[ { "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_aP36_1_24a_12a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.9052 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.905200000000001e-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" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" ] } "parameter-values" { "source-value" [ 0.98654719 0.92718861 79.3655 83.7546 114.6191 0.80464735 0.72514115 0.73265653 0.22999204 0.67508305 0.933722 0.70906571 0.21114106 0.91789256 0.22946807 0.30144482 0.23656857 0.42750494 0.9258895 0.049534759 0.91329951 0.45088916 0.043062029 0.3547024 0.14884449 0.45659399 0.12714217 0.32726136 0.53414481 0.1281591 0.83283331 0.62000622 0.86810907 0.0404916 0.71051244 0.02285075 0.28063615 0.85937826 0.46782418 0.21280439 0.13020761 0.17065077 0.094352271 0.75111404 0.11325508 0.52860522 0.25990428 0.40614797 0.98483763 0.72996616 0.90753297 0.69398703 0.4366703 0.67995352 0.87998044 0.5179604 0.16087856 0.98112783 0.27084185 0.90733092 0.19328866 0.35215283 0.012422744 0.75030745 0.1064001 0.63131789 0.040801886 0.24272717 0.8640684 0.92859208 0.22390085 0.92380611 0.50034583 0.71084267 0.55887171 0.79667821 0.84713873 0.89492666 0.36691025 0.88568044 0.40690835 0.8470772 0.88861674 0.093479165 0.33930515 0.34547609 0.30539706 0.16444506 0.27465591 0.050207221 0.1866982 0.71384003 0.26543149 0.014916684 0.63904923 0.56313653 0.10017009 0.082665368 0.069659641 0.60136137 0.086638149 0.72379684 0.85860671 0.70253991 0.94180017 0.68791521 0.62510309 0.77072909 0.010832034 0.33360342 0.98404583 0.83502747 0.25750245 ] } "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_595113328557_002-and-SM_714124634215_000-1711747796-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" [ 81.34794935432406 49.668067184709194 40.8828966655222 10.509375997294947 -14.75316615964828 -12.880626947006917 51.945256672386904 12.045817908991488 3.668933017324737 -9.77675174926546 -9.355792009263727 52.547681283211034 -0.3148818622392577 -7.946105774825224 -3.745697484469013 32.79311546016659 -5.928805459472792 -0.08637164860322395 38.07263238836107 4.657051323498197 29.405650364520547 ] "source-unit" "GPa" "source-expand-uncert-value" [ 8.521707862353725 8.543983273741555 3.1140929193621356 0.8353231653084288 2.095558780995025 3.906195123946954 4.789568479054587 5.997025315781293 3.2489946805805148 1.3038931390959432 4.046634789611623 4.701323572224062 0.9140067985465897 1.4461614161783136 2.1266820343731654 1.3969702276292295 0.904987957921236 1.521022067021238 1.721839380907833 0.9296490667305719 3.244533190951364 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 81347949354.32405 49668067184.7092 40882896665.5222 10509375997.294947 -14753166159.648281 -12880626947.006916 51945256672.3869 12045817908.991488 3668933017.324737 -9776751749.26546 -9355792009.263727 52547681283.21104 -314881862.2392577 -7946105774.825224 -3745697484.469013 32793115460.166588 -5928805459.472792 -86371648.60322395 38072632388.36107 4657051323.498198 29405650364.520546 ] } "elasticity-matrix-raw" { "source-value" [ [ 81.34794935432406 49.668067184709194 40.8828966655222 10.509375997294947 -14.75316615964828 -12.880626947006917 ] [ 49.668067184709194 51.945256672386904 12.045817908991488 3.668933017324737 -9.77675174926546 -9.355792009263727 ] [ 40.8828966655222 12.045817908991488 52.547681283211034 -0.3148818622392577 -7.946105774825224 -3.745697484469013 ] [ 10.509375997294947 3.668933017324737 -0.3148818622392577 32.79311546016659 -5.928805459472792 -0.08637164860322395 ] [ -14.75316615964828 -9.77675174926546 -7.946105774825224 -5.928805459472792 38.07263238836107 4.657051323498197 ] [ -12.880626947006917 -9.355792009263727 -3.745697484469013 -0.08637164860322395 4.657051323498197 29.405650364520547 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 8.521707862353725 8.543983273741555 3.1140929193621356 0.8353231653084288 2.095558780995025 3.906195123946954 ] [ 8.543983273741555 4.789568479054587 5.997025315781293 3.2489946805805148 1.3038931390959432 4.046634789611623 ] [ 3.1140929193621356 5.997025315781293 4.701323572224062 0.9140067985465897 1.4461614161783136 2.1266820343731654 ] [ 0.8353231653084288 3.2489946805805148 0.9140067985465897 1.3969702276292295 0.904987957921236 1.521022067021238 ] [ 2.095558780995025 1.3038931390959432 1.4461614161783136 