{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmm2" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.917734 ] [ 0 0 0.745312 ] [ 0 0 0.58447 ] [ 0 0 0.410061 ] [ 0 0 0.248768 ] [ 0 0 0.079132 ] [ 0 0 0.337665 ] [ 0.5 0.5 0.33767 ] [ 0.5 0.5 0.170332 ] [ 0.5 0.5 0.917821 ] [ 0.5 0.5 0.584443 ] [ 0.5 0.5 0.745304 ] [ 0.5 0.5 0.410018 ] [ 0.5 0.5 0.247378 ] [ 0.5 0.5 0.079187 ] [ 0 0.5 0.790412 ] [ 0 0.5 0.453235 ] [ 0 0.5 0.293951 ] [ 0 0.5 0.125412 ] [ 0 0 0.999765 ] [ 0 0 0.836028 ] [ 0 0 0.666878 ] [ 0 0 0.502951 ] [ 0 0 0.169871 ] [ 0.5 0.5 0.99983 ] [ 0.5 0.5 0.836058 ] [ 0.5 0.5 0.666872 ] [ 0.5 0.5 0.502952 ] [ 0.5 0 0.962194 ] [ 0.5 0 0.794221 ] [ 0.5 0 0.628897 ] [ 0.5 0 0.463912 ] [ 0.5 0 0.291245 ] [ 0.5 0 0.125421 ] [ 0 0.5 0.873685 ] [ 0 0.5 0.705704 ] [ 0 0.5 0.540064 ] [ 0 0.5 0.377142 ] [ 0 0.5 0.206854 ] [ 0 0.5 0.037818 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.22963219 "source-unit" "angstrom" } "b" { "source-value" 4.2320369 "source-unit" "angstrom" } "c" { "source-value" 36.9771449 "source-unit" "angstrom" } }