{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.536118 0.25 0.147354 ] [ 0.036118 0.75 0.352646 ] [ 0.963882 0.25 0.647354 ] [ 0.463882 0.75 0.852646 ] [ 0.535853 0.75 0.183045 ] [ 0.035853 0.25 0.316955 ] [ 0.964147 0.75 0.683045 ] [ 0.464147 0.25 0.816955 ] [ 0.219365 0.75 0.162864 ] [ 0.660183 0.949726 0.110729 ] [ 0.660183 0.550274 0.110729 ] [ 0.117417 0.25 0.157521 ] [ 0.617417 0.75 0.342479 ] [ 0.160183 0.050274 0.389271 ] [ 0.160183 0.449726 0.389271 ] [ 0.719365 0.25 0.337136 ] [ 0.280635 0.75 0.662864 ] [ 0.839817 0.949726 0.610729 ] [ 0.839817 0.550274 0.610729 ] [ 0.382583 0.25 0.657521 ] [ 0.882583 0.75 0.842479 ] [ 0.339817 0.449726 0.889271 ] [ 0.339817 0.050274 0.889271 ] [ 0.780635 0.25 0.837136 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "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" 4.85518149 "source-unit" "angstrom" } "b" { "source-value" 6.2241718 "source-unit" "angstrom" } "c" { "source-value" 9.51371861 "source-unit" "angstrom" } }