[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.2693 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.2693e-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" ] } "parameter-values" { "source-value" [ 15.561252 0.088313586 0.34462604 0.43010763 0.51886959 0.60744865 0.75482921 0.25910445 0.17368159 0.956285 0.21560981 0.130176 0.046201268 0.30103142 0.38747358 0.47366862 0.56526662 0.91438888 0.70843986 0.03064427 0.66906643 0.53143497 0.76911765 0.85388443 0.93964754 0.19279046 0.36333503 0.98873871 0.3206183 0.14992761 0.48856123 0.89575447 0.62685724 0.81011405 0.72792872 0.5904684 0.50599137 0.014223135 0.1071987 0.87306996 0.78357514 0.27821291 0.68938347 0.83024597 0.54835622 0.97180387 0.45281027 0.23535144 0.064235301 ] } "binding-potential-energy-per-atom" { "source-value" -8.132830080741362 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.303023032365614e-18 } "binding-potential-energy-per-formula" { "source-value" -16.265660161482725 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.606046064731229e-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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.2693 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.2693e-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" ] } "parameter-values" { "source-value" [ 15.561252 0.088313586 0.34462604 0.43010763 0.51886959 0.60744865 0.75482921 0.25910445 0.17368159 0.956285 0.21560981 0.130176 0.046201268 0.30103142 0.38747358 0.47366862 0.56526662 0.91438888 0.70843986 0.03064427 0.66906643 0.53143497 0.76911765 0.85388443 0.93964754 0.19279046 0.36333503 0.98873871 0.3206183 0.14992761 0.48856123 0.89575447 0.62685724 0.81011405 0.72792872 0.5904684 0.50599137 0.014223135 0.1071987 0.87306996 0.78357514 0.27821291 0.68938347 0.83024597 0.54835622 0.97180387 0.45281027 0.23535144 0.064235301 ] } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3852 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3852e-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" ] } "parameter-values" { "source-value" [ 13.266986 0.063665258 0.28671371 0.38236655 0.48143838 0.57786227 0.67268771 0.77600483 0.8714764 0.96815052 0.014906611 0.16611239 0.33474478 0.91859345 0.42877515 0.82455245 0.52818662 0.62515849 0.72214578 0.19968638 0.30000936 0.98953379 0.89402921 0.39733488 0.59124394 0.49482763 0.79393374 0.94207506 0.14960042 0.84631566 0.74646433 0.54298177 0.44659238 0.35032997 0.25171636 0.18176256 0.081151684 0.60383201 0.5075044 0.88235077 0.37223211 0.27549632 0.22811709 0.81036435 0.32186333 0.55721866 0.033459801 0.1293055 0.4602809 ] } "binding-potential-energy-per-atom" { "source-value" -9.533752770920145 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.527475592390101e-18 } "binding-potential-energy-per-formula" { "source-value" -19.06750554184029 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.054951184780202e-18 } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3852 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3852e-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" ] } "parameter-values" { "source-value" [ 13.266986 0.063665258 0.28671371 0.38236655 0.48143838 0.57786227 0.67268771 0.77600483 0.8714764 0.96815052 0.014906611 0.16611239 0.33474478 0.91859345 0.42877515 0.82455245 0.52818662 0.62515849 0.72214578 0.19968638 0.30000936 0.98953379 0.89402921 0.39733488 0.59124394 0.49482763 0.79393374 0.94207506 0.14960042 0.84631566 0.74646433 0.54298177 0.44659238 0.35032997 0.25171636 0.18176256 0.081151684 0.60383201 0.5075044 0.88235077 0.37223211 0.27549632 0.22811709 0.81036435 0.32186333 0.55721866 0.033459801 0.1293055 0.4602809 ] } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3788 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3788e-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" ] } "parameter-values" { "source-value" [ 13.203149 0.97287291 0.067766133 0.16480962 0.25942932 0.38277415 0.5328098 0.68662286 0.78394581 0.87843348 0.73659741 0.92607761 0.63726338 0.02082359 0.4849917 0.11631654 0.33514008 0.21133886 0.83209793 0.70000529 0.85316849 0.17733648 0.95504776 0.60327326 0.37028486 0.46743954 0.2750995 0.90198017 0.65290526 0.55484238 0.42004207 0.80106178 0.22768577 0.089353969 0.32224136 0.19017667 0.86638402 0.76772526 