{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.220407 0.25 ] [ 0.5 0.779593 0.75 ] [ 0 0.720407 0.25 ] [ 0 0.279593 0.75 ] [ 0 0.021732 0.098014 ] [ 0 0.978268 0.901986 ] [ 0 0.24532 0.462392 ] [ 0 0.75468 0.537608 ] [ 0 0.75468 0.962392 ] [ 0 0.24532 0.037608 ] [ 0.5 0.062566 0.647796 ] [ 0.5 0.937434 0.352204 ] [ 0.5 0.937434 0.147796 ] [ 0.5 0.062566 0.852204 ] [ 0 0.021732 0.401986 ] [ 0 0.978268 0.598014 ] [ 0.5 0.521732 0.098014 ] [ 0.5 0.478268 0.901986 ] [ 0.5 0.74532 0.462392 ] [ 0.5 0.25468 0.537608 ] [ 0.5 0.25468 0.962392 ] [ 0.5 0.74532 0.037608 ] [ 0 0.562566 0.647796 ] [ 0 0.437434 0.352204 ] [ 0 0.437434 0.147796 ] [ 0 0.562566 0.852204 ] [ 0.5 0.521732 0.401986 ] [ 0.5 0.478268 0.598014 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.47100256 "source-unit" "angstrom" } "b" { "source-value" 10.5062183 "source-unit" "angstrom" } "c" { "source-value" 12.04552514 "source-unit" "angstrom" } }