{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pa3" } "basis-atom-coordinates" { "source-value" [ [ 0.036124 0.995502 0.254507 ] [ 0.254507 0.036124 0.995502 ] [ 0.995502 0.254507 0.036124 ] [ 0.504498 0.745493 0.536124 ] [ 0.754507 0.463876 0.004498 ] [ 0.004498 0.754507 0.463876 ] [ 0.245493 0.963876 0.495502 ] [ 0.745493 0.536124 0.504498 ] [ 0.495502 0.245493 0.963876 ] [ 0.536124 0.504498 0.745493 ] [ 0.963876 0.495502 0.245493 ] [ 0.463876 0.004498 0.754507 ] [ 0.963876 0.004498 0.745493 ] [ 0.745493 0.963876 0.004498 ] [ 0.004498 0.745493 0.963876 ] [ 0.495502 0.254507 0.463876 ] [ 0.245493 0.536124 0.995502 ] [ 0.995502 0.245493 0.536124 ] [ 0.754507 0.036124 0.504498 ] [ 0.254507 0.463876 0.495502 ] [ 0.504498 0.754507 0.036124 ] [ 0.463876 0.495502 0.254507 ] [ 0.036124 0.504498 0.754507 ] [ 0.536124 0.995502 0.245493 ] [ 0.223494 0.223494 0.223494 ] [ 0.276506 0.776506 0.723494 ] [ 0.723494 0.276506 0.776506 ] [ 0.776506 0.723494 0.276506 ] [ 0.776506 0.776506 0.776506 ] [ 0.723494 0.223494 0.276506 ] [ 0.276506 0.723494 0.223494 ] [ 0.223494 0.276506 0.723494 ] [ 0.109331 0.109331 0.109331 ] [ 0.390669 0.890669 0.609331 ] [ 0.609331 0.390669 0.890669 ] [ 0.890669 0.609331 0.390669 ] [ 0.890669 0.890669 0.890669 ] [ 0.609331 0.109331 0.390669 ] [ 0.390669 0.609331 0.109331 ] [ 0.109331 0.390669 0.609331 ] [ 0.449785 0.449785 0.449785 ] [ 0.050215 0.550215 0.949785 ] [ 0.949785 0.050215 0.550215 ] [ 0.550215 0.949785 0.050215 ] [ 0.550215 0.550215 0.550215 ] [ 0.949785 0.449785 0.050215 ] [ 0.050215 0.949785 0.449785 ] [ 0.449785 0.050215 0.949785 ] [ 0.183889 0.434269 0.269086 ] [ 0.269086 0.183889 0.434269 ] [ 0.434269 0.269086 0.183889 ] [ 0.065731 0.730914 0.683889 ] [ 0.769086 0.316111 0.565731 ] [ 0.565731 0.769086 0.316111 ] [ 0.230914 0.816111 0.934269 ] [ 0.730914 0.683889 0.065731 ] [ 0.934269 0.230914 0.816111 ] [ 0.683889 0.065731 0.730914 ] [ 0.816111 0.934269 0.230914 ] [ 0.316111 0.565731 0.769086 ] [ 0.816111 0.565731 0.730914 ] [ 0.730914 0.816111 0.565731 ] [ 0.565731 0.730914 0.816111 ] [ 0.934269 0.269086 0.316111 ] [ 0.230914 0.683889 0.434269 ] [ 0.434269 0.230914 0.683889 ] [ 0.769086 0.183889 0.065731 ] [ 0.269086 0.316111 0.934269 ] [ 0.065731 0.769086 0.183889 ] [ 0.316111 0.934269 0.269086 ] [ 0.183889 0.065731 0.769086 ] [ 0.683889 0.434269 0.230914 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "Cd" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.66163068 "source-unit" "angstrom" } }