[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB4C4D2_aP44_2_2i_8i_8i_4i" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 2.632 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.632e-10 } "binding-potential-energy-per-atom" { "source-value" -52.99505817429158 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.490744392432067e-18 } "binding-potential-energy-per-formula" { "source-value" -582.9456399172074 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.339818831675273e-17 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" ] } "parameter-values" { "source-value" [ 1.3674012 2.2413754 88.5331 102.4454 87.5442 0.51130122 0.53375058 0.78089247 0.61463632 0.82423979 0.95452885 0.91436767 0.69366284 0.90664479 0.30827342 0.83268674 0.78772208 0.30000498 0.71560499 0.85924953 0.79956178 0.088900742 0.77197458 0.79710721 0.11214297 0.91949037 0.7372852 0.99768093 0.84448738 0.60787662 0.63100686 0.091732782 0.88534143 0.5377401 0.883412 0.99943171 0.70683728 0.15596614 0.81763844 0.29136548 0.44105521 0.066221713 0.015244632 0.68284758 0.99252311 0.65077889 0.75076524 0.094241325 0.92609955 0.90849986 0.24381949 0.56663842 0.98949804 0.57477811 0.89065266 0.69583288 0.63184689 0.25597537 0.63681635 0.68439593 0.59559227 0.55362362 0.27024547 0.064584473 0.50279227 0.13263867 0.36228717 0.63614349 0.46264275 0.16472914 0.82513586 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "AB4C4D2_aP44_2_2i_8i_8i_4i" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 2.632 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.632e-10 } "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 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" ] } "parameter-values" { "source-value" [ 1.3674012 2.2413754 88.5331 102.4454 87.5442 0.51130122 0.53375058 0.78089247 0.61463632 0.82423979 0.95452885 0.91436767 0.69366284 0.90664479 0.30827342 0.83268674 0.78772208 0.30000498 0.71560499 0.85924953 0.79956178 0.088900742 0.77197458 0.79710721 0.11214297 0.91949037 0.7372852 0.99768093 0.84448738 0.60787662 0.63100686 0.091732782 0.88534143 0.5377401 0.883412 0.99943171 0.70683728 0.15596614 0.81763844 0.29136548 0.44105521 0.066221713 0.015244632 0.68284758 0.99252311 0.65077889 0.75076524 0.094241325 0.92609955 0.90849986 0.24381949 0.56663842 0.98949804 0.57477811 0.89065266 0.69583288 0.63184689 0.25597537 0.63681635 0.68439593 0.59559227 0.55362362 0.27024547 0.064584473 0.50279227 0.13263867 0.36228717 0.63614349 0.46264275 0.16472914 0.82513586 ] } } ]