0.904987957921236 1.721839380907833 0.9296490667305719 ] [ 3.906195123946954 4.046634789611623 2.1266820343731654 1.521022067021238 0.9296490667305719 3.244533190951364 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 81347949354.32405 49668067184.7092 40882896665.5222 10509375997.29495 -14753166159.64828 -12880626947.00692 ] [ 49668067184.7092 51945256672.3869 12045817908.99149 3668933017.324737 -9776751749.26546 -9355792009.263727 ] [ 40882896665.5222 12045817908.99149 52547681283.21104 -314881862.2392577 -7946105774.825224 -3745697484.469013 ] [ 10509375997.29495 3668933017.324737 -314881862.2392577 32793115460.16659 -5928805459.472792 -86371648.60322395 ] [ -14753166159.64828 -9776751749.26546 -7946105774.825224 -5928805459.472792 38072632388.36107 4657051323.498198 ] [ -12880626947.00692 -9355792009.263727 -3745697484.469013 -86371648.60322395 4657051323.498198 29405650364.52055 ] ] } "elasticity-matrix" { "source-value" [ [ 0.5077339682669026 0.3100036945983452 0.25517097263039906 0.06559436619445488 -0.0920820212211168 -0.08039455063684148 ] [ 0.3100036945983452 0.3242167935670511 0.07518408240769836 0.022899678909886746 -0.06102168526453547 -0.05839426120568521 ] [ 0.25517097263039906 0.07518408240769836 0.32797683227316654 -0.0019653380167414416 -0.04959569170880529 -0.02337880503211131 ] [ 0.06559436619445488 0.022899678909886746 -0.0019653380167414416 0.20467852941077314 -0.03700469338088591 -0.0005390894329746043 ] [ -0.0920820212211168 -0.06102168526453547 -0.04959569170880529 -0.03700469338088591 0.23763068249835412 0.0290670283353207 ] [ -0.08039455063684148 -0.05839426120568521 -0.02337880503211131 -0.0005390894329746043 0.0290670283353207 0.18353563510268733 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 507733968.2669026 310003694.5983452 255170972.630399 65594366.19445489 -92082021.22111681 -80394550.63684148 ] [ 310003694.5983452 324216793.5670511 75184082.40769836 22899678.90988674 -61021685.26453547 -58394261.20568521 ] [ 255170972.630399 75184082.40769836 327976832.2731665 -1965338.016741442 -49595691.70880529 -23378805.03211131 ] [ 65594366.19445489 22899678.90988674 -1965338.016741442 204678529.4107731 -37004693.38088591 -539089.4329746043 ] [ -92082021.22111681 -61021685.26453547 -49595691.70880529 -37004693.38088591 237630682.4983541 29067028.3353207 ] [ -80394550.63684148 -58394261.20568521 -23378805.03211131 -539089.4329746043 29067028.3353207 183535635.1026873 ] ] } "distance-to-isotropy" { "source-value" 2.128817855916073 } } { "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_aP36_1_24a_12a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.9052 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.905200000000001e-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" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" ] } "parameter-values" { "source-value" [ 0.98654719 0.92718861 79.3655 83.7546 114.6191 0.80464735 0.72514115 0.73265653 0.22999204 0.67508305 0.933722 0.70906571 0.21114106 0.91789256 0.22946807 0.30144482 0.23656857 0.42750494 0.9258895 0.049534759 0.91329951 0.45088916 0.043062029 0.3547024 0.14884449 0.45659399 0.12714217 0.32726136 0.53414481 0.1281591 0.83283331 0.62000622 0.86810907 0.0404916 0.71051244 0.02285075 0.28063615 0.85937826 0.46782418 0.21280439 0.13020761 0.17065077 0.094352271 0.75111404 0.11325508 0.52860522 0.25990428 0.40614797 0.98483763 0.72996616 0.90753297 0.69398703 0.4366703 0.67995352 0.87998044 0.5179604 0.16087856 0.98112783 0.27084185 0.90733092 0.19328866 0.35215283 0.012422744 0.75030745 0.1064001 0.63131789 0.040801886 0.24272717 0.8640684 0.92859208 0.22390085 0.92380611 0.50034583 0.71084267 0.55887171 0.79667821 0.84713873 0.89492666 0.36691025 0.88568044 0.40690835 0.8470772 0.88861674 0.093479165 0.33930515 0.34547609 0.30539706 0.16444506 0.27465591 0.050207221 0.1866982 0.71384003 0.26543149 0.014916684 0.63904923 0.56313653 0.10017009 0.082665368 0.069659641 0.60136137 0.086638149 0.72379684 0.85860671 0.70253991 0.94180017 0.68791521 0.62510309 0.77072909 0.010832034 0.33360342 0.98404583 0.83502747 0.25750245 ] } "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_595113328557_002-and-SM_714124634215_000-1711747796-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 22.7019774935875 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 22701977493.5875 } } ]