[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had a relative 95% uncertainty greater than 0.02 and/or relative deviation from material symmetry greater than 0.01.\nSee stdout and logs for calculation details." "prototype-label" { "source-value" "A_mC164_15_e20f" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 25.276818876747633 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.527681887674763e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.5941682766233592 0.39290920895455456 85.74131213345233 0.49819204279618123 0.552376277711041 0.10799899713222913 0.860483710466218 0.4601840070162315 0.7535193475796759 0.8198051089986478 0.22850825069820546 0.8717561265214735 0.8533468771403332 0.7439571760236268 0.22992203027952282 0.7509197000358871 0.32483575251228647 0.7746028263738705 0.6325287902525054 0.39301912731719635 0.3177014184383365 0.20294686271827467 0.6850711869585961 0.04260697387084057 0.8902140763804349 0.852464399793404 0.9341833643139572 0.7071682986604375 0.8519803619745427 0.06714051493076714 0.8338082287212052 0.9079599564892369 0.04193936867652351 0.010570595387162651 0.30988538698785706 0.9124473341048751 0.7391319675519716 0.3264821074579387 0.2213626494336623 0.8935134049863465 0.3671946405660045 0.10030915595696195 0.7764962366509573 0.6359809890854975 0.03326040730573109 0.09951800056549187 0.43394099751976056 0.6105226445114513 0.511991623980167 0.4489678844322793 0.9036311310315476 0.8996122233230825 0.7658056536053159 0.11886915403691718 0.9087701858518265 0.46203961207002076 0.25848196791082534 0.6919980124514185 0.5248716369985837 0.34655669189447336 0.0022891680471390785 0.39369446057609236 0.6756568639827438 0.32879941945393765 ] } "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_896629836997_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" "c15" "c22" "c23" "c25" "c33" "c35" "c44" "c46" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 11710362.667172847 -33280423.340755086 -846.8132922354539 25612743.33676014 49528563.530528255 -6007845.381535218 -58821.3766105425 -16250199.47745275 -16931113.569778383 6188402632.468641 -12757341.160349006 54488732.41589006 305040328.69439614 ] "source-unit" "GPa" "source-expand-uncert-value" [ 893921089.4864383 338607530.94068974 294181130.94001365 104291091.66052912 205464630.3691981 1039389069.9123774 7864614.982617577 231769883.9669124 610297804.5713146 2613503581.4924645 31847187.982675314 38089390.01749099 302029833.35028595 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 1.171036266717285e+16 -3.328042334075509e+16 -846813292235.4539 2.561274333676014e+16 4.952856353052826e+16 -6007845381535218.0 -58821376610542.5 -1.625019947745275e+16 -1.693111356977838e+16 6.188402632468642e+18 -1.275734116034901e+16 5.448873241589006e+16 3.050403286943962e+17 ] } "elasticity-matrix-raw" { "source-value" [ [ 11710362.667172853 -33280423.3407551 -846.8132922351967 4776712.238533357 25612743.336760152 21349068.455984913 ] [ -33280423.3407551 49528563.53052828 -6007845.381535241 41550531.26063763 -58821.37661054248 10121666.20942755 ] [ -846.8132922351967 -6007845.381535241 -16250199.47745275 532532.0400631486 -16931113.569778387 -206249075.1504136 ] [ 4776712.238533357 41550531.26063763 532532.0400631486 6188402632.468642 29587640.58430744 -12757341.160349056 ] [ 25612743.336760152 -58821.37661054248 -16931113.569778387 29587640.58430744 54488732.415890075 13065.631978995629 ] [ 21349068.455984913 10121666.20942755 -206249075.1504136 -12757341.160349056 13065.631978995629 305040328.69439626 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 893921089.4864386 338607530.94068986 294181130.94001377 61793058.67136083 104291091.66052915 222167384.67242613 ] [ 338607530.94068986 205464630.3691982 1039389069.9123775 44501451.488119595 7864614.9826175785 235998808.003458 ] [ 294181130.94001377 1039389069.9123775 231769883.9669124 600470034.9356472 610297804.5713147 224980604.2419034 ] [ 61793058.67136083 44501451.488119595 600470034.9356472 2613503581.4924655 81665255.95058118 31847187.98267532 ] [ 104291091.66052915 7864614.9826175785 610297804.5713147 81665255.95058118 38089390.017491 138110902.69697002 ] [ 222167384.67242613 235998808.003458 224980604.2419034 31847187.98267532 138110902.69697002 302029833.35028607 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 1.171036266717285e+16 -3.32804233407551e+16 -846813292235.1968 4776712238533357.0 2.561274333676015e+16 2.134906845598491e+16 ] [ -3.32804233407551e+16 4.952856353052828e+16 -6007845381535241.0 4.155053126063763e+16 -58821376610542.48 1.012166620942755e+16 ] [ -846813292235.1968 -6007845381535241.0 -1.625019947745275e+16 532532040063148.6 -1.693111356977839e+16 -2.062490751504136e+17 ] [ 4776712238533357.0 4.155053126063763e+16 532532040063148.6 