[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Co" "Ti" ] } "a" { "source-value" 6.801200000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.801200000000001e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_357891116361_002-and-MO_870117231765_000-1713904359-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 229.05585687124452 121.96439229734303 79.84251608008915 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.003226613851777849 0.0010590133213655235 0.0032448014705987872 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 229055856871.2445 121964392297.343 79842516080.08916 ] } "elasticity-matrix-raw" { "source-value" [ [ 229.05585687124452 121.96439229734303 121.96436978223623 0.00020367154898890918 0.0002423818317307381 -7.422368745280516e-05 ] [ 121.96439229734303 229.05585687124452 121.96439501683385 3.6084160264746775e-05 -2.4403251349352468e-05 0.00021567715332220286 ] [ 121.96436978223623 121.96439501683385 229.05585687124452 -3.540452661904199e-05 -1.007147738005619e-07 -0.00046298727834957976 ] [ 0.00020367154898890918 3.6084160264746775e-05 -3.540452661904199e-05 79.84251608008915 0.00021941457485768126 0.00030812909945054933 ] [ 0.0002423818317307381 -2.4403251349352468e-05 -1.007147738005619e-07 0.00021941457485768126 79.84251970278966 9.03613799398635e-05 ] [ -7.422368745280516e-05 0.00021567715332220286 -0.00046298727834957976 0.00030812909945054933 9.03613799398635e-05 79.84252289712799 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.003226613851777849 0.0010590133213655235 0.0008710378481290734 0.0005917549614489119 0.000630513266430687 0.0018968842283787818 ] [ 0.0010590133213655235 0.003226613851777849 0.0010003554248703727 0.0003167689285523459 0.001150532081180805 0.0003432664173063987 ] [ 0.0008710378481290734 0.0010003554248703727 0.003226613851777849 0.00024512594496184083 0.0004603901096511156 0.000894614901901573 ] [ 0.0005917549614489119 0.0003167689285523459 0.00024512594496184083 0.0032448014705987872 0.0002977149309159851 0.00047174675671455456 ] [ 0.000630513266430687 0.001150532081180805 0.0004603901096511156 0.0002977149309159851 0.002265626708344053 0.00036984300615155254 ] [ 0.0018968842283787818 0.0003432664173063987 0.000894614901901573 0.00047174675671455456 0.00036984300615155254 0.004128305359474523 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 229055856871.2445 121964392297.343 121964369782.2362 203671.5489889092 242381.8317307381 -74223.68745280516 ] [ 121964392297.343 229055856871.2445 121964395016.8338 36084.16026474677 -24403.25134935247 215677.1533222029 ] [ 121964369782.2362 121964395016.8338 229055856871.2445 -35404.52661904199 -100.7147738005619 -462987.2783495798 ] [ 203671.5489889092 36084.16026474677 -35404.52661904199 79842516080.08916 219414.5748576813 308129.0994505493 ] [ 242381.8317307381 -24403.25134935247 -100.7147738005619 219414.5748576813 79842519702.78966 90361.3799398635 ] [ -74223.68745280516 215677.1533222029 -462987.2783495798 308129.0994505493 90361.3799398635 79842522897.12799 ] ] } "elasticity-matrix" { "source-value" [ [ 1.429654220998882 0.7612418675566722 0.7612418675566722 0.0 0.0 0.0 ] [ 0.7612418675566722 1.429654220998882 0.7612418675566722 0.0 0.0 0.0 ] [ 0.7612418675566722 0.7612418675566722 1.429654220998882 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.49833779274735723 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.49833779274735723 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.49833779274735723 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1429654220.998882 761241867.5566722 761241867.5566722 0.0 0.0 0.0 ] [ 761241867.5566722 1429654220.998882 761241867.5566722 0.0 0.0 0.0 ] [ 761241867.5566722 761241867.5566722 1429654220.998882 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 498337792.7473572 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 498337792.7473572 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 498337792.7473572 ] ] } "distance-to-isotropy" { "source-value" 0.4376522649548483 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Co" "Ti" ] } "a" { "source-value" 6.801200000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.801200000000001e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_357891116361_002-and-MO_870117231765_000-1713904359-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 157.66154275601593 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 157661542756.0159 } } ]