{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.27346 0.02644 0.25 ] [ 0.27346 0.47356 0.75 ] [ 0.72654 0.52644 0.25 ] [ 0.72654 0.97356 0.75 ] [ 0.95483 0.25 0 ] [ 0.04517 0.75 0.5 ] [ 0.04517 0.75 0 ] [ 0.95483 0.25 0.5 ] [ 0.402735 0.961952 0.12198 ] [ 0.402735 0.538048 0.87802 ] [ 0.597265 0.461952 0.37802 ] [ 0.597265 0.038048 0.62198 ] [ 0.597265 0.038048 0.87802 ] [ 0.597265 0.461952 0.12198 ] [ 0.402735 0.538048 0.62198 ] [ 0.402735 0.961952 0.37802 ] [ 0.341637 0.182925 0.25 ] [ 0.341637 0.317075 0.75 ] [ 0.658363 0.682925 0.25 ] [ 0.658363 0.817075 0.75 ] [ 0.929715 0.003727 0.25 ] [ 0.929715 0.496273 0.75 ] [ 0.070285 0.503727 0.25 ] [ 0.070285 0.996273 0.75 ] [ 0.134603 0.351584 0.050251 ] [ 0.134603 0.148416 0.949749 ] [ 0.865397 0.851584 0.449749 ] [ 0.865397 0.648416 0.550251 ] [ 0.865397 0.648416 0.949749 ] [ 0.865397 0.851584 0.050251 ] [ 0.134603 0.148416 0.550251 ] [ 0.134603 0.351584 0.449749 ] [ 0.775008 0.198087 0.098563 ] [ 0.775008 0.301913 0.901437 ] [ 0.224992 0.698087 0.401437 ] [ 0.224992 0.801913 0.598563 ] [ 0.224992 0.801913 0.901437 ] [ 0.224992 0.698087 0.098563 ] [ 0.775008 0.301913 0.598563 ] [ 0.775008 0.198087 0.401437 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "P" "P" "P" "P" "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" 6.33779722 "source-unit" "angstrom" } "b" { "source-value" 13.96979957 "source-unit" "angstrom" } "c" { "source-value" 14.40193028 "source-unit" "angstrom" } }