[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mC24_5_ab3c_2c" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.788 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.788000000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 1.1377725 1.2224514 128.2358 0.032414398 0.049271596 0.70181814 0.31103205 0.30485459 0.73678631 0.64034077 0.37597522 0.51140564 0.01412623 0.73393768 0.72857724 0.49468281 0.23278283 0.26552575 0.13301014 0.58361179 ] } "binding-potential-energy-per-atom" { "source-value" -6.495249123257458 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.040653637729208e-18 } "binding-potential-energy-per-formula" { "source-value" -19.485747369772373 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.121960913187625e-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_mC24_5_ab3c_2c" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.788 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.788000000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 1.1377725 1.2224514 128.2358 0.032414398 0.049271596 0.70181814 0.31103205 0.30485459 0.73678631 0.64034077 0.37597522 0.51140564 0.01412623 0.73393768 0.72857724 0.49468281 0.23278283 0.26552575 0.13301014 0.58361179 ] } "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" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 3 "prototype-label" { "source-value" "A2B_mC24_5_ab3c_2c" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 12.4332 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.24332e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.63675482 0.58644597 149.4425 0.064344537 0.78442724 0.79486245 0.086952 0.01695454 0.41527072 0.048315698 0.59612461 0.32354119 0.29704186 0.8898194 0.19751207 0.99615307 0.16983754 0.39931189 0.18727647 0.17303728 ] } "binding-potential-energy-per-atom" { "source-value" -6.5101498739809776 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.043041001193037e-18 } "binding-potential-energy-per-formula" { "source-value" -19.53044962194293 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.12912300357911e-18 } "coordinates-file" { "source-value" "instance-3.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 4 "prototype-label" { "source-value" "A2B_mC24_5_ab3c_2c" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 12.4332 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.24332e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "y2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.63675482 0.58644597 149.4425 0.064344537 0.78442724 0.79486245 0.086952 0.01695454 0.41527072 0.048315698 0.59612461 0.32354119 0.29704186 0.8898194 0.19751207 0.99615307 0.16983754 0.39931189 0.18727647 0.17303728 ] } "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-4.poscar" } } ]