[ { "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" "A2B_hP36_163_g3h_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.939900000000002 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.39399e-09 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "x4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.40460835 0.58862829 0.41141088 0.80914387 0.54359339 0.41465257 0.49838242 ] } "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_573872672238_002-and-SM_422553794879_000-1711749675-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 10.322564478148495 4.195069629645566 -0.6343991529081084 -0.012259180435763475 43.531616236864615 1.7163077529548811 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.5569756834324524 0.34037829122629265 0.23882723740044384 0.01599533092783003 0.2287112041374315 0.3646103111180075 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 10322564478.14849 4195069629.645566 -634399152.9081085 -12259180.43576347 43531616236.86462 1716307752.954881 ] } "elasticity-matrix-raw" { "source-value" [ [ 10.322564478148495 4.195069629645566 -0.6343991529081084 -0.012259180435763475 1.4876505827710875 -0.011008050883494238 ] [ 4.195069629645566 10.424826156248876 -0.6976108886728158 -0.012259189630380673 -1.4412380770741915 -0.011018128788382807 ] [ -0.6343991529081084 -0.6976108886728158 43.531616236864615 -0.01565863592726053 -0.00036365287275324994 -0.012321887587240248 ] [ -0.012259180435763475 -0.012259189630380673 -0.01565863592726053 1.7163077529548811 8.238946330456922e-09 0.3720876139109899 ] [ 1.4876505827710875 -1.4412380770741915 -0.00036365287275324994 8.238946330456922e-09 1.7147217509313266 1.6897935331000246e-09 ] [ -0.011008050883494238 -0.011018128788382807 -0.012321887587240248 0.3720876139109899 1.6897935331000246e-09 2.760888390516153 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.5569756834324524 0.34037829122629265 0.23882723740044384 0.01599533092783003 0.08274280245975953 0.004304422796000099 ] [ 0.34037829122629265 0.30537146747135857 0.2394463654536047 0.015995332251399846 0.02682576752790753 0.004314717849308699 ] [ 0.23882723740044384 0.2394463654536047 0.2287112041374315 0.02304036276084191 0.018669318238648584 0.00749065297656335 ] [ 0.01599533092783003 0.015995332251399846 0.02304036276084191 0.3646103111180075 9.119117470696272e-08 0.1841684696899871 ] [ 0.08274280245975953 0.02682576752790753 0.018669318238648584 9.119117470696272e-08 0.3120590908945088 3.536994231506294e-08 ] [ 0.004304422796000099 0.004314717849308699 0.00749065297656335 0.1841684696899871 3.536994231506294e-08 0.31424788077403865 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 10322564478.14849 4195069629.645566 -634399152.9081085 -12259180.43576347 1487650582.771087 -11008050.88349424 ] [ 4195069629.645566 10424826156.24888 -697610888.6728158 -12259189.63038067 -1441238077.074192 -11018128.78838281 ] [ -634399152.9081085 -697610888.6728158 43531616236.86462 -15658635.92726053 -363652.8727532499 -12321887.58724025 ] [ -12259180.43576347 -12259189.63038067 -15658635.92726053 1716307752.954881 8.238946330456923 372087613.9109899 ] [ 1487650582.771087 -1441238077.074192 -363652.8727532499 8.238946330456923 1714721750.931327 1.689793533100025 ] [ -11008050.88349424 -11018128.78838281 -12321887.58724025 372087613.9109899 1.689793533100025 2760888390.516153 ] ] } "elasticity-matrix" { "source-value" [ [ 0.06442838039288218 0.0261835653771485 -0.003959608102328567 -7.651578656566722e-05 0.0 0.0 ] [ 0.0261835653771485 0.06442838039288218 -0.003959608102328567 7.651578656566722e-05 0.0 0.0 ] [ -0.003959608102328567 -0.003959608102328567 0.2717029800068383 0.0 0.0 0.0 ] [ -7.651578656566722e-05 7.651578656566722e-05 0.0 0.01071235050289208 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.01071235050289208 -7.651578656566722e-05 ] [ 0.0 0.0 0.0 0.0 -7.651578656566722e-05 0.01912240750786684 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 64428380.39288218 26183565.3771485 -3959608.102328567 -76515.78656566722 0.0 0.0 ] [ 26183565.3771485 64428380.39288218 -3959608.102328567 76515.78656566722 0.0 0.0 ] [ -3959608.102328567 -3959608.102328567 271702980.0068383 0.0 0.0 0.0 ] [ -76515.78656566722 76515.78656566722 0.0 10712350.50289208 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 10712350.50289208 -76515.78656566722 ] [ 0.0 0.0 0.0 0.0 -76515.78656566722 19122407.50786684 ] ] } "distance-to-isotropy" { "source-value" 2.3483468060811736 } } { "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" "A2B_hP36_163_g3h_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.939900000000002 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.39399e-09 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "x4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.40460835 0.58862829 0.41141088 0.80914387 0.54359339 0.41465257 0.49838242 ] } "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_573872672238_002-and-SM_422553794879_000-1711749675-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 6.071321220680659 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 6071321220.680659 } } ]