[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A11B6_aP34_2_11i_6i" } "stoichiometric-species" { "source-value" [ "O" "V" ] } "a" { "source-value" 5.3377 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.3377e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "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" ] } "parameter-values" { "source-value" [ 1.0572719 1.5922963 90.745 91.7318 100.8201 0.71473643 0.48288796 0.60664723 0.010361309 0.38348844 0.99001265 0.035984967 0.21016138 0.097194229 0.15798708 0.81513791 0.020202879 0.42685 0.36512987 0.34430908 0.048695497 0.50738038 0.35120433 0.1648466 0.31045344 0.33965335 0.0013285131 0.1579404 0.25247338 0.98223716 0.94930555 0.33181551 0.019797957 0.71986087 0.28690603 0.41912491 0.88471704 0.99880094 0.75863642 0.38772439 0.17848338 0.78957917 0.87107951 0.10833136 0.29679477 0.54090786 0.14869442 0.33576642 0.027389763 0.22509349 0.66214209 0.7063998 0.41936898 0.82480986 0.20583359 0.47553926 ] } "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_406259194195_002-and-MO_959249795837_003-1710527644-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c15" "c16" "c22" "c23" "c24" "c25" "c26" "c33" "c34" "c35" "c36" "c44" "c45" "c46" "c55" "c56" "c66" ] } "elastic-constants-values" { "source-value" [ 5183.7122140964875 3328.9691425321876 2319.1165981321765 228.68278247327908 -796.6138759339535 176.18396863132745 6263.5744363410095 2588.346344633821 404.8784197612276 31.571056110958903 428.98027666108163 6429.749903990464 -750.2116981513132 178.26712556298955 -171.2093472440521 1827.8442879273707 -305.1456296047932 -93.73520567195072 817.9556440694292 63.613915551614575 1646.5770306610204 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.008630576291060394 0.017832838453757088 0.029866278917803045 0.03640263779890786 0.0019673546158547146 0.022681743234361285 0.015574157882964745 0.02640776387198614 0.012868119330102658 0.023070821116556634 0.013953218386423286 0.0038495522830194148 0.014840804619469808 0.00871004499223378 0.008995789283257291 0.002857477087159815 0.010087406957780813 0.007616499838988997 0.004645514563840021 0.01120557183408008 0.002025673997671134 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 5183712214096.487 3328969142532.1875 2319116598132.1763 228682782473.27908 -796613875933.9535 176183968631.32745 6263574436341.01 2588346344633.821 404878419761.2276 31571056110.958904 428980276661.0816 6429749903990.464 -750211698151.3131 178267125562.98956 -171209347244.05212 1827844287927.3706 -305145629604.7932 -93735205671.95073 817955644069.4292 63613915551.61458 1646577030661.0205 ] } "elasticity-matrix-raw" { "source-value" [ [ 5183.7122140964875 3328.9691425321876 2319.1165981321765 228.68278247327908 -796.6138759339535 176.18396863132745 ] [ 3328.9691425321876 6263.5744363410095 2588.346344633821 404.8784197612276 31.571056110958903 428.98027666108163 ] [ 2319.1165981321765 2588.346344633821 6429.749903990464 -750.2116981513132 178.26712556298955 -171.2093472440521 ] [ 228.68278247327908 404.8784197612276 -750.2116981513132 1827.8442879273707 -305.1456296047932 -93.73520567195072 ] [ -796.6138759339535 31.571056110958903 178.26712556298955 -305.1456296047932 817.9556440694292 63.613915551614575 ] [ 176.18396863132745 428.98027666108163 -171.2093472440521 -93.73520567195072 63.613915551614575 1646.5770306610204 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.008630576291060394 0.017832838453757088 0.029866278917803045 0.03640263779890786 0.0019673546158547146 0.022681743234361285 ] [ 0.017832838453757088 0.015574157882964745 0.02640776387198614 0.012868119330102658 0.023070821116556634 0.013953218386423286 ] [ 0.029866278917803045 0.02640776387198614 0.0038495522830194148 0.014840804619469808 0.00871004499223378 0.008995789283257291 ] [ 0.03640263779890786 0.012868119330102658 