[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB6C6D4_aP68_2_2i_12i_12i_8i" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 4.9791 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.9791e-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" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" ] } "parameter-values" { "source-value" [ 0.74778574 1.028238 110.0821 75.4982 83.9648 0.65953823 0.99379827 0.80029608 0.97181414 0.51228691 0.87098011 0.6574036 0.84557198 0.53362531 0.11232561 0.083717742 0.65846162 0.3477137 0.6294108 0.855001 0.4540331 0.15271527 0.86626345 0.63167654 0.76462802 0.62014896 0.65720895 0.96840074 0.47448218 0.2536623 0.29247324 0.47284467 0.4075457 0.38363386 0.71527745 0.3216053 0.53189686 0.74332967 0.31123396 0.47266036 0.83975806 0.12648236 0.94294936 0.21616648 0.18094244 0.5089771 0.89279432 0.23498033 0.29444325 0.68322005 0.8420937 0.23892381 0.14613572 0.9598685 0.17736443 0.38099459 0.12613442 0.11511721 0.10108254 0.79192866 0.59705252 0.68387437 0.51161528 0.59770507 0.69174742 0.28798216 0.56130049 0.56718186 0.4876175 0.072114263 0.65289744 0.37571604 0.93504515 0.89691534 0.25321606 0.66909297 0.058320123 0.9641064 0.8561049 0.12768154 0.50226673 0.40024831 0.86429512 0.9433582 0.56500977 0.42349397 0.17022484 0.072742002 0.46567457 0.73740573 0.72088596 0.082791076 0.41558158 0.26603891 0.069931863 0.069949724 0.79765133 0.3342833 0.49241258 0.27950899 0.50671651 0.69881741 0.25901383 0.61122782 0.2684847 0.93162623 0.67325854 ] } "binding-potential-energy-per-atom" { "source-value" -50.9638293131389 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -8.16530565046754e-18 } "binding-potential-energy-per-formula" { "source-value" -866.3850983233614 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.388101960579482e-16 } "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" "AB6C6D4_aP68_2_2i_12i_12i_8i" } "stoichiometric-species" { "source-value" [ "C" "H" "N" "O" ] } "a" { "source-value" 4.9791 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.9791e-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" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" ] } "parameter-values" { "source-value" [ 0.74778574 1.028238 110.0821 75.4982 83.9648 0.65953823 0.99379827 0.80029608 0.97181414 0.51228691 0.87098011 0.6574036 0.84557198 0.53362531 0.11232561 0.083717742 0.65846162 0.3477137 0.6294108 0.855001 0.4540331 0.15271527 0.86626345 0.63167654 0.76462802 0.62014896 0.65720895 0.96840074 0.47448218 0.2536623 0.29247324 0.47284467 0.4075457 0.38363386 0.71527745 0.3216053 0.53189686 0.74332967 0.31123396 0.47266036 0.83975806 0.12648236 0.94294936 0.21616648 0.18094244 0.5089771 0.89279432 0.23498033 0.29444325 0.68322005 0.8420937 0.23892381 0.14613572 0.9598685 0.17736443 0.38099459 0.12613442 0.11511721 0.10108254 0.79192866 0.59705252 0.68387437 0.51161528 0.59770507 0.69174742 0.28798216 0.56130049 0.56718186 0.4876175 0.072114263 0.65289744 0.37571604 0.93504515 0.89691534 0.25321606 0.66909297 0.058320123 0.9641064 0.8561049 0.12768154 0.50226673 0.40024831 0.86429512 0.9433582 0.56500977 0.42349397 0.17022484 0.072742002 0.46567457 0.73740573 0.72088596 0.082791076 0.41558158 0.26603891 0.069931863 0.069949724 0.79765133 0.3342833 0.49241258 0.27950899 0.50671651 0.69881741 0.25901383 0.61122782 0.2684847 0.93162623 0.67325854 ] } "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" } } ]