[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A11B7_mC72_12_5i3j_i3j" } "stoichiometric-species" { "source-value" [ "C" "F" ] } "a" { "source-value" 7.6601 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.6601e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.76146526 1.5692876 75.2164 0.80876366 0.91435181 0.20118996 0.87514318 0.093159977 0.99706888 0.38870158 0.8827595 0.37527688 0.0094619844 0.65514658 0.88045137 0.027134699 0.87420257 0.90742611 0.75080894 0.35780892 0.96850509 0.014931954 0.36736556 0.93229096 0.18996671 0.67553625 0.92950992 0.080453336 0.77696475 0.99295395 0.86591049 0.20209167 0.93219817 ] } "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-1.poscar" } "crystal-genome-source-structure-id" { "source-value" [ "TE_264100973495_002-and-MO_959249795837_003-1710527688-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c15" "c22" "c23" "c25" "c33" "c35" "c44" "c46" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 4598.907670430858 3620.6910724819713 0.015797075722472742 -3.3264689332641605e-05 4213.110442659872 0.005842950183822031 0.013978673776528307 0.0003039572562846461 -0.00017553487333953925 148.77408625082433 -346.2277701317456 -0.013990442601710413 -694.5896578096924 ] "source-unit" "GPa" "source-expand-uncert-value" [ 1.1227221360452586 11.383288936290317 0.008552411844133497 0.0012836636906815775 13.819027381817822 0.017280175160981497 0.05801650494311815 0.0006478336020472985 0.005719691769964858 38.59350066789873 1227.785168056156 0.0002664060127879218 1455.147775108729 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 4598907670430.858 3620691072481.971 15797075.72247274 -33264.6893326416 4213110442659.872 5842950.183822031 13978673.77652831 303957.2562846461 -175534.8733395392 148774086250.8243 -346227770131.7456 -13990442.60171041 -694589657809.6924 ] } "elasticity-matrix-raw" { "source-value" [ [ 4598.907670430858 3620.6910724819713 0.015797075722472742 7.065823697485576 -3.3264689332641605e-05 -8.683152905356717e-05 ] [ 3620.6910724819713 4213.110442659872 0.005842950183822031 27.959396785072894 0.013978673776528307 0.0002583135041803356 ] [ 0.015797075722472742 0.005842950183822031 0.0003039572562846461 0.7190642368268398 -0.00017553487333953925 9.116178583528107e-05 ] [ 7.065823697485576 27.959396785072894 0.7190642368268398 148.77408625082433 0.8636301323882172 -346.2277701317456 ] [ -3.3264689332641605e-05 0.013978673776528307 -0.00017553487333953925 0.8636301323882172 -0.013990442601710413 5.2532097790163036e-05 ] [ -8.683152905356717e-05 0.0002583135041803356 9.116178583528107e-05 -346.2277701317456 5.2532097790163036e-05 -694.5896578096924 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 1.1227221360452586 11.383288936290317 0.008552411844133497 37.51946039791804 0.0012836636906815775 0.000715836611746838 ] [ 11.383288936290317 13.819027381817822 0.017280175160981497 56.130141521684365 0.05801650494311815 0.03984002755312079 ] [ 0.008552411844133497 0.017280175160981497 0.0006478336020472985 37.28081660153455 0.005719691769964858 0.0006282294754801676 ] [ 37.51946039791804 56.130141521684365 37.28081660153455 38.59350066789873 26.173674970721926 1227.785168056156 ] [ 0.0012836636906815775 0.05801650494311815 0.005719691769964858 26.173674970721926 0.0002664060127879218 0.0002915823818398467 ] [ 0.000715836611746838 0.03984002755312079 0.0006282294754801676 1227.785168056156 0.0002915823818398467 1455.147775108729 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 4598907670430.858 3620691072481.971 15797075.72247274 7065823697.485576 -33264.6893326416 -86831.52905356717 ] [ 3620691072481.971 4213110442659.872 5842950.183822031 27959396785.0729 13978673.77652831 258313.5041803356 ] [ 15797075.72247274 5842950.183822031 303957.2562846461 719064236.8268398 -175534.8733395392 91161.78583528107 ] [ 7065823697.485576 27959396785.0729 719064236.8268398 148774086250.8243 863630132.3882172 -346227770131.7456 ] [ -33264.6893326416 13978673.77652831 -175534.8733395392 863630132.3882172 -13990442.60171041 52532.09779016304 ] [ -86831.52905356717 258313.5041803356 91161.78583528107 -346227770131.7456 52532.09779016304 -694589657809.6924 ] ] } "elasticity-matrix" { "source-value" [ [ 28.704124194088713 22.598576370900265 9.859759228408247e-05 0.0 -2.0762186203935403e-07 0.0 ] [ 22.598576370900265 26.296167276215645 3.646882689440647e-05 0.0 8.724801994394641e-05 0.0 ] [ 9.859759228408247e-05 3.646882689440647e-05 1.8971519889790548e-06 0.0 -1.095602513859496e-06 0.0 ] [ 0.0 0.0 0.0 0.9285748170294629 0.0 -2.160983786911501 ] [ -2.0762186203935403e-07 8.724801994394641e-05 -1.095602513859496e-06 0.0 -8.732147517372146e-05 0.0 ] [ 0.0 0.0 0.0 -2.160983786911501 0.0 -4.335287687963325 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 28704124194.08871 22598576370.90026 98597.59228408248 0.0 -207.621862039354 0.0 ] [ 22598576370.90026 26296167276.21564 36468.82689440647 0.0 87248.01994394642 0.0 ] [ 98597.59228408248 36468.82689440647 1897.151988979055 0.0 -1095.602513859496 0.0 ] [ 0.0 0.0 0.0 928574817.0294628 0.0 -2160983786.911501 ] [ -207.621862039354 87248.01994394642 -1095.602513859496 0.0 -87321.47517372145 0.0 ] [ 0.0 0.0 0.0 -2160983786.911501 0.0 -4335287687.963325 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A11B7_mC72_12_5i3j_i3j" } "stoichiometric-species" { "source-value" [ "C" "F" ] } "a" { "source-value" 7.6601 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.6601e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" ] } "parameter-values" { "source-value" [ 0.76146526 1.5692876 75.2164 0.80876366 0.91435181 0.20118996 0.87514318 0.093159977 0.99706888 0.38870158 0.8827595 0.37527688 0.0094619844 0.65514658 0.88045137 0.027134699 0.87420257 0.90742611 0.75080894 0.35780892 0.96850509 0.014931954 0.36736556 0.93229096 0.18996671 0.67553625 0.92950992 0.080453336 0.77696475 0.99295395 0.86591049 0.20209167 0.93219817 ] } "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" } "crystal-genome-source-structure-id" { "source-value" [ "TE_264100973495_002-and-MO_959249795837_003-1710527688-tr:2" ] } "isothermal-bulk-modulus" { "source-value" -0.0010343109867206749 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" -1034310.986720675 } } ]