[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.46997232193552 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.646997232193552e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.78463198137868 0.604095553469152 0.14406858583561777 0.6019918943397604 0.2468671027605842 0.440595244248289 0.4188332066054733 0.3703568873552969 0.5713811666334219 0.37110513802554707 0.11640567466473395 0.042503451136239406 0.37847304959641725 0.28734641650486087 0.44077089797439717 0.325163519647506 0.8751680930444536 0.6291411227763846 0.19305122530444718 0.9197190532327635 0.5579654853559508 ] } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_450277629393_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 103.93084743150051 72.19427008673696 60.28584174020939 128.22154153986423 61.32423974368134 124.7635951014715 21.177369936823602 -39.08363291216228 28.67705217493811 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.012414799211733723 0.006468572845050957 0.19414680245458232 0.008584668615285658 0.13169323908821837 0.05759137089949482 0.0034248442973741234 0.018865772289936675 0.00045117948299967456 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 103930847431.5005 72194270086.73697 60285841740.20939 128221541539.8642 61324239743.68134 124763595101.4715 21177369936.8236 -39083632912.16228 28677052174.93811 ] } "elasticity-matrix-raw" { "source-value" [ [ 103.93084743150051 72.19427008673696 60.28584174020939 -0.0007025084562389935 0.0002548913929238583 0.0006098554810188957 ] [ 72.19427008673696 128.22154153986423 61.32423974368134 -0.00020469773500058028 -0.00038517932190966313 -0.0002676709530862222 ] [ 60.28584174020939 61.32423974368134 124.7635951014715 0.0003310437117807387 -0.0009162615891026009 0.0001311267524004925 ] [ -0.0007025084562389935 -0.00020469773500058028 0.0003310437117807387 21.177369936823602 3.714641299168827e-05 8.488350000612523e-06 ] [ 0.0002548913929238583 -0.00038517932190966313 -0.0009162615891026009 3.714641299168827e-05 -39.08363291216228 7.758498129850607e-05 ] [ 0.0006098554810188957 -0.0002676709530862222 0.0001311267524004925 8.488350000612523e-06 7.758498129850607e-05 28.67705217493811 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.012414799211733723 0.006468572845050957 0.19414680245458232 0.024639114189167897 0.001501155938421088 0.003060377024504901 ] [ 0.006468572845050957 0.008584668615285658 0.13169323908821837 0.0037814320971354307 0.013914430096164198 0.004142217366272365 ] [ 0.19414680245458232 0.13169323908821837 0.05759137089949482 0.00573828719236311 0.015518582598440982 0.0007884018862875377 ] [ 0.024639114189167897 0.0037814320971354307 0.00573828719236311 0.0034248442973741234 0.00044017554651678317 0.0009355501385859712 ] [ 0.001501155938421088 0.013914430096164198 0.015518582598440982 0.00044017554651678317 0.018865772289936675 0.001512031449326485 ] [ 0.003060377024504901 0.004142217366272365 0.0007884018862875377 0.0009355501385859712 0.001512031449326485 0.00045117948299967456 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 103930847431.5005 72194270086.73697 60285841740.20939 -702508.4562389936 254891.3929238583 609855.4810188956 ] [ 72194270086.73697 128221541539.8642 61324239743.68134 -204697.7350005803 -385179.3219096632 -267670.9530862222 ] [ 60285841740.20939 61324239743.68134 124763595101.4715 331043.7117807387 -916261.5891026009 131126.7524004925 ] [ -702508.4562389936 -204697.7350005803 331043.7117807387 21177369936.8236 37146.41299168827 8488.350000612523 ] [ 254891.3929238583 -385179.3219096632 -916261.5891026009 37146.41299168827 -39083632912.16228 77584.98129850607 ] [ 609855.4810188956 -267670.9530862222 131126.7524004925 8488.350000612523 77584.98129850607 28677052174.93811 ] ] } "elasticity-matrix" { "source-value" [ [ 103.93084743150051 72.19427008673696 60.28584174020939 0.0 0.0 -3.2979164039712374e-15 ] [ 72.19427008673696 128.22154153986423 61.32423974368134 0.0 0.0 -3.2305235504864188e-15 ] [ 60.28584174020939 61.32423974368134 124.7635951014715 0.0 0.0 -1.5471632454772126e-15 ] [ 0.0 0.0 0.0 21.177369936823602 -6.09757499668102e-16 0.0 ] [ 0.0 0.0 0.0 -6.09757499668102e-16 -39.08363291216228 0.0 ] [ -3.2979164039712374e-15 -3.2305235504864188e-15 -1.5471632454772126e-15 0.0 0.0 28.67705217493811 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.012414799211733723 0.006468572845050957 0.19414680245458232 0.0 0.0 1.735726008492682e-19 ] [ 0.006468572845050957 0.008584668615285658 0.13169323908821837 0.0 0.0 2.273658717796834e-19 ] [ 0.19414680245458232 0.13169323908821837 0.05759137089949482 0.0 0.0 3.494196352126437e-18 ] [ 0.0 0.0 0.0 0.0034248442973741234 9.371222837837519e-20 0.0 ] [ 0.0 0.0 0.0 9.371222837837519e-20 0.018865772289936675 0.0 ] [ 1.735726008492682e-19 2.273658717796834e-19 3.494196352126437e-18 0.0 0.0 0.00045117948299967456 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 103930847431.5005 72194270086.73697 60285841740.20939 0.0 0.0 -3.297916403971237e-06 ] [ 72194270086.73697 128221541539.8642 61324239743.68134 0.0 0.0 -3.230523550486419e-06 ] [ 60285841740.20939 61324239743.68134 124763595101.4715 0.0 0.0 -1.547163245477213e-06 ] [ 0.0 0.0 0.0 21177369936.8236 -6.09757499668102e-07 0.0 ] [ 0.0 0.0 0.0 -6.09757499668102e-07 -39083632912.16228 0.0 ] [ -3.297916403971237e-06 -3.230523550486419e-06 -1.547163245477213e-06 0.0 0.0 28677052174.93811 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_oC92_63_ce2f2g3h" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 16.46997232193552 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.646997232193552e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "x2" "y3" "z3" "y4" "z4" "x5" "y5" "x6" "y6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" ] } "parameter-values" { "source-value" [ 0.78463198137868 0.604095553469152 0.14406858583561777 0.6019918943397604 0.2468671027605842 0.440595244248289 0.4188332066054733 0.3703568873552969 0.5713811666334219 0.37110513802554707 0.11640567466473395 0.042503451136239406 0.37847304959641725 0.28734641650486087 0.44077089797439717 0.325163519647506 0.8751680930444536 0.6291411227763846 0.19305122530444718 0.9197190532327635 0.5579654853559508 ] } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_450277629393_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 81.91243740839647 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 81912437408.39647 } } ]