[ { "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" "A2B2C2D_oP28_62_2c_2c_2c_c" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 8.071539790062458 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.071539790062458e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" ] } "parameter-values" { "source-value" [ 0.627232343336237 0.9261678469649473 0.25116756831949827 0.6186582477126072 0.12853340922879086 0.4704392336620291 0.015722308004686436 0.7984676037383385 0.4288644443226399 0.4314551406901337 0.41151187773351183 0.5690473148686939 0.039759731197826165 0.3586677779293592 0.2024418065345177 0.7893523493178796 ] } "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_245273803065_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" "A2B2C2D_oP28_62_2c_2c_2c_c" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 8.071539790062458 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.071539790062458e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" ] } "parameter-values" { "source-value" [ 0.627232343336237 0.9261678469649473 0.25116756831949827 0.6186582477126072 0.12853340922879086 0.4704392336620291 0.015722308004686436 0.7984676037383385 0.4288644443226399 0.4314551406901337 0.41151187773351183 0.5690473148686939 0.039759731197826165 0.3586677779293592 0.2024418065345177 0.7893523493178796 ] } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_245273803065_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "binding-potential-energy-per-atom" { "source-value" -5.2046713233903805 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.338802781985925e-19 } "binding-potential-energy-per-formula" { "source-value" -36.432699263732665 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.837161947390148e-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" "A2B2C2D_oP28_62_2c_2c_2c_c" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 8.071539790062458 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.071539790062458e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" ] } "parameter-values" { "source-value" [ 0.627232343336237 0.9261678469649473 0.25116756831949827 0.6186582477126072 0.12853340922879086 0.4704392336620291 0.015722308004686436 0.7984676037383385 0.4288644443226399 0.4314551406901337 0.41151187773351183 0.5690473148686939 0.039759731197826165 0.3586677779293592 0.2024418065345177 0.7893523493178796 ] } "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_245273803065_000" ] ] } "coordinates-file" { "source-value" "instance-3.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-3.poscar" } "mass-density" { "source-value" 0.9172484995233362 "source-unit" "amu/angstrom^3" "si-unit" "kg / m^3" "si-value" 1523.126967238731 } } ]