{ "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" [ [ 0.407154 0.415634 0.869644 ] [ 0.592846 0.915634 0.130356 ] [ 0.407154 0.084366 0.869644 ] [ 0.907154 0.415634 0.630356 ] [ 0.907154 0.084366 0.630356 ] [ 0.592846 0.584366 0.130356 ] [ 0.092846 0.584366 0.369644 ] [ 0.092846 0.915634 0.369644 ] [ 0.344623 0.9559 0.621774 ] [ 0.531341 0.75 0.380325 ] [ 0.655377 0.4559 0.378226 ] [ 0.844623 0.9559 0.878226 ] [ 0.344623 0.5441 0.621774 ] [ 0.031341 0.75 0.119675 ] [ 0.968659 0.25 0.880325 ] [ 0.155377 0.4559 0.121774 ] [ 0.468659 0.25 0.619675 ] [ 0.155377 0.0441 0.121774 ] [ 0.655377 0.0441 0.378226 ] [ 0.844623 0.5441 0.878226 ] [ 0.352661 0.75 0.904403 ] [ 0.852661 0.75 0.595597 ] [ 0.647339 0.25 0.095597 ] [ 0.147339 0.25 0.404403 ] [ 0.173662 0.500661 0.527796 ] [ 0.173662 0.999339 0.527796 ] [ 0.053846 0.25 0.527527 ] [ 0.228219 0.458197 0.719339 ] [ 0.215464 0.25 0.911315 ] [ 0.923683 0.873505 0.662067 ] [ 0.784536 0.75 0.088685 ] [ 0.076317 0.373505 0.337933 ] [ 0.616487 0.75 0.58384 ] [ 0.673662 0.999339 0.972204 ] [ 0.474692 0.931107 0.401098 ] [ 0.728219 0.458197 0.780661 ] [ 0.525308 0.068893 0.598902 ] [ 0.728219 0.041803 0.780661 ] [ 0.673662 0.500661 0.972204 ] [ 0.553846 0.25 0.972473 ] [ 0.326338 0.000661 0.027796 ] [ 0.771781 0.958197 0.280661 ] [ 0.486085 0.25 0.757775 ] [ 0.271781 0.958197 0.219339 ] [ 0.228219 0.041803 0.719339 ] [ 0.715464 0.25 0.588685 ] [ 0.446154 0.75 0.027527 ] [ 0.525308 0.431107 0.598902 ] [ 0.025308 0.068893 0.901098 ] [ 0.116487 0.75 0.91616 ] [ 0.576317 0.373505 0.162067 ] [ 0.826338 0.000661 0.472204 ] [ 0.076317 0.126495 0.337933 ] [ 0.923683 0.626495 0.662067 ] [ 0.423683 0.873505 0.837933 ] [ 0.474692 0.568893 0.401098 ] [ 0.513915 0.75 0.242225 ] [ 0.326338 0.499339 0.027796 ] [ 0.284536 0.75 0.411315 ] [ 0.271781 0.541803 0.219339 ] [ 0.383513 0.25 0.41616 ] [ 0.576317 0.126495 0.162067 ] [ 0.883513 0.25 0.08384 ] [ 0.771781 0.541803 0.280661 ] [ 0.974692 0.568893 0.098902 ] [ 0.974692 0.931107 0.098902 ] [ 0.423683 0.626495 0.837933 ] [ 0.013915 0.75 0.257775 ] [ 0.946154 0.75 0.472473 ] [ 0.826338 0.499339 0.472204 ] [ 0.025308 0.431107 0.901098 ] [ 0.986085 0.25 0.742225 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "La" "La" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Te" "Mo" "Mo" "Mo" "Mo" "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" "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" 7.48331927 "source-unit" "angstrom" } "b" { "source-value" 11.82914638 "source-unit" "angstrom" } "c" { "source-value" 13.71221904 "source-unit" "angstrom" } }