[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB_hP52_156_10a8b8c_10a9b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 2.1029 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.1029e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "z3" "z4" "z5" "z6" "z7" "z8" "z9" "z10" "z11" "z12" "z13" "z14" "z15" "z16" "z17" "z18" "z19" "z20" "z21" "z22" "z23" "z24" "z25" "z26" "z27" "z28" "z29" "z30" "z31" "z32" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" "z41" "z42" "z43" "z44" "z45" "z46" "z47" "z48" "z49" "z50" "z51" "z52" ] } "parameter-values" { "source-value" [ 72.420324 0.98275396 0.034644965 0.11246723 0.19029773 0.3283872 0.50452875 0.55640992 0.6601765 0.78009743 0.81902908 0.64629405 0.020766421 0.96865583 0.68513137 0.54253137 0.098588682 0.49065008 0.17641148 0.80502134 0.3033871 0.086526474 0.0087043021 0.8449765 0.69731849 0.60829129 0.16434876 0.45260417 0.53046927 0.99482533 0.83109732 0.67233109 0.59441286 0.79217022 0.51659084 0.31619933 0.15047019 0.072647928 0.29119933 0.8709627 0.060585719 0.76908735 0.63423194 0.58235077 0.47858749 0.13840798 0.20256599 0.62035339 0.046707173 0.56847213 0.85704828 0.12452944 0.46470099 ] } "binding-potential-energy-per-atom" { "source-value" -11.110029008520126 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.780022888051313e-18 } "binding-potential-energy-per-formula" { "source-value" -22.22005801704025 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.560045776102626e-18 } "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" "AB_hP52_156_10a8b8c_10a9b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 2.1029 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.1029e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "z3" "z4" "z5" "z6" "z7" "z8" "z9" "z10" "z11" "z12" "z13" "z14" "z15" "z16" "z17" "z18" "z19" "z20" "z21" "z22" "z23" "z24" "z25" "z26" "z27" "z28" "z29" "z30" "z31" "z32" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" "z41" "z42" "z43" "z44" "z45" "z46" "z47" "z48" "z49" "z50" "z51" "z52" ] } "parameter-values" { "source-value" [ 72.420324 0.98275396 0.034644965 0.11246723 0.19029773 0.3283872 0.50452875 0.55640992 0.6601765 0.78009743 0.81902908 0.64629405 0.020766421 0.96865583 0.68513137 0.54253137 0.098588682 0.49065008 0.17641148 0.80502134 0.3033871 0.086526474 0.0087043021 0.8449765 0.69731849 0.60829129 0.16434876 0.45260417 0.53046927 0.99482533 0.83109732 0.67233109 0.59441286 0.79217022 0.51659084 0.31619933 0.15047019 0.072647928 0.29119933 0.8709627 0.060585719 0.76908735 0.63423194 0.58235077 0.47858749 0.13840798 0.20256599 0.62035339 0.046707173 0.56847213 0.85704828 0.12452944 0.46470099 ] } "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" } } ]