327000000 ] [ 0.9539000000 0.3885000000 0.1327000000 ] [ 0.4610000000E-01 0.6115000000 0.8673000000 ] [ 0.5461000000 0.6115000000 0.6327000000 ] [ 0.4539000000 0.3885000000 0.3673000000 ] ] } "space-group" { "source-value" "Pbca" } "wyckoff-multiplicity-and-letter" { "source-value" [ "4c" "4c" ] } "wyckoff-coordinates" { "source-value" [ [ 0.142 0.0841 0.1083 ] [ 0.4539 0.1115 -0.1327 ] ] } "wyckoff-species" { "source-value" [ "Sb" "Zn" ] } "temperature" { "source-unit" "K" "source-value" 297 } "cauchy-stress" { "source-unit" "atm" "source-value" [ -1 -1 -1 0 0 0 ] } "a" { "source-unit" "angstrom" "source-value" 6.218 } "b" { "source-unit" "angstrom" "source-value" 7.741 } "c" { "source-unit" "angstrom" "source-value" 8.115 } }