{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbam" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0 0.002104 0.283906 ] [ 0.5 0.24032 0.108743 ] [ 0.5 0.25968 0.608743 ] [ 0 0.497896 0.783906 ] [ 0 0.502104 0.216094 ] [ 0.5 0.74032 0.391257 ] [ 0.5 0.75968 0.891257 ] [ 0 0.997896 0.716094 ] [ 0.5 0.223866 0.861624 ] [ 0.5 0.276134 0.361624 ] [ 0.5 0.723866 0.638376 ] [ 0.5 0.776134 0.138376 ] [ 0 0.110641 0.151063 ] [ 0 0.118583 0.581007 ] [ 0.5 0.125321 0.35234 ] [ 0.5 0.145094 0.762886 ] [ 0.5 0.153805 0.956105 ] [ 0.5 0.346195 0.456105 ] [ 0.5 0.354906 0.262886 ] [ 0.5 0.374679 0.85234 ] [ 0 0.381417 0.081007 ] [ 0 0.389359 0.651063 ] [ 0 0.610641 0.348937 ] [ 0 0.618583 0.918993 ] [ 0.5 0.625321 0.14766 ] [ 0.5 0.645094 0.737114 ] [ 0.5 0.653805 0.543895 ] [ 0.5 0.846195 0.043895 ] [ 0.5 0.854906 0.237114 ] [ 0.5 0.874679 0.64766 ] [ 0 0.881417 0.418993 ] [ 0 0.889359 0.848937 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "V" "V" "V" "V" "V" "V" "V" "V" "B" "B" "B" "B" "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" 3.05861262 "source-unit" "angstrom" } "b" { "source-value" 9.31492282 "source-unit" "angstrom" } "c" { "source-value" 12.40150316 "source-unit" "angstrom" } }