[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB6C_oC32_36_a_2a2b_a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 2.075 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.075e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 2.5865542 1.0068434 0.10652601 0.88974417 0.69271128 0.9941008 0.72683695 0.71691753 0.59362136 0.39565616 0.72042515 0.76357697 0.66370625 0.85568335 0.7869765 0.91643967 ] } "binding-potential-energy-per-atom" { "source-value" -34.724244373302696 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.563437296821155e-18 } "binding-potential-energy-per-formula" { "source-value" -277.79395498642157 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.450749837456924e-17 } "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" "AB6C_oC32_36_a_2a2b_a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 2.075 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.075e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 2.5865542 1.0068434 0.10652601 0.88974417 0.69271128 0.9941008 0.72683695 0.71691753 0.59362136 0.39565616 0.72042515 0.76357697 0.66370625 0.85568335 0.7869765 0.91643967 ] } "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" "AB6C_oC32_36_a_2a2b_a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 2.7806 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.7806e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 1.0124074 1.1620514 0.14923189 0.61918639 0.38907751 0.32817294 0.18122447 0.28873216 0.35221394 0.024887959 0.67633922 0.99462138 0.77928834 0.30848173 0.78590462 0.32948355 ] } "binding-potential-energy-per-atom" { "source-value" -30.61569880833421 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.905175726429471e-18 } "binding-potential-energy-per-formula" { "source-value" -244.92559046667367 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.924140581143577e-17 } "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" "AB6C_oC32_36_a_2a2b_a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 2.7806 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.7806e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 1.0124074 1.1620514 0.14923189 0.61918639 0.38907751 0.32817294 0.18122447 0.28873216 0.35221394 0.024887959 0.67633922 0.99462138 0.77928834 0.30848173 0.78590462 0.32948355 ] } "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" "AB6C_oC32_36_a_2a2b_a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 2.5276 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.5276e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 0.74220605 2.0267052 0.36111672 0.31337864 0.61731434 0.12547485 0.13572065 0.70317795 0.13898171 0.035308273 0.79995363 0.21745807 0.64477538 0.87993741 0.64214382 0.025897045 ] } "binding-potential-energy-per-atom" { "source-value" -34.2374952278281 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.485451486071268e-18 } "binding-potential-energy-per-formula" { "source-value" -273.8999618226248 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.388361188857015e-17 } "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" "AB6C_oC32_36_a_2a2b_a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 2.5276 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.5276e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" ] } "parameter-values" { "source-value" [ 0.74220605 2.0267052 0.36111672 0.31337864 0.61731434 0.12547485 0.13572065 0.70317795 0.13898171 0.035308273 0.79995363 0.21745807 0.64477538 0.87993741 0.64214382 0.025897045 ] } "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" } } ]