[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP3_191_c_b" } "stoichiometric-species" { "source-value" [ "B" "Zr" ] } "a" { "source-value" 3.1321 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.1321e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.0945053 ] } "library-prototype-label" { "source-value" "AB2_hP3_191_a_d-001" } "short-name" { "source-value" [ "Hexagonal omega" ] } "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_152458402435_002-and-MO_728716510644_000-1711749933-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 586.6349744762177 233.69464100434624 410.51343929703904 862.6667948502495 371.2129088573645 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0010339344545684213 0.001196435544415643 0.001027910814991932 0.00010523581268973898 0.00013104384325108732 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 586634974476.2178 233694641004.3463 410513439297.0391 862666794850.2495 371212908857.3645 ] } "elasticity-matrix-raw" { "source-value" [ [ 586.6349744762177 233.69464100434624 410.51343929703904 6.959815720559244e-05 2.0162549890722347e-06 4.1588836818009817e-08 ] [ 233.69464100434624 586.6325120242269 410.5133956508025 -9.582587793358678e-05 -2.409477456804861e-06 0.00010603259293760477 ] [ 410.51343929703904 410.5133956508025 862.6667948502495 2.0359341866045983e-05 3.6800506363100283e-06 -5.7178676806091653e-05 ] [ 6.959815720559244e-05 -9.582587793358678e-05 2.0359341866045983e-05 371.2129088573645 1.789695021413083e-06 -6.54321054950882e-06 ] [ 2.0162549890722347e-06 -2.409477456804861e-06 3.6800506363100283e-06 1.789695021413083e-06 371.2129269982935 9.610155652790156e-06 ] [ 4.1588836818009817e-08 0.00010603259293760477 -5.7178676806091653e-05 -6.54321054950882e-06 9.610155652790156e-06 176.4700994789345 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0010339344545684213 0.001196435544415643 0.001027910814991932 5.7164611487456777e-05 0.0001717290757521283 0.00045994460449952926 ] [ 0.001196435544415643 0.0012443813370679661 8.984987474254533e-05 7.822716307062625e-05 0.0005137746891961308 0.00039580101814824846 ] [ 0.001027910814991932 8.984987474254533e-05 0.00010523581268973898 0.00025552284502410657 0.0001475678874031789 0.00010274630126363633 ] [ 5.7164611487456777e-05 7.822716307062625e-05 0.00025552284502410657 0.00013104384325108732 0.00012329616975562317 6.67722915069785e-06 ] [ 0.0001717290757521283 0.0005137746891961308 0.0001475678874031789 0.00012329616975562317 0.00013317897046182455 5.336826617844261e-05 ] [ 0.00045994460449952926 0.00039580101814824846 0.00010274630126363633 6.67722915069785e-06 5.336826617844261e-05 0.00020336244861763852 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 586634974476.2178 233694641004.3463 410513439297.0391 69598.15720559243 2016.254989072235 41.58883681800982 ] [ 233694641004.3463 586632512024.2269 410513395650.8026 -95825.87793358677 -2409.477456804861 106032.5929376048 ] [ 410513439297.0391 410513395650.8026 862666794850.2495 20359.34186604598 3680.050636310028 -57178.67680609165 ] [ 69598.15720559243 -95825.87793358677 20359.34186604598 371212908857.3645 1789.695021413083 -6543.21054950882 ] [ 2016.254989072235 -2409.477456804861 3680.050636310028 1789.695021413083 371212926998.2935 9610.155652790156 ] [ 41.58883681800982 106032.5929376048 -57178.67680609165 -6543.21054950882 9610.155652790156 176470099478.9345 ] ] } "elasticity-matrix" { "source-value" [ [ 3.661487546755605 1.458607234498639 2.562223377670192 0.0 0.0 0.0 ] [ 1.458607234498639 3.661487546755605 2.562223377670192 0.0 0.0 0.0 ] [ 2.562223377670192 2.562223377670192 5.3843426726542924 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 2.3169287582789106 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 2.3169287582789106 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 1.101440156128483 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 3661487546.755605 1458607234.498639 2562223377.670192 0.0 0.0 0.0 ] [ 1458607234.498639 3661487546.755605 2562223377.670192 0.0 0.0 0.0 ] [ 2562223377.670192 2562223377.670192 5384342672.654292 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 2316928758.278911 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 2316928758.278911 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 1101440156.128483 ] ] } "distance-to-isotropy" { "source-value" 1.0251622864902383 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP3_191_c_b" } "stoichiometric-species" { "source-value" [ "B" "Zr" ] } "a" { "source-value" 3.1321 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.1321e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.0945053 ] } "library-prototype-label" { "source-value" "AB2_hP3_191_a_d-001" } "short-name" { "source-value" [ "Hexagonal omega" ] } "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_152458402435_002-and-MO_728716510644_000-1711749933-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 410.1639221888137 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 410163922188.8137 } } ]