[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB6C_mP32_4_2a_12a_2a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 3.6013 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.6013e-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" ] } "parameter-values" { "source-value" [ 0.42515203 1.1584428 93.0545 0.55187657 0.99971919 0.15826214 0.1597218 0.65987482 0.098471552 0.45613769 0.52242804 0.47370409 0.63163658 0.49043225 0.34454627 0.31453861 0.54196203 0.56842819 0.45458863 0.51856284 0.3311984 0.45854914 0.73520651 0.59042398 0.55142424 0.79508965 0.40865435 0.11833753 0.53966639 0.47612373 0.053514405 0.72443161 0.36068948 0.75357869 0.74299569 0.3631351 0.034990877 0.92306689 0.48447215 0.84516886 0.72018782 0.13653825 0.096653495 0.22553252 0.56049263 0.2870422 0.032448868 0.41666413 0.9022487 0.23050249 0.2971094 ] } "binding-potential-energy-per-atom" { "source-value" -38.13114701021555 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.109283276738631e-18 } "binding-potential-energy-per-formula" { "source-value" -305.0491760817244 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.887426621390905e-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_mP32_4_2a_12a_2a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 3.6013 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.6013e-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" ] } "parameter-values" { "source-value" [ 0.42515203 1.1584428 93.0545 0.55187657 0.99971919 0.15826214 0.1597218 0.65987482 0.098471552 0.45613769 0.52242804 0.47370409 0.63163658 0.49043225 0.34454627 0.31453861 0.54196203 0.56842819 0.45458863 0.51856284 0.3311984 0.45854914 0.73520651 0.59042398 0.55142424 0.79508965 0.40865435 0.11833753 0.53966639 0.47612373 0.053514405 0.72443161 0.36068948 0.75357869 0.74299569 0.3631351 0.034990877 0.92306689 0.48447215 0.84516886 0.72018782 0.13653825 0.096653495 0.22553252 0.56049263 0.2870422 0.032448868 0.41666413 0.9022487 0.23050249 0.2971094 ] } "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" } } ]