[ { "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_hP12_194_cg_f" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 5.239300000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.239300000000001e-10 } "parameter-names" { "source-value" [ "c/a" "z2" ] } "parameter-values" { "source-value" [ 1.6319547 0.43759448 ] } "library-prototype-label" { "source-value" "A2B_hP12_194_cg_f-001" } "short-name" { "source-value" [ "beta-Tridymite" ] } "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_333088195137_002-and-SM_154093256665_000-1711749472-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 249.99739654307282 147.7453426548731 114.35795728164776 285.06392165896335 47.30419730261379 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.8446195082725785 3.2181945103592846 1.130373125366797 7.3995791493220615 0.03131120877411486 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 249997396543.0728 147745342654.8731 114357957281.6478 285063921658.9634 47304197302.61378 ] } "elasticity-matrix-raw" { "source-value" [ [ 249.99739654307282 147.7453426548731 114.35795728164776 0.012304934710760954 0.0009286566112157991 -0.006095145333535092 ] [ 147.7453426548731 249.6022251862684 114.6583153269284 0.0062840601042458465 0.01376017310133194 -0.017211775535024534 ] [ 114.35795728164776 114.6583153269284 285.06392165896335 0.000574265578458962 0.00927184538688425 -0.0010129827460347346 ] [ 0.012304934710760954 0.0062840601042458465 0.000574265578458962 47.30419730261379 -0.01024430758021309 0.0002977985567404855 ] [ 0.0009286566112157991 0.01376017310133194 0.00927184538688425 -0.01024430758021309 47.30636239348156 0.004562451067081051 ] [ -0.006095145333535092 -0.017211775535024534 -0.0010129827460347346 0.0002977985567404855 0.004562451067081051 51.256796180874176 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.8446195082725785 3.2181945103592846 1.130373125366797 0.17878414083860447 0.03533141986840018 0.045438220883234674 ] [ 3.2181945103592846 8.084724672719938 1.7223546414375157 0.07956753610459379 0.02809825447069141 0.03430176549226027 ] [ 1.130373125366797 1.7223546414375157 7.3995791493220615 0.21513668827873414 0.06309486643272921 0.0628767417442108 ] [ 0.17878414083860447 0.07956753610459379 0.21513668827873414 0.03131120877411486 0.025584538172631482 0.01476446398156865 ] [ 0.03533141986840018 0.02809825447069141 0.06309486643272921 0.025584538172631482 0.1317226711105308 0.024092935483917638 ] [ 0.045438220883234674 0.03430176549226027 0.0628767417442108 0.01476446398156865 0.024092935483917638 0.4309138501169158 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 249997396543.0728 147745342654.8731 114357957281.6478 12304934.71076095 928656.6112157991 -6095145.333535092 ] [ 147745342654.8731 249602225186.2684 114658315326.9284 6284060.104245846 13760173.10133194 -17211775.53502453 ] [ 114357957281.6478 114658315326.9284 285063921658.9634 574265.5784589619 9271845.38688425 -1012982.746034735 ] [ 12304934.71076095 6284060.104245846 574265.5784589619 47304197302.61378 -10244307.58021309 297798.5567404855 ] [ 928656.6112157991 13760173.10133194 9271845.38688425 -10244307.58021309 47306362393.48156 4562451.067081051 ] [ -6095145.333535092 -17211775.53502453 -1012982.746034735 297798.5567404855 4562451.067081051 51256796180.87418 ] ] } "elasticity-matrix" { "source-value" [ [ 1.5603610319706447 0.9221539044871394 0.7137662339907722 0.0 0.0 0.0 ] [ 0.9221539044871394 1.5603610319706447 0.7137662339907722 0.0 0.0 0.0 ] [ 0.7137662339907722 0.7137662339907722 1.77922906849449 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.29524957915684613 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.29524957915684613 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.31910356374175264 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1560361031.970645 922153904.4871395 713766233.9907722 0.0 0.0 0.0 ] [ 922153904.4871395 1560361031.970645 713766233.9907722 0.0 0.0 0.0 ] [ 713766233.9907722 713766233.9907722 1779229068.49449 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 295249579.1568461 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 295249579.1568461 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 319103563.7417526 ] ] } "distance-to-isotropy" { "source-value" 0.49486992098110627 } } { "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_hP12_194_cg_f" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 5.239300000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.239300000000001e-10 } "parameter-names" { "source-value" [ "c/a" "z2" ] } "parameter-values" { "source-value" [ 1.6319547 0.43759448 ] } "library-prototype-label" { "source-value" "A2B_hP12_194_cg_f-001" } "short-name" { "source-value" [ "beta-Tridymite" ] } "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_333088195137_002-and-SM_154093256665_000-1711749472-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 170.90784133669817 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 170907841336.6982 } } ]