{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P22_12_1" } "basis-atom-coordinates" { "source-value" [ [ 0.576038 0 0.5 ] [ 0.423962 0.5 0 ] [ 0.256532 0 0 ] [ 0.743468 0.5 0.5 ] [ 0.239121 0.716645 0.346098 ] [ 0.239121 0.283355 0.653902 ] [ 0.760879 0.783355 0.846098 ] [ 0.760879 0.216645 0.153902 ] [ 0.075289 0.525274 0.784608 ] [ 0.075289 0.474726 0.215392 ] [ 0.924711 0.025274 0.715392 ] [ 0.924711 0.974726 0.284608 ] [ 0.242806 0.460404 0.783489 ] [ 0.225281 0.912056 0.252672 ] [ 0.225281 0.087944 0.747328 ] [ 0.242806 0.539596 0.216511 ] [ 0.007253 0.302593 0.544071 ] [ 0.007253 0.697407 0.455929 ] [ 0.992747 0.802593 0.955929 ] [ 0.992747 0.197407 0.044071 ] [ 0.774719 0.587944 0.752672 ] [ 0.757194 0.960404 0.716511 ] [ 0.757194 0.039596 0.283489 ] [ 0.774719 0.412056 0.247328 ] [ 0.518567 0.791181 0.949503 ] [ 0.518567 0.208819 0.050497 ] [ 0.481433 0.291181 0.550497 ] [ 0.481433 0.708819 0.449503 ] ] } "species" { "source-value" [ "Li" "Li" "V" "V" "P" "P" "P" "P" "H" "H" "H" "H" "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" 5.39977309 "source-unit" "angstrom" } "b" { "source-value" 6.89585438 "source-unit" "angstrom" } "c" { "source-value" 7.9682802 "source-unit" "angstrom" } }