{ "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 0.066629 0.832948 ] [ 0.75 0.933371 0.167052 ] [ 0.75 0.566629 0.667052 ] [ 0.25 0.433371 0.332948 ] [ 0.25 0.775203 0.810743 ] [ 0.75 0.224797 0.189257 ] [ 0.75 0.275203 0.689257 ] [ 0.25 0.724797 0.310743 ] [ 0.25 0.371344 0.806883 ] [ 0.75 0.628656 0.193117 ] [ 0.75 0.871344 0.693117 ] [ 0.25 0.128656 0.306883 ] [ 0.25 0.316703 0.013904 ] [ 0.75 0.683297 0.986096 ] [ 0.75 0.816703 0.486096 ] [ 0.25 0.183297 0.513904 ] [ 0.25 0.538992 0.068087 ] [ 0.75 0.461008 0.931913 ] [ 0.75 0.038992 0.431913 ] [ 0.25 0.961008 0.568087 ] [ 0.25 0.575386 0.873422 ] [ 0.75 0.424614 0.126578 ] [ 0.75 0.075386 0.626578 ] [ 0.25 0.924614 0.373422 ] [ 0.25 0.759993 0.611621 ] [ 0.75 0.240007 0.388379 ] [ 0.75 0.259993 0.888379 ] [ 0.25 0.740007 0.111621 ] [ 0.25 0.373396 0.602845 ] [ 0.75 0.626604 0.397155 ] [ 0.75 0.873396 0.897155 ] [ 0.25 0.126604 0.102845 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 3.74461231 "source-unit" "angstrom" } "b" { "source-value" 11.34674301 "source-unit" "angstrom" } "c" { "source-value" 11.90226276 "source-unit" "angstrom" } }