{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.788718 0.032847 0.777878 ] [ 0.211282 0.967153 0.222122 ] [ 0.835179 0.349904 0.147376 ] [ 0.561533 0.437267 0.807151 ] [ 0.164821 0.650096 0.852624 ] [ 0.438467 0.562733 0.192849 ] [ 0.852275 0.20023 0.456741 ] [ 0.147725 0.79977 0.543259 ] [ 0.100791 0.53507 0.177006 ] [ 0.524591 0.375617 0.181584 ] [ 0.365287 0.236225 0.791776 ] [ 0.475409 0.624383 0.818416 ] [ 0.634713 0.763775 0.208224 ] [ 0.899209 0.46493 0.822994 ] [ 0.161056 0.845597 0.920201 ] [ 0.838944 0.154403 0.079799 ] ] } "species" { "source-value" [ "La" "La" "B" "B" "B" "B" "Cl" "Cl" "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" 4.26681721262 "source-unit" "angstrom" } "b" { "source-value" 6.66958186022 "source-unit" "angstrom" } "c" { "source-value" 8.2660123323 "source-unit" "angstrom" } "alpha" { "source-value" 98.0717902724 "source-unit" "degree" } "beta" { "source-value" 89.2899449896 "source-unit" "degree" } "gamma" { "source-value" 107.844700567 "source-unit" "degree" } }