[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "prototype-label" { "source-value" "A_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.519447905765436 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.651944790576544e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.7770222097534265 0.603689920040153 0.14445786313972508 0.6017407286312686 0.24719642784787155 0.4401459915620216 0.4187534570911401 0.3691180721841598 0.5712575995770255 0.3708163288083456 0.11624606841138152 0.04318862950308258 0.37961013499934904 0.28714851623964993 0.4406992039224593 0.3247131462242543 0.87575073059647 0.6288592289607644 0.19246903468668886 0.9193073568318604 0.5586127002371346 ] } "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_450277629393_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_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.519447905765436 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.651944790576544e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.7770222097534265 0.603689920040153 0.14445786313972508 0.6017407286312686 0.24719642784787155 0.4401459915620216 0.4187534570911401 0.3691180721841598 0.5712575995770255 0.3708163288083456 0.11624606841138152 0.04318862950308258 0.37961013499934904 0.28714851623964993 0.4406992039224593 0.3247131462242543 0.87575073059647 0.6288592289607644 0.19246903468668886 0.9193073568318604 0.5586127002371346 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_450277629393_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -4.532269500382651 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.261496292503937e-19 } "binding-potential-energy-per-formula" { "source-value" -4.532269500382651 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.261496292503937e-19 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "prototype-label" { "source-value" "A_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.519447905765436 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.651944790576544e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.7770222097534265 0.603689920040153 0.14445786313972508 0.6017407286312686 0.24719642784787155 0.4401459915620216 0.4187534570911401 0.3691180721841598 0.5712575995770255 0.3708163288083456 0.11624606841138152 0.04318862950308258 0.37961013499934904 0.28714851623964993 0.4406992039224593 0.3247131462242543 0.87575073059647 0.6288592289607644 0.19246903468668886 0.9193073568318604 0.5586127002371346 ] } "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_450277629393_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.2218793142180646 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 2028.978335929513 } } ]