{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmb" } "basis-atom-coordinates" { "source-value" [ [ 0.678047 0.25 0.85095 ] [ 0.678047 0.75 0.64905 ] [ 0.321953 0.25 0.35095 ] [ 0.321953 0.75 0.14905 ] [ 0.204537 0.430765 0.611616 ] [ 0.204537 0.930765 0.888384 ] [ 0.795463 0.930765 0.388384 ] [ 0.204537 0.569235 0.888384 ] [ 0.795463 0.569235 0.388384 ] [ 0.204537 0.069235 0.611616 ] [ 0.795463 0.069235 0.111616 ] [ 0.795463 0.430765 0.111616 ] [ 0.799066 0.108793 0.472489 ] [ 0.200934 0.891207 0.527511 ] [ 0.588665 0 0.75 ] [ 0.200934 0.108793 0.972489 ] [ 0.200934 0.391207 0.972489 ] [ 0.184271 0.75 0.812299 ] [ 0.799066 0.891207 0.027511 ] [ 0.815729 0.75 0.312299 ] [ 0.588665 0.5 0.75 ] [ 0.411335 0 0.25 ] [ 0.799066 0.391207 0.472489 ] [ 0.815729 0.25 0.187701 ] [ 0.184271 0.25 0.687701 ] [ 0.411335 0.5 0.25 ] [ 0.799066 0.608793 0.027511 ] [ 0.200934 0.608793 0.527511 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 3.20377958 "source-unit" "angstrom" } "b" { "source-value" 9.83278056 "source-unit" "angstrom" } "c" { "source-value" 10.20699695 "source-unit" "angstrom" } }