{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_12_12" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 0.980766 ] [ 0 0 0.019234 ] [ 0.5 0 0.192681 ] [ 0 0.5 0.807319 ] [ 0.259544 0.184347 0.701479 ] [ 0.759544 0.315653 0.298521 ] [ 0.240456 0.684347 0.298521 ] [ 0.740456 0.815653 0.701479 ] [ 0.683129 0.223237 0.67461 ] [ 0.183129 0.276763 0.32539 ] [ 0.816871 0.723237 0.32539 ] [ 0.316871 0.776763 0.67461 ] [ 0.147071 0.274741 0.844936 ] [ 0.647071 0.225259 0.155064 ] [ 0.352929 0.774741 0.155064 ] [ 0.852929 0.725259 0.844936 ] [ 0.226442 0.628617 0.783595 ] [ 0.726442 0.871383 0.216405 ] [ 0.273558 0.128617 0.216405 ] [ 0.773558 0.371383 0.783595 ] [ 0.233559 0.970442 0.719925 ] [ 0.733559 0.529558 0.280075 ] [ 0.266441 0.470442 0.280075 ] [ 0.766441 0.029558 0.719925 ] [ 0.803585 0.751092 0.52156 ] [ 0.303585 0.748908 0.47844 ] [ 0.696415 0.251092 0.47844 ] [ 0.196415 0.248908 0.52156 ] [ 0.528442 0.772934 0.725782 ] [ 0.028442 0.727066 0.274218 ] [ 0.971558 0.272934 0.274218 ] [ 0.471558 0.227066 0.725782 ] ] } "species" { "source-value" [ "Ba" "Ba" "Fe" "Fe" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "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" 7.54425469 "source-unit" "angstrom" } "b" { "source-value" 7.64575017 "source-unit" "angstrom" } "c" { "source-value" 8.21499867 "source-unit" "angstrom" } }