{ "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" [ [ 0.24406 0.154551 0.92487 ] [ 0.25594 0.654551 0.57513 ] [ 0.75594 0.845449 0.07513 ] [ 0.74406 0.345449 0.42487 ] [ 0.779317 0.494154 0.8026 ] [ 0.720683 0.994154 0.6974 ] [ 0.220683 0.505846 0.1974 ] [ 0.279317 0.005846 0.3026 ] [ 0.257219 0.721038 0.916791 ] [ 0.242781 0.221038 0.583209 ] [ 0.742781 0.278962 0.083209 ] [ 0.757219 0.778962 0.416791 ] [ 0.294612 0.992637 0.596579 ] [ 0.205388 0.492637 0.903421 ] [ 0.705388 0.007363 0.403421 ] [ 0.794612 0.507363 0.096579 ] [ 0.503647 0.75656 0.837681 ] [ 0.996353 0.25656 0.662319 ] [ 0.496353 0.24344 0.162319 ] [ 0.003647 0.74344 0.337681 ] [ 0.998176 0.816737 0.867393 ] [ 0.501824 0.316737 0.632607 ] [ 0.001824 0.183263 0.132607 ] [ 0.498176 0.683263 0.367393 ] [ 0.316142 0.831227 0.072733 ] [ 0.183858 0.331227 0.427267 ] [ 0.683858 0.168773 0.927267 ] [ 0.816142 0.668773 0.572733 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "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" 6.23265487229 "source-unit" "angstrom" } "b" { "source-value" 7.75555953 "source-unit" "angstrom" } "c" { "source-value" 10.3522980386 "source-unit" "angstrom" } "beta" { "source-value" 94.2262603347 "source-unit" "degree" } }