[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mC72_8_4a10b_6b" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 9.5111 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.5111e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "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" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" ] } "parameter-values" { "source-value" [ 1.6094037 1.1746696 130.1437 0.5000185 0.27593501 0.1253899 0.25985573 0.8352589 0.7265802 0.4759003 0.73153034 0.60006972 0.75344468 0.05315539 0.96086463 0.16024705 0.80038136 0.70816505 0.11377629 0.5018666 0.26742917 0.24748122 0.94406229 0.51932835 0.16115907 0.20581247 0.45201863 0.16765001 0.78498097 0.01845413 0.16664206 0.20437148 0.8509926 0.62494051 0.31917166 0.26163616 0.1070062 0.49521206 0.1176021 0.62473306 0.67719788 0.56697977 0.74877339 0.89321652 0.51991028 0.10132298 0.32374457 0.78342316 0.10115819 0.67785232 0.47674196 0.75316258 0.1041551 0.45014427 0.10000353 0.67449589 0.1846062 0.099870715 0.31785779 ] } "binding-potential-energy-per-atom" { "source-value" -8.981242490988278 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.438953686334937e-18 } "binding-potential-energy-per-formula" { "source-value" -26.94372747296483 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.316861059004812e-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" "A2B_mC72_8_4a10b_6b" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 9.5111 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.5111e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "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" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" ] } "parameter-values" { "source-value" [ 1.6094037 1.1746696 130.1437 0.5000185 0.27593501 0.1253899 0.25985573 0.8352589 0.7265802 0.4759003 0.73153034 0.60006972 0.75344468 0.05315539 0.96086463 0.16024705 0.80038136 0.70816505 0.11377629 0.5018666 0.26742917 0.24748122 0.94406229 0.51932835 0.16115907 0.20581247 0.45201863 0.16765001 0.78498097 0.01845413 0.16664206 0.20437148 0.8509926 0.62494051 0.31917166 0.26163616 0.1070062 0.49521206 0.1176021 0.62473306 0.67719788 0.56697977 0.74877339 0.89321652 0.51991028 0.10132298 0.32374457 0.78342316 0.10115819 0.67785232 0.47674196 0.75316258 0.1041551 0.45014427 0.10000353 0.67449589 0.1846062 0.099870715 0.31785779 ] } "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" } } ]