[ { "property-id" "tag:staff@noreply.openkim.org,2014-05-21:property/elastic-constants-isothermal-cubic-crystal-npt" "instance-id" 1 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" 4.634749226272106 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.634749226272106e-10 } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.25 0.25 0.25 ] [ 0.0 0.5 0.5 ] [ 0.25 0.75 0.75 ] [ 0.5 0.0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.5 0.5 0.0 ] [ 0.75 0.75 0.25 ] ] } "space-group" { "source-value" "Fd-3m" } "temperature" { "source-value" 0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "c11" { "source-value" -10551552.290292474 "source-unit" "GPa" "source-std-uncert-value" 0.007335947913080127 "si-unit" "kg / m s^2" "si-value" -1.055155229029247e+16 } "c12" { "source-value" 646.0193393441929 "source-unit" "GPa" "source-std-uncert-value" 0.00518728636257068 "si-unit" "kg / m s^2" "si-value" 646019339344.1929 } "c44" { "source-value" -3956936.91997543 "source-unit" "GPa" "source-std-uncert-value" 0.00183398912667178 "si-unit" "kg / m s^2" "si-value" -3956936919975430.0 } "excess" { "source-value" 7977.62646920691 "source-unit" "GPa" "source-std-uncert-value" 0.0025936431855076453 "si-unit" "kg / m s^2" "si-value" 7977626469206.91 } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "instance-id" 2 "short-name" { "source-value" [ "diamond" ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" ] } "a" { "source-value" 4.634749226272106 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.634749226272106e-10 } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.25 0.25 0.25 ] [ 0.0 0.5 0.5 ] [ 0.25 0.75 0.75 ] [ 0.5 0.0 0.5 ] [ 0.75 0.25 0.75 ] [ 0.5 0.5 0.0 ] [ 0.75 0.75 0.25 ] ] } "space-group" { "source-value" "Fd-3m" } "temperature" { "source-value" 0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "isothermal-bulk-modulus" { "source-value" -3516753.4172045947 "source-unit" "GPa" "source-std-uncert-value" 0.004235404887016531 "si-unit" "kg / m s^2" "si-value" -3516753417204594.0 } } ]