{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmc2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.833798 0.107272 ] [ 0 0.001772 0.001641 ] [ 0 0.998228 0.501641 ] [ 0.5 0.166202 0.607272 ] [ 0 0.333798 0.107272 ] [ 0.5 0.501772 0.001641 ] [ 0.5 0.498228 0.501641 ] [ 0 0.666202 0.607272 ] [ 0.5 0.835547 0.506728 ] [ 0.5 0.164453 0.006728 ] [ 0 0.335547 0.506728 ] [ 0 0.664453 0.006728 ] [ 0.250473 0.914833 0.78664 ] [ 0.749527 0.914833 0.78664 ] [ 0 0.169403 0.783548 ] [ 0 0.830597 0.283548 ] [ 0.250473 0.085167 0.28664 ] [ 0.749527 0.085167 0.28664 ] [ 0.750473 0.414833 0.78664 ] [ 0.249527 0.414833 0.78664 ] [ 0.5 0.669403 0.783548 ] [ 0.5 0.330597 0.283548 ] [ 0.750473 0.585167 0.28664 ] [ 0.249527 0.585167 0.28664 ] [ 0.237481 0.921565 0.394644 ] [ 0.5 0.982438 0.669455 ] [ 0.5 0.842906 0.894945 ] [ 0 0.989362 0.688356 ] [ 0 0.010638 0.188356 ] [ 0.762519 0.921565 0.394644 ] [ 0.274013 0.760737 0.668241 ] [ 0.725987 0.760737 0.668241 ] [ 0 0.839874 0.898287 ] [ 0 0.160126 0.398287 ] [ 0.274013 0.239263 0.168241 ] [ 0.725987 0.239263 0.168241 ] [ 0.5 0.157094 0.394945 ] [ 0.237481 0.078435 0.894644 ] [ 0.5 0.017562 0.169455 ] [ 0.762519 0.078435 0.894644 ] [ 0.737481 0.421565 0.394644 ] [ 0 0.482438 0.669455 ] [ 0 0.342906 0.894945 ] [ 0.5 0.489362 0.688356 ] [ 0.5 0.510638 0.188356 ] [ 0.262519 0.421565 0.394644 ] [ 0.774013 0.260737 0.668241 ] [ 0.225987 0.260737 0.668241 ] [ 0.5 0.339874 0.898287 ] [ 0.5 0.660126 0.398287 ] [ 0.774013 0.739263 0.168241 ] [ 0.225987 0.739263 0.168241 ] [ 0 0.657094 0.394945 ] [ 0.737481 0.578435 0.894644 ] [ 0 0.517562 0.169455 ] [ 0.262519 0.578435 0.894644 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.64094578 "source-unit" "angstrom" } "b" { "source-value" 9.96287241 "source-unit" "angstrom" } "c" { "source-value" 9.29208678 "source-unit" "angstrom" } }