{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnm" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.734271 0.75 ] [ 0.25 0.265729 0.25 ] [ 0 0 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0.75 0.205546 0.75 ] [ 0.25 0.794454 0.25 ] [ 0 0 0 ] [ 0.25 0.58793 0.938537 ] [ 0.75 0.41207 0.061463 ] [ 0.75 0.41207 0.438537 ] [ 0.25 0.58793 0.561463 ] [ 0.25 0.149292 0.75 ] [ 0.75 0.850708 0.25 ] [ 0.536359 0.26194 0.089516 ] [ 0.25 0.572724 0.120357 ] [ 0.25 0.998767 0.112574 ] [ 0.036359 0.73806 0.910484 ] [ 0.75 0.427276 0.620357 ] [ 0.25 0.998767 0.387426 ] [ 0.963641 0.26194 0.089516 ] [ 0.463641 0.73806 0.589516 ] [ 0.75 0.001233 0.612574 ] [ 0.963641 0.26194 0.410484 ] [ 0.75 0.001233 0.887426 ] [ 0.463641 0.73806 0.910484 ] [ 0.536359 0.26194 0.410484 ] [ 0.75 0.427276 0.879643 ] [ 0.036359 0.73806 0.589516 ] [ 0.25 0.572724 0.379643 ] ] } "species" { "source-value" [ "Er" "Er" "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "Se" "Se" "Se" "Se" "Cl" "Cl" "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" 6.34615862 "source-unit" "angstrom" } "b" { "source-value" 7.03120883 "source-unit" "angstrom" } "c" { "source-value" 9.52196892 "source-unit" "angstrom" } }