[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_hP40_191_hjmno" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 10.497930044133572 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.049793004413357e-09 } "parameter-names" { "source-value" [ "c/a" "z1" "x2" "x3" "x4" "z4" "x5" "z5" ] } "parameter-values" { "source-value" [ 0.9802662680480703 0.608924007163326 0.3812160669561071 0.8787169716764505 0.6478168682457943 0.21249961073973278 0.7782406214913994 0.7005901115885824 ] } "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_918245745648_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" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 202.12897466710282 184.06822391389326 179.47840834436187 194.97895348970556 8.598921846470343 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.11665010736574616 0.04980812245438467 0.17154111054823526 0.007271880573720992 0.00876129323507164 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 202128974667.1028 184068223913.8932 179478408344.3619 194978953489.7056 8598921846.470343 ] } "elasticity-matrix-raw" { "source-value" [ [ 201.72037468631098 184.42513997133443 179.41755821896405 2.6762334632073255e-06 0.00011771210944982204 -1.860536804483062e-05 ] [ 184.42513997133443 201.82374253301214 179.53925846975966 -1.5832816491950087e-05 -3.487991371424694e-05 4.0203779500833315e-05 ] [ 179.41755821896405 179.53925846975966 194.97895348970556 -1.2404358692172237e-05 5.562792913571533e-06 9.328676477550908e-07 ] [ 2.6762334632073255e-06 -1.5832816491950087e-05 -1.2404358692172237e-05 8.597626012561912 -4.090442213647703e-05 -2.0082732905565695e-06 ] [ 0.00011771210944982204 -3.487991371424694e-05 5.562792913571533e-06 -4.090442213647703e-05 8.600217680378778 2.094009638976459e-06 ] [ -1.860536804483062e-05 4.0203779500833315e-05 9.328676477550908e-07 -2.0082732905565695e-06 2.094009638976459e-06 9.387291434045869 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.15911528386876547 0.035117593605035115 0.12911498613606734 0.00027118323409479914 0.00045199928786485936 9.683801010854952e-05 ] [ 0.035117593605035115 0.2619665930035137 0.3178596086129387 5.449293433994068e-05 5.945296264672935e-05 0.0005382704501882659 ] [ 0.12911498613606734 0.3178596086129387 0.007271880573720992 4.573210521788863e-05 5.303060595342687e-05 9.843542715706965e-05 ] [ 0.00027118323409479914 5.449293433994068e-05 4.573210521788863e-05 0.003943554649749584 0.00019426289412663683 9.833761476634237e-06 ] [ 0.00045199928786485936 5.945296264672935e-05 5.303060595342687e-05 0.00019426289412663683 0.01707306104153813 7.862364292055594e-05 ] [ 9.683801010854952e-05 0.0005382704501882659 9.843542715706965e-05 9.833761476634237e-06 7.862364292055594e-05 0.03573630584151581 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 201720374686.311 184425139971.3344 179417558218.9641 2676.233463207326 117712.109449822 -18605.36804483062 ] [ 184425139971.3344 201823742533.0121 179539258469.7597 -15832.81649195009 -34879.91371424694 40203.77950083331 ] [ 179417558218.9641 179539258469.7597 194978953489.7056 -12404.35869217224 5562.792913571533 932.8676477550907 ] [ 2676.233463207326 -15832.81649195009 -12404.35869217224 8597626012.561913 -40904.42213647703 -2008.273290556569 ] [ 117712.109449822 -34879.91371424694 5562.792913571533 -40904.42213647703 8600217680.378778 2094.009638976459 ] [ -18605.36804483062 40203.77950083331 932.8676477550907 -2008.273290556569 2094.009638976459 9387291434.045868 ] ] } "elasticity-matrix" { "source-value" [ [ 202.12897466710282 184.06822391389326 179.47840834436187 4.538633913019343e-23 -3.622300833014914e-22 -5.90959919535416e-16 ] [ 184.06822391389326 202.12897466710257 179.4784083443618 -1.1335894096232484e-22 2.016900172004985e-23 9.824562490341667e-16 ] [ 179.47840834436187 179.4784083443618 194.97895348970556 0.0 0.0 -3.322143645111929e-15 ] [ -3.269852033446167e-23 -1.1605226719210157e-22 0.0 8.598921846470343 -1.590879446605584e-16 1.161266274435224e-24 ] [ -3.622300833014914e-22 2.8778788284811913e-22 0.0 -1.590879446605584e-16 8.598921846470347 -2.798519943235237e-23 ] [ -4.51906794115721e-15 -2.5057349748978627e-15 -3.322143645111929e-15 2.6878014740250454e-22 -2.6638536317463995e-23 9.030375376604722 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.11665010736574616 0.04980812245438467 0.17154111054823526 2.8338016950886993e-21 1.0554441149668264e-21 2.462408085676328e-18 ] [ 0.04980812245438467 0.11665010736574598 0.17154111054823518 8.177315449664834e-22 3.43781500065512e-23 2.8833489758438926e-18 ] [ 0.17154111054823526 0.17154111054823518 0.007271880573720992 0.0 0.0 5.881584272413819e-18 ] [ 2.828419745904087e-21 7.323945649618836e-22 0.0 0.00876129323507164 7.297180288184989e-20 5.686285630224588e-24 ] [ 1.0554441149668264e-21 1.0462707093888872e-21 0.0 7.297180288184989e-20 0.008761293235071646 1.0310720825664883e-21 ] [ 4.879521611922059e-18 4.294547194540372e-18 5.881584272413819e-18 1.0455975340528367e-21 1.0001953803681112e-21 0.043176687831823976 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 202128974667.1028 184068223913.8932 179478408344.3619 4.538633913019343e-14 -3.622300833014914e-13 -5.90959919535416e-07 ] [ 184068223913.8932 202128974667.1026 179478408344.3618 -1.133589409623248e-13 2.016900172004985e-14 9.824562490341667e-07 ] [ 179478408344.3619 179478408344.3618 194978953489.7056 0.0 0.0 -3.322143645111929e-06 ] [ -3.269852033446167e-14 -1.160522671921016e-13 0.0 8598921846.470343 -1.590879446605584e-07 1.161266274435224e-15 ] [ -3.622300833014914e-13 2.877878828481191e-13 0.0 -1.590879446605584e-07 8598921846.470346 -2.798519943235237e-14 ] [ -4.51906794115721e-06 -2.505734974897863e-06 -3.322143645111929e-06 2.687801474025045e-13 -2.663853631746399e-14 9030375376.604721 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } "distance-to-isotropy" { "source-value" 0.12236280031260448 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_hP40_191_hjmno" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 10.497930044133572 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.049793004413357e-09 } "parameter-names" { "source-value" [ "c/a" "z1" "x2" "x3" "x4" "z4" "x5" "z5" ] } "parameter-values" { "source-value" [ 0.9802662680480703 0.608924007163326 0.3812160669561071 0.8787169716764505 0.6478168682457943 0.21249961073973278 0.7782406214913994 0.7005901115885824 ] } "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_918245745648_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 186.72803281786233 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 186728032817.8623 } } ]