{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcb" } "basis-atom-coordinates" { "source-value" [ [ 0 0.576589 0.851288 ] [ 0 0.423411 0.148712 ] [ 0 0.076589 0.648712 ] [ 0 0.923411 0.351288 ] [ 0.5 0.791073 0.728301 ] [ 0.5 0.208927 0.271699 ] [ 0.5 0.291073 0.771699 ] [ 0.5 0.708927 0.228301 ] [ 0 0.645423 0.69946 ] [ 0 0.354577 0.30054 ] [ 0 0.145423 0.80054 ] [ 0 0.854577 0.19946 ] [ 0 0.763371 0.947985 ] [ 0 0.236629 0.052015 ] [ 0 0.263371 0.552015 ] [ 0 0.736629 0.447985 ] [ 0.5 0.88451 0.878894 ] [ 0.5 0.11549 0.121106 ] [ 0.5 0.38451 0.621106 ] [ 0.5 0.61549 0.378894 ] [ 0.5 0.94028 0.604407 ] [ 0.5 0.05972 0.395593 ] [ 0.5 0.44028 0.895593 ] [ 0.5 0.55972 0.104407 ] ] } "species" { "source-value" [ "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "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" 3.77233028 "source-unit" "angstrom" } "b" { "source-value" 10.6630971 "source-unit" "angstrom" } "c" { "source-value" 15.53091096 "source-unit" "angstrom" } }