0.014840804619469808 0.002857477087159815 0.010087406957780813 0.007616499838988997 ] [ 0.0019673546158547146 0.023070821116556634 0.00871004499223378 0.010087406957780813 0.004645514563840021 0.01120557183408008 ] [ 0.022681743234361285 0.013953218386423286 0.008995789283257291 0.007616499838988997 0.01120557183408008 0.002025673997671134 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 5183712214096.487 3328969142532.188 2319116598132.176 228682782473.2791 -796613875933.9535 176183968631.3275 ] [ 3328969142532.188 6263574436341.01 2588346344633.821 404878419761.2276 31571056110.9589 428980276661.0816 ] [ 2319116598132.176 2588346344633.821 6429749903990.464 -750211698151.3131 178267125562.9896 -171209347244.0521 ] [ 228682782473.2791 404878419761.2276 -750211698151.3131 1827844287927.371 -305145629604.7932 -93735205671.95073 ] [ -796613875933.9535 31571056110.9589 178267125562.9896 -305145629604.7932 817955644069.4292 63613915551.61458 ] [ 176183968631.3275 428980276661.0816 -171209347244.0521 -93735205671.95073 63613915551.61458 1646577030661.021 ] ] } "elasticity-matrix" { "source-value" [ [ 32.35418709023573 20.777791282898413 14.474787411229315 1.4273256737393474 -4.972072776447004 1.09965384804676 ] [ 20.777791282898413 39.094157005071494 16.155187330978567 2.5270523518128942 0.19705103483032238 2.677484311604066 ] [ 14.474787411229315 16.155187330978567 40.13134270290348 -4.682453160355797 1.112655891046376 -1.0686047032602668 ] [ 1.4273256737393474 2.5270523518128942 -4.682453160355797 11.40850680379227 -1.9045692319017093 -0.5850491416180246 ] [ -4.972072776447004 0.19705103483032238 1.112655891046376 -1.9045692319017093 5.105277617027061 0.39704683444856925 ] [ 1.09965384804676 2.677484311604066 -1.0686047032602668 -0.5850491416180246 0.39704683444856925 10.277125563340515 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 32354187090.23573 20777791282.89841 14474787411.22931 1427325673.739347 -4972072776.447004 1099653848.04676 ] [ 20777791282.89841 39094157005.0715 16155187330.97857 2527052351.812894 197051034.8303224 2677484311.604066 ] [ 14474787411.22931 16155187330.97857 40131342702.90348 -4682453160.355797 1112655891.046376 -1068604703.260267 ] [ 1427325673.739347 2527052351.812894 -4682453160.355797 11408506803.79227 -1904569231.901709 -585049141.6180246 ] [ -4972072776.447004 197051034.8303224 1112655891.046376 -1904569231.901709 5105277617.027061 397046834.4485692 ] [ 1099653848.04676 2677484311.604066 -1068604703.260267 -585049141.6180246 397046834.4485692 10277125563.34052 ] ] } "distance-to-isotropy" { "source-value" 1.3718254803156118 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A11B6_aP34_2_11i_6i" } "stoichiometric-species" { "source-value" [ "O" "V" ] } "a" { "source-value" 5.3377 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.3377e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "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" ] } "parameter-values" { "source-value" [ 1.0572719 1.5922963 90.745 91.7318 100.8201 0.71473643 0.48288796 0.60664723 0.010361309 0.38348844 0.99001265 0.035984967 0.21016138 0.097194229 0.15798708 0.81513791 0.020202879 0.42685 0.36512987 0.34430908 0.048695497 0.50738038 0.35120433 0.1648466 0.31045344 0.33965335 0.0013285131 0.1579404 0.25247338 0.98223716 0.94930555 0.33181551 0.019797957 0.71986087 0.28690603 0.41912491 0.88471704 0.99880094 0.75863642 0.38772439 0.17848338 0.78957917 0.87107951 0.10833136 0.29679477 0.54090786 0.14869442 0.33576642 0.027389763 0.22509349 0.66214209 0.7063998 0.41936898 0.82480986 0.20583359 0.47553926 ] } "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_406259194195_002-and-MO_959249795837_003-1710527644-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 3627.4484793996485 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 3627448479399.648 } } ]