[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_oP36_19_6a_3a" } "stoichiometric-species" { "source-value" [ "H" "O" ] } "a" { "source-value" 7.1996 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.199600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "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" ] } "parameter-values" { "source-value" [ 0.6085477 0.80850325 0.83486624 0.40648059 0.97260321 0.79801302 0.67563698 0.16223461 0.41636536 0.34498212 0.76067365 0.32843596 0.49345825 0.53910145 0.4546299 0.77635186 0.25551875 0.47039927 0.99406005 0.48133834 0.75622692 0.60332754 0.99960113 0.41082361 0.54710311 0.67551875 0.552414 0.90009622 0.34767019 ] } "binding-potential-energy-per-atom" { "source-value" -3.9641553667842135 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.351277102207366e-19 } "binding-potential-energy-per-formula" { "source-value" -11.89246610035264 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.90538313066221e-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_oP36_19_6a_3a" } "stoichiometric-species" { "source-value" [ "H" "O" ] } "a" { "source-value" 7.1996 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.199600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "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" ] } "parameter-values" { "source-value" [ 0.6085477 0.80850325 0.83486624 0.40648059 0.97260321 0.79801302 0.67563698 0.16223461 0.41636536 0.34498212 0.76067365 0.32843596 0.49345825 0.53910145 0.4546299 0.77635186 0.25551875 0.47039927 0.99406005 0.48133834 0.75622692 0.60332754 0.99960113 0.41082361 0.54710311 0.67551875 0.552414 0.90009622 0.34767019 ] } "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_oP36_19_6a_3a" } "stoichiometric-species" { "source-value" [ "H" "O" ] } "a" { "source-value" 6.7746 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.774600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "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" ] } "parameter-values" { "source-value" [ 0.84689871 0.69515543 0.1257813 0.69120732 0.1744559 0.99668808 0.91169565 0.056311985 0.77354506 0.53489808 0.19704361 0.594913 0.38351118 0.32910077 0.59592825 0.18034232 0.99214215 0.79992829 0.091746631 0.8540235 0.9792619 0.74343747 0.15031361 0.62854405 0.54544569 0.24663105 0.72777913 0.097874468 0.044601706 ] } "binding-potential-energy-per-atom" { "source-value" -3.968072523069104 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.357553078478744e-19 } "binding-potential-energy-per-formula" { "source-value" -11.904217569207312 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.907265923543623e-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_oP36_19_6a_3a" } "stoichiometric-species" { "source-value" [ "H" "O" ] } "a" { "source-value" 6.7746 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.774600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "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" ] } "parameter-values" { "source-value" [ 0.84689871 0.69515543 0.1257813 0.69120732 0.1744559 0.99668808 0.91169565 0.056311985 0.77354506 0.53489808 0.19704361 0.594913 0.38351118 0.32910077 0.59592825 0.18034232 0.99214215 0.79992829 0.091746631 0.8540235 0.9792619 0.74343747 0.15031361 0.62854405 0.54544569 0.24663105 0.72777913 0.097874468 0.044601706 ] } "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" } } ]