[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_mP24_14_4e_2e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.536305801144296 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.536305801144297e-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" ] } "parameter-values" { "source-value" [ 0.5853555738515455 1.1540292740808211 125.07159609727445 0.1963402531802263 0.16775966828825872 0.17270178336046182 0.9466289843274132 0.19972995611896138 0.7355216873403352 0.49821879143079384 0.026432969813050544 0.7922246873037047 0.7050480535372627 0.660905569738006 0.02142181578381841 0.876646914490425 0.8942266259732392 0.7119016403779455 0.37309875621495503 0.23795612745333772 0.16222919045251372 ] } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_464263304988_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 2 "prototype-label" { "source-value" "A2B_mP24_14_4e_2e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.536305801144296 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.536305801144297e-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" ] } "parameter-values" { "source-value" [ 0.5853555738515455 1.1540292740808211 125.07159609727445 0.1963402531802263 0.16775966828825872 0.17270178336046182 0.9466289843274132 0.19972995611896138 0.7355216873403352 0.49821879143079384 0.026432969813050544 0.7922246873037047 0.7050480535372627 0.660905569738006 0.02142181578381841 0.876646914490425 0.8942266259732392 0.7119016403779455 0.37309875621495503 0.23795612745333772 0.16222919045251372 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_464263304988_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -7.6259918242116305 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.221818591182691e-18 } "binding-potential-energy-per-formula" { "source-value" -22.87797547263489 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.665455773548073e-18 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "prototype-label" { "source-value" "A2B_mP24_14_4e_2e" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.536305801144296 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.536305801144297e-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" ] } "parameter-values" { "source-value" [ 0.5853555738515455 1.1540292740808211 125.07159609727445 0.1963402531802263 0.16775966828825872 0.17270178336046182 0.9466289843274132 0.19972995611896138 0.7355216873403352 0.49821879143079384 0.026432969813050544 0.7922246873037047 0.7050480535372627 0.660905569738006 0.02142181578381841 0.876646914490425 0.8942266259732392 0.7119016403779455 0.37309875621495503 0.23795612745333772 0.16222919045251372 ] } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_464263304988_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.3976907775459237 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 2320.920139141536 } } ]