0.6729487 0.45097409 0.35590836 0.049964793 0.719794 0.62206661 0.99510514 0.14149144 0.81725615 0.40285405 0.29751178 ] } "binding-potential-energy-per-atom" { "source-value" -9.229158370140022 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.478674189212387e-18 } "binding-potential-energy-per-formula" { "source-value" -18.458316740280043 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.957348378424773e-18 } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3788 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3788e-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" ] } "parameter-values" { "source-value" [ 13.203149 0.97287291 0.067766133 0.16480962 0.25942932 0.38277415 0.5328098 0.68662286 0.78394581 0.87843348 0.73659741 0.92607761 0.63726338 0.02082359 0.4849917 0.11631654 0.33514008 0.21133886 0.83209793 0.70000529 0.85316849 0.17733648 0.95504776 0.60327326 0.37028486 0.46743954 0.2750995 0.90198017 0.65290526 0.55484238 0.42004207 0.80106178 0.22768577 0.089353969 0.32224136 0.19017667 0.86638402 0.76772526 0.6729487 0.45097409 0.35590836 0.049964793 0.719794 0.62206661 0.99510514 0.14149144 0.81725615 0.40285405 0.29751178 ] } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.4105 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.4105e-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" ] } "parameter-values" { "source-value" [ 12.152998 0.78827827 0.097119755 0.19913407 0.30098292 0.40568158 0.58344283 0.99614988 0.89289596 0.68588102 0.94465828 0.84094067 0.73838195 0.63454072 0.046894682 0.14679415 0.52167363 0.24918492 0.35200824 0.76169187 0.011265279 0.12251567 0.22721342 0.39171348 0.59842363 0.90805189 0.49458637 0.070515817 0.96076742 0.81365643 0.17651106 0.70604499 0.28293472 0.54645387 0.44300285 0.21300792 0.77534094 0.61066361 0.41943764 0.9829693 0.31780165 0.1082666 0.3693705 0.55990463 0.26524122 0.72205616 0.16073244 0.034218079 0.92694767 ] } "binding-potential-energy-per-atom" { "source-value" -10.082737993187015 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.615432721942829e-18 } "binding-potential-energy-per-formula" { "source-value" -20.16547598637403 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.230865443885657e-18 } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.4105 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.4105e-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" ] } "parameter-values" { "source-value" [ 12.152998 0.78827827 0.097119755 0.19913407 0.30098292 0.40568158 0.58344283 0.99614988 0.89289596 0.68588102 0.94465828 0.84094067 0.73838195 0.63454072 0.046894682 0.14679415 0.52167363 0.24918492 0.35200824 0.76169187 0.011265279 0.12251567 0.22721342 0.39171348 0.59842363 0.90805189 0.49458637 0.070515817 0.96076742 0.81365643 0.17651106 0.70604499 0.28293472 0.54645387 0.44300285 0.21300792 0.77534094 0.61066361 0.41943764 0.9829693 0.31780165 0.1082666 0.3693705 0.55990463 0.26524122 0.72205616 0.16073244 0.034218079 0.92694767 ] } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.4166 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.4166e-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" ] } "parameter-values" { "source-value" [ 15.097875 0.82766027 0.11838836 0.20054479 0.32192484 0.44416211 0.6249254 0.03580423 0.95110589 0.70744827 0.99378611 0.90991103 0.78584551 0.66719281 0.075942925 0.15932404 0.58304448 0.28112481 0.40299262 0.76799378 0.25536089 0.37630747 0.50429978 0.14005125 0.89647658 0.056658156 0.68540498 0.85549237 0.015047197 0.099612375 0.72653504 0.21342349 0.33442403 0.64105752 0.46226472 0.88312368 0.12965315 0.69660766 0.045570821 0.56484555 0.38964253 0.26869071 0.5227625 0.34869363 0.65388692 0.22773732 0.087620811 0.84109529 0.97178985 ] } "binding-potential-energy-per-atom" { "source-value" -7.481595109888371 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.198683687011181e-18 } "binding-potential-energy-per-formula" { "source-value" -14.963190219776742 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.397367374022362e-18 } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.4166 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.4166e-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" ] } "parameter-values" { "source-value" [ 15.097875 0.82766027 