[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_cI16_206_c" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 6.564201599540277 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.564201599540277e-10 } "parameter-names" { "source-value" [ "x1" ] } "parameter-values" { "source-value" [ 0.8879081600694774 ] } "short-name" { "source-value" [ "BC8 (Si) Structure" ] } "library-prototype-label" { "source-value" "A_cI16_206_c-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_447625048797_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 213.6631337090705 44.49391775673925 70.54764828180868 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.05268549706097906 0.08791877616808425 0.012520932524372452 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 213663133709.0705 44493917756.73925 70547648281.80867 ] } "elasticity-matrix-raw" { "source-value" [ [ 213.66292715406152 44.49392057713729 44.49391679171438 -1.4455926201243427e-05 -2.5151794922214405e-06 1.4649755747306114e-05 ] [ 44.49392057713729 213.66364810445643 44.49391590136609 8.23717930740826e-06 -3.10851412988493e-05 3.206489547834506e-05 ] [ 44.49391679171438 44.49391590136609 213.66282586869363 5.130355716392994e-05 7.115295353090933e-07 6.2142436697190146e-06 ] [ -1.4455926201243427e-05 8.23717930740826e-06 5.130355716392994e-05 70.5476811576201 1.166356833626285e-06 -2.75303833768253e-06 ] [ -2.5151794922214405e-06 -3.10851412988493e-05 7.115295353090933e-07 1.166356833626285e-06 70.54770254598344 -1.2050913013753519e-05 ] [ 1.4649755747306114e-05 3.206489547834506e-05 6.2142436697190146e-06 -2.75303833768253e-06 -1.2050913013753519e-05 70.54756114182246 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.09146138479198564 0.1523372891078444 0.1522527630129069 2.43513433339379e-05 1.0714491327334152e-05 9.417579418418585e-05 ] [ 0.1523372891078444 0.09074298250835666 0.1522492933587934 6.585058913789311e-05 0.00016516669514374816 6.54687590316072e-05 ] [ 0.1522527630129069 0.1522492933587934 0.09155534185661869 6.791876167987959e-05 4.4222197207443536e-05 2.2443716400089352e-05 ] [ 2.43513433339379e-05 6.585058913789311e-05 6.791876167987959e-05 0.021684810125953555 2.314118171982022e-05 9.746428047809784e-06 ] [ 1.0714491327334152e-05 0.00016516669514374816 4.4222197207443536e-05 2.314118171982022e-05 0.021703477329220185 2.6274842296195407e-05 ] [ 9.417579418418585e-05 6.54687590316072e-05 2.2443716400089352e-05 9.746428047809784e-06 2.6274842296195407e-05 0.021672375115348086 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 213662927154.0615 44493920577.13729 44493916791.71439 -14455.92620124343 -2515.17949222144 14649.75574730611 ] [ 44493920577.13729 213663648104.4564 44493915901.36609 8237.17930740826 -31085.1412988493 32064.89547834506 ] [ 44493916791.71439 44493915901.36609 213662825868.6936 51303.55716392995 711.5295353090933 6214.243669719014 ] [ -14455.92620124343 8237.17930740826 51303.55716392995 70547681157.6201 1166.356833626285 -2753.03833768253 ] [ -2515.17949222144 -31085.1412988493 711.5295353090933 1166.356833626285 70547702545.98344 -12050.91301375352 ] [ 14649.75574730611 32064.89547834506 6214.243669719014 -2753.03833768253 -12050.91301375352 70547561141.82245 ] ] } "elasticity-matrix" { "source-value" [ [ 213.6631337090705 44.49391775673925 44.49391775673925 -3.4222045773555715e-16 -1.0796385245466069e-16 1.5354044797946741e-15 ] [ 44.49391775673925 213.6631337090705 44.49391775673925 -1.5354044797946741e-15 -9.420095919707119e-33 1.5354044797946741e-15 ] [ 44.49391775673925 44.49391775673925 213.6631337090705 -1.5354044797946741e-15 1.0796385245466069e-16 3.4222045773555715e-16 ] [ -3.4222045773555715e-16 -1.5354044797946741e-15 -1.5354044797946741e-15 70.54764828180868 5.426100848022283e-16 -5.134065699520752e-33 ] [ -1.0796385245466069e-16 -9.420095919707119e-33 1.0796385245466069e-16 5.426100848022283e-16 70.54764828180868 -5.426100848022283e-16 ] [ 1.5354044797946741e-15 1.5354044797946741e-15 3.4222045773555715e-16 -5.134065699520752e-33 -5.426100848022283e-16 70.54764828180868 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.05268549706097906 0.08791877616808425 0.08791877616808425 6.762183538947764e-19 4.0576351965334543e-19 4.0576351965334543e-19 ] [ 0.08791877616808425 0.05268549706097906 0.08791877616808425 4.0576351965334543e-19 1.357052995387563e-36 4.0576351965334543e-19 ] [ 0.08791877616808425 0.08791877616808425 0.05268549706097906 4.0576351965334543e-19 4.0576351965334543e-19 6.762183538947764e-19 ] [ 6.762183538947764e-19 4.0576351965334543e-19 4.0576351965334543e-19 0.012520932524372452 9.630348316805057e-20 3.9778590806770076e-36 ] [ 4.0576351965334543e-19 1.357052995387563e-36 4.0576351965334543e-19 9.630348316805057e-20 0.012520932524372452 9.630348316805057e-20 ] [ 4.0576351965334543e-19 4.0576351965334543e-19 6.762183538947764e-19 3.9778590806770076e-36 9.630348316805057e-20 0.012520932524372452 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 213663133709.0705 44493917756.73925 44493917756.73925 -3.422204577355571e-07 -1.079638524546607e-07 1.535404479794674e-06 ] [ 44493917756.73925 213663133709.0705 44493917756.73925 -1.535404479794674e-06 -9.420095919707119e-24 1.535404479794674e-06 ] [ 44493917756.73925 44493917756.73925 213663133709.0705 -1.535404479794674e-06 1.079638524546607e-07 3.422204577355571e-07 ] [ -3.422204577355571e-07 -1.535404479794674e-06 -1.535404479794674e-06 70547648281.80867 5.426100848022282e-07 -5.134065699520752e-24 ] [ -1.079638524546607e-07 -9.420095919707119e-24 1.079638524546607e-07 5.426100848022282e-07 70547648281.80867 -5.426100848022282e-07 ] [ 1.535404479794674e-06 1.535404479794674e-06 3.422204577355571e-07 -5.134065699520752e-24 -5.426100848022282e-07 70547648281.80867 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } "distance-to-isotropy" { "source-value" 0.19878381684873273 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_cI16_206_c" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 6.564201599540277 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.564201599540277e-10 } "parameter-names" { "source-value" [ "x1" ] } "parameter-values" { "source-value" [ 0.8879081600694774 ] } "short-name" { "source-value" [ "BC8 (Si) Structure" ] } "library-prototype-label" { "source-value" "A_cI16_206_c-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_447625048797_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 100.88365640724172 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 100883656407.2417 } } ]