[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_aP12_1_8a_4a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 3.3116 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3116e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.96473004 1.294329 88.5082 111.1011 93.8272 0.24720021 0.68096293 0.457176 0.62934209 0.56105359 0.66582648 0.0042342498 0.75674333 0.79903748 0.50438212 0.49610202 0.35316824 0.96829932 0.33847179 0.80213716 0.27097203 0.56403542 0.04278105 0.2961362 0.52721677 0.75310089 0.9177357 0.53753464 0.52822816 0.21327559 0.05773069 0.14946513 0.83615968 0.034507875 0.44440394 0.7921638 0.53972625 0.098640601 0.49108898 0.041194707 0.77210485 ] } "binding-potential-energy-per-atom" { "source-value" -30.56460560023319 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.896989692011916e-18 } "binding-potential-energy-per-formula" { "source-value" -91.69381680069957 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.469096907603575e-17 } "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_aP12_1_8a_4a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 3.3116 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3116e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.96473004 1.294329 88.5082 111.1011 93.8272 0.24720021 0.68096293 0.457176 0.62934209 0.56105359 0.66582648 0.0042342498 0.75674333 0.79903748 0.50438212 0.49610202 0.35316824 0.96829932 0.33847179 0.80213716 0.27097203 0.56403542 0.04278105 0.2961362 0.52721677 0.75310089 0.9177357 0.53753464 0.52822816 0.21327559 0.05773069 0.14946513 0.83615968 0.034507875 0.44440394 0.7921638 0.53972625 0.098640601 0.49108898 0.041194707 0.77210485 ] } "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_aP12_1_8a_4a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.1083 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.1083e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.7843877 0.82681401 73.054 103.9882 94.7438 0.20272768 0.97869172 0.92376159 0.43529369 0.023768935 0.72702879 0.68534805 0.7230564 0.91138078 0.95032959 0.21637725 0.68997462 0.94342017 0.791143 0.72591055 0.68022814 0.023184005 0.56664821 0.13312211 0.071496813 0.50197647 0.3755504 0.032796617 0.32124968 0.052938978 0.63343387 0.29853806 0.58759048 0.54742661 0.45394266 0.29993568 0.48813465 0.89811115 0.75873668 0.16907835 0.087057626 ] } "binding-potential-energy-per-atom" { "source-value" -30.04268301088872 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.813368474271467e-18 } "binding-potential-energy-per-formula" { "source-value" -90.12804903266615 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.44401054228144e-17 } "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_aP12_1_8a_4a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.1083 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.1083e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.7843877 0.82681401 73.054 103.9882 94.7438 0.20272768 0.97869172 0.92376159 0.43529369 0.023768935 0.72702879 0.68534805 0.7230564 0.91138078 0.95032959 0.21637725 0.68997462 0.94342017 0.791143 0.72591055 0.68022814 0.023184005 0.56664821 0.13312211 0.071496813 0.50197647 0.3755504 0.032796617 0.32124968 0.052938978 0.63343387 0.29853806 0.58759048 0.54742661 0.45394266 0.29993568 0.48813465 0.89811115 0.75873668 0.16907835 0.087057626 ] } "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" } } ]