[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP36_177_jk2l_n" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.1439 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.31439e-09 } "parameter-names" { "source-value" [ "c/a" "x1" "x2" "x3" "x4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.27103067 0.65325249 0.58410103 0.57896231 0.79521483 0.11663304 0.66559005 0.80083169 ] } "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_726848871877_002-and-MO_501246546792_000-1711749771-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 88.67480701012246 72.36902662724373 21.274511108334757 81.25508822583527 6.5195113636992765 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.20249821657691705 0.10454716137051955 0.0021986579412521905 0.17161922633575796 0.0393918663842432 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 88674807010.12247 72369026627.24373 21274511108.33475 81255088225.83527 6519511363.699277 ] } "elasticity-matrix-raw" { "source-value" [ [ 88.67480701012246 72.36902662724373 21.274511108334757 -0.008690634622033672 -0.0002748257998531336 0.004150635493740123 ] [ 72.36902662724373 88.71435226816247 21.3001842405982 -0.0006455268775165007 0.000611732068646901 -0.0013584799296037452 ] [ 21.274511108334757 21.3001842405982 81.25508822583527 3.701183745435284e-05 -1.3325239268207559e-05 -0.0009268507181363519 ] [ -0.008690634622033672 -0.0006455268775165007 3.701183745435284e-05 6.5195113636992765 3.783858841692321e-05 -0.0003400966806520159 ] [ -0.0002748257998531336 0.000611732068646901 -1.3325239268207559e-05 3.783858841692321e-05 6.5205616412523 -6.175319586103806e-05 ] [ 0.004150635493740123 -0.0013584799296037452 -0.0009268507181363519 -0.0003400966806520159 -6.175319586103806e-05 8.184387582686075 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.20249821657691705 0.10454716137051955 0.0021986579412521905 0.04102671380164315 0.0016111081255527284 0.0074080473396193865 ] [ 0.10454716137051955 0.14678985065671377 0.10232075832569473 0.022384954701388814 0.005508599377396278 0.008494238980220278 ] [ 0.0021986579412521905 0.10232075832569473 0.17161922633575796 0.0004784548444283052 0.004624166415423082 0.019167305013792046 ] [ 0.04102671380164315 0.022384954701388814 0.0004784548444283052 0.0393918663842432 3.9194713823849826e-05 0.0004034036559459207 ] [ 0.0016111081255527284 0.005508599377396278 0.004624166415423082 3.9194713823849826e-05 0.04063758540036824 0.0004161733357359391 ] [ 0.0074080473396193865 0.008494238980220278 0.019167305013792046 0.0004034036559459207 0.0004161733357359391 0.15340611592203948 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 88674807010.12247 72369026627.24373 21274511108.33475 -8690634.622033672 -274825.7998531336 4150635.493740123 ] [ 72369026627.24373 88714352268.16248 21300184240.5982 -645526.8775165007 611732.068646901 -1358479.929603745 ] [ 21274511108.33475 21300184240.5982 81255088225.83527 37011.83745435284 -13325.23926820756 -926850.7181363519 ] [ -8690634.622033672 -645526.8775165007 37011.83745435284 6519511363.699277 37838.58841692321 -340096.6806520159 ] [ -274825.7998531336 611732.068646901 -13325.23926820756 37838.58841692321 6520561641.2523 -61753.19586103806 ] [ 4150635.493740123 -1358479.929603745 -926850.7181363519 -340096.6806520159 -61753.19586103806 8184387582.686074 ] ] } "elasticity-matrix" { "source-value" [ [ 0.553464617189616 0.45169194012523023 0.13278505523137613 0.0 0.0 0.0 ] [ 0.45169194012523023 0.553464617189616 0.13278505523137613 0.0 0.0 0.0 ] [ 0.13278505523137613 0.13278505523137613 0.5071543746860001 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.04069158967282864 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.04069158967282864 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.050886338532192904 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 553464617.1896161 451691940.1252303 132785055.2313761 0.0 0.0 0.0 ] [ 451691940.1252303 553464617.1896161 132785055.2313761 0.0 0.0 0.0 ] [ 132785055.2313761 132785055.2313761 507154374.6860001 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 40691589.67282864 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 40691589.67282864 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 50886338.5321929 ] ] } "distance-to-isotropy" { "source-value" 1.5377494927949704 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP36_177_jk2l_n" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.1439 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.31439e-09 } "parameter-names" { "source-value" [ "c/a" "x1" "x2" "x3" "x4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.27103067 0.65325249 0.58410103 0.57896231 0.79521483 0.11663304 0.66559005 0.80083169 ] } "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_726848871877_002-and-MO_501246546792_000-1711749771-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 51.08928296337453 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 51089282963.37453 } } ]