[ { "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_182_cg_f" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.8868 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8868e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" ] } "parameter-values" { "source-value" [ 1.7494066 0.43843831 0.38386649 ] } "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_941881542453_002-and-SM_714124634215_000-1711749331-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 205.87479491740206 -118.77091845717855 43.270899585363765 46.831144815589624 44.57258401704618 ] "source-unit" "GPa" "source-expand-uncert-value" [ 158.61915928104924 212.21709500679341 204.17768156859037 98.91723367329436 140.72384787807783 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 205874794917.4021 -118770918457.1786 43270899585.36376 46831144815.58962 44572584017.04618 ] } "elasticity-matrix-raw" { "source-value" [ [ 205.87479491740206 -118.77091845717855 43.270899585363765 -0.19006957129269653 -0.0670201226201466 -0.012680807740547475 ] [ -118.77091845717855 167.6251530094505 -44.383862162647986 0.21189211046590878 0.10846433343282277 0.5350399384643832 ] [ 43.270899585363765 -44.383862162647986 46.831144815589624 14.38926151390049 19.821929768781484 17.066566934382134 ] [ -0.19006957129269653 0.21189211046590878 14.38926151390049 44.57258401704618 0.45647643971098434 -0.7816291319597265 ] [ -0.0670201226201466 0.10846433343282277 19.821929768781484 0.45647643971098434 -182.00970620007075 0.05071239932777658 ] [ -0.012680807740547475 0.5350399384643832 17.066566934382134 -0.7816291319597265 0.05071239932777658 41.32342251644382 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 158.61915928104924 212.21709500679341 204.17768156859037 1.1048517336356418 1.537919417121991 5.770233468567694 ] [ 212.21709500679341 112.32369913022595 74.73020770366034 2.3975719247029246 3.4798282614777336 5.402770896177363 ] [ 204.17768156859037 74.73020770366034 98.91723367329436 2.844112910059552 12.421513156187364 23.617354729199626 ] [ 1.1048517336356418 2.3975719247029246 2.844112910059552 140.72384787807783 5.861944443569928 4.511407636286594 ] [ 1.537919417121991 3.4798282614777336 12.421513156187364 5.861944443569928 96.15620273681144 29.606930389050273 ] [ 5.770233468567694 5.402770896177363 23.617354729199626 4.511407636286594 29.606930389050273 75.06437100504776 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 205874794917.4021 -118770918457.1786 43270899585.36376 -190069571.2926965 -67020122.6201466 -12680807.74054747 ] [ -118770918457.1786 167625153009.4505 -44383862162.64799 211892110.4659088 108464333.4328228 535039938.4643832 ] [ 43270899585.36376 -44383862162.64799 46831144815.58962 14389261513.90049 19821929768.78148 17066566934.38213 ] [ -190069571.2926965 211892110.4659088 14389261513.90049 44572584017.04618 456476439.7109843 -781629131.9597265 ] [ -67020122.6201466 108464333.4328228 19821929768.78148 456476439.7109843 -182009706200.0707 50712399.32777658 ] [ -12680807.74054747 535039938.4643832 17066566934.38213 -781629131.9597265 50712399.32777658 41323422516.44382 ] ] } "elasticity-matrix" { "source-value" [ [ 1.284969411266309 -0.7413097714400162 0.270075714647226 0.0 0.0 0.0 ] [ -0.7413097714400162 1.284969411266309 0.270075714647226 0.0 0.0 0.0 ] [ 0.270075714647226 0.270075714647226 0.29229701774206307 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.278200189906592 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.278200189906592 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 1.0131395913531627 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1284969411.266309 -741309771.4400162 270075714.647226 0.0 0.0 0.0 ] [ -741309771.4400162 1284969411.266309 270075714.647226 0.0 0.0 0.0 ] [ 270075714.647226 270075714.647226 292297017.742063 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 278200189.906592 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 278200189.906592 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 1013139591.353163 ] ] } } { "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_182_cg_f" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 4.8868 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8868e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "x3" ] } "parameter-values" { "source-value" [ 1.7494066 0.43843831 0.38386649 ] } "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_941881542453_002-and-SM_714124634215_000-1711749331-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 12.41489088468984 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 12414890884.68984 } } ]