[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF12_225_c_a" } "stoichiometric-species" { "source-value" [ "Na" "O" ] } "a" { "source-value" 5.9805 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.9805e-10 } "library-prototype-label" { "source-value" "AB2_cF12_225_a_c" } "short-name" { "source-value" [ "CaF2" ] } "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_567567321313_001-and-MO_959249795837_003-1711748170-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 1627.255651527113 -87.58326675128026 -87.88289707332252 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0031586064339300776 0.003762124982881277 0.0001012360917506157 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 1627255651527.113 -87583266751.28026 -87882897073.32253 ] } "elasticity-matrix-raw" { "source-value" [ [ 1627.255651527113 -87.58326675128026 -87.58327086403506 -0.0008765517616924429 -8.804433158604385e-05 -3.663915580074911e-06 ] [ -87.58326675128026 1627.2556377978078 -87.58325358467556 -0.0003233752225559776 2.4795312535032223e-05 0.00012466974306307076 ] [ -87.58327086403506 -87.58325358467556 1627.2556429008862 3.221766333434045e-05 -6.559856610448232e-07 0.00010140045215964379 ] [ -0.0008765517616924429 -0.0003233752225559776 3.221766333434045e-05 -87.88289707332252 -1.5647172388559348e-05 0.000239321830631499 ] [ -8.804433158604385e-05 2.4795312535032223e-05 -6.559856610448232e-07 -1.5647172388559348e-05 -87.88277248864469 0.00013728620804203266 ] [ -3.663915580074911e-06 0.00012466974306307076 0.00010140045215964379 0.000239321830631499 0.00013728620804203266 -87.88308710840218 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0031586064339300776 0.003762124982881277 0.003381520819496981 0.0006995529882499021 0.00016715162476195014 0.0007340937713337324 ] [ 0.003762124982881277 0.003105152962382634 0.0034566227009648416 0.0003705118720706915 0.0013608493810360427 0.0008246596669548573 ] [ 0.003381520819496981 0.0034566227009648416 0.0031882605043026687 0.0020704492017936064 0.001649631468116429 0.0010906782308851342 ] [ 0.0006995529882499021 0.0003705118720706915 0.0020704492017936064 0.0001012360917506157 0.00015743695560285577 0.0002840002230728662 ] [ 0.00016715162476195014 0.0013608493810360427 0.001649631468116429 0.00015743695560285577 0.0007491921680206629 0.00021895028177405863 ] [ 0.0007340937713337324 0.0008246596669548573 0.0010906782308851342 0.0002840002230728662 0.00021895028177405863 0.0006194946009240846 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 1627255651527.113 -87583266751.28026 -87583270864.03506 -876551.7616924429 -88044.33158604385 -3663.915580074911 ] [ -87583266751.28026 1627255637797.808 -87583253584.67557 -323375.2225559776 24795.31253503222 124669.7430630708 ] [ -87583270864.03506 -87583253584.67557 1627255642900.886 32217.66333434045 -655.9856610448232 101400.4521596438 ] [ -876551.7616924429 -323375.2225559776 32217.66333434045 -87882897073.32253 -15647.17238855935 239321.830631499 ] [ -88044.33158604385 24795.31253503222 -655.9856610448232 -15647.17238855935 -87882772488.64468 137286.2080420327 ] [ -3663.915580074911 124669.7430630708 101400.4521596438 239321.830631499 137286.2080420327 -87883087108.40218 ] ] } "elasticity-matrix" { "source-value" [ [ 10.156530999151583 -0.5466517587027835 -0.5466517587027835 0.0 0.0 0.0 ] [ -0.5466517587027835 10.156530999151583 -0.5466517587027835 0.0 0.0 0.0 ] [ -0.5466517587027835 -0.5466517587027835 10.156530999151583 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -0.5485219040922016 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -0.5485219040922016 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.5485219040922016 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 10156530999.15158 -546651758.7027835 -546651758.7027835 0.0 0.0 0.0 ] [ -546651758.7027835 10156530999.15158 -546651758.7027835 0.0 0.0 0.0 ] [ -546651758.7027835 -546651758.7027835 10156530999.15158 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -548521904.0922016 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -548521904.0922016 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -548521904.0922016 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF12_225_c_a" } "stoichiometric-species" { "source-value" [ "Na" "O" ] } "a" { "source-value" 5.9805 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.9805e-10 } "library-prototype-label" { "source-value" "AB2_cF12_225_a_c" } "short-name" { "source-value" [ "CaF2" ] } "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_567567321313_001-and-MO_959249795837_003-1711748170-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 484.02970553799474 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 484029705537.9948 } } ]