[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "AB3C14D7_aP50_2_i_3i_14i_7i" } "stoichiometric-species" { "source-value" [ "Ce" "Cl" "H" "O" ] } "a" { "source-value" 7.9735 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.973499999999999e-10 } "binding-potential-energy-per-atom" { "source-value" -3.8981236446400844 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -6.245482619885262e-19 } "binding-potential-energy-per-formula" { "source-value" -97.45309111600211 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.561370654971316e-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" ] } "parameter-values" { "source-value" [ 1.0474321 1.1926632 77.5268 79.9911 82.8777 0.27480703 0.23041668 0.76309027 0.21823865 0.70903835 0.97307538 0.79087762 0.19603382 0.49739261 0.26895169 0.31431819 0.25719886 0.081855703 0.066100262 0.10859542 0.97720771 0.12601026 0.62233406 0.13120571 0.97302591 0.62820924 0.93825117 0.53113287 0.70694954 0.11849061 0.58426058 0.59998574 0.20698795 0.20422028 0.10954043 0.59797754 0.044632724 0.91516835 0.60772848 0.23606874 0.92606333 0.59268544 0.063397303 0.60167102 0.37170721 0.34290541 0.42349821 0.55448011 0.31280509 0.49853623 0.2292839 0.57695245 0.82206698 0.34149808 0.49340539 0.95003674 0.55925544 0.87899222 0.70365782 0.07938481 0.072545107 0.68071411 0.064156503 0.48184439 0.66848573 0.17791652 0.12224422 0.045450711 0.53431903 0.15396507 0.88922109 0.49635387 0.99767569 0.66985636 0.41974633 0.33366205 0.5263068 0.31555021 0.46561232 0.84903457 ] } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "AB3C14D7_aP50_2_i_3i_14i_7i" } "stoichiometric-species" { "source-value" [ "Ce" "Cl" "H" "O" ] } "a" { "source-value" 7.9735 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.973499999999999e-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" ] } "parameter-values" { "source-value" [ 1.0474321 1.1926632 77.5268 79.9911 82.8777 0.27480703 0.23041668 0.76309027 0.21823865 0.70903835 0.97307538 0.79087762 0.19603382 0.49739261 0.26895169 0.31431819 0.25719886 0.081855703 0.066100262 0.10859542 0.97720771 0.12601026 0.62233406 0.13120571 0.97302591 0.62820924 0.93825117 0.53113287 0.70694954 0.11849061 0.58426058 0.59998574 0.20698795 0.20422028 0.10954043 0.59797754 0.044632724 0.91516835 0.60772848 0.23606874 0.92606333 0.59268544 0.063397303 0.60167102 0.37170721 0.34290541 0.42349821 0.55448011 0.31280509 0.49853623 0.2292839 0.57695245 0.82206698 0.34149808 0.49340539 0.95003674 0.55925544 0.87899222 0.70365782 0.07938481 0.072545107 0.68071411 0.064156503 0.48184439 0.66848573 0.17791652 0.12224422 0.045450711 0.53431903 0.15396507 0.88922109 0.49635387 0.99767569 0.66985636 0.41974633 0.33366205 0.5263068 0.31555021 0.46561232 0.84903457 ] } } ]