{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.01544 0.490037 0.827924 ] [ 0.01544 0.990037 0.672076 ] [ 0.51544 0.009963 0.827924 ] [ 0.51544 0.509963 0.672076 ] [ 0.48456 0.990037 0.172076 ] [ 0.48456 0.490037 0.327924 ] [ 0.98456 0.509963 0.172076 ] [ 0.98456 0.009963 0.327924 ] [ 0.403492 0.63188 0.983672 ] [ 0.096508 0.13188 0.016328 ] [ 0.403492 0.13188 0.516328 ] [ 0.596508 0.36812 0.016328 ] [ 0.903492 0.36812 0.516328 ] [ 0.903492 0.86812 0.983672 ] [ 0.096508 0.63188 0.483672 ] [ 0.596508 0.86812 0.483672 ] [ 0.263459 0.256422 0.260465 ] [ 0.736541 0.243578 0.760465 ] [ 0.236541 0.256422 0.760465 ] [ 0.763459 0.243578 0.260465 ] [ 0.736541 0.743578 0.739535 ] [ 0.763459 0.743578 0.239535 ] [ 0.236541 0.756422 0.739535 ] [ 0.263459 0.756422 0.239535 ] [ 0.018864 0.474199 0.390752 ] [ 0.355594 0.275161 0.359485 ] [ 0.518864 0.525801 0.109248 ] [ 0.644406 0.224839 0.859485 ] [ 0.72556 0.649709 0.305637 ] [ 0.156473 0.578362 0.0022 ] [ 0.22556 0.850291 0.305637 ] [ 0.981136 0.025801 0.890752 ] [ 0.72556 0.149709 0.194363 ] [ 0.355594 0.775161 0.140515 ] [ 0.781296 0.85744 0.770703 ] [ 0.855594 0.724839 0.140515 ] [ 0.343527 0.578362 0.5022 ] [ 0.22556 0.350291 0.194363 ] [ 0.855594 0.224839 0.359485 ] [ 0.144406 0.275161 0.859485 ] [ 0.644406 0.724839 0.640515 ] [ 0.77444 0.149709 0.694363 ] [ 0.018864 0.974199 0.109248 ] [ 0.781296 0.35744 0.729297 ] [ 0.281296 0.14256 0.729297 ] [ 0.843527 0.421638 0.9978 ] [ 0.218704 0.64256 0.270703 ] [ 0.718704 0.35744 0.229297 ] [ 0.656473 0.921638 0.0022 ] [ 0.27444 0.350291 0.694363 ] [ 0.77444 0.649709 0.805637 ] [ 0.481136 0.474199 0.890752 ] [ 0.27444 0.850291 0.805637 ] [ 0.656473 0.421638 0.4978 ] [ 0.218704 0.14256 0.229297 ] [ 0.156473 0.078362 0.4978 ] [ 0.981136 0.525801 0.609248 ] [ 0.343527 0.078362 0.9978 ] [ 0.281296 0.64256 0.770703 ] [ 0.843527 0.921638 0.5022 ] [ 0.718704 0.85744 0.270703 ] [ 0.481136 0.974199 0.609248 ] [ 0.518864 0.025801 0.390752 ] [ 0.144406 0.775161 0.640515 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 7.12891092 "source-unit" "angstrom" } "b" { "source-value" 10.70511258 "source-unit" "angstrom" } "c" { "source-value" 11.25697372 "source-unit" "angstrom" } }