[ { "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_hP36_163_ghi_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.6568 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.656800000000001e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.81651419 0.79206745 0.82044281 0.1335043 0.57662109 0.64157974 0.93672768 0.5728858 ] } "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_468009539844_002-and-MO_501246546792_000-1711749711-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 212.55600839432435 119.07141357845805 76.05177753462958 5.308539810533672e-07 80.94327400652783 33.65203751814002 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.002763081298995755 0.0009962267509906338 0.0008953534670891985 3.353474068560718e-05 0.002850239988825738 0.0002793553428737185 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 212556008394.3243 119071413578.4581 76051777534.62958 530.8539810533672 80943274006.52783 33652037518.14002 ] } "elasticity-matrix-raw" { "source-value" [ [ 212.55600839432435 119.07141357845805 76.05177753462958 5.308539810533672e-07 -8.90707916214305 -6.324767122418835e-06 ] [ 119.07141357845805 212.55606691433874 76.05132156279684 -2.2112598573174598e-06 8.907044632315708 -3.8494500719592775e-06 ] [ 76.05177753462958 76.05132156279684 80.94327400652783 -1.1561835951756479e-06 4.736041980463321e-06 1.333969472061171e-06 ] [ 5.308539810533672e-07 -2.2112598573174598e-06 -1.1561835951756479e-06 33.65203751814002 -7.546040384136342e-07 8.907074024436792 ] [ -8.90707916214305 8.907044632315708 4.736041980463321e-06 -7.546040384136342e-07 33.65236057895592 -6.580585070333647e-08 ] [ -6.324767122418835e-06 -3.8494500719592775e-06 1.333969472061171e-06 8.907074024436792 -6.580585070333647e-08 46.7421762418259 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.002763081298995755 0.0009962267509906338 0.0008953534670891985 3.353474068560718e-05 0.0003383301240021724 7.985459320216457e-06 ] [ 0.0009962267509906338 0.00250382557577445 0.0010004159002923673 4.264238397553408e-06 0.0006462143107330858 4.330573645370988e-06 ] [ 0.0008953534670891985 0.0010004159002923673 0.002850239988825738 1.1581304347432643e-05 5.166859979596852e-05 1.833003655069276e-06 ] [ 3.353474068560718e-05 4.264238397553408e-06 1.1581304347432643e-05 0.0002793553428737185 3.828625614073354e-07 0.00048385997672982067 ] [ 0.0003383301240021724 0.0006462143107330858 5.166859979596852e-05 3.828625614073354e-07 0.00011388559898963938 5.5546193099185105e-06 ] [ 7.985459320216457e-06 4.330573645370988e-06 1.833003655069276e-06 0.00048385997672982067 5.5546193099185105e-06 0.00036891817554278824 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 212556008394.3243 119071413578.4581 76051777534.62958 530.8539810533672 -8907079162.143051 -6324.767122418835 ] [ 119071413578.4581 212556066914.3387 76051321562.79684 -2211.25985731746 8907044632.315708 -3849.450071959277 ] [ 76051777534.62958 76051321562.79684 80943274006.52783 -1156.183595175648 4736.041980463321 1333.969472061171 ] [ 530.8539810533672 -2211.25985731746 -1156.183595175648 33652037518.14002 -754.6040384136343 8907074024.436792 ] [ -8907079162.143051 8907044632.315708 4736.041980463321 -754.6040384136343 33652360578.95592 -65.80585070333646 ] [ -6324.767122418835 -3849.450071959277 1333.969472061171 8907074024.436792 -65.80585070333646 46742176241.8259 ] ] } "elasticity-matrix" { "source-value" [ [ 1.3266702661544938 0.7431853144817656 0.47467786352203384 3.31332996725605e-09 0.0 0.0 ] [ 0.7431853144817656 1.3266702661544938 0.47467786352203384 -3.31332996725605e-09 0.0 0.0 ] [ 0.47467786352203384 0.47467786352203384 0.5052081833906126 0.0 0.0 0.0 ] [ 3.31332996725605e-09 -3.31332996725605e-09 0.0 0.2100394992740367 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.2100394992740367 3.31332996725605e-09 ] [ 0.0 0.0 0.0 0.0 3.31332996725605e-09 0.2917424758363641 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1326670266.154494 743185314.4817656 474677863.5220338 3.31332996725605 0.0 0.0 ] [ 743185314.4817656 1326670266.154494 474677863.5220338 -3.31332996725605 0.0 0.0 ] [ 474677863.5220338 474677863.5220338 505208183.3906126 0.0 0.0 0.0 ] [ 3.31332996725605 -3.31332996725605 0.0 210039499.2740367 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 210039499.2740367 3.31332996725605 ] [ 0.0 0.0 0.0 0.0 3.31332996725605 291742475.8363641 ] ] } "distance-to-isotropy" { "source-value" 1.0527002684846543 } } { "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_hP36_163_ghi_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.6568 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.656800000000001e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.81651419 0.79206745 0.82044281 0.1335043 0.57662109 0.64157974 0.93672768 0.5728858 ] } "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_468009539844_002-and-MO_501246546792_000-1711749711-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 80.69046912328217 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 80690469123.28217 } } ]