{ "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" [ [ 0.247033 0.286647 0.323961 ] [ 0.752967 0.713353 0.323961 ] [ 0.5 0 0.033357 ] [ 0 0.5 0.966643 ] [ 0.747033 0.213353 0.676039 ] [ 0.252967 0.786647 0.676039 ] [ 0 0.5 0.566627 ] [ 0.5 0 0.433373 ] [ 0 0 0.033216 ] [ 0.5 0.5 0.966784 ] [ 0.764545 0.300594 0.259636 ] [ 0.264545 0.199406 0.740364 ] [ 0.235455 0.699406 0.259636 ] [ 0.735455 0.800594 0.740364 ] [ 0.044688 0.80361 0.168806 ] [ 0.171494 0.588381 0.441485 ] [ 0.797192 0.958796 0.894201 ] [ 0.202808 0.041204 0.894201 ] [ 0.41591 0.838305 0.29428 ] [ 0.455312 0.30361 0.831194 ] [ 0.955312 0.19639 0.168806 ] [ 0.328506 0.088381 0.558515 ] [ 0.08409 0.338305 0.70572 ] [ 0.671494 0.911619 0.558515 ] [ 0.544688 0.69639 0.831194 ] [ 0.828506 0.411619 0.441485 ] [ 0.297192 0.541204 0.105799 ] [ 0.58409 0.161695 0.29428 ] [ 0.702808 0.458796 0.105799 ] [ 0.91591 0.661695 0.70572 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Be" "Be" "Al" "Al" "Si" "Si" "Si" "Si" "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" 6.93183895 "source-unit" "angstrom" } "b" { "source-value" 7.26002014 "source-unit" "angstrom" } "c" { "source-value" 7.37408271 "source-unit" "angstrom" } }