[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B8C_oP88_19_4a_16a_2a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 6.1205 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.1205e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "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" [ 0.45702149 0.76848297 0.36502204 0.77175357 0.42729899 0.24385794 0.20108771 0.59061418 0.51458269 0.78149018 0.089321032 0.78387248 0.19947127 0.79524533 0.41411696 0.45652405 0.69866479 0.52250242 0.44477481 0.78717525 0.51088334 0.65887 0.83227472 0.60027258 0.58824145 0.8269377 0.47782443 0.76994731 0.63222397 0.60946926 0.37231291 0.83256866 0.5439187 0.48292215 0.90998576 0.39626024 0.65566372 0.66258254 0.48652129 0.59539179 0.71289347 0.37146578 0.47755719 0.58637465 0.49724046 0.37306382 0.66531232 0.43936681 0.76100926 0.76031146 0.46124894 0.27611105 0.76711341 0.36861455 0.27998136 0.73321211 0.46546121 0.54604041 0.59335218 0.58362906 0.78435384 0.87810229 0.38206651 0.50121308 0.89537978 0.63101171 0.52353844 0.63097401 ] } "binding-potential-energy-per-atom" { "source-value" -34.07503109396672 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.459421862157694e-18 } "binding-potential-energy-per-formula" { "source-value" -374.82534203363394 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.005364048373463e-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" "A2B8C_oP88_19_4a_16a_2a" } "stoichiometric-species" { "source-value" [ "B" "H" "N" ] } "a" { "source-value" 6.1205 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.1205e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "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" [ 0.45702149 0.76848297 0.36502204 0.77175357 0.42729899 0.24385794 0.20108771 0.59061418 0.51458269 0.78149018 0.089321032 0.78387248 0.19947127 0.79524533 0.41411696 0.45652405 0.69866479 0.52250242 0.44477481 0.78717525 0.51088334 0.65887 0.83227472 0.60027258 0.58824145 0.8269377 0.47782443 0.76994731 0.63222397 0.60946926 0.37231291 0.83256866 0.5439187 0.48292215 0.90998576 0.39626024 0.65566372 0.66258254 0.48652129 0.59539179 0.71289347 0.37146578 0.47755719 0.58637465 0.49724046 0.37306382 0.66531232 0.43936681 0.76100926 0.76031146 0.46124894 0.27611105 0.76711341 0.36861455 0.27998136 0.73321211 0.46546121 0.54604041 0.59335218 0.58362906 0.78435384 0.87810229 0.38206651 0.50121308 0.89537978 0.63101171 0.52353844 0.63097401 ] } "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" } } ]