{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C222_1" } "basis-atom-coordinates" { "source-value" [ [ 0.268423 0.096259 0.277893 ] [ 0.268423 0.903741 0.722107 ] [ 0.731577 0.903741 0.777893 ] [ 0.731577 0.096259 0.222107 ] [ 0.768423 0.596259 0.277893 ] [ 0.768423 0.403741 0.722107 ] [ 0.231577 0.403741 0.777893 ] [ 0.231577 0.596259 0.222107 ] [ 0.931795 0 0 ] [ 0.882831 0.227369 0.476394 ] [ 0.068204 0 0.5 ] [ 0.117169 0.227369 0.023606 ] [ 0.882831 0.772631 0.523606 ] [ 0 0.409426 0.25 ] [ 0 0.590574 0.75 ] [ 0.117169 0.772631 0.976394 ] [ 0.431795 0.5 0 ] [ 0.382831 0.727369 0.476394 ] [ 0.568205 0.5 0.5 ] [ 0.617169 0.727369 0.023606 ] [ 0.382831 0.272631 0.523606 ] [ 0.5 0.909426 0.25 ] [ 0.5 0.090574 0.75 ] [ 0.617169 0.272631 0.976394 ] [ 0.029144 0.885275 0.047908 ] [ 0.164488 0.696298 0.107225 ] [ 0.626985 0.018223 0.732258 ] [ 0.373015 0.018223 0.767742 ] [ 0.781461 0.825688 0.628958 ] [ 0.626985 0.981777 0.267742 ] [ 0.835512 0.303702 0.607225 ] [ 0.029144 0.114725 0.952092 ] [ 0.970856 0.114725 0.547908 ] [ 0.859244 0.031945 0.141314 ] [ 0.970856 0.885275 0.452092 ] [ 0.006001 0.311309 0.109643 ] [ 0.859244 0.968055 0.858686 ] [ 0.781461 0.174312 0.371042 ] [ 0.835512 0.696298 0.392775 ] [ 0.164488 0.303702 0.892775 ] [ 0.373015 0.981777 0.232258 ] [ 0.218539 0.825688 0.871042 ] [ 0.218539 0.174312 0.128958 ] [ 0.993999 0.311309 0.390357 ] [ 0.140756 0.031945 0.358686 ] [ 0.140756 0.968055 0.641314 ] [ 0.993999 0.688691 0.609643 ] [ 0.006001 0.688691 0.890357 ] [ 0.529144 0.385275 0.047908 ] [ 0.664488 0.196298 0.107225 ] [ 0.126985 0.518223 0.732258 ] [ 0.873015 0.518223 0.767742 ] [ 0.281461 0.325688 0.628958 ] [ 0.126985 0.481777 0.267742 ] [ 0.335512 0.803702 0.607225 ] [ 0.529144 0.614725 0.952092 ] [ 0.470856 0.614725 0.547908 ] [ 0.359244 0.531945 0.141314 ] [ 0.470856 0.385275 0.452092 ] [ 0.506001 0.811309 0.109643 ] [ 0.359244 0.468055 0.858686 ] [ 0.281461 0.674312 0.371042 ] [ 0.335512 0.196298 0.392775 ] [ 0.664488 0.803702 0.892775 ] [ 0.873015 0.481777 0.232258 ] [ 0.718539 0.325688 0.871042 ] [ 0.718539 0.674312 0.128958 ] [ 0.493999 0.811309 0.390357 ] [ 0.640756 0.531945 0.358686 ] [ 0.640756 0.468055 0.641314 ] [ 0.493999 0.188691 0.609643 ] [ 0.506001 0.188691 0.890357 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 10.1270989813 "source-unit" "angstrom" } "b" { "source-value" 10.2915407319 "source-unit" "angstrom" } "c" { "source-value" 8.89171848 "source-unit" "angstrom" } }