[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_hR72_148_8f_4f" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 14.118824 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.4118824e-09 } "parameter-names" { "source-value" [ "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" ] } "parameter-values" { "source-value" [ 1.2302512 0.20717053 0.12104878 0.8487545 0.30965999 0.39875257 0.73002233 0.93106171 0.90566652 0.74448553 0.060651442 0.35445068 0.76545664 0.52670503 0.45086315 0.86092592 0.41788813 0.092322699 0.69783263 0.32597602 0.31401405 0.96748219 0.19893335 0.20611742 0.60770479 0.22360359 0.19200223 0.99353437 0.17702001 0.35812898 0.65176737 0.36695239 0.44009912 0.87455457 0.25592367 0.087130117 0.69920514 ] } "binding-potential-energy-per-atom" { "source-value" -19.26624823539348 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.086793274759116e-18 } "binding-potential-energy-per-formula" { "source-value" -57.79874470618044 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.26037982427735e-18 } "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" "A2B_hR72_148_8f_4f" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 14.118824 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.4118824e-09 } "parameter-names" { "source-value" [ "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" ] } "parameter-values" { "source-value" [ 1.2302512 0.20717053 0.12104878 0.8487545 0.30965999 0.39875257 0.73002233 0.93106171 0.90566652 0.74448553 0.060651442 0.35445068 0.76545664 0.52670503 0.45086315 0.86092592 0.41788813 0.092322699 0.69783263 0.32597602 0.31401405 0.96748219 0.19893335 0.20611742 0.60770479 0.22360359 0.19200223 0.99353437 0.17702001 0.35812898 0.65176737 0.36695239 0.44009912 0.87455457 0.25592367 0.087130117 0.69920514 ] } "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" } } ]