[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2BC8D2_aP104_2_8i_4i_32i_8i" } "stoichiometric-species" { "source-value" [ "Al" "Ca" "O" "Si" ] } "a" { "source-value" 6.7059 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.7059e-10 } "binding-potential-energy-per-atom" { "source-value" -23.87235371926164 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -3.824772732758399e-18 } "binding-potential-energy-per-formula" { "source-value" -310.3405983504013 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.972204552585919e-17 } "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" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" "x39" "y39" "z39" "x40" "y40" "z40" "x41" "y41" "z41" "x42" "y42" "z42" "x43" "y43" "z43" "x44" "y44" "z44" "x45" "y45" "z45" "x46" "y46" "z46" "x47" "y47" "z47" "x48" "y48" "z48" "x49" "y49" "z49" "x50" "y50" "z50" "x51" "y51" "z51" "x52" "y52" "z52" ] } "parameter-values" { "source-value" [ 1.5146065 1.2915791 100.0903 81.9538 74.2311 0.95353465 0.91643293 0.83040707 0.97461165 0.52585954 0.3109088 0.14750348 0.19343323 0.97778357 0.63424535 0.80420964 0.56733889 0.95614904 1.4093344e-05 0.38112283 0.91754333 0.34464594 0.85516232 0.6965939 0.16400873 0.29496464 0.55255316 0.75055142 0.93300205 0.366032 0.89710122 0.40521046 0.52169875 0.0091663218 0.8428301 0.22518007 0.438243 0.9332766 0.53950305 0.59318239 0.37271573 0.019214119 0.051522831 0.96818747 0.8764243 0.80499788 0.46145187 0.13728239 0.60725956 0.42113383 0.13265518 0.28781882 0.37028167 0.45030734 0.52813771 0.072965171 0.14433952 0.017044466 0.82702001 0.23074337 0.63836943 0.29749887 0.87111963 0.19079965 0.42719717 0.1048286 0.67137935 0.92892697 0.03934006 0.17851153 0.67756667 0.16057285 0.77226063 0.3087584 0.42442363 0.31270103 0.28965733 0.95771879 0.64807911 0.84813519 0.4348315 0.60597492 0.96707193 0.07436911 0.14054897 0.4103873 0.16868199 0.11621696 0.75755778 0.23093698 0.097665938 0.59995811 0.021723479 0.72761975 0.5233758 0.88896157 0.67658768 0.46857593 0.17838405 0.3548303 0.25353059 0.0071891611 0.76984018 0.67423509 0.074828874 0.72755379 0.80248596 0.95246988 0.16467712 0.55023274 0.80423125 0.84212093 0.70438768 0.74955338 0.28415345 0.99758827 0.96770342 0.29232637 0.63164674 0.19675118 0.7213279 0.43421325 0.30456143 0.23568891 0.25112577 0.016432506 0.60135225 0.54648012 0.8730315 0.75803957 0.79459476 0.9904152 0.35063278 0.30145769 0.88105192 0.2036079 0.067601618 0.89680169 0.1414222 0.84447109 0.21686153 0.43432502 0.43990012 0.77302148 0.73947303 0.30580067 0.61463097 0.29511875 0.83955127 0.75974461 0.36176838 0.41041125 0.3425707 0.65186349 0.80482826 0.24708366 0.91773497 0.96091292 0.32485146 0.46421383 0.21249485 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "A2BC8D2_aP104_2_8i_4i_32i_8i" } "stoichiometric-species" { "source-value" [ "Al" "Ca" "O" "Si" ] } "a" { "source-value" 6.7059 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.7059e-10 } "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 } "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" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" "x39" "y39" "z39" "x40" "y40" "z40" "x41" "y41" "z41" "x42" "y42" "z42" "x43" "y43" "z43" "x44" "y44" "z44" "x45" "y45" "z45" "x46" "y46" "z46" "x47" "y47" "z47" "x48" "y48" "z48" "x49" "y49" "z49" "x50" "y50" "z50" "x51" "y51" "z51" "x52" "y52" "z52" ] } "parameter-values" { "source-value" [ 1.5146065 1.2915791 100.0903 81.9538 74.2311 0.95353465 0.91643293 0.83040707 0.97461165 0.52585954 0.3109088 0.14750348 0.19343323 0.97778357 0.63424535 0.80420964 0.56733889 0.95614904 1.4093344e-05 0.38112283 0.91754333 0.34464594 0.85516232 0.6965939 0.16400873 0.29496464 0.55255316 0.75055142 0.93300205 0.366032 0.89710122 0.40521046 0.52169875 0.0091663218 0.8428301 0.22518007 0.438243 0.9332766 0.53950305 0.59318239 0.37271573 0.019214119 0.051522831 0.96818747 0.8764243 0.80499788 0.46145187 0.13728239 0.60725956 0.42113383 0.13265518 0.28781882 0.37028167 0.45030734 0.52813771 0.072965171 0.14433952 0.017044466 0.82702001 0.23074337 0.63836943 0.29749887 0.87111963 0.19079965 0.42719717 0.1048286 0.67137935 0.92892697 0.03934006 0.17851153 0.67756667 0.16057285 0.77226063 0.3087584 0.42442363 0.31270103 0.28965733 0.95771879 0.64807911 0.84813519 0.4348315 0.60597492 0.96707193 0.07436911 0.14054897 0.4103873 0.16868199 0.11621696 0.75755778 0.23093698 0.097665938 0.59995811 0.021723479 0.72761975 0.5233758 0.88896157 0.67658768 0.46857593 0.17838405 0.3548303 0.25353059 0.0071891611 0.76984018 0.67423509 0.074828874 0.72755379 0.80248596 0.95246988 0.16467712 0.55023274 0.80423125 0.84212093 0.70438768 0.74955338 0.28415345 0.99758827 0.96770342 0.29232637 0.63164674 0.19675118 0.7213279 0.43421325 0.30456143 0.23568891 0.25112577 0.016432506 0.60135225 0.54648012 0.8730315 0.75803957 0.79459476 0.9904152 0.35063278 0.30145769 0.88105192 0.2036079 0.067601618 0.89680169 0.1414222 0.84447109 0.21686153 0.43432502 0.43990012 0.77302148 0.73947303 0.30580067 0.61463097 0.29511875 0.83955127 0.75974461 0.36176838 0.41041125 0.3425707 0.65186349 0.80482826 0.24708366 0.91773497 0.96091292 0.32485146 0.46421383 0.21249485 ] } } ]