{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Ccm2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.751789 0.571839 ] [ 0.5 0.959892 0.893956 ] [ 0.5 0.248211 0.071839 ] [ 0.5 0.040108 0.393956 ] [ 0 0.251789 0.571839 ] [ 0 0.459892 0.893956 ] [ 0 0.748211 0.071839 ] [ 0 0.540108 0.393956 ] [ 0.5 0.844501 0.072222 ] [ 0.5 0.997466 0.640779 ] [ 0 0.784666 0.377326 ] [ 0 0.150877 0.057242 ] [ 0 0.863018 0.907507 ] [ 0 0.139529 0.728031 ] [ 0.5 0.852807 0.729797 ] [ 0 0.036788 0.786939 ] [ 0.5 0.155499 0.572222 ] [ 0 0.774821 0.788277 ] [ 0 0.215334 0.877326 ] [ 0 0.225179 0.288277 ] [ 0.5 0.114705 0.894944 ] [ 0 0.067978 0.571174 ] [ 0 0.932022 0.071174 ] [ 0 0.954984 0.497343 ] [ 0.5 0.002534 0.140779 ] [ 0 0.849123 0.557242 ] [ 0.5 0.885295 0.394944 ] [ 0 0.860471 0.228031 ] [ 0.5 0.147193 0.229797 ] [ 0 0.071599 0.214915 ] [ 0 0.963212 0.286939 ] [ 0 0.136982 0.407507 ] [ 0 0.045016 0.997343 ] [ 0 0.928401 0.714915 ] [ 0 0.344501 0.072222 ] [ 0 0.497466 0.640779 ] [ 0.5 0.284666 0.377326 ] [ 0.5 0.650877 0.057242 ] [ 0.5 0.363018 0.907507 ] [ 0.5 0.639529 0.728031 ] [ 0 0.352807 0.729797 ] [ 0.5 0.536788 0.786939 ] [ 0 0.655499 0.572222 ] [ 0.5 0.274821 0.788277 ] [ 0.5 0.715334 0.877326 ] [ 0.5 0.725179 0.288277 ] [ 0 0.614705 0.894944 ] [ 0.5 0.567978 0.571174 ] [ 0.5 0.432022 0.071174 ] [ 0.5 0.454984 0.497343 ] [ 0 0.502534 0.140779 ] [ 0.5 0.349123 0.557242 ] [ 0 0.385295 0.394944 ] [ 0.5 0.360471 0.228031 ] [ 0 0.647193 0.229797 ] [ 0.5 0.571599 0.214915 ] [ 0.5 0.463212 0.286939 ] [ 0.5 0.636982 0.407507 ] [ 0.5 0.545016 0.997343 ] [ 0.5 0.428401 0.714915 ] [ 0.5 0.808662 0.893938 ] [ 0.5 0.081919 0.702409 ] [ 0.5 0.815094 0.26441 ] [ 0.5 0.911506 0.582359 ] [ 0.5 0.191338 0.393938 ] [ 0.5 0.918081 0.202409 ] [ 0.5 0.184906 0.76441 ] [ 0.5 0.088494 0.082359 ] [ 0 0.308662 0.893938 ] [ 0 0.581919 0.702409 ] [ 0 0.315094 0.26441 ] [ 0 0.411506 0.582359 ] [ 0 0.691338 0.393938 ] [ 0 0.418081 0.202409 ] [ 0 0.684906 0.76441 ] [ 0 0.588494 0.082359 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.54374784 "source-unit" "angstrom" } "b" { "source-value" 29.47155288 "source-unit" "angstrom" } "c" { "source-value" 13.91858758 "source-unit" "angstrom" } }