{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmca" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.69569 0.289787 ] [ 0.25 0.30431 0.710213 ] [ 0.25 0.252163 0.122463 ] [ 0.25 0.927693 0.359015 ] [ 0.75 0.252163 0.377537 ] [ 0.25 0.072307 0.859015 ] [ 0.25 0.500854 0.955017 ] [ 0.75 0.500854 0.544983 ] [ 0.75 0.072307 0.640985 ] [ 0.75 0.499146 0.044983 ] [ 0.25 0.69569 0.210213 ] [ 0.25 0.499146 0.455017 ] [ 0.25 0.747837 0.622463 ] [ 0.75 0.30431 0.789787 ] [ 0.75 0.927693 0.140985 ] [ 0.75 0.747837 0.877537 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0 0.5 ] [ 0 0.820285 0.75 ] [ 0.75 0.252851 0.923811 ] [ 0.25 0.747149 0.076189 ] [ 0.75 0.747149 0.423811 ] [ 0 0.179715 0.25 ] [ 0.5 0.179715 0.25 ] [ 0.5 0.820285 0.75 ] [ 0.25 0.577579 0.823711 ] [ 0.75 0.577579 0.676289 ] [ 0.25 0.422421 0.323711 ] [ 0.75 0.422421 0.176289 ] [ 0.25 0.252851 0.576189 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mg" "Mg" "Mg" "Mg" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.85456697 "source-unit" "angstrom" } "b" { "source-value" 6.1715267 "source-unit" "angstrom" } "c" { "source-value" 24.18283429 "source-unit" "angstrom" } }