{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.218399 0.872325 ] [ 0.75 0.544966 0.19407 ] [ 0.25 0.781601 0.127675 ] [ 0.75 0.281601 0.372325 ] [ 0.25 0.044966 0.30593 ] [ 0.25 0.718399 0.627675 ] [ 0.25 0.455034 0.80593 ] [ 0.75 0.955034 0.69407 ] [ 0.75 0.649904 0.942588 ] [ 0.25 0.149904 0.557412 ] [ 0.75 0.850096 0.442588 ] [ 0.25 0.350096 0.057412 ] [ 0.25 0.524598 0.372711 ] [ 0.75 0.475402 0.627289 ] [ 0.25 0.975402 0.872711 ] [ 0.75 0.024598 0.127289 ] [ 0.25 0.75582 0.879093 ] [ 0.989042 0.055952 0.799776 ] [ 0.489042 0.555952 0.700224 ] [ 0.498857 0.389294 0.910838 ] [ 0.501143 0.610706 0.089162 ] [ 0.498857 0.110706 0.410838 ] [ 0.25 0.74418 0.379093 ] [ 0.75 0.25582 0.620907 ] [ 0.510958 0.055952 0.799776 ] [ 0.75 0.565107 0.502826 ] [ 0.010958 0.555952 0.700224 ] [ 0.510958 0.444048 0.299776 ] [ 0.989042 0.444048 0.299776 ] [ 0.001143 0.389294 0.910838 ] [ 0.998857 0.610706 0.089162 ] [ 0.489042 0.944048 0.200224 ] [ 0.75 0.24418 0.120907 ] [ 0.75 0.934893 0.002826 ] [ 0.501143 0.889294 0.589162 ] [ 0.998857 0.889294 0.589162 ] [ 0.010958 0.944048 0.200224 ] [ 0.25 0.434893 0.497174 ] [ 0.25 0.065107 0.997174 ] [ 0.001143 0.110706 0.410838 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Bi" "Bi" "Bi" "Bi" "As" "As" "As" "As" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.2935829 "source-unit" "angstrom" } "b" { "source-value" 7.7514573 "source-unit" "angstrom" } "c" { "source-value" 12.4877451 "source-unit" "angstrom" } }