{ "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" [ [ 0.808593 0.947651 0.929038 ] [ 0.308593 0.052349 0.570962 ] [ 0.191407 0.447651 0.070962 ] [ 0.691407 0.552349 0.429038 ] [ 0.191407 0.052349 0.070962 ] [ 0.691407 0.947651 0.429038 ] [ 0.808593 0.552349 0.929038 ] [ 0.308593 0.447651 0.570962 ] [ 0.166279 0.75 0.776729 ] [ 0.666279 0.25 0.723271 ] [ 0.833721 0.25 0.223271 ] [ 0.333721 0.75 0.276729 ] [ 0.469836 0.75 0.995982 ] [ 0.969836 0.25 0.504018 ] [ 0.530164 0.25 0.004018 ] [ 0.030164 0.75 0.495982 ] [ 0.649818 0.75 0.706786 ] [ 0.149818 0.25 0.793214 ] [ 0.350182 0.25 0.293214 ] [ 0.850182 0.75 0.206786 ] [ 0.417016 0.75 0.517421 ] [ 0.917016 0.25 0.982579 ] [ 0.582984 0.25 0.482579 ] [ 0.082984 0.75 0.017421 ] [ 0.935582 0.509982 0.672335 ] [ 0.435582 0.490018 0.827665 ] [ 0.064418 0.009982 0.327665 ] [ 0.564418 0.990018 0.172335 ] [ 0.064418 0.490018 0.327665 ] [ 0.564418 0.509982 0.172335 ] [ 0.935582 0.990018 0.672335 ] [ 0.435582 0.009982 0.827665 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "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" 7.26423744 "source-unit" "angstrom" } "b" { "source-value" 8.18744677 "source-unit" "angstrom" } "c" { "source-value" 10.7652449 "source-unit" "angstrom" } }