{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.132821 0.496227 0.22586 ] [ 0.867179 0.496227 0.27414 ] [ 0.867179 0.503773 0.77414 ] [ 0.132821 0.503773 0.72586 ] [ 0.632821 0.996227 0.22586 ] [ 0.367179 0.996227 0.27414 ] [ 0.367179 0.003773 0.77414 ] [ 0.632821 0.003773 0.72586 ] [ 0 0.19067 0.75 ] [ 0 0.80933 0.25 ] [ 0.080542 0.668865 0.948348 ] [ 0.919458 0.668865 0.551652 ] [ 0.919458 0.331135 0.051652 ] [ 0.080542 0.331135 0.448348 ] [ 0.816232 0.851679 0.84994 ] [ 0.183768 0.851679 0.65006 ] [ 0.183768 0.148321 0.15006 ] [ 0.816232 0.148321 0.34994 ] [ 0.5 0.69067 0.75 ] [ 0.5 0.30933 0.25 ] [ 0.580542 0.168865 0.948348 ] [ 0.419458 0.168865 0.551652 ] [ 0.419458 0.831135 0.051652 ] [ 0.580542 0.831135 0.448348 ] [ 0.316232 0.351679 0.84994 ] [ 0.683768 0.351679 0.65006 ] [ 0.683768 0.648321 0.15006 ] [ 0.316232 0.648321 0.34994 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 10.2590315116 "source-unit" "angstrom" } "b" { "source-value" 5.08650004 "source-unit" "angstrom" } "c" { "source-value" 7.1692451444 "source-unit" "angstrom" } "beta" { "source-value" 111.455517261 "source-unit" "degree" } }