{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcmn" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.505435 0.25 0.774688 ] [ 0.994565 0.25 0.274688 ] [ 0.494565 0.75 0.225312 ] [ 0.005435 0.75 0.725312 ] [ 0.566257 0.75 0.908458 ] [ 0.433743 0.25 0.091542 ] [ 0.933743 0.75 0.408458 ] [ 0.066257 0.25 0.591542 ] [ 0.784387 0.539583 0.331223 ] [ 0.215613 0.460417 0.668777 ] [ 0.715613 0.539583 0.831223 ] [ 0.784387 0.960417 0.331223 ] [ 0.284387 0.039583 0.168777 ] [ 0.766448 0.25 0.100848 ] [ 0.284387 0.460417 0.168777 ] [ 0.215613 0.039583 0.668777 ] [ 0.233552 0.75 0.899152 ] [ 0.733552 0.25 0.600848 ] [ 0.804481 0.75 0.551903 ] [ 0.266448 0.75 0.399152 ] [ 0.695519 0.75 0.051903 ] [ 0.304481 0.25 0.948097 ] [ 0.195519 0.25 0.448097 ] [ 0.715613 0.960417 0.831223 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Sc" "Sc" "Sc" "Sc" "Si" "Si" "Si" "Si" "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" 4.86424643 "source-unit" "angstrom" } "b" { "source-value" 6.03278793 "source-unit" "angstrom" } "c" { "source-value" 10.52991464 "source-unit" "angstrom" } }