[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A13B4_oP102_31_17a11b_8a2b" } "stoichiometric-species" { "source-value" [ "Al" "Co" ] } "a" { "source-value" 7.7087 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.7087e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "y5" "z5" "y6" "z6" "y7" "z7" "y8" "z8" "y9" "z9" "y10" "z10" "y11" "z11" "y12" "z12" "y13" "z13" "y14" "z14" "y15" "z15" "y16" "z16" "y17" "z17" "y18" "z18" "y19" "z19" "y20" "z20" "y21" "z21" "y22" "z22" "y23" "z23" "y24" "z24" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" ] } "parameter-values" { "source-value" [ 1.5812653 2.0530699 0.013715513 0.79443036 0.093742316 0.96184622 0.36316595 0.16885647 0.91828367 0.59566078 0.90354219 0.42569181 0.13670612 0.66107605 0.79748365 0.14485885 0.81753488 0.85011286 0.26904786 0.42622996 0.70553793 0.68448283 0.5988589 0.40221362 0.48352767 0.033246641 0.58482552 0.23244571 0.68133344 0.97828999 0.13525906 0.2183674 0.3647291 0.60842797 0.40376212 0.86592098 0.4201788 0.31929158 0.72709734 0.52155438 0.88324732 0.99929094 0.082454323 0.51046388 0.20245493 0.8291146 0.77490379 0.30674487 0.61803594 0.82806417 0.29532981 0.99865761 0.18400709 0.50758038 0.73203616 0.22234546 0.21900645 0.08491118 0.17388685 0.94046048 0.26385608 0.25494539 0.24870683 0.91404658 0.18350659 0.99504139 0.094887115 0.22996202 0.2120828 0.54017531 0.17268486 0.56018741 0.56369975 0.22257751 0.28177284 0.74418734 0.24996248 0.44433377 0.41316745 0.22255675 0.28412294 0.29272748 0.24484612 0.061987864 0.41193783 0.17787258 0.87693738 0.71728112 0.1774847 0.62125909 0.11056637 ] } "binding-potential-energy-per-atom" { "source-value" -3.8355605003597746 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.145245411969779e-19 } "binding-potential-energy-per-formula" { "source-value" -65.20452850611616 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.044691720034862e-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" "A13B4_oP102_31_17a11b_8a2b" } "stoichiometric-species" { "source-value" [ "Al" "Co" ] } "a" { "source-value" 7.7087 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.7087e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "y5" "z5" "y6" "z6" "y7" "z7" "y8" "z8" "y9" "z9" "y10" "z10" "y11" "z11" "y12" "z12" "y13" "z13" "y14" "z14" "y15" "z15" "y16" "z16" "y17" "z17" "y18" "z18" "y19" "z19" "y20" "z20" "y21" "z21" "y22" "z22" "y23" "z23" "y24" "z24" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" ] } "parameter-values" { "source-value" [ 1.5812653 2.0530699 0.013715513 0.79443036 0.093742316 0.96184622 0.36316595 0.16885647 0.91828367 0.59566078 0.90354219 0.42569181 0.13670612 0.66107605 0.79748365 0.14485885 0.81753488 0.85011286 0.26904786 0.42622996 0.70553793 0.68448283 0.5988589 0.40221362 0.48352767 0.033246641 0.58482552 0.23244571 0.68133344 0.97828999 0.13525906 0.2183674 0.3647291 0.60842797 0.40376212 0.86592098 0.4201788 0.31929158 0.72709734 0.52155438 0.88324732 0.99929094 0.082454323 0.51046388 0.20245493 0.8291146 0.77490379 0.30674487 0.61803594 0.82806417 0.29532981 0.99865761 0.18400709 0.50758038 0.73203616 0.22234546 0.21900645 0.08491118 0.17388685 0.94046048 0.26385608 0.25494539 0.24870683 0.91404658 0.18350659 0.99504139 0.094887115 0.22996202 0.2120828 0.54017531 0.17268486 0.56018741 0.56369975 0.22257751 0.28177284 0.74418734 0.24996248 0.44433377 0.41316745 0.22255675 0.28412294 0.29272748 0.24484612 0.061987864 0.41193783 0.17787258 0.87693738 0.71728112 0.1774847 0.62125909 0.11056637 ] } "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" } } ]