[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A3B7C2_oI96_46_ab2c_2b6c_abc" } "stoichiometric-species" { "source-value" [ "Ca" "O" "Si" ] } "a" { "source-value" 17.2347 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.72347e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "z2" "y3" "z3" "y4" "z4" "y5" "z5" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" ] } "parameter-values" { "source-value" [ 0.18848022 0.91539162 0.60356118 0.76676409 0.052443801 0.79767338 0.63488742 0.6639013 0.68737926 0.089871159 0.31311884 0.57051339 0.66610952 0.31020514 0.95567392 0.6216102 0.51328351 0.70376239 0.48542104 0.32022744 0.85006289 0.53510364 0.39604714 0.90695973 0.537964 0.042175736 0.86848716 0.44238692 0.62792712 0.82712156 0.78808385 0.48710741 0.15185986 0.41359733 0.29986536 0.86645646 0.54856536 0.82094001 0.9648298 ] } "binding-potential-energy-per-atom" { "source-value" -15.043380752682367 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.410215313831302e-18 } "binding-potential-energy-per-formula" { "source-value" -180.5205690321884 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.892258376597562e-17 } "coordinates-file" { "source-value" "instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "A3B7C2_oI96_46_ab2c_2b6c_abc" } "stoichiometric-species" { "source-value" [ "Ca" "O" "Si" ] } "a" { "source-value" 17.2347 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.72347e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "z2" "y3" "z3" "y4" "z4" "y5" "z5" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" ] } "parameter-values" { "source-value" [ 0.18848022 0.91539162 0.60356118 0.76676409 0.052443801 0.79767338 0.63488742 0.6639013 0.68737926 0.089871159 0.31311884 0.57051339 0.66610952 0.31020514 0.95567392 0.6216102 0.51328351 0.70376239 0.48542104 0.32022744 0.85006289 0.53510364 0.39604714 0.90695973 0.537964 0.042175736 0.86848716 0.44238692 0.62792712 0.82712156 0.78808385 0.48710741 0.15185986 0.41359733 0.29986536 0.86645646 0.54856536 0.82094001 0.9648298 ] } "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" } } ]