[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 17.02297602958001 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.702297602958001e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.5414817169846872 0.5385799025085555 0.08727455921211966 0.5871674796487902 0.21207180301004358 0.9194595618698074 0.04715710693804774 0.4133128261725971 0.31555339391601156 0.3688579848070924 0.6619864209414164 0.043518636541761246 0.292687022364327 0.7417113916515296 0.6396380928968742 0.5811723760399221 0.20658985429213694 0.5704377913872808 0.6635929481751675 0.15677646774903953 0.6582354763059701 0.7602807760297561 0.41904032837593086 0.08833399124800945 0.3439303063413526 0.8691770380515605 ] } "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_557254925396_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 2 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 17.02297602958001 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.702297602958001e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.5414817169846872 0.5385799025085555 0.08727455921211966 0.5871674796487902 0.21207180301004358 0.9194595618698074 0.04715710693804774 0.4133128261725971 0.31555339391601156 0.3688579848070924 0.6619864209414164 0.043518636541761246 0.292687022364327 0.7417113916515296 0.6396380928968742 0.5811723760399221 0.20658985429213694 0.5704377913872808 0.6635929481751675 0.15677646774903953 0.6582354763059701 0.7602807760297561 0.41904032837593086 0.08833399124800945 0.3439303063413526 0.8691770380515605 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_557254925396_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -6.921165287050766 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.108892930296464e-18 } "binding-potential-energy-per-formula" { "source-value" -6.921165287050766 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.108892930296464e-18 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "prototype-label" { "source-value" "A_oI120_71_lmn6o" } "stoichiometric-species" { "source-value" [ "C" ] } "a" { "source-value" 17.02297602958001 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.702297602958001e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "x2" "z2" "x3" "y3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.5414817169846872 0.5385799025085555 0.08727455921211966 0.5871674796487902 0.21207180301004358 0.9194595618698074 0.04715710693804774 0.4133128261725971 0.31555339391601156 0.3688579848070924 0.6619864209414164 0.043518636541761246 0.292687022364327 0.7417113916515296 0.6396380928968742 0.5811723760399221 0.20658985429213694 0.5704377913872808 0.6635929481751675 0.15677646774903953 0.6582354763059701 0.7602807760297561 0.41904032837593086 0.08833399124800945 0.3439303063413526 0.8691770380515605 ] } "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_557254925396_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.0018899252580065 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 1663.677361323874 } } ]