{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.790516 0.75 ] [ 0 0.209484 0.25 ] [ 0.5 0.290516 0.75 ] [ 0.5 0.709484 0.25 ] [ 0 0.161819 0.75 ] [ 0.5 0.167131 0.002626 ] [ 0.5 0.832869 0.997374 ] [ 0 0.838181 0.25 ] [ 0.5 0.167131 0.497374 ] [ 0.5 0.832869 0.502626 ] [ 0.5 0.661819 0.75 ] [ 0 0.667131 0.002626 ] [ 0 0.332869 0.997374 ] [ 0.5 0.338181 0.25 ] [ 0 0.667131 0.497374 ] [ 0 0.332869 0.502626 ] [ 0.5 0.007715 0.75 ] [ 0 0 0 ] [ 0.5 0.992285 0.25 ] [ 0 0 0.5 ] [ 0 0.507715 0.75 ] [ 0.5 0.5 0 ] [ 0 0.492285 0.25 ] [ 0.5 0.5 0.5 ] [ 0.246633 0.246074 0.876518 ] [ 0.753367 0.246074 0.876518 ] [ 0.753367 0.753926 0.123482 ] [ 0.246633 0.753926 0.123482 ] [ 0.753367 0.753926 0.376518 ] [ 0.246633 0.246074 0.623482 ] [ 0.246633 0.753926 0.376518 ] [ 0.753367 0.246074 0.623482 ] [ 0.746633 0.746074 0.876518 ] [ 0.253367 0.746074 0.876518 ] [ 0.253367 0.253926 0.123482 ] [ 0.746633 0.253926 0.123482 ] [ 0.253367 0.253926 0.376518 ] [ 0.746633 0.746074 0.623482 ] [ 0.746633 0.253926 0.376518 ] [ 0.253367 0.746074 0.623482 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "I" "I" "I" "I" "I" "I" "I" "I" "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" 5.64033544 "source-unit" "angstrom" } "b" { "source-value" 13.6075106 "source-unit" "angstrom" } "c" { "source-value" 11.26355844 "source-unit" "angstrom" } }