[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.83749993 0.28749993 0.93749993 0.58749993 0.13749993 0.73749993 0.43749993 0.099999931 0.54999993 0.39999993 0.24999993 0.69999993 0.89999993 0.79999993 0.23749993 0.087499931 0.78749993 0.63749993 0.98749993 0.48749993 0.38749993 0.94999993 0.049999931 0.19999993 0.34999993 0.44999993 0.59999993 0.74999993 0.68749993 0.88749993 0.53749993 0.037499931 0.33749993 0.18749993 0.49999993 0.29999993 0.64999993 0.14999993 0.99999993 0.84999993 ] } "binding-potential-energy-per-atom" { "source-value" -3.080004130545888 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584107e-19 } "binding-potential-energy-per-formula" { "source-value" -6.160008261091776 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.869421301168214e-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_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.83749993 0.28749993 0.93749993 0.58749993 0.13749993 0.73749993 0.43749993 0.099999931 0.54999993 0.39999993 0.24999993 0.69999993 0.89999993 0.79999993 0.23749993 0.087499931 0.78749993 0.63749993 0.98749993 0.48749993 0.38749993 0.94999993 0.049999931 0.19999993 0.34999993 0.44999993 0.59999993 0.74999993 0.68749993 0.88749993 0.53749993 0.037499931 0.33749993 0.18749993 0.49999993 0.29999993 0.64999993 0.14999993 0.99999993 0.84999993 ] } "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_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.18749992 0.38749992 0.48749992 0.58749992 0.68749992 0.88749992 0.037499918 0.84999992 0.99999992 0.14999992 0.34999992 0.44999992 0.54999992 0.64999992 0.33749992 0.23749992 0.53749992 0.73749992 0.83749992 0.98749992 0.087499918 0.49999992 0.29999992 0.69999992 0.19999992 0.79999992 0.94999992 0.049999918 0.13749992 0.93749992 0.63749992 0.43749992 0.28749992 0.78749992 0.39999992 0.59999992 0.24999992 0.74999992 0.099999917 0.89999992 ] } "binding-potential-energy-per-atom" { "source-value" -3.0800041305458805 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584095e-19 } "binding-potential-energy-per-formula" { "source-value" -6.160008261091761 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.86942130116819e-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_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.18749992 0.38749992 0.48749992 0.58749992 0.68749992 0.88749992 0.037499918 0.84999992 0.99999992 0.14999992 0.34999992 0.44999992 0.54999992 0.64999992 0.33749992 0.23749992 0.53749992 0.73749992 0.83749992 0.98749992 0.087499918 0.49999992 0.29999992 0.69999992 0.19999992 0.79999992 0.94999992 0.049999918 0.13749992 0.93749992 0.63749992 0.43749992 0.28749992 0.78749992 0.39999992 0.59999992 0.24999992 0.74999992 0.099999917 0.89999992 ] } "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_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.28749992 0.38749992 0.98749992 0.83749992 0.53749992 0.73749992 0.13749992 0.69999992 0.94999992 0.79999992 0.49999992 0.09999992 0.34999992 0.24999992 0.18749992 0.33749992 0.037499921 0.93749992 0.48749992 0.78749992 0.63749992 0.14999992 0.29999992 0.44999992 0.89999992 0.59999992 0.99999992 0.74999992 0.68749992 0.087499921 0.23749992 0.43749992 0.58749992 0.88749992 0.19999992 0.39999992 0.049999921 0.54999992 0.64999992 0.84999992 ] } "binding-potential-energy-per-atom" { "source-value" -3.080004130545875 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584087e-19 } "binding-potential-energy-per-formula" { "source-value" -6.16000826109175 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.869421301168174e-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_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.28749992 0.38749992 0.98749992 0.83749992 0.53749992 0.73749992 0.13749992 0.69999992 0.94999992 0.79999992 0.49999992 0.09999992 0.34999992 0.24999992 0.18749992 0.33749992 0.037499921 0.93749992 0.48749992 0.78749992 0.63749992 0.14999992 0.29999992 0.44999992 0.89999992 0.59999992 0.99999992 0.74999992 0.68749992 0.087499921 0.23749992 0.43749992 0.58749992 0.88749992 0.19999992 0.39999992 0.049999921 0.54999992 0.64999992 0.84999992 ] } "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" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 7 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.7375 0.2875 0.4375 0.1375 0.5875 0.9375 0.8375 0.9 0.8 0.1 0.25 0.7 0.55 0.4 0.2375 0.087500001 0.7875 0.6375 0.9875 0.5375 0.3375 0.95 0.050000001 0.2 0.3 0.5 0.6 0.75 0.8875 0.4875 0.3875 0.6875 0.1875 0.037500001 0.45 0.35 0.65 0.15 0.85 0.0 ] } "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-7.