[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A2B_mC72_8_4a10b_6b" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.8518 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8518e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "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" ] } "parameter-values" { "source-value" [ 2.1714621 1.0473433 80.1109 0.49265251 0.22919313 0.37067356 0.48857673 0.94535588 0.26648814 0.20831617 0.31002352 0.56491386 0.73163682 0.95246921 0.1791697 0.68134713 0.086704366 0.63519618 0.83798387 0.84686211 0.4164406 0.82650978 0.041835278 0.083039221 0.56679623 0.014461261 0.74950924 0.78185495 0.30715855 0.627003 0.56249264 0.53174103 0.32297687 0.74723034 0.88281814 0.82173138 0.55962849 0.096147605 0.23033458 0.56502539 0.20766972 0.43297328 0.85404431 0.35989681 0.42924102 0.5917214 0.89649326 0.26752134 0.59464429 0.54136149 0.85038184 0.59693839 0.76639547 0.56354098 0.65412158 0.23170602 0.5853632 0.72671969 0.61465347 ] } "binding-potential-energy-per-atom" { "source-value" -29.733675639510093 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.763860035255808e-18 } "binding-potential-energy-per-formula" { "source-value" -89.20102691853027 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -1.429158010576742e-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" "A2B_mC72_8_4a10b_6b" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.8518 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8518e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "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" ] } "parameter-values" { "source-value" [ 2.1714621 1.0473433 80.1109 0.49265251 0.22919313 0.37067356 0.48857673 0.94535588 0.26648814 0.20831617 0.31002352 0.56491386 0.73163682 0.95246921 0.1791697 0.68134713 0.086704366 0.63519618 0.83798387 0.84686211 0.4164406 0.82650978 0.041835278 0.083039221 0.56679623 0.014461261 0.74950924 0.78185495 0.30715855 0.627003 0.56249264 0.53174103 0.32297687 0.74723034 0.88281814 0.82173138 0.55962849 0.096147605 0.23033458 0.56502539 0.20766972 0.43297328 0.85404431 0.35989681 0.42924102 0.5917214 0.89649326 0.26752134 0.59464429 0.54136149 0.85038184 0.59693839 0.76639547 0.56354098 0.65412158 0.23170602 0.5853632 0.72671969 0.61465347 ] } "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" } } ]