{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0 0.941587 0.75 ] [ 0 0.058413 0.25 ] [ 0.5 0.76651 0.163224 ] [ 0.5 0.23349 0.836776 ] [ 0.5 0.23349 0.663224 ] [ 0.5 0.76651 0.336776 ] [ 0.5 0.965231 0.116572 ] [ 0.5 0.034769 0.883428 ] [ 0.5 0.034769 0.616572 ] [ 0.5 0.965231 0.383428 ] [ 0.5 0.836474 0.972041 ] [ 0.5 0.163526 0.027959 ] [ 0.5 0.163526 0.472041 ] [ 0.5 0.836474 0.527959 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.441587 0.75 ] [ 0.5 0.558413 0.25 ] [ 0 0.26651 0.163224 ] [ 0 0.73349 0.836776 ] [ 0 0.73349 0.663224 ] [ 0 0.26651 0.336776 ] [ 0 0.465231 0.116572 ] [ 0 0.534769 0.883428 ] [ 0 0.534769 0.616572 ] [ 0 0.465231 0.383428 ] [ 0 0.336474 0.972041 ] [ 0 0.663526 0.027959 ] [ 0 0.663526 0.472041 ] [ 0 0.336474 0.527959 ] [ 0.5 0.081381 0.75 ] [ 0.5 0.918619 0.25 ] [ 0.5 0.80296 0.75 ] [ 0.5 0.19704 0.25 ] [ 0 0.098062 0.117632 ] [ 0 0.901938 0.882368 ] [ 0 0.901938 0.617632 ] [ 0 0.098062 0.382368 ] [ 0 0.160035 0.924327 ] [ 0 0.839965 0.075673 ] [ 0 0.839965 0.424327 ] [ 0 0.160035 0.575673 ] [ 0 0.581381 0.75 ] [ 0 0.418619 0.25 ] [ 0 0.30296 0.75 ] [ 0 0.69704 0.25 ] [ 0.5 0.598062 0.117632 ] [ 0.5 0.401938 0.882368 ] [ 0.5 0.401938 0.617632 ] [ 0.5 0.598062 0.382368 ] [ 0.5 0.660035 0.924327 ] [ 0.5 0.339965 0.075673 ] [ 0.5 0.339965 0.424327 ] [ 0.5 0.660035 0.575673 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "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" 3.39424608 "source-unit" "angstrom" } "b" { "source-value" 13.69482234 "source-unit" "angstrom" } "c" { "source-value" 18.02025194 "source-unit" "angstrom" } }