[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 1 "disclaimer" "The forces and stresses failed to converge to the requested tolerance" "prototype-label" { "source-value" "A2BC2_mP20_11_4e_2e_4e" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 6.233468170446745 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.233468170446746e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "z9" "x10" "z10" ] } "parameter-values" { "source-value" [ 0.8040936735811061 0.9972845586548142 89.72899657364366 0.8854030274498328 0.18748493590497528 0.6718205772895309 0.10979211971161784 0.5747832401770201 0.3285769771763829 0.8184941623847035 0.4172397235072234 0.7216505726694997 0.7933671980404089 0.20313315895299988 0.21720675909064013 0.08753313133831031 0.08395930662874895 0.5814694694888436 0.901892305067828 0.3841606074191122 0.4134550476331371 0.9112003268585784 0.6037485769195863 ] } "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_225219372220_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 "disclaimer" "The forces and stresses failed to converge to the requested tolerance" "prototype-label" { "source-value" "A2BC2_mP20_11_4e_2e_4e" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 6.233468170446745 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.233468170446746e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "z9" "x10" "z10" ] } "parameter-values" { "source-value" [ 0.8040936735811061 0.9972845586548142 89.72899657364366 0.8854030274498328 0.18748493590497528 0.6718205772895309 0.10979211971161784 0.5747832401770201 0.3285769771763829 0.8184941623847035 0.4172397235072234 0.7216505726694997 0.7933671980404089 0.20313315895299988 0.21720675909064013 0.08753313133831031 0.08395930662874895 0.5814694694888436 0.901892305067828 0.3841606074191122 0.4134550476331371 0.9112003268585784 0.6037485769195863 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_225219372220_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -5.716955880538263 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -9.1595731294073e-19 } "binding-potential-energy-per-formula" { "source-value" -28.584779402691314 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.57978656470365e-18 } } { "property-id" "tag:staff@noreply.openkim.org,2025-04-15:property/mass-density-crystal-npt" "instance-id" 3 "disclaimer" "The forces and stresses failed to converge to the requested tolerance" "prototype-label" { "source-value" "A2BC2_mP20_11_4e_2e_4e" } "stoichiometric-species" { "source-value" [ "C" "H" "O" ] } "a" { "source-value" 6.233468170446745 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.233468170446746e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "z9" "x10" "z10" ] } "parameter-values" { "source-value" [ 0.8040936735811061 0.9972845586548142 89.72899657364366 0.8854030274498328 0.18748493590497528 0.6718205772895309 0.10979211971161784 0.5747832401770201 0.3285769771763829 0.8184941623847035 0.4172397235072234 0.7216505726694997 0.7933671980404089 0.20313315895299988 0.21720675909064013 0.08753313133831031 0.08395930662874895 0.5814694694888436 0.901892305067828 0.3841606074191122 0.4134550476331371 0.9112003268585784 0.6037485769195863 ] } "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_225219372220_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 1.174459409493964 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 1950.235731600694 } } ]