[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A16B7C6_cF116_225_2f_ad_e" } "stoichiometric-species" { "source-value" [ "Al" "Ni" "Ti" ] } "a" { "source-value" 12.2207 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.22207e-09 } "parameter-names" { "source-value" [ "x3" "x4" "x5" ] } "parameter-values" { "source-value" [ 0.68262825 0.8819413 0.66435326 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-1.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_710776990609_001-and-MO_870117231765_000-1713904350-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 99.60740793968613 69.82295204261167 28.658101050969965 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0638595049828676 0.5451559760903205 0.030177351674059577 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 99607407939.68613 69822952042.61168 28658101050.96996 ] } "elasticity-matrix-raw" { "source-value" [ [ 99.60740793968613 69.82295204261167 70.32186415895706 0.0010073293819153934 -0.06580133756530832 0.002564863596951979 ] [ 69.82295204261167 99.60067878760434 69.82359950350947 -0.0018689956096098062 -0.0125581900033115 0.006169711589833438 ] [ 70.32186415895706 69.82359950350947 99.4720778659749 -0.00011669762747796927 -0.0005679754832410856 0.0009289483643023114 ] [ 0.0010073293819153934 -0.0018689956096098062 -0.00011669762747796927 28.658101050969965 -0.00010599219603472847 3.0185518095694262e-05 ] [ -0.06580133756530832 -0.0125581900033115 -0.0005679754832410856 -0.00010599219603472847 28.65104173413899 9.821094596783532e-05 ] [ 0.002564863596951979 0.006169711589833438 0.0009289483643023114 3.0185518095694262e-05 9.821094596783532e-05 28.651973949715373 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0638595049828676 0.5451559760903205 0.5176561500061545 0.008405215819626074 0.06579404057946456 0.07865535566900912 ] [ 0.5451559760903205 0.060834515326577465 0.5485434017431549 0.004429815435437197 0.019861519474953675 0.06399671295535478 ] [ 0.5176561500061545 0.5485434017431549 0.18555311319866166 0.003665581725588323 0.003705342596734857 0.008307110627843712 ] [ 0.008405215819626074 0.004429815435437197 0.003665581725588323 0.030177351674059577 0.00595558343256288 0.00485980126434492 ] [ 0.06579404057946456 0.019861519474953675 0.003705342596734857 0.00595558343256288 0.012514698171341153 0.011301325999061492 ] [ 0.07865535566900912 0.06399671295535478 0.008307110627843712 0.00485980126434492 0.011301325999061492 0.025122130180432675 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 99607407939.68613 69822952042.61168 70321864158.95706 1007329.381915393 -65801337.56530832 2564863.596951979 ] [ 69822952042.61168 99600678787.60434 69823599503.50948 -1868995.609609806 -12558190.0033115 6169711.589833437 ] [ 70321864158.95706 69823599503.50948 99472077865.9749 -116697.6274779693 -567975.4832410855 928948.3643023113 ] [ 1007329.381915393 -1868995.609609806 -116697.6274779693 28658101050.96996 -105992.1960347285 30185.51809569426 ] [ -65801337.56530832 -12558190.0033115 -567975.4832410855 -105992.1960347285 28651041734.13899 98210.94596783533 ] [ 2564863.596951979 6169711.589833437 928948.3643023113 30185.51809569426 98210.94596783533 28651973949.71537 ] ] } "elasticity-matrix" { "source-value" [ [ 0.6217005456611274 0.4358005923700698 0.4358005923700698 0.0 0.0 0.0 ] [ 0.4358005923700698 0.6217005456611274 0.4358005923700698 0.0 0.0 0.0 ] [ 0.4358005923700698 0.4358005923700698 0.6217005456611274 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.17886979924011362 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.17886979924011362 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.17886979924011362 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 621700545.6611274 435800592.3700698 435800592.3700698 0.0 0.0 0.0 ] [ 435800592.3700698 621700545.6611274 435800592.3700698 0.0 0.0 0.0 ] [ 435800592.3700698 435800592.3700698 621700545.6611274 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 178869799.2401136 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 178869799.2401136 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 178869799.2401136 ] ] } "distance-to-isotropy" { "source-value" 0.7250923934255553 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A16B7C6_cF116_225_2f_ad_e" } "stoichiometric-species" { "source-value" [ "Al" "Ni" "Ti" ] } "a" { "source-value" 12.2207 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.22207e-09 } "parameter-names" { "source-value" [ "x3" "x4" "x5" ] } "parameter-values" { "source-value" [ 0.68262825 0.8819413 0.66435326 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-2.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_710776990609_001-and-MO_870117231765_000-1713904350-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 79.84580027520416 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 79845800275.20416 } } ]