{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Imma" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.25 0.875796 ] [ 0 0.25 0.624204 ] [ 0 0.75 0.375796 ] [ 0.5 0.75 0.124204 ] [ 0.25 0.75 0.75 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.25 0.25 ] [ 0 0.5 0 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0.75 0.706714 ] [ 0.5 0.75 0.793286 ] [ 0.5 0.25 0.206714 ] [ 0 0.25 0.293286 ] [ 0.205669 0.560925 0.875492 ] [ 0.205669 0.939075 0.875492 ] [ 0.794331 0.560925 0.875492 ] [ 0 0.25 0.929327 ] [ 0.705669 0.560925 0.624508 ] [ 0.5 0.25 0.570673 ] [ 0.794331 0.939075 0.875492 ] [ 0.705669 0.939075 0.624508 ] [ 0.294331 0.560925 0.624508 ] [ 0.294331 0.939075 0.624508 ] [ 0.705669 0.060925 0.375492 ] [ 0.705669 0.439075 0.375492 ] [ 0.294331 0.060925 0.375492 ] [ 0.5 0.75 0.429327 ] [ 0.205669 0.060925 0.124508 ] [ 0 0.75 0.070673 ] [ 0.294331 0.439075 0.375492 ] [ 0.205669 0.439075 0.124508 ] [ 0.794331 0.060925 0.124508 ] [ 0.794331 0.439075 0.124508 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "Ti" "Ti" "Ti" "Ti" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.2605966451 "source-unit" "angstrom" } "b" { "source-value" 7.39439505442 "source-unit" "angstrom" } "c" { "source-value" 10.6210048723 "source-unit" "angstrom" } }