[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B3_hR5_166_c_ac" } "stoichiometric-species" { "source-value" [ "Al" "Li" ] } "a" { "source-value" 4.8363355 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8363355e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" ] } "parameter-values" { "source-value" [ 3.3265796 0.15462301 0.70144236 ] } "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_401052630781_002-and-MO_971738391444_001-1711124027-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 32.31461365362756 12.351564001098597 5.93159143526647 -2.806220611599381 48.060725073959475 5.986266358865594 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0017717081453335396 0.001506566567490833 0.003972481553905976 0.00023127194411974678 2.1791507044331193e-05 7.150968512296609e-05 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 32314613653.62756 12351564001.0986 5931591435.26647 -2806220611.599381 48060725073.95947 5986266358.865594 ] } "elasticity-matrix-raw" { "source-value" [ [ 32.31461365362756 12.351564001098597 5.93159143526647 -2.806220611599381 -1.804850768006997e-05 9.773228863644647e-08 ] [ 12.351564001098597 32.31457074098276 5.9316275210854625 2.8062561296108623 -4.654717675915219e-06 1.582109885048355e-08 ] [ 5.93159143526647 5.9316275210854625 48.060725073959475 3.848464835241414e-06 -6.082469792537329e-07 -1.4047672235629723e-07 ] [ -2.806220611599381 2.8062561296108623 3.848464835241414e-06 5.986266358865594 -1.1185391193489974e-08 2.0537251006787676e-08 ] [ -1.804850768006997e-05 -4.654717675915219e-06 -6.082469792537329e-07 -1.1185391193489974e-08 5.986263291415414 -2.806238902242735 ] [ 9.773228863644647e-08 1.582109885048355e-08 -1.4047672235629723e-07 2.0537251006787676e-08 -2.806238902242735 9.981437188934695 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0017717081453335396 0.001506566567490833 0.003972481553905976 0.00023127194411974678 7.38133343122975e-05 1.9523648983501343e-07 ] [ 0.001506566567490833 0.0014004811477969694 0.004780577699301122 8.016924791374907e-05 6.029970524482996e-06 3.697660058192097e-06 ] [ 0.003972481553905976 0.004780577699301122 2.1791507044331193e-05 0.0006763900787975146 3.98942719032336e-06 2.0646387672689175e-06 ] [ 0.00023127194411974678 8.016924791374907e-05 0.0006763900787975146 7.150968512296609e-05 1.7099329360478854e-07 1.3775212250521063e-06 ] [ 7.38133343122975e-05 6.029970524482996e-06 3.98942719032336e-06 1.7099329360478854e-07 8.729614736625593e-05 4.8405909729169005e-05 ] [ 1.9523648983501343e-07 3.697660058192097e-06 2.0646387672689175e-06 1.3775212250521063e-06 4.8405909729169005e-05 0.00017694908310352515 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 32314613653.62756 12351564001.0986 5931591435.26647 -2806220611.599381 -18048.50768006997 97.73228863644647 ] [ 12351564001.0986 32314570740.98276 5931627521.085463 2806256129.610862 -4654.717675915219 15.82109885048355 ] [ 5931591435.26647 5931627521.085463 48060725073.95947 3848.464835241414 -608.2469792537329 -140.4767223562972 ] [ -2806220611.599381 2806256129.610862 3848.464835241414 5986266358.865594 -11.18539119348997 20.53725100678768 ] [ -18048.50768006997 -4654.717675915219 -608.2469792537329 -11.18539119348997 5986263291.415414 -2806238902.242735 ] [ 97.73228863644647 15.82109885048355 -140.4767223562972 20.53725100678768 -2806238902.242735 9981437188.934694 ] ] } "elasticity-matrix" { "source-value" [ [ 0.20169195601850815 0.07709239943178801 0.037022082074226643 -0.017515051556539235 0.0 0.0 ] [ 0.07709239943178801 0.20169195601850815 0.037022082074226643 0.017515051556539235 0.0 0.0 ] [ 0.037022082074226643 0.037022082074226643 0.2999714541456844 0.0 0.0 0.0 ] [ -0.017515051556539235 0.017515051556539235 0.0 0.03736333610882755 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.03736333610882755 -0.017515051556539235 ] [ 0.0 0.0 0.0 0.0 -0.017515051556539235 0.062299778293360066 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 201691956.0185081 77092399.43178801 37022082.07422664 -17515051.55653923 0.0 0.0 ] [ 77092399.43178801 201691956.0185081 37022082.07422664 17515051.55653923 0.0 0.0 ] [ 37022082.07422664 37022082.07422664 299971454.1456844 0.0 0.0 0.0 ] [ -17515051.55653923 17515051.55653923 0.0 37363336.10882755 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 37363336.10882755 -17515051.55653923 ] [ 0.0 0.0 0.0 0.0 -17515051.55653923 62299778.29336006 ] ] } "distance-to-isotropy" { "source-value" 1.287336424238456 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B3_hR5_166_c_ac" } "stoichiometric-species" { "source-value" [ "Al" "Li" ] } "a" { "source-value" 4.8363355 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8363355e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" ] } "parameter-values" { "source-value" [ 3.3265796 0.15462301 0.70144236 ] } "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_401052630781_002-and-MO_971738391444_001-1711124027-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 17.7370506286189 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 17737050628.6189 } } ]