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 8 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.7375 0.2875 0.4375 0.1375 0.5875 0.9375 0.8375 0.9 0.8 0.1 0.25 0.7 0.55 0.4 0.2375 0.087500001 0.7875 0.6375 0.9875 0.5375 0.3375 0.95 0.050000001 0.2 0.3 0.5 0.6 0.75 0.8875 0.4875 0.3875 0.6875 0.1875 0.037500001 0.45 0.35 0.65 0.15 0.85 0.0 ] } "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-8.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 9 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.28749992 0.38749992 0.98749993 0.53749993 0.83749993 0.63749993 0.13749993 0.94999993 0.79999993 0.59999993 0.49999992 0.099999925 0.34999992 0.24999992 0.18749992 0.33749992 0.037499926 0.93749993 0.48749992 0.78749993 0.68749993 0.14999993 0.29999992 0.99999993 0.44999992 0.89999993 0.64999993 0.74999993 0.73749993 0.087499926 0.23749992 0.43749992 0.58749993 0.88749993 0.19999992 0.39999992 0.049999926 0.54999993 0.69999993 0.84999993 ] } "binding-potential-energy-per-atom" { "source-value" -3.080004130545887 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584106e-19 } "binding-potential-energy-per-formula" { "source-value" -6.160008261091774 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.869421301168212e-19 } "coordinates-file" { "source-value" "instance-9.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 10 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.28749992 0.38749992 0.98749993 0.53749993 0.83749993 0.63749993 0.13749993 0.94999993 0.79999993 0.59999993 0.49999992 0.099999925 0.34999992 0.24999992 0.18749992 0.33749992 0.037499926 0.93749993 0.48749992 0.78749993 0.68749993 0.14999993 0.29999992 0.99999993 0.44999992 0.89999993 0.64999993 0.74999993 0.73749993 0.087499926 0.23749992 0.43749992 0.58749993 0.88749993 0.19999992 0.39999992 0.049999926 0.54999993 0.69999993 0.84999993 ] } "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-10.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 11 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.18749992 0.28749992 0.43749992 0.63749992 0.93749992 0.73749992 0.037499921 0.89999992 0.99999992 0.14999992 0.24999992 0.39999992 0.59999992 0.69999992 0.58749992 0.48749992 0.38749992 0.23749992 0.78749992 0.88749992 0.087499921 0.74999992 0.54999992 0.84999992 0.44999992 0.34999992 0.049999921 0.19999992 0.98749992 0.83749992 0.33749992 0.68749992 0.13749992 0.53749992 0.94999992 0.79999992 0.64999992 0.49999992 0.29999992 0.099999921 ] } "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-11.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 12 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.18749992 0.28749992 0.43749992 0.63749992 0.93749992 0.73749992 0.037499921 0.89999992 0.99999992 0.14999992 0.24999992 0.39999992 0.59999992 0.69999992 0.58749992 0.48749992 0.38749992 0.23749992 0.78749992 0.88749992 0.087499921 0.74999992 0.54999992 0.84999992 0.44999992 0.34999992 0.049999921 0.19999992 0.98749992 0.83749992 0.33749992 0.68749992 0.13749992 0.53749992 0.94999992 0.79999992 0.64999992 0.49999992 0.29999992 0.099999921 ] } "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-12.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 13 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.18749993 0.33749993 0.43749993 0.63749993 0.73749993 0.88749993 0.037499927 0.84999993 0.99999993 0.14999993 0.29999993 0.39999993 0.59999993 0.69999993 0.38749993 0.53749993 0.23749993 0.68749993 0.83749993 0.98749993 0.087499927 0.049999927 0.19999993 0.34999993 0.49999993 0.64999993 0.94999993 0.79999993 0.28749993 0.78749993 0.13749993 0.93749993 0.58749993 0.48749993 0.24999993 0.44999993 0.099999927 0.54999993 0.74999993 0.89999993 ] } "binding-potential-energy-per-atom" { "source-value" -3.0800041305458854 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.934710650584103e-19 } "binding-potential-energy-per-formula" { "source-value" -6.160008261091771 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.869421301168207e-19 } "coordinates-file" { "source-value" "instance-13.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 14 "prototype-label" { "source-value" "AB_hP40_156_7a7b6c_7a7b6c" } "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" "z33" "z34" "z35" "z36" "z37" "z38" "z39" "z40" ] } "parameter-values" { "source-value" [ 16.330011 0.18749993 0.33749993 0.43749993 0.63749993 0.73749993 0.88749993 0.037499927 0.84999993 0.99999993 0.14999993 0.29999993 0.39999993 0.59999993 0.69999993 0.38749993 0.53749993 0.23749993 0.68749993 0.83749993 0.98749993 0.087499927 0.049999927 0.19999993 0.34999993 0.49999993 0.64999993 0.94999993 0.79999993 0.28749993 0.78749993 0.13749993 0.93749993 0.58749993 0.48749993 0.24999993 0.44999993 0.099999927 0.54999993 0.74999993 0.89999993 ] } "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-14.poscar" } } ]