[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B8C6D3_mP76_14_2e_8e_6e_3e" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 4.8396 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.839600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "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" ] } "parameter-values" { "source-value" [ 0.77398959 1.0419869 105.0264 0.99113509 0.76136861 0.88271339 0.32055089 0.052986856 0.96842767 0.16971134 0.88182422 0.010175694 0.80364246 0.70601952 0.1854738 0.21174678 0.80918368 0.90943699 0.12182198 0.77206507 0.076739193 0.064657603 0.97518978 0.021952228 0.4737894 0.8582615 0.047054345 0.51160493 0.7226993 0.21243897 0.56459171 0.82020268 0.14620756 0.1990393 0.9614522 0.21187466 0.32457617 0.68987353 0.084323397 0.13469753 0.91995459 0.71563977 0.40559332 0.75539827 0.85994403 0.61020883 0.60045043 0.067690854 0.69724807 0.69851954 0.82828609 0.8713407 0.54301001 0.047491531 0.52855511 0.011008665 0.78103491 0.9444809 0.85198927 0.12047458 ] } "binding-potential-energy-per-atom" { "source-value" -49.7165803709663 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -7.965474339274525e-18 } "binding-potential-energy-per-formula" { "source-value" -944.6150270483597 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.51344012446216e-16 } "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" "A2B8C6D3_mP76_14_2e_8e_6e_3e" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 4.8396 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.839600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "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" ] } "parameter-values" { "source-value" [ 0.77398959 1.0419869 105.0264 0.99113509 0.76136861 0.88271339 0.32055089 0.052986856 0.96842767 0.16971134 0.88182422 0.010175694 0.80364246 0.70601952 0.1854738 0.21174678 0.80918368 0.90943699 0.12182198 0.77206507 0.076739193 0.064657603 0.97518978 0.021952228 0.4737894 0.8582615 0.047054345 0.51160493 0.7226993 0.21243897 0.56459171 0.82020268 0.14620756 0.1990393 0.9614522 0.21187466 0.32457617 0.68987353 0.084323397 0.13469753 0.91995459 0.71563977 0.40559332 0.75539827 0.85994403 0.61020883 0.60045043 0.067690854 0.69724807 0.69851954 0.82828609 0.8713407 0.54301001 0.047491531 0.52855511 0.011008665 0.78103491 0.9444809 0.85198927 0.12047458 ] } "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" } } ]