{ "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" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" ] } "short-name" { "source-value" "orthorhombic" } "basis-atom-coordinates" { "source-value" [ [ 0.1360000000 0.7200000000E-01 0.1080000000 ] [ 0.8640000000 0.9280000000 0.8920000000 ] [ 0.3640000000 0.9280000000 0.6080000000 ] [ 0.6360000000 0.7200000000E-01 0.3920000000 ] [ 0.6360000000 0.4280000000 0.8920000000 ] [ 0.3640000000 0.5720000000 0.1080000000 ] [ 0.8640000000 0.5720000000 0.3920000000 ] [ 0.1360000000 0.4280000000 0.6080000000 ] [ 0.4560000000 0.1190000000 0.8720000000 ] [ 0.5440000000 0.8810000000 0.1280000000 ] [ 0.4400000000E-01 0.8810000000 0.3720000000 ] [ 0.9560000000 0.1190000000 0.6280000000 ] [ 0.9560000000 0.3810000000 0.1280000000 ] [ 0.4400000000E-01 0.6190000000 0.8720000000 ] [ 0.5440000000 0.6190000000 0.6280000000 ] [ 0.4560000000 0.3810000000 0.3720000000 ] ] } "space-group" { "source-value" "Pbca" } "wyckoff-multiplicity-and-letter" { "source-value" [ "4c" "4c" ] } "wyckoff-coordinates" { "source-value" [ [ 0.136 0.072 0.108 ] [ 0.456 0.119 -0.128 ] ] } "wyckoff-species" { "source-value" [ "Sb" "Cd" ] } "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" 6.471 } "b" { "source-unit" "angstrom" "source-value" 8.253 } "c" { "source-unit" "angstrom" "source-value" 8.526 } }