{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.101364 0.16215 ] [ 0.75 0.898636 0.83785 ] [ 0.75 0.601364 0.33785 ] [ 0.25 0.398636 0.66215 ] [ 0.25 0.593825 0.246596 ] [ 0.75 0.406175 0.753404 ] [ 0.75 0.093825 0.253404 ] [ 0.25 0.906175 0.746596 ] [ 0.75 0.937648 0.063491 ] [ 0.25 0.062352 0.936509 ] [ 0.25 0.437648 0.436509 ] [ 0.75 0.562352 0.563491 ] [ 0.25 0.120445 0.378741 ] [ 0.75 0.879555 0.621259 ] [ 0.75 0.620445 0.121259 ] [ 0.25 0.379555 0.878741 ] [ 0.007821 0.464435 0.065191 ] [ 0.507821 0.535565 0.934809 ] [ 0.992179 0.964435 0.434809 ] [ 0.492179 0.035565 0.565191 ] [ 0.992179 0.535565 0.934809 ] [ 0.492179 0.464435 0.065191 ] [ 0.007821 0.035565 0.565191 ] [ 0.507821 0.964435 0.434809 ] [ 0.25 0.667932 0.09587 ] [ 0.75 0.332068 0.90413 ] [ 0.75 0.167932 0.40413 ] [ 0.25 0.832068 0.59587 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.52884425 "source-unit" "angstrom" } "b" { "source-value" 7.2445305 "source-unit" "angstrom" } "c" { "source-value" 16.68280782 "source-unit" "angstrom" } }