{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.515605 0.154249 0.815756 ] [ 0.484395 0.654249 0.684244 ] [ 0.515605 0.345751 0.315756 ] [ 0.484395 0.845751 0.184244 ] [ 0.102734 0.501573 0.733877 ] [ 0.102734 0.998427 0.233877 ] [ 0.897266 0.001573 0.766123 ] [ 0.897266 0.498427 0.266123 ] [ 0.23646 0.029296 0.850534 ] [ 0.187974 0.110124 0.472468 ] [ 0.059977 0.646993 0.505604 ] [ 0.310126 0.684331 0.878969 ] [ 0.385563 0.41175 0.741022 ] [ 0.23646 0.470704 0.350534 ] [ 0.614437 0.91175 0.758978 ] [ 0.187974 0.389876 0.972468 ] [ 0.059977 0.853007 0.005604 ] [ 0.689874 0.184331 0.621031 ] [ 0.310126 0.815669 0.378969 ] [ 0.940023 0.146993 0.994396 ] [ 0.812026 0.610124 0.027532 ] [ 0.385563 0.08825 0.241022 ] [ 0.76354 0.529296 0.649466 ] [ 0.614437 0.58825 0.258978 ] [ 0.689874 0.315669 0.121031 ] [ 0.940023 0.353007 0.494396 ] [ 0.812026 0.889876 0.527532 ] [ 0.76354 0.970704 0.149466 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.48489942 "source-unit" "angstrom" } "b" { "source-value" 12.18749152 "source-unit" "angstrom" } "c" { "source-value" 11.33757477 "source-unit" "angstrom" } "beta" { "source-value" 124.30942249 "source-unit" "degree" } }