[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB3_mC64_9_4a_12a" } "stoichiometric-species" { "source-value" [ "H" "N" ] } "a" { "source-value" 8.5044 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.504400000000001e-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" [ 0.40473167 0.62647571 142.5215 0.40061962 0.030818639 0.19554843 0.337993 0.086785441 0.021627698 0.12875454 0.46226525 0.17064362 0.37656492 0.20027024 0.16056968 0.57797585 0.80023801 0.51112662 0.94689944 0.37431126 0.92121216 0.47499254 0.45027962 0.31531333 0.48179374 0.50211542 0.070809732 0.3902963 0.21312988 0.59528564 0.70901461 0.44107377 0.48982988 0.33155927 0.76112946 0.26605169 0.20682757 0.034856513 0.23805486 0.26539395 0.63321812 0.4159129 0.6450955 0.8063028 0.34645476 0.5165916 0.14183026 0.20656544 0.23649179 0.39120267 0.15663338 ] } "binding-potential-energy-per-atom" { "source-value" -67.1328999159316 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.075587636179662e-17 } "binding-potential-energy-per-formula" { "source-value" -268.5315996637264 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.302350544718647e-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" "AB3_mC64_9_4a_12a" } "stoichiometric-species" { "source-value" [ "H" "N" ] } "a" { "source-value" 8.5044 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.504400000000001e-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" [ 0.40473167 0.62647571 142.5215 0.40061962 0.030818639 0.19554843 0.337993 0.086785441 0.021627698 0.12875454 0.46226525 0.17064362 0.37656492 0.20027024 0.16056968 0.57797585 0.80023801 0.51112662 0.94689944 0.37431126 0.92121216 0.47499254 0.45027962 0.31531333 0.48179374 0.50211542 0.070809732 0.3902963 0.21312988 0.59528564 0.70901461 0.44107377 0.48982988 0.33155927 0.76112946 0.26605169 0.20682757 0.034856513 0.23805486 0.26539395 0.63321812 0.4159129 0.6450955 0.8063028 0.34645476 0.5165916 0.14183026 0.20656544 0.23649179 0.39120267 0.15663338 ] } "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" } } ]