0.11838836 0.20054479 0.32192484 0.44416211 0.6249254 0.03580423 0.95110589 0.70744827 0.99378611 0.90991103 0.78584551 0.66719281 0.075942925 0.15932404 0.58304448 0.28112481 0.40299262 0.76799378 0.25536089 0.37630747 0.50429978 0.14005125 0.89647658 0.056658156 0.68540498 0.85549237 0.015047197 0.099612375 0.72653504 0.21342349 0.33442403 0.64105752 0.46226472 0.88312368 0.12965315 0.69660766 0.045570821 0.56484555 0.38964253 0.26869071 0.5227625 0.34869363 0.65388692 0.22773732 0.087620811 0.84109529 0.97178985 ] } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3582 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3582e-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" ] } "parameter-values" { "source-value" [ 16.761301 0.13763353 0.058501369 0.68243853 0.60373114 0.7577532 0.52870585 0.82978467 0.45027995 0.90510032 0.86790996 0.79426361 0.71990962 0.64229906 0.56656186 0.020620914 0.49152612 0.099581454 0.41174368 0.69590923 0.58920185 0.81145969 0.50882372 0.43277462 0.037638271 0.35268749 0.95359204 0.77003372 0.65870575 0.54747106 0.46964299 0.91581321 0.31277844 0.99176601 0.39193686 0.046088558 0.89069675 0.78234285 0.7012338 0.51900572 0.12241545 0.96907831 0.6210847 0.74038817 0.93104431 0.0077756528 0.84772267 0.47955713 0.082984034 ] } "binding-potential-energy-per-atom" { "source-value" -8.556643441308522 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.370925418713386e-18 } "binding-potential-energy-per-formula" { "source-value" -17.113286882617043 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.741850837426773e-18 } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3582 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3582e-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" ] } "parameter-values" { "source-value" [ 16.761301 0.13763353 0.058501369 0.68243853 0.60373114 0.7577532 0.52870585 0.82978467 0.45027995 0.90510032 0.86790996 0.79426361 0.71990962 0.64229906 0.56656186 0.020620914 0.49152612 0.099581454 0.41174368 0.69590923 0.58920185 0.81145969 0.50882372 0.43277462 0.037638271 0.35268749 0.95359204 0.77003372 0.65870575 0.54747106 0.46964299 0.91581321 0.31277844 0.99176601 0.39193686 0.046088558 0.89069675 0.78234285 0.7012338 0.51900572 0.12241545 0.96907831 0.6210847 0.74038817 0.93104431 0.0077756528 0.84772267 0.47955713 0.082984034 ] } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3846 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3846e-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" ] } "parameter-values" { "source-value" [ 14.257194 0.13587065 0.27983567 0.36813957 0.45648432 0.58806402 0.67234616 0.81354279 0.90270321 0.99108537 0.089549061 0.23275369 0.32411321 0.94672286 0.4133231 0.8590895 0.54327921 0.63063556 0.7641309 0.2018234 0.29256007 0.97815031 0.4323316 0.88494836 0.61748436 0.066901495 0.52244204 0.15526687 0.5692993 0.022362206 0.92951315 0.84110161 0.47703846 0.38531141 0.24751585 0.30444204 0.74022103 0.64795344 0.44430058 0.83033135 0.21763999 0.0019356441 0.78668178 0.26161022 0.69415686 0.95841178 0.39646327 0.17406372 0.60160051 ] } "binding-potential-energy-per-atom" { "source-value" -8.268332442851497 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.324732904208081e-18 } "binding-potential-energy-per-formula" { "source-value" -16.536664885702994 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.649465808416161e-18 } "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_hP48_156_9a8b7c_9a8b7c" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 3.3846 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3846e-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" ] } "parameter-values" { "source-value" [ 14.257194 0.13587065 0.27983567 0.36813957 0.45648432 0.58806402 0.67234616 0.81354279 0.90270321 0.99108537 0.089549061 0.23275369 0.32411321 0.94672286 0.4133231 0.8590895 0.54327921 0.63063556 0.7641309 0.2018234 0.29256007 0.97815031 0.4323316 0.88494836 0.61748436 0.066901495 0.52244204 0.15526687 0.5692993 0.022362206 0.92951315 0.84110161 0.47703846 0.38531141 0.24751585 0.30444204 0.74022103 0.64795344 0.44430058 0.83033135 0.21763999 0.0019356441 0.78668178 0.26161022 0.69415686 0.95841178 0.39646327 0.17406372 0.60160051 ] } "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" } } ]