[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB4C2D_oC192_20_ab2c_12c_6c_ab2c" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 9.9447 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.9447e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "x2" "y3" "y4" "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" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" ] } "parameter-values" { "source-value" [ 1.027301 1.6299838 0.079024745 0.9443634 0.54244603 0.41689462 0.414783 0.82534596 0.079502703 0.15789729 0.91310039 0.32246538 0.12790146 0.055318649 0.42133305 0.51318934 0.97630138 0.61383373 0.56094989 0.83579847 0.168349 0.54202751 0.66154087 0.10025731 0.28875636 0.058702169 0.33797258 0.28967483 0.012106657 0.05502726 0.51525924 0.24152749 0.31492965 0.27294878 0.81856565 0.00095817648 0.6696795 0.27880365 0.24284273 0.33076543 0.93820397 0.16348368 0.45633595 0.42496939 0.34596072 0.55842702 0.33308673 0.41778771 0.35136941 0.76507087 0.023930528 0.21815568 0.86179644 0.2624575 0.51924993 0.77304915 0.11996198 0.1975345 0.021565689 0.36137145 0.37531597 0.96146528 0.10697635 0.52838178 0.35247409 0.35721083 0.54806801 0.11138423 0.18103487 0.85245198 0.062586636 0.4394752 ] } "binding-potential-energy-per-atom" { "source-value" -4.2045356763705835 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.736408817500335e-19 } "binding-potential-energy-per-formula" { "source-value" -33.63628541096467 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.389127054000268e-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" "AB4C2D_oC192_20_ab2c_12c_6c_ab2c" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 9.9447 "source-unit" "angstrom" "si-unit" "m" "si-value" 9.9447e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "x2" "y3" "y4" "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" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" ] } "parameter-values" { "source-value" [ 1.027301 1.6299838 0.079024745 0.9443634 0.54244603 0.41689462 0.414783 0.82534596 0.079502703 0.15789729 0.91310039 0.32246538 0.12790146 0.055318649 0.42133305 0.51318934 0.97630138 0.61383373 0.56094989 0.83579847 0.168349 0.54202751 0.66154087 0.10025731 0.28875636 0.058702169 0.33797258 0.28967483 0.012106657 0.05502726 0.51525924 0.24152749 0.31492965 0.27294878 0.81856565 0.00095817648 0.6696795 0.27880365 0.24284273 0.33076543 0.93820397 0.16348368 0.45633595 0.42496939 0.34596072 0.55842702 0.33308673 0.41778771 0.35136941 0.76507087 0.023930528 0.21815568 0.86179644 0.2624575 0.51924993 0.77304915 0.11996198 0.1975345 0.021565689 0.36137145 0.37531597 0.96146528 0.10697635 0.52838178 0.35247409 0.35721083 0.54806801 0.11138423 0.18103487 0.85245198 0.062586636 0.4394752 ] } "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" } } ]