[ { "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" "A2B5C3_oC20_38_ab_3a2b_2ab" } "stoichiometric-species" { "source-value" [ "Cs" "F" "Li" ] } "a" { "source-value" 4.183200000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.183200000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "z2" "z3" "z4" "z5" "z6" "z7" "z8" "z9" "z10" ] } "parameter-values" { "source-value" [ 0.98207114 4.9991633 0.26573827 0.50555743 0.90134606 0.077858845 0.42172217 0.98936517 0.59455918 0.41741812 0.82293402 0.91277075 ] } "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_904611168490_001-and-MO_959249795837_003-1711124628-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 596.2660343850905 71.76949657928982 180.846945426804 818.3382107013796 88.34064411673496 382.92804419200127 -63.86186457015324 113.41669237704805 77.95187291671685 ] "source-unit" "GPa" "source-expand-uncert-value" [ 3.436267412868116 0.20894251570039601 0.159047343097785 0.00033209513998421565 0.005974288490081029 0.009830622294399334 277.6126908371466 243.59154910778926 0.1887723478048287 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 596266034385.0905 71769496579.28983 180846945426.804 818338210701.3796 88340644116.73497 382928044192.0013 -63861864570.15324 113416692377.048 77951872916.71686 ] } "elasticity-matrix-raw" { "source-value" [ [ 596.2660343850905 71.76949657928982 180.846945426804 6.068689001204975 0.0007378502881508063 -3.0695862580916286e-08 ] [ 71.76949657928982 818.3382107013796 88.34064411673496 4.93240643282133 5.757962895953224e-05 -4.747602217455798e-10 ] [ 180.846945426804 88.34064411673496 382.92804419200127 7.656322036127235 -3.0981433126806245e-05 1.92631875041307e-09 ] [ 6.068689001204975 4.93240643282133 7.656322036127235 -63.86186457015324 -1.4253935966413667 22.71675273570907 ] [ 0.0007378502881508063 5.757962895953224e-05 -3.0981433126806245e-05 -1.4253935966413667 113.41669237704805 -2.650578840970433e-07 ] [ -3.0695862580916286e-08 -4.747602217455798e-10 1.92631875041307e-09 22.71675273570907 -2.650578840970433e-07 77.95187291671685 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 3.436267412868116 0.20894251570039601 0.159047343097785 113.14733469517488 0.0021559098059168677 2.2369386899907347e-07 ] [ 0.20894251570039601 0.00033209513998421565 0.005974288490081029 95.39516418866752 0.0005332541515843079 7.135973555188357e-08 ] [ 0.159047343097785 0.005974288490081029 0.009830622294399334 221.04028566670948 0.0007042980009926909 1.8036561404343671e-07 ] [ 113.14733469517488 95.39516418866752 221.04028566670948 277.6126908371466 26.862367881627552 205.11619664374683 ] [ 0.0021559098059168677 0.0005332541515843079 0.0007042980009926909 26.862367881627552 243.59154910778926 2.559794863717878e-05 ] [ 2.2369386899907347e-07 7.135973555188357e-08 1.8036561404343671e-07 205.11619664374683 2.559794863717878e-05 0.1887723478048287 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 596266034385.0905 71769496579.28983 180846945426.804 6068689001.204975 737850.2881508063 -30.69586258091629 ] [ 71769496579.28983 818338210701.3796 88340644116.73497 4932406432.82133 57579.62895953224 -0.4747602217455798 ] [ 180846945426.804 88340644116.73497 382928044192.0013 7656322036.127234 -30981.43312680625 1.92631875041307 ] [ 6068689001.204975 4932406432.82133 7656322036.127234 -63861864570.15324 -1425393596.641367 22716752735.70907 ] [ 737850.2881508063 57579.62895953224 -30981.43312680625 -1425393596.641367 113416692377.048 -265.0578840970433 ] [ -30.69586258091629 -0.4747602217455798 1.92631875041307 22716752735.70907 -265.0578840970433 77951872916.71686 ] ] } "elasticity-matrix" { "source-value" [ [ 3.7215998950687625 0.44794996785968466 1.1287578602695088 0.0 0.0 0.0 ] [ 0.44794996785968466 5.107665410151637 0.5513789364410064 0.0 0.0 0.0 ] [ 1.1287578602695088 0.5513789364410064 2.3900488823810035 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -0.3985944105105321 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.7078913204988395 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.48653732618938017 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 3721599895.068763 447949967.8596846 1128757860.269509 0.0 0.0 0.0 ] [ 447949967.8596846 5107665410.151637 551378936.4410064 0.0 0.0 0.0 ] [ 1128757860.269509 551378936.4410064 2390048882.381003 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -398594410.5105321 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 707891320.4988395 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 486537326.1893802 ] ] } } { "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" "A2B5C3_oC20_38_ab_3a2b_2ab" } "stoichiometric-species" { "source-value" [ "Cs" "F" "Li" ] } "a" { "source-value" 4.183200000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.183200000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "z1" "z2" "z3" "z4" "z5" "z6" "z7" "z8" "z9" "z10" ] } "parameter-values" { "source-value" [ 0.98207114 4.9991633 0.26573827 0.50555743 0.90134606 0.077858845 0.42172217 0.98936517 0.59455918 0.41741812 0.82293402 0.91277075 ] } "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_904611168490_001-and-MO_959249795837_003-1711124628-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 260.9550239883979 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 260955023988.3979 } } ]