[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A21B5_cF416_216_6efg4h_2efg" } "stoichiometric-species" { "source-value" [ "Li" "Si" ] } "a" { "source-value" 18.6548 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.86548e-09 } "parameter-names" { "source-value" [ "x1" "x2" "x3" "x4" "x5" "x6" "x7" "x8" "x9" "x10" "x11" "x12" "x13" "z13" "x14" "z14" "x15" "z15" "x16" "z16" ] } "parameter-values" { "source-value" [ 0.30052554 0.389509 0.5555774 0.66132968 0.80939288 0.056591577 0.16139873 0.91494384 0.17682029 0.67287158 0.067563725 0.92559684 0.082571445 0.24914721 0.90546073 0.76789108 0.84836986 0.52166047 0.83926165 0.0085951027 ] } "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_832024025674_002-and-MO_557492625287_002-1710528316-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 56.629379275792104 26.405371319731692 21.851659084542288 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.05878189387536369 0.07860597243358318 0.046590786577764685 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 56629379275.79211 26405371319.73169 21851659084.54229 ] } "elasticity-matrix-raw" { "source-value" [ [ 56.629379275792104 26.405371319731692 26.40416477820152 0.004533356273805581 -0.0014557372472249665 0.0007223538317415865 ] [ 26.405371319731692 56.62888688359663 26.40416507064165 -0.00058180085120645 0.006221006170384743 -0.0015502376519485692 ] [ 26.40416477820152 26.40416507064165 56.62907236162535 -0.00046659848729088666 -0.0013530692813477196 -0.003582387522710681 ] [ 0.004533356273805581 -0.00058180085120645 -0.00046659848729088666 21.851659084542288 -0.0005098072491920251 0.005789415244580684 ] [ -0.0014557372472249665 0.006221006170384743 -0.0013530692813477196 -0.0005098072491920251 21.793448138391966 0.0034569992282703545 ] [ 0.0007223538317415865 -0.0015502376519485692 -0.003582387522710681 0.005789415244580684 0.0034569992282703545 21.82997734367218 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.05878189387536369 0.07860597243358318 0.0832883311556977 0.017837072288387542 0.00099134313136818 0.0017425295845489945 ] [ 0.07860597243358318 0.0586389955278531 0.07872903671364231 0.004853423731142205 0.029707136036796634 0.0022145531569066784 ] [ 0.0832883311556977 0.07872903671364231 0.0541878337811621 0.004591102924455974 0.0028617305491143935 0.012748519292944616 ] [ 0.017837072288387542 0.004853423731142205 0.004591102924455974 0.046590786577764685 0.006715993475262032 0.00993541483839404 ] [ 0.00099134313136818 0.029707136036796634 0.0028617305491143935 0.006715993475262032 0.14942201091191487 0.004547656041707157 ] [ 0.0017425295845489945 0.0022145531569066784 0.012748519292944616 0.00993541483839404 0.004547656041707157 0.1074604804459865 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 56629379275.79211 26405371319.73169 26404164778.20152 4533356.273805581 -1455737.247224967 722353.8317415866 ] [ 26405371319.73169 56628886883.59663 26404165070.64165 -581800.85120645 6221006.170384743 -1550237.651948569 ] [ 26404164778.20152 26404165070.64165 56629072361.62535 -466598.4872908866 -1353069.281347719 -3582387.522710681 ] [ 4533356.273805581 -581800.85120645 -466598.4872908866 21851659084.54229 -509807.2491920251 5789415.244580684 ] [ -1455737.247224967 6221006.170384743 -1353069.281347719 -509807.2491920251 21793448138.39197 3456999.228270355 ] [ 722353.8317415866 -1550237.651948569 -3582387.522710681 5789415.244580684 3456999.228270355 21829977343.67218 ] ] } "elasticity-matrix" { "source-value" [ [ 0.35345278754296067 0.1648093660644414 0.1648093660644414 0.0 0.0 0.0 ] [ 0.1648093660644414 0.35345278754296067 0.1648093660644414 0.0 0.0 0.0 ] [ 0.1648093660644414 0.1648093660644414 0.35345278754296067 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.13638732959186048 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.13638732959186048 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.13638732959186048 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 353452787.5429606 164809366.0644414 164809366.0644414 0.0 0.0 0.0 ] [ 164809366.0644414 353452787.5429606 164809366.0644414 0.0 0.0 0.0 ] [ 164809366.0644414 164809366.0644414 353452787.5429606 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 136387329.5918605 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 136387329.5918605 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 136387329.5918605 ] ] } "distance-to-isotropy" { "source-value" 0.40263540276212073 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A21B5_cF416_216_6efg4h_2efg" } "stoichiometric-species" { "source-value" [ "Li" "Si" ] } "a" { "source-value" 18.6548 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.86548e-09 } "parameter-names" { "source-value" [ "x1" "x2" "x3" "x4" "x5" "x6" "x7" "x8" "x9" "x10" "x11" "x12" "x13" "z13" "x14" "z14" "x15" "z15" "x16" "z16" ] } "parameter-values" { "source-value" [ 0.30052554 0.389509 0.5555774 0.66132968 0.80939288 0.056591577 0.16139873 0.91494384 0.17682029 0.67287158 0.067563725 0.92559684 0.082571445 0.24914721 0.90546073 0.76789108 0.84836986 0.52166047 0.83926165 0.0085951027 ] } "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_832024025674_002-and-MO_557492625287_002-1710528316-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 36.4794154263439 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 36479415426.34389 } } ]