{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcm" } "basis-atom-coordinates" { "source-value" [ [ 0.609402 0.25 0.5 ] [ 0.609402 0.25 0 ] [ 0.390598 0.75 0.5 ] [ 0.390598 0.75 0 ] [ 0.865879 0.527721 0.75 ] [ 0.865879 0.972279 0.25 ] [ 0.134121 0.027721 0.75 ] [ 0.134121 0.472279 0.25 ] [ 0.114658 0.25 0.5 ] [ 0.885342 0.75 0.5 ] [ 0.885342 0.75 0 ] [ 0.114658 0.25 0 ] [ 0.571 0.868091 0.75 ] [ 0.571 0.631909 0.25 ] [ 0.429 0.368091 0.75 ] [ 0.429 0.131909 0.25 ] [ 0.2784 0.432225 0.031436 ] [ 0.2784 0.067775 0.968564 ] [ 0.7216 0.932225 0.468564 ] [ 0.7216 0.567775 0.531436 ] [ 0.7216 0.567775 0.968564 ] [ 0.7216 0.932225 0.031436 ] [ 0.2784 0.067775 0.531436 ] [ 0.2784 0.432225 0.468564 ] [ 0.052454 0.740588 0.121013 ] [ 0.052454 0.740588 0.378987 ] [ 0.947546 0.240588 0.378987 ] [ 0.947546 0.259412 0.621013 ] [ 0.947546 0.259412 0.878987 ] [ 0.947546 0.240588 0.121013 ] [ 0.052454 0.759412 0.621013 ] [ 0.052454 0.759412 0.878987 ] ] } "species" { "source-value" [ "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Ho" "Si" "Si" "Si" "Si" "Se" "Se" "Se" "Se" "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" 6.04202062 "source-unit" "angstrom" } "b" { "source-value" 6.95092551 "source-unit" "angstrom" } "c" { "source-value" 10.82142631 "source-unit" "angstrom" } }