{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0.020843 0.75 0.722932 ] [ 0.979157 0.25 0.277068 ] [ 0.479157 0.75 0.222932 ] [ 0.520843 0.25 0.777068 ] [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.089321 0.25 0.581211 ] [ 0.410679 0.25 0.081211 ] [ 0.910679 0.75 0.418789 ] [ 0.589321 0.75 0.918789 ] [ 0.227969 0.455307 0.647352 ] [ 0.727969 0.544693 0.852648 ] [ 0.772031 0.955307 0.352648 ] [ 0.272031 0.044693 0.147352 ] [ 0.772031 0.544693 0.352648 ] [ 0.272031 0.455307 0.147352 ] [ 0.227969 0.044693 0.647352 ] [ 0.727969 0.955307 0.852648 ] [ 0.747658 0.75 0.05124 ] [ 0.247658 0.25 0.44876 ] [ 0.252342 0.25 0.94876 ] [ 0.752342 0.75 0.55124 ] [ 0.253705 0.75 0.922374 ] [ 0.753705 0.25 0.577626 ] [ 0.746295 0.25 0.077626 ] [ 0.246295 0.75 0.422374 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Mg" "Mg" "Si" "Si" "Si" "Si" "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" 4.86888321 "source-unit" "angstrom" } "b" { "source-value" 6.4312711 "source-unit" "angstrom" } "c" { "source-value" 11.22358858 "source-unit" "angstrom" } }