[ { "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" "A22B5_cF432_216_abcd6efg4h_2efg" } "stoichiometric-species" { "source-value" [ "Li" "Si" ] } "a" { "source-value" 16.4922 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.64922e-09 } "parameter-names" { "source-value" [ "x5" "x6" "x7" "x8" "x9" "x10" "x11" "x12" "x13" "x14" "x15" "x16" "x17" "z17" "x18" "z18" "x19" "z19" "x20" "z20" ] } "parameter-values" { "source-value" [ 0.33754132 0.084296903 0.91708572 0.83264274 0.66767976 0.58429528 0.16608922 0.41820883 0.66344953 0.83675886 0.089774935 0.58533576 0.66940288 0.99817613 0.66761718 0.49829962 0.58146208 0.7506463 0.58184634 0.24576095 ] } "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_707323747003_002-and-MO_959249795837_003-1710528405-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 1379.1229613952614 1570.160014338249 1179.08717319196 ] "source-unit" "GPa" "source-expand-uncert-value" [ 757.7698389133742 541.2315137765637 3.1291777849054596 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 1379122961395.261 1570160014338.249 1179087173191.96 ] } "elasticity-matrix-raw" { "source-value" [ [ 1379.1229613952614 1570.160014338249 1248.7852015576777 4.567694299067484e-05 2.3753434843727853e-06 -3.943307115123516e-05 ] [ 1570.160014338249 877.7172949969018 1570.1601258539372 -6.631098668758896e-06 7.353457290825633e-07 -2.1380491651936253e-05 ] [ 1248.7852015576777 1570.1601258539372 1379.1227798591033 -8.189870233272857e-06 1.0276001056140199e-06 3.5766834975590584e-05 ] [ 4.567694299067484e-05 -6.631098668758896e-06 -8.189870233272857e-06 1179.08717319196 -1.5074683415498174e-09 -1.2377289228486793e-09 ] [ 2.3753434843727853e-06 7.353457290825633e-07 1.0276001056140199e-06 -1.5074683415498174e-09 1179.0622762802457 -2.070815991540612e-09 ] [ -3.943307115123516e-05 -2.1380491651936253e-05 3.5766834975590584e-05 -1.2377289228486793e-09 -2.070815991540612e-09 1179.060026060502 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 757.7698389133742 541.2315137765637 512.1324112470016 6.0878392373289176e-05 3.568811220300843e-06 3.477655373180901e-05 ] [ 541.2315137765637 805.954708142334 541.2314425857703 4.423863083551402e-05 4.930611678608902e-05 2.2701442315200642e-05 ] [ 512.1324112470016 541.2314425857703 757.7696924521086 5.3429622520384355e-05 3.579724996442598e-05 0.00024844945412003626 ] [ 6.0878392373289176e-05 4.423863083551402e-05 5.3429622520384355e-05 3.1291777849054596 1.1715755103550817e-08 1.3774914245121568e-08 ] [ 3.568811220300843e-06 4.930611678608902e-05 3.579724996442598e-05 1.1715755103550817e-08 3.1502839993266605 1.484801081552296e-08 ] [ 3.477655373180901e-05 2.2701442315200642e-05 0.00024844945412003626 1.3774914245121568e-08 1.484801081552296e-08 3.152542818889097 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 1379122961395.261 1570160014338.249 1248785201557.678 45676.94299067484 2375.343484372785 -39433.07115123516 ] [ 1570160014338.249 877717294996.9019 1570160125853.937 -6631.098668758897 735.3457290825634 -21380.49165193625 ] [ 1248785201557.678 1570160125853.937 1379122779859.103 -8189.870233272857 1027.60010561402 35766.83497559059 ] [ 45676.94299067484 -6631.098668758897 -8189.870233272857 1179087173191.96 -1.507468341549817 -1.237728922848679 ] [ 2375.343484372785 735.3457290825634 1027.60010561402 -1.507468341549817 1179062276280.246 -2.070815991540612 ] [ -39433.07115123516 -21380.49165193625 35766.83497559059 -1.237728922848679 -2.070815991540612 1179060026060.502 ] ] } "elasticity-matrix" { "source-value" [ [ 8.607808549263668 9.800168058589168 9.800168058589168 0.0 0.0 0.0 ] [ 9.800168058589168 8.607808549263668 9.800168058589168 0.0 0.0 0.0 ] [ 9.800168058589168 9.800168058589168 8.607808549263668 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 7.359283351689512 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 7.359283351689512 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 7.359283351689512 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 8607808549.263668 9800168058.589169 9800168058.589169 0.0 0.0 0.0 ] [ 9800168058.589169 8607808549.263668 9800168058.589169 0.0 0.0 0.0 ] [ 9800168058.589169 9800168058.589169 8607808549.263668 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 7359283351.689511 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 7359283351.689511 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 7359283351.689511 ] ] } } { "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" "A22B5_cF432_216_abcd6efg4h_2efg" } "stoichiometric-species" { "source-value" [ "Li" "Si" ] } "a" { "source-value" 16.4922 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.64922e-09 } "parameter-names" { "source-value" [ "x5" "x6" "x7" "x8" "x9" "x10" "x11" "x12" "x13" "x14" "x15" "x16" "x17" "z17" "x18" "z18" "x19" "z19" "x20" "z20" ] } "parameter-values" { "source-value" [ 0.33754132 0.084296903 0.91708572 0.83264274 0.66767976 0.58429528 0.16608922 0.41820883 0.66344953 0.83675886 0.089774935 0.58533576 0.66940288 0.99817613 0.66761718 0.49829962 0.58146208 0.7506463 0.58184634 0.24576095 ] } "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_707323747003_002-and-MO_959249795837_003-1710528405-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 1383.1488015630778 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 1383148801563.078 } } ]