[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_hP36_185_2cd_2c" } "stoichiometric-species" { "source-value" [ "H" "O" ] } "a" { "source-value" 7.1579 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.1579e-10 } "parameter-names" { "source-value" [ "c/a" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.88798391 0.58856667 0.71335571 0.47864837 0.48340734 0.60111035 0.55838087 0.2522097 0.41476959 0.85069326 0.13471661 0.99004325 ] } "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_532072794625_002-and-SM_424780295507_000-1711749837-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 26.6586534979776 33.854386762715585 22.53178018901316 64.58479082866295 11.845787721877509 ] "source-unit" "GPa" "source-expand-uncert-value" [ 62.32474280764345 20.473722196761365 46.99618918589164 36.34140974889926 7.038919523868426 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 26658653497.9776 33854386762.71558 22531780189.01316 64584790828.66295 11845787721.87751 ] } "elasticity-matrix-raw" { "source-value" [ [ 26.6586534979776 33.854386762715585 22.53178018901316 0.044463598178006325 0.03844355379906756 -0.39500896750613945 ] [ 33.854386762715585 19.54839448479319 37.26438028105716 0.04873232240408187 0.04298122983127024 -0.4088527224399357 ] [ 22.53178018901316 37.26438028105716 64.58479082866295 0.8608440804989584 -0.2932738301180966 -0.10739670761301293 ] [ 0.044463598178006325 0.04873232240408187 0.8608440804989584 11.845787721877509 0.00145194115847004 0.0008656358441696479 ] [ 0.03844355379906756 0.04298122983127024 -0.2932738301180966 0.00145194115847004 -2.9002124699548055 -0.0008196646159996748 ] [ -0.39500896750613945 -0.4088527224399357 -0.10739670761301293 0.0008656358441696479 -0.0008196646159996748 -16.63214735934493 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 62.32474280764345 20.473722196761365 46.99618918589164 0.8468793024754083 2.334823198621665 2.16496967049992 ] [ 20.473722196761365 76.29123580534758 14.156811822660803 1.4041843618312015 2.2994913861260176 1.77459666218858 ] [ 46.99618918589164 14.156811822660803 36.34140974889926 7.102260153149063 3.3062441624900254 1.1953239080265237 ] [ 0.8468793024754083 1.4041843618312015 7.102260153149063 7.038919523868426 0.04700243864533665 0.011781591494468592 ] [ 2.334823198621665 2.2994913861260176 3.3062441624900254 0.04700243864533665 35.742241775214396 0.026088608145376488 ] [ 2.16496967049992 1.77459666218858 1.1953239080265237 0.011781591494468592 0.026088608145376488 25.43974626275055 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 26658653497.9776 33854386762.71558 22531780189.01316 44463598.17800633 38443553.79906756 -395008967.5061395 ] [ 33854386762.71558 19548394484.79319 37264380281.05716 48732322.40408187 42981229.83127024 -408852722.4399357 ] [ 22531780189.01316 37264380281.05716 64584790828.66295 860844080.4989585 -293273830.1180966 -107396707.6130129 ] [ 44463598.17800633 48732322.40408187 860844080.4989585 11845787721.87751 1451941.15847004 865635.8441696479 ] [ 38443553.79906756 42981229.83127024 -293273830.1180966 1451941.15847004 -2900212469.954805 -819664.6159996748 ] [ -395008967.5061395 -408852722.4399357 -107396707.6130129 865635.8441696479 -819664.6159996748 -16632147359.34493 ] ] } "elasticity-matrix" { "source-value" [ [ 0.16639022909138682 0.2113024639306707 0.14063231167212123 0.0 0.0 0.0 ] [ 0.2113024639306707 0.16639022909138682 0.14063231167212123 0.0 0.0 0.0 ] [ 0.14063231167212123 0.14063231167212123 0.4031065613503611 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.07393559216937431 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.07393559216937431 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.022456117419641944 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 166390229.0913868 211302463.9306707 140632311.6721212 0.0 0.0 0.0 ] [ 211302463.9306707 166390229.0913868 140632311.6721212 0.0 0.0 0.0 ] [ 140632311.6721212 140632311.6721212 403106561.3503611 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 73935592.16937432 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 73935592.16937432 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -22456117.41964195 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_hP36_185_2cd_2c" } "stoichiometric-species" { "source-value" [ "H" "O" ] } "a" { "source-value" 7.1579 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.1579e-10 } "parameter-names" { "source-value" [ "c/a" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.88798391 0.58856667 0.71335571 0.47864837 0.48340734 0.60111035 0.55838087 0.2522097 0.41476959 0.85069326 0.13471661 0.99004325 ] } "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_532072794625_002-and-SM_424780295507_000-1711749837-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 29.023031029727957 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 29023031029.72795 } } ]