[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A9B2_aP22_1_18a_4a" } "stoichiometric-species" { "source-value" [ "Al" "Fe" ] } "a" { "source-value" 7.4638 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.463800000000001e-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" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" ] } "parameter-values" { "source-value" [ 1.1877462 0.6936681 93.6322 93.4373 85.9941 0.6898494 0.56643801 0.46486822 0.9569621 0.064558054 0.93536447 0.019437942 0.7805612 0.20715821 0.4890596 0.72674877 0.80717197 0.99267351 0.3734963 0.6659407 0.53751021 0.15553843 0.26200671 0.65144742 0.84399465 0.24826028 0.15339885 0.64184667 0.72561251 0.28695614 0.20741727 0.85475968 0.82846566 0.31685746 0.1970143 0.29816062 0.94153708 0.10342608 0.79727798 0.58053683 0.97064108 0.59617758 0.014122312 0.76110533 0.13609964 0.47050425 0.14932962 0.88664651 0.061770255 0.43214261 0.38807266 0.40787091 0.52956464 0.21508702 0.93075751 0.59453071 0.48327941 0.44559589 0.035070186 0.36841415 0.68812549 0.31593854 0.86183702 0.80369835 0.68328631 0.68733282 0.28429025 0.71292113 0.17585378 0.19373409 0.34488675 ] } "binding-potential-energy-per-atom" { "source-value" -3.567110321202212 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.715140807530419e-19 } "binding-potential-energy-per-formula" { "source-value" -39.23821353322433 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.28665488828346e-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" "A9B2_aP22_1_18a_4a" } "stoichiometric-species" { "source-value" [ "Al" "Fe" ] } "a" { "source-value" 7.4638 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.463800000000001e-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" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" ] } "parameter-values" { "source-value" [ 1.1877462 0.6936681 93.6322 93.4373 85.9941 0.6898494 0.56643801 0.46486822 0.9569621 0.064558054 0.93536447 0.019437942 0.7805612 0.20715821 0.4890596 0.72674877 0.80717197 0.99267351 0.3734963 0.6659407 0.53751021 0.15553843 0.26200671 0.65144742 0.84399465 0.24826028 0.15339885 0.64184667 0.72561251 0.28695614 0.20741727 0.85475968 0.82846566 0.31685746 0.1970143 0.29816062 0.94153708 0.10342608 0.79727798 0.58053683 0.97064108 0.59617758 0.014122312 0.76110533 0.13609964 0.47050425 0.14932962 0.88664651 0.061770255 0.43214261 0.38807266 0.40787091 0.52956464 0.21508702 0.93075751 0.59453071 0.48327941 0.44559589 0.035070186 0.36841415 0.68812549 0.31593854 0.86183702 0.80369835 0.68328631 0.68733282 0.28429025 0.71292113 0.17585378 0.19373409 0.34488675 ] } "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" } } ]