[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_aP18_1_12a_6a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.5995 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.5995e-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" ] } "parameter-values" { "source-value" [ 0.80810667 0.99434806 80.7496 64.8275 68.8382 0.66196634 0.95003127 0.86586343 0.38853387 0.65956039 0.57630205 0.31652711 0.83675235 0.96618143 0.55389962 0.19277464 0.5579793 0.90072085 0.8262351 0.16315219 0.50213422 0.15504451 0.23973652 0.7517059 0.47472528 0.6768387 0.062620586 0.08595601 0.36852969 0.61335956 0.58849909 0.18234631 0.15932662 0.55233812 0.39181896 0.31158573 0.37961718 0.93675801 0.15344351 0.19707935 0.71752792 0.46439945 0.57061315 0.78762378 0.030494656 0.31018068 0.53632283 0.39399599 0.10075726 0.80820893 0.45874291 0.41865179 0.38363475 0.10600293 0.82791745 0.23136009 0.67124013 0.87226639 0.11084846 ] } "binding-potential-energy-per-atom" { "source-value" -13.470183323383711 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -2.158161297642185e-18 } "binding-potential-energy-per-formula" { "source-value" -40.41054997015114 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.474483892926555e-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_aP18_1_12a_6a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.5995 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.5995e-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" ] } "parameter-values" { "source-value" [ 0.80810667 0.99434806 80.7496 64.8275 68.8382 0.66196634 0.95003127 0.86586343 0.38853387 0.65956039 0.57630205 0.31652711 0.83675235 0.96618143 0.55389962 0.19277464 0.5579793 0.90072085 0.8262351 0.16315219 0.50213422 0.15504451 0.23973652 0.7517059 0.47472528 0.6768387 0.062620586 0.08595601 0.36852969 0.61335956 0.58849909 0.18234631 0.15932662 0.55233812 0.39181896 0.31158573 0.37961718 0.93675801 0.15344351 0.19707935 0.71752792 0.46439945 0.57061315 0.78762378 0.030494656 0.31018068 0.53632283 0.39399599 0.10075726 0.80820893 0.45874291 0.41865179 0.38363475 0.10600293 0.82791745 0.23136009 0.67124013 0.87226639 0.11084846 ] } "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" } } ]