[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB_hP32_156_6a5b5c_6a5b5c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.8226 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.8226e-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" ] } "parameter-values" { "source-value" [ 13.064014 0.2968725 0.4843725 0.9843725 0.6718725 0.8593725 0.1093725 0.9374975 0.0624975 0.2499975 0.4374975 0.6249975 0.8124975 0.9218725 0.1718725 0.7343725 0.3593725 0.5468725 0.8749975 0.6874975 0.4999975 0.1249975 0.3124975 0.0468725 0.6093725 0.2343725 0.7968725 0.4218725 0.3749975 0.7499975 0.5624975 0.1874975 0.9999975 ] } "binding-potential-energy-per-atom" { "source-value" -3.080004130545883 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584099e-19 } "binding-potential-energy-per-formula" { "source-value" -6.160008261091766 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.869421301168199e-19 } "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_hP32_156_6a5b5c_6a5b5c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.8226 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.8226e-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" ] } "parameter-values" { "source-value" [ 13.064014 0.2968725 0.4843725 0.9843725 0.6718725 0.8593725 0.1093725 0.9374975 0.0624975 0.2499975 0.4374975 0.6249975 0.8124975 0.9218725 0.1718725 0.7343725 0.3593725 0.5468725 0.8749975 0.6874975 0.4999975 0.1249975 0.3124975 0.0468725 0.6093725 0.2343725 0.7968725 0.4218725 0.3749975 0.7499975 0.5624975 0.1874975 0.9999975 ] } "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" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "AB_hP32_156_6a5b5c_6a5b5c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.8226 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.8226e-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" ] } "parameter-values" { "source-value" [ 13.064014 0.3593725 0.4843725 0.6093725 0.9843725 0.7343725 0.1093725 0.9374975 0.0624975 0.3124975 0.4374975 0.5624975 0.6874975 0.2968725 0.1718725 0.5468725 0.9218725 0.7968725 0.4999975 0.2499975 0.7499975 0.1249975 0.8749975 0.2343725 0.8593725 0.6718725 0.4218725 0.0468725 0.3749975 0.6249975 0.1874975 0.8124975 0.9999975 ] } "binding-potential-energy-per-atom" { "source-value" -3.0800041305458827 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584098e-19 } "binding-potential-energy-per-formula" { "source-value" -6.1600082610917655 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.869421301168197e-19 } "coordinates-file" { "source-value" "instance-3.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "AB_hP32_156_6a5b5c_6a5b5c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.8226 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.8226e-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" ] } "parameter-values" { "source-value" [ 13.064014 0.3593725 0.4843725 0.6093725 0.9843725 0.7343725 0.1093725 0.9374975 0.0624975 0.3124975 0.4374975 0.5624975 0.6874975 0.2968725 0.1718725 0.5468725 0.9218725 0.7968725 0.4999975 0.2499975 0.7499975 0.1249975 0.8749975 0.2343725 0.8593725 0.6718725 0.4218725 0.0468725 0.3749975 0.6249975 0.1874975 0.8124975 0.9999975 ] } "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-4.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 5 "prototype-label" { "source-value" "AB_hP32_156_6a5b5c_6a5b5c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.8226 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.8226e-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" ] } "parameter-values" { "source-value" [ 13.064014 0.2968725 0.4218725 0.9843725 0.6718725 0.7968725 0.1093725 0.9374975 0.0624975 0.2499975 0.3749975 0.6249975 0.7499975 0.3593725 0.5468725 0.1718725 0.9218725 0.7343725 0.4999975 0.3124975 0.6874975 0.1249975 0.8749975 0.4843725 0.0468725 0.8593725 0.6093725 0.2343725 0.4374975 0.5624975 0.1874975 0.9999975 0.8124975 ] } "binding-potential-energy-per-atom" { "source-value" -3.080004130545884 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.9347106505841e-19 } "binding-potential-energy-per-formula" { "source-value" -6.160008261091768 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.8694213011682e-19 } "coordinates-file" { "source-value" "instance-5.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 6 "prototype-label" { "source-value" "AB_hP32_156_6a5b5c_6a5b5c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.8226 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.8226e-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" ] } "parameter-values" { "source-value" [ 13.064014 0.2968725 0.4218725 0.9843725 0.6718725 0.7968725 0.1093725 0.9374975 0.0624975 0.2499975 0.3749975 0.6249975 0.7499975 0.3593725 0.5468725 0.1718725 0.9218725 0.7343725 0.4999975 0.3124975 0.6874975 0.1249975 0.8749975 0.4843725 0.0468725 0.8593725 0.6093725 0.2343725 0.4374975 0.5624975 0.1874975 0.9999975 0.8124975 ] } "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-6.poscar" } } ]