[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_hP2_194_c" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 2.578470509687827 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.578470509687827e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.651720697628462 ] } "short-name" { "source-value" [ "Hexagonal Close Packed (Mg, $A3$, hcp) Structure" ] } "library-prototype-label" { "source-value" "A_hP2_194_c-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_263635680313_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 260.8072792518873 99.38535849871649 67.79473641336958 282.70448755570203 66.2454741832774 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.009436312940044078 0.015773704627257443 7.490206538094303e-05 8.670552011552978e-05 1.6289116175768078e-05 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 260807279251.8873 99385358498.71649 67794736413.36958 282704487555.702 66245474183.2774 ] } "elasticity-matrix-raw" { "source-value" [ [ 259.5318330608463 98.95997422631548 67.79473631196068 -1.5019368420557777e-05 -3.5169227957821525e-05 -3.230696017228929e-06 ] [ 98.95997422631548 262.9334939877345 67.79473651477896 6.418670499649014e-06 -2.8451870772041044e-06 2.851903774158905e-06 ] [ 67.79473631196068 67.79473651477896 282.70448755570203 -6.832634923880073e-07 1.0072776506899241e-06 -1.3928242712106843e-07 ] [ -1.5019368420557777e-05 6.418670499649014e-06 -6.832634923880073e-07 66.24547458529794 5.651048275306168e-06 -8.734701900681479e-06 ] [ -3.5169227957821525e-05 -2.8451870772041044e-06 1.0072776506899241e-06 5.651048275306168e-06 66.24547378125635 -7.150800510424107e-06 ] [ -3.230696017228929e-06 2.851903774158905e-06 -1.3928242712106843e-07 -8.734701900681479e-06 -7.150800510424107e-06 80.28557610418535 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.020146874110136992 0.020737606038100872 0.00011595105870015626 3.172095745826123e-05 3.2323710031108916e-05 4.0736541121457515e-05 ] [ 0.020737606038100872 0.006014202709590935 9.485056446662461e-05 3.427555541769929e-05 2.5128360642321508e-05 2.2740452189637747e-05 ] [ 0.00011595105870015626 9.485056446662461e-05 8.670552011552978e-05 6.550242976391774e-05 5.358373930695927e-05 1.6294364531643003e-05 ] [ 3.172095745826123e-05 3.427555541769929e-05 6.550242976391774e-05 3.239635159090196e-05 7.891491732426038e-06 2.313788765819697e-05 ] [ 3.2323710031108916e-05 2.5128360642321508e-05 5.358373930695927e-05 7.891491732426038e-06 3.437677522592936e-06 7.6006614333366084e-06 ] [ 4.0736541121457515e-05 2.2740452189637747e-05 1.6294364531643003e-05 2.313788765819697e-05 7.6006614333366084e-06 3.3883268979185016e-05 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 259531833060.8463 98959974226.31548 67794736311.96068 -15019.36842055778 -35169.22795782152 -3230.696017228929 ] [ 98959974226.31548 262933493987.7345 67794736514.77896 6418.670499649014 -2845.187077204104 2851.903774158905 ] [ 67794736311.96068 67794736514.77896 282704487555.702 -683.2634923880073 1007.277650689924 -139.2824271210684 ] [ -15019.36842055778 6418.670499649014 -683.2634923880073 66245474585.29794 5651.048275306168 -8734.701900681479 ] [ -35169.22795782152 -2845.187077204104 1007.277650689924 5651.048275306168 66245473781.25635 -7150.800510424107 ] [ -3230.696017228929 2851.903774158905 -139.2824271210684 -8734.701900681479 -7150.800510424107 80285576104.18535 ] ] } "elasticity-matrix" { "source-value" [ [ 260.8072792518873 99.38535849871649 67.79473641336958 1.042178039739451e-22 4.06725902469419e-23 -7.2349238445785e-15 ] [ 99.38535849871649 260.8072792518912 67.79473641337007 1.0093904514358452e-23 -8.245743063357139e-23 -1.0203836294728318e-14 ] [ 67.79473641336958 67.79473641337007 282.70448755570203 -3.160728588062338e-24 0.0 -3.13613655715945e-15 ] [ 1.4400402422243937e-22 -2.6305534088379255e-23 -3.160728588062338e-24 66.2454741832774 -3.0644687247133064e-15 -5.861851150530564e-23 ] [ 4.06725902469419e-23 -4.205131745284766e-23 0.0 -3.0644687247133064e-15 66.24547418327691 5.300542771559509e-23 ] [ -9.296151939597185e-15 -9.296142190450275e-15 -3.13613655715945e-15 -1.821239832458192e-23 5.300542771559509e-23 80.7109603765864 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.009436312940044078 0.015773704627257443 7.490206538094303e-05 2.2010835833322937e-22 3.738179908108776e-23 3.0078531319960683e-19 ] [ 0.015773704627257443 0.009436312940044217 7.490206538094359e-05 3.494176600784843e-22 2.145610293059998e-22 6.311081691091192e-19 ] [ 7.490206538094303e-05 7.490206538094359e-05 8.670552011552978e-05 3.0300960705330682e-22 0.0 3.400410946102529e-21 ] [ 3.996461105971286e-22 3.1905583988314295e-22 3.0300960705330682e-22 1.6289116175768078e-05 9.051609353108464e-22 1.6736672471059796e-22 ] [ 3.738179908108776e-23 1.0801599418479733e-22 0.0 9.051609353108464e-22 1.628911617576796e-05 1.8129137429978072e-22 ] [ 3.1584808364590514e-19 3.995359465206622e-19 3.400410946102529e-21 1.1700945296521889e-22 1.8129137429978072e-22 0.005812538651245607 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 260807279251.8873 99385358498.71649 67794736413.36958 1.042178039739451e-13 4.06725902469419e-14 -7.234923844578499e-06 ] [ 99385358498.71649 260807279251.8912 67794736413.37007 1.009390451435845e-14 -8.24574306335714e-14 -1.020383629472832e-05 ] [ 67794736413.36958 67794736413.37007 282704487555.702 -3.160728588062338e-15 0.0 -3.13613655715945e-06 ] [ 1.440040242224394e-13 -2.630553408837926e-14 -3.160728588062338e-15 66245474183.2774 -3.064468724713306e-06 -5.861851150530564e-14 ] [ 4.06725902469419e-14 -4.205131745284766e-14 0.0 -3.064468724713306e-06 66245474183.27691 5.300542771559509e-14 ] [ -9.296151939597184e-06 -9.296142190450275e-06 -3.13613655715945e-06 -1.821239832458192e-14 5.300542771559509e-14 80710960376.5864 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } "distance-to-isotropy" { "source-value" 0.40917401569121453 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_hP2_194_c" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 2.578470509687827 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.578470509687827e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.651720697628462 ] } "short-name" { "source-value" [ "Hexagonal Close Packed (Mg, $A3$, hcp) Structure" ] } "library-prototype-label" { "source-value" "A_hP2_194_c-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_263635680313_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 141.5496601655826 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 141549660165.5826 } } ]