[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A21B8_aP29_2_a10i_4i" } "stoichiometric-species" { "source-value" [ "Ni" "Zr" ] } "a" { "source-value" 6.5208 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.520800000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "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" [ 1.1762821 1.3024322 87.2206 69.8183 82.0556 0.10542995 0.27757595 0.84645415 0.11891053 0.62331189 0.34147232 0.11319821 0.2850152 0.35345226 0.3128627 0.15075387 0.53437985 0.31309975 0.13143005 0.0457395 0.30874636 0.78846564 0.039896234 0.49303317 0.69133554 0.24791129 0.49441304 0.36429129 0.25637804 0.704791 0.18827446 0.46573878 0.89856022 0.29192671 0.1597097 0.074005995 0.95495595 0.31073715 0.2592 0.4640365 0.047224239 0.26499263 0.47906662 0.56641984 0.56547492 0.02830039 0.23935893 ] } "binding-potential-energy-per-atom" { "source-value" -5.551160851803629 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.89394020833531e-19 } "binding-potential-energy-per-formula" { "source-value" -160.98366470230525 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.57924266041724e-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" "A21B8_aP29_2_a10i_4i" } "stoichiometric-species" { "source-value" [ "Ni" "Zr" ] } "a" { "source-value" 6.5208 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.520800000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "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" [ 1.1762821 1.3024322 87.2206 69.8183 82.0556 0.10542995 0.27757595 0.84645415 0.11891053 0.62331189 0.34147232 0.11319821 0.2850152 0.35345226 0.3128627 0.15075387 0.53437985 0.31309975 0.13143005 0.0457395 0.30874636 0.78846564 0.039896234 0.49303317 0.69133554 0.24791129 0.49441304 0.36429129 0.25637804 0.704791 0.18827446 0.46573878 0.89856022 0.29192671 0.1597097 0.074005995 0.95495595 0.31073715 0.2592 0.4640365 0.047224239 0.26499263 0.47906662 0.56641984 0.56547492 0.02830039 0.23935893 ] } "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" } } ]