[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A9B5_aP28_1_18a_10a" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 5.0071 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.0071e-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" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" ] } "parameter-values" { "source-value" [ 1.4352819 1.4852709 66.8517 93.0473 71.6785 0.87946303 0.75686484 0.53656823 0.85706255 0.85294888 0.96696434 0.60653958 0.84504829 0.9308988 0.12658621 0.63921851 0.51840453 0.24310556 0.59529959 0.15790084 0.081677245 0.69324877 0.98208374 0.94919016 0.25978285 0.40975128 0.23477543 0.15477166 0.48323613 0.83414128 0.71461713 0.89949124 0.094898655 0.34045268 0.48433539 0.39466267 0.9775023 0.77784683 0.63019997 0.86327897 0.75013537 0.10374321 0.68000817 0.67650836 0.83746909 0.72544842 0.71735042 0.32547405 0.52136991 0.68270081 0.48720586 0.059149166 0.61031347 0.26329676 0.17951042 0.64768631 0.066122655 0.60682353 0.85849854 0.55436997 0.17676122 0.88414528 0.21713983 0.92448271 0.076334774 0.5124624 0.5721742 0.93541943 0.97371947 0.99050828 0.68804223 0.94280077 0.40896242 0.72431415 0.48684402 0.40031351 0.45514747 0.41484668 0.82332615 0.50405998 0.76083262 0.079286491 0.29239822 0.83276751 0.66447255 0.26499558 0.1386028 0.32836842 0.14446827 ] } "binding-potential-energy-per-atom" { "source-value" -18.501196263056677 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.964218435371752e-18 } "binding-potential-energy-per-formula" { "source-value" -259.0167476827935 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.149905809520453e-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" "A9B5_aP28_1_18a_10a" } "stoichiometric-species" { "source-value" [ "O" "Ti" ] } "a" { "source-value" 5.0071 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.0071e-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" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" ] } "parameter-values" { "source-value" [ 1.4352819 1.4852709 66.8517 93.0473 71.6785 0.87946303 0.75686484 0.53656823 0.85706255 0.85294888 0.96696434 0.60653958 0.84504829 0.9308988 0.12658621 0.63921851 0.51840453 0.24310556 0.59529959 0.15790084 0.081677245 0.69324877 0.98208374 0.94919016 0.25978285 0.40975128 0.23477543 0.15477166 0.48323613 0.83414128 0.71461713 0.89949124 0.094898655 0.34045268 0.48433539 0.39466267 0.9775023 0.77784683 0.63019997 0.86327897 0.75013537 0.10374321 0.68000817 0.67650836 0.83746909 0.72544842 0.71735042 0.32547405 0.52136991 0.68270081 0.48720586 0.059149166 0.61031347 0.26329676 0.17951042 0.64768631 0.066122655 0.60682353 0.85849854 0.55436997 0.17676122 0.88414528 0.21713983 0.92448271 0.076334774 0.5124624 0.5721742 0.93541943 0.97371947 0.99050828 0.68804223 0.94280077 0.40896242 0.72431415 0.48684402 0.40031351 0.45514747 0.41484668 0.82332615 0.50405998 0.76083262 0.079286491 0.29239822 0.83276751 0.66447255 0.26499558 0.1386028 0.32836842 0.14446827 ] } "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" } } ]