[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had a relative 95% uncertainty greater than 0.02 and/or relative deviation from material symmetry greater than 0.01.\nSee stdout and logs for calculation details." 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"c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 371.599500704376 157.47781453927797 8.159543586016861 470.82951142824794 55.24260466004425 ] "source-unit" "GPa" "source-expand-uncert-value" [ 803.7216792714306 895.443830279687 471.0516900659711 3.541893542166008e-10 5.932311957325156e-11 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 371599500704.376 157477814539.278 8159543586.016861 470829511428.2479 55242604660.04425 ] } "elasticity-matrix-raw" { "source-value" [ [ 385.67369281117374 161.09155584736203 9.048753988155429 0.0 3.4007143699591204e-15 -5.006673715693418e-14 ] [ 161.09155584736203 350.2978259814075 7.270333183878262 0.0 1.4382988989807702e-14 5.051211563918137e-14 ] [ 9.048753988155429 7.270333183878262 470.82951142824794 0.0 0.0 -7.951771745520699e-16 ] [ 0.0 0.0 0.0 55.24260466004412 2.1239663085656462e-16 2.322160478230964e-18 ] [ 3.4007143699591204e-15 1.4382988989807702e-14 0.0 2.1239663085656462e-16 55.24260466004462 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3.400714369959121e-06 -5.006673715693418e-05 ] [ 161091555847.362 350297825981.4075 7270333183.878262 0.0 1.43829889898077e-05 5.051211563918137e-05 ] [ 9048753988.15543 7270333183.878262 470829511428.2479 0.0 0.0 -7.951771745520699e-07 ] [ 0.0 0.0 0.0 55242604660.04412 2.123966308565646e-07 2.322160478230964e-09 ] [ 3.400714369959121e-06 1.43829889898077e-05 0.0 2.123966308565646e-07 55242604660.04462 3.725962927417326e-06 ] [ -5.006673715693418e-05 5.051211563918137e-05 -7.951771745520699e-07 2.322160478230964e-09 3.725962927417326e-06 110674584390.6323 ] ] } "elasticity-matrix" { "source-value" [ [ 371.599500704376 157.47781453927797 8.159543586016861 -1.7236040962160274e-32 -4.1133076943993494e-32 -4.530655602606714e-17 ] [ 157.477814539278 371.599500704373 8.159543586016826 -1.7236040962160274e-32 -8.316836218445119e-33 2.534063668879676e-15 ] [ 8.159543586016861 8.159543586016826 470.82951142824794 0.0 0.0 -1.3452818829063283e-16 ] [ -8.618020481080137e-33 0.0 0.0 55.24260466004425 -1.0221935272307658e-15 -1.3427687655242608e-36 ] [ -7.871103145275115e-33 -2.4048300358871151e-32 0.0 -1.0221935272307658e-15 55.242604660044485 -4.7399112645940755e-32 ] [ -3.929753441769399e-15 3.2014260702162827e-16 -1.3452818829063283e-16 -1.5732806909191558e-32 -3.878109216486062e-32 107.06084308254826 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 803.7216792714306 895.443830279687 471.0516900659711 3.258284108279839e-31 5.404741222881915e-31 1.841233412224004e-14 ] [ 895.4438302796871 803.721679271424 471.0516900659691 3.258284108279839e-31 5.090056717483337e-32 1.802809227013632e-14 ] [ 471.0516900659711 471.0516900659691 3.541893542166008e-10 0.0 0.0 1.0169562901144781e-14 ] [ 1.6291420541399195e-31 0.0 0.0 5.932311957325156e-11 1.8132278965884607e-27 3.4474242525217365e-35 ] [ 5.006579791227237e-31 1.0026088169936572e-30 0.0 1.8132278965884607e-27 5.932311957325181e-11 8.960281297769558e-31 ] [ 1.631294803508624e-14 1.1288136991305223e-14 1.0169562901144781e-14 1.0013159208577351e-30 7.3311392436296385e-31 401.1348844353353 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 371599500704.376 157477814539.278 8159543586.016861 -1.723604096216028e-23 -4.113307694399349e-23 -4.530655602606714e-08 ] [ 157477814539.278 371599500704.373 8159543586.016826 -1.723604096216028e-23 -8.316836218445118e-24 2.534063668879676e-06 ] [ 8159543586.016861 8159543586.016826 470829511428.2479 0.0 0.0 -1.345281882906328e-07 ] [ -8.618020481080138e-24 0.0 0.0 55242604660.04425 -1.022193527230766e-06 -1.342768765524261e-27 ] [ -7.871103145275115e-24 -2.404830035887115e-23 0.0 -1.022193527230766e-06 55242604660.04449 -4.739911264594075e-23 ] [ -3.929753441769399e-06 3.201426070216283e-07 -1.345281882906328e-07 -1.573280690919156e-23 -3.878109216486062e-23 107060843082.5483 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } "distance-to-isotropy" { "source-value" 1.2167495098932708 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had a relative 95% uncertainty greater than 0.02 and/or relative deviation from material symmetry greater than 0.01.\nSee stdout and logs for calculation details." "prototype-label" { "source-value" "A_hP1_191_a" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 2.5438827008416 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.5438827008416e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 0.971914106467025 ] } "short-name" { "source-value" [ "Simple Hexagonal (HgSn$_{6-10}$ $A_{f}$) Structure" ] } "library-prototype-label" { "source-value" "A_hP1_191_a-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_018187319395_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 172.77672115185342 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 172776721151.8534 } } ]