[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cP72_223_jk_j" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 10.877500000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.08775e-09 } "parameter-names" { "source-value" [ "y1" "y2" "y3" "z3" ] } "parameter-values" { "source-value" [ 0.65672861 0.13672827 0.64709685 0.8047359 ] } "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_618280559399_002-and-SM_154093256665_000-1711749298-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 174.78295575492032 57.11534470309795 4.384106493115739 ] "source-unit" "GPa" "source-expand-uncert-value" [ 193.26154582603158 106.96087494715789 612.9322306654632 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 174782955754.9203 57115344703.09795 4384106493.11574 ] } "elasticity-matrix-raw" { "source-value" [ [ 174.78295575492032 57.11534470309795 54.69558041973815 -2.6116315252847015 1.032792919501163 6.509102159119894 ] [ 57.11534470309795 253.9571205135128 47.84514420332454 -0.4474673919038254 -0.4515971562809851 1.613980635215909 ] [ 54.69558041973815 47.84514420332454 262.1618519748337 -6.6965350542315 1.7206619448201863 3.867243247501005 ] [ -2.6116315252847015 -0.4474673919038254 -6.6965350542315 4.384106493115739 1.412284578169612 -0.9763478798680926 ] [ 1.032792919501163 -0.4515971562809851 1.7206619448201863 1.412284578169612 96.54623038930585 -0.7408111121599977 ] [ 6.509102159119894 1.613980635215909 3.867243247501005 -0.9763478798680926 -0.7408111121599977 61.32057178631759 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 193.26154582603158 106.96087494715789 14.827263911776665 41.558336550442455 17.43188816997803 22.300853878149574 ] [ 106.96087494715789 185.77455450998957 181.6684613383184 34.380620700810255 29.75529563291145 90.87812582153373 ] [ 14.827263911776665 181.6684613383184 81.84621962355114 41.82150914212217 261.83571372196036 287.8626717835901 ] [ 41.558336550442455 34.380620700810255 41.82150914212217 612.9322306654632 5.757029289527644 9.53404073721988 ] [ 17.43188816997803 29.75529563291145 261.83571372196036 5.757029289527644 74.95598461419051 20.188449949634236 ] [ 22.300853878149574 90.87812582153373 287.8626717835901 9.53404073721988 20.188449949634236 41.24384111229626 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 174782955754.9203 57115344703.09795 54695580419.73815 -2611631525.284701 1032792919.501163 6509102159.119894 ] [ 57115344703.09795 253957120513.5128 47845144203.32454 -447467391.9038254 -451597156.2809851 1613980635.215909 ] [ 54695580419.73815 47845144203.32454 262161851974.8337 -6696535054.2315 1720661944.820186 3867243247.501005 ] [ -2611631525.284701 -447467391.9038254 -6696535054.2315 4384106493.11574 1412284578.169612 -976347879.8680925 ] [ 1032792919.501163 -451597156.2809851 1720661944.820186 1412284578.169612 96546230389.30585 -740811112.1599977 ] [ 6509102159.119894 1613980635.215909 3867243247.501005 -976347879.8680925 -740811112.1599977 61320571786.3176 ] ] } "elasticity-matrix" { "source-value" [ [ 1.090909413393185 0.3564859451923539 0.3564859451923539 0.0 0.0 0.0 ] [ 0.3564859451923539 1.090909413393185 0.3564859451923539 0.0 0.0 0.0 ] [ 0.3564859451923539 0.3564859451923539 1.090909413393185 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.027363440685625934 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.027363440685625934 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.027363440685625934 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1090909413.393185 356485945.1923539 356485945.1923539 0.0 0.0 0.0 ] [ 356485945.1923539 1090909413.393185 356485945.1923539 0.0 0.0 0.0 ] [ 356485945.1923539 356485945.1923539 1090909413.393185 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 27363440.68562593 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 27363440.68562593 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 27363440.68562593 ] ] } "distance-to-isotropy" { "source-value" 2.709248139327969 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cP72_223_jk_j" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 10.877500000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.08775e-09 } "parameter-names" { "source-value" [ "y1" "y2" "y3" "z3" ] } "parameter-values" { "source-value" [ 0.65672861 0.13672827 0.64709685 0.8047359 ] } "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_618280559399_002-and-SM_154093256665_000-1711749298-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 106.79184333983541 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 106791843339.8354 } } ]