6.188402632468642e+18 2.958764058430744e+16 -1.275734116034906e+16 ] [ 2.561274333676015e+16 -58821376610542.48 -1.693111356977839e+16 2.958764058430744e+16 5.448873241589007e+16 13065631978995.63 ] [ 2.134906845598491e+16 1.012166620942755e+16 -2.062490751504136e+17 -1.275734116034906e+16 13065631978995.63 3.050403286943963e+17 ] ] } "elasticity-matrix" { "source-value" [ [ 11710362.667172847 -33280423.340755086 -846.8132922354539 4.657310986603997e-11 25612743.33676014 1.1214038132607676e-08 ] [ -33280423.340755086 49528563.530528255 -6007845.381535218 -1.188519992585676e-08 -58821.3766105425 1.2968115717134263e-08 ] [ -846.8132922354539 -6007845.381535218 -16250199.47745275 -3.3734707445036757e-10 -16931113.569778383 -9.898980481070855e-11 ] [ 4.657310986603991e-11 -1.188519992585676e-08 -3.3734707445036757e-10 6188402632.468641 1.1910113832433956e-07 -12757341.160349006 ] [ 25612743.33676014 -58821.3766105425 -16931113.569778383 1.1910113832433956e-07 54488732.41589006 2.386018417652926e-10 ] [ 1.1214038132607677e-08 1.2968115717134267e-08 -9.898980481070855e-11 -12757341.160349006 2.386018417652925e-10 305040328.69439614 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 893921089.4864383 338607530.94068974 294181130.94001365 2.5009810008849113e-09 104291091.66052912 2.2806268143337647e-08 ] [ 338607530.94068974 205464630.3691981 1039389069.9123774 5.069926663493899e-09 7864614.982617577 1.4930489013525623e-08 ] [ 294181130.94001365 1039389069.9123774 231769883.9669124 1.2699339230213605e-08 610297804.5713146 2.0742417226397188e-08 ] [ 2.500981000884911e-09 5.069926663493899e-09 1.2699339230213605e-08 2613503581.4924645 4.9823243521522636e-08 31847187.982675314 ] [ 104291091.66052912 7864614.982617577 610297804.5713146 4.9823243521522636e-08 38089390.01749099 2.2583879716159035e-09 ] [ 2.2806268143337644e-08 1.4930489013525623e-08 2.0742417226397188e-08 31847187.982675314 2.2583879716159035e-09 302029833.35028595 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 1.171036266717285e+16 -3.328042334075509e+16 -846813292235.4539 0.04657310986603997 2.561274333676014e+16 11.21403813260768 ] [ -3.328042334075509e+16 4.952856353052826e+16 -6007845381535218.0 -11.88519992585676 -58821376610542.5 12.96811571713426 ] [ -846813292235.4539 -6007845381535218.0 -1.625019947745275e+16 -0.3373470744503675 -1.693111356977838e+16 -0.09898980481070856 ] [ 0.04657310986603991 -11.88519992585676 -0.3373470744503675 6.188402632468642e+18 119.1011383243396 -1.275734116034901e+16 ] [ 2.561274333676014e+16 -58821376610542.5 -1.693111356977838e+16 119.1011383243396 5.448873241589006e+16 0.2386018417652926 ] [ 11.21403813260768 12.96811571713427 -0.09898980481070856 -1.275734116034901e+16 0.2386018417652925 3.050403286943962e+17 ] ] } "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 "disclaimer" "Elastic constants calculation had a relative 95% uncertainty greater than 0.02 and/or relative deviation from material symmetry greater than 0.01.\nSee stdout and logs for calculation details." "prototype-label" { "source-value" "A_mC164_15_e20f" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 25.276818876747633 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.527681887674763e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" ] } "parameter-values" { "source-value" [ 0.5941682766233592 0.39290920895455456 85.74131213345233 0.49819204279618123 0.552376277711041 0.10799899713222913 0.860483710466218 0.4601840070162315 0.7535193475796759 0.8198051089986478 0.22850825069820546 0.8717561265214735 0.8533468771403332 0.7439571760236268 0.22992203027952282 0.7509197000358871 0.32483575251228647 0.7746028263738705 0.6325287902525054 0.39301912731719635 0.3177014184383365 0.20294686271827467 0.6850711869585961 0.04260697387084057 0.8902140763804349 0.852464399793404 0.9341833643139572 0.7071682986604375 0.8519803619745427 0.06714051493076714 0.8338082287212052 0.9079599564892369 0.04193936867652351 0.010570595387162651 0.30988538698785706 0.9124473341048751 0.7391319675519716 0.3264821074579387 0.2213626494336623 0.8935134049863465 0.3671946405660045 0.10030915595696195 0.7764962366509573 0.6359809890854975 0.03326040730573109 0.09951800056549187 0.43394099751976056 0.6105226445114513 0.511991623980167 0.4489678844322793 0.9036311310315476 0.8996122233230825 0.7658056536053159 0.11886915403691718 0.9087701858518265 0.46203961207002076 0.25848196791082534 0.6919980124514185 0.5248716369985837 0.34655669189447336 0.0022891680471390785 0.39369446057609236 0.6756568639827438 0.32879941945393765 ] } "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_896629836997_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" -7251284.207600286 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" -7251284207600286.0 } } ]