{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnb" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.983982 0.25 0.726497 ] [ 0.516018 0.25 0.226497 ] [ 0.483982 0.75 0.773503 ] [ 0.016018 0.75 0.273503 ] [ 0.425264 0.25 0.908731 ] [ 0.074736 0.25 0.408731 ] [ 0.925264 0.75 0.591269 ] [ 0.574736 0.75 0.091269 ] [ 0.278002 0.030721 0.835018 ] [ 0.221998 0.030721 0.335018 ] [ 0.210897 0.25 0.556807 ] [ 0.773082 0.25 0.905456 ] [ 0.726918 0.25 0.405456 ] [ 0.289103 0.25 0.056807 ] [ 0.278002 0.469279 0.835018 ] [ 0.221998 0.469279 0.335018 ] [ 0.721998 0.530721 0.164982 ] [ 0.778002 0.530721 0.664982 ] [ 0.789103 0.75 0.443193 ] [ 0.710897 0.75 0.943193 ] [ 0.273082 0.75 0.594544 ] [ 0.226918 0.75 0.094544 ] [ 0.778002 0.969279 0.664982 ] [ 0.721998 0.969279 0.164982 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "V" "V" "V" "V" "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" 5.01490307 "source-unit" "angstrom" } "b" { "source-value" 6.3001943 "source-unit" "angstrom" } "c" { "source-value" 10.80657675 "source-unit" "angstrom" } }