[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_oC4_63_c" } "stoichiometric-species" { "source-value" [ "U" ] } "a" { "source-value" 2.7205 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.7205e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" ] } "parameter-values" { "source-value" [ 2.3454512 1.7858482 0.092502488 ] } "library-prototype-label" { "source-value" "A_oC4_63_c-001" } "short-name" { "source-value" [ "alpha-Uranium" ] } "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_887542734081_002-and-MO_399431830125_002-1715980469-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 436.1553057710484 75.67163809986629 19.31979253511694 210.56163646656776 84.24021285022212 281.9454314649023 88.73736762311988 41.68684323933288 58.95662258202817 ] "source-unit" "GPa" "source-expand-uncert-value" [ 6.958485385573089e-05 0.0037303883838756442 0.041311776479480034 0.010191728253593539 0.06415564490983056 0.00016722860756325332 2.4471013527033504e-05 6.211821232417181e-06 0.0013848310439803263 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 436155305771.0484 75671638099.86629 19319792535.11694 210561636466.5677 84240212850.22212 281945431464.9023 88737367623.11987 41686843239.33288 58956622582.02817 ] } "elasticity-matrix-raw" { "source-value" [ [ 436.1553057710484 75.67163809986629 19.31979253511694 -1.2472894421465047e-06 -2.2016652036191892e-05 3.421644345472188e-05 ] [ 75.67163809986629 210.56163646656776 84.24021285022212 -0.00022137311588613068 -0.000521861091920028 2.0160928917437433e-05 ] [ 19.31979253511694 84.24021285022212 281.9454314649023 -9.838432110333051e-06 -2.838535593414435e-06 -4.590132728408531e-06 ] [ -1.2472894421465047e-06 -0.00022137311588613068 -9.838432110333051e-06 88.73736762311988 -1.1864739926306492e-06 -6.058542672518256e-06 ] [ -2.2016652036191892e-05 -0.000521861091920028 -2.838535593414435e-06 -1.1864739926306492e-06 41.68684323933288 4.6878450898945386e-05 ] [ 3.421644345472188e-05 2.0160928917437433e-05 -4.590132728408531e-06 -6.058542672518256e-06 4.6878450898945386e-05 58.95662258202817 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 6.958485385573089e-05 0.0037303883838756442 0.041311776479480034 0.00032862867695228863 2.1969135426491435e-05 5.1608296274337554e-05 ] [ 0.0037303883838756442 0.010191728253593539 0.06415564490983056 0.00020663586976450292 0.0005335290584298006 2.270904013636737e-05 ] [ 0.041311776479480034 0.06415564490983056 0.00016722860756325332 3.725225865667302e-05 4.3835944665005884e-05 5.905319904658943e-05 ] [ 0.00032862867695228863 0.00020663586976450292 3.725225865667302e-05 2.4471013527033504e-05 4.99784396896002e-05 4.579364479335266e-05 ] [ 2.1969135426491435e-05 0.0005335290584298006 4.3835944665005884e-05 4.99784396896002e-05 6.211821232417181e-06 4.337858566989119e-05 ] [ 5.1608296274337554e-05 2.270904013636737e-05 5.905319904658943e-05 4.579364479335266e-05 4.337858566989119e-05 0.0013848310439803263 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 436155305771.0484 75671638099.86629 19319792535.11694 -1247.289442146505 -22016.65203619189 34216.44345472188 ] [ 75671638099.86629 210561636466.5677 84240212850.22212 -221373.1158861307 -521861.091920028 20160.92891743743 ] [ 19319792535.11694 84240212850.22212 281945431464.9023 -9838.432110333051 -2838.535593414435 -4590.132728408531 ] [ -1247.289442146505 -221373.1158861307 -9838.432110333051 88737367623.11987 -1186.473992630649 -6058.542672518256 ] [ -22016.65203619189 -521861.091920028 -2838.535593414435 -1186.473992630649 41686843239.33288 46878.45089894538 ] [ 34216.44345472188 20160.92891743743 -4590.132728408531 -6058.542672518256 46878.45089894538 58956622582.02817 ] ] } "elasticity-matrix" { "source-value" [ [ 2.7222673212724016 0.47230521977085066 0.12058466141810362 0.0 0.0 0.0 ] [ 0.47230521977085066 1.3142223755669957 0.5257860572710095 0.0 0.0 0.0 ] [ 0.12058466141810362 0.5257860572710095 1.7597649834892803 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.5538550898265603 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.260188812507561 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.3679782978769838 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2722267321.272401 472305219.7708507 120584661.4181036 0.0 0.0 0.0 ] [ 472305219.7708507 1314222375.566996 525786057.2710094 0.0 0.0 0.0 ] [ 120584661.4181036 525786057.2710094 1759764983.48928 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 553855089.8265603 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 260188812.507561 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 367978297.8769838 ] ] } "distance-to-isotropy" { "source-value" 1.100250537477344 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_oC4_63_c" } "stoichiometric-species" { "source-value" [ "U" ] } "a" { "source-value" 2.7205 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.7205e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" ] } "parameter-values" { "source-value" [ 2.3454512 1.7858482 0.092502488 ] } "library-prototype-label" { "source-value" "A_oC4_63_c-001" } "short-name" { "source-value" [ "alpha-Uranium" ] } "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_887542734081_002-and-MO_399431830125_002-1715980469-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 137.20275326038262 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 137202753260.3826 } } ]