{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccmm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.747866 0.25 ] [ 0 0.252134 0.75 ] [ 0.245775 0 0 ] [ 0.754225 0 0.5 ] [ 0.754225 0 0 ] [ 0.245775 0 0.5 ] [ 0.5 0.247866 0.25 ] [ 0.5 0.752134 0.75 ] [ 0.745775 0.5 0 ] [ 0.254225 0.5 0.5 ] [ 0.254225 0.5 0 ] [ 0.745775 0.5 0.5 ] [ 0 0.647773 0.75 ] [ 0 0.352227 0.25 ] [ 0 0.788367 0.651085 ] [ 0 0.211633 0.151085 ] [ 0 0.211633 0.348915 ] [ 0 0.788367 0.848915 ] [ 0.5 0.147773 0.75 ] [ 0.5 0.852227 0.25 ] [ 0.5 0.288367 0.651085 ] [ 0.5 0.711633 0.151085 ] [ 0.5 0.711633 0.348915 ] [ 0.5 0.288367 0.848915 ] [ 0.209814 0.803562 0.877213 ] [ 0.790186 0.196438 0.377213 ] [ 0.209814 0.196438 0.122787 ] [ 0.790186 0.803562 0.622787 ] [ 0.790186 0.196438 0.122787 ] [ 0.209814 0.803562 0.622787 ] [ 0.790186 0.803562 0.877213 ] [ 0.209814 0.196438 0.377213 ] [ 0 0.127259 0.968378 ] [ 0 0.872741 0.468378 ] [ 0 0.872741 0.031622 ] [ 0 0.127259 0.531622 ] [ 0.711084 0.881363 0.25 ] [ 0.288916 0.118637 0.75 ] [ 0.711084 0.118637 0.75 ] [ 0.288916 0.881363 0.25 ] [ 0 0.925868 0.75 ] [ 0 0.074132 0.25 ] [ 0 0.648569 0.555126 ] [ 0 0.351431 0.055126 ] [ 0 0.351431 0.444874 ] [ 0 0.648569 0.944874 ] [ 0 0.524346 0.25 ] [ 0 0.475654 0.75 ] [ 0.709814 0.303562 0.877213 ] [ 0.290186 0.696438 0.377213 ] [ 0.709814 0.696438 0.122787 ] [ 0.290186 0.303562 0.622787 ] [ 0.290186 0.696438 0.122787 ] [ 0.709814 0.303562 0.622787 ] [ 0.290186 0.303562 0.877213 ] [ 0.709814 0.696438 0.377213 ] [ 0.5 0.627259 0.968378 ] [ 0.5 0.372741 0.468378 ] [ 0.5 0.372741 0.031622 ] [ 0.5 0.627259 0.531622 ] [ 0.211084 0.381363 0.25 ] [ 0.788916 0.618637 0.75 ] [ 0.211084 0.618637 0.75 ] [ 0.788916 0.381363 0.25 ] [ 0.5 0.425868 0.75 ] [ 0.5 0.574132 0.25 ] [ 0.5 0.148569 0.555126 ] [ 0.5 0.851431 0.055126 ] [ 0.5 0.851431 0.444874 ] [ 0.5 0.148569 0.944874 ] [ 0.5 0.024346 0.25 ] [ 0.5 0.975654 0.75 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Re" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.8831482987 "source-unit" "angstrom" } "b" { "source-value" 15.1971558974 "source-unit" "angstrom" } "c" { "source-value" 12.51891616 "source-unit" "angstrom" } }