[ { "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_cP144_224_ij2k_l" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 12.7745 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.27745e-09 } "parameter-names" { "source-value" [ "y1" "y2" "x3" "z3" "x4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.85754958 0.83699524 0.47552317 0.25616232 0.31791273 0.90158259 0.73721157 0.094316971 0.56280266 ] } "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_284121434072_002-and-SM_887826436433_000-1711749134-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ -83.21018600708426 229.44143349672476 -9.217950322175607 ] "source-unit" "GPa" "source-expand-uncert-value" [ 1268.8088381176258 92.16315380852853 36.00868878730916 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ -83210186007.08426 229441433496.7248 -9217950322.175608 ] } "elasticity-matrix-raw" { "source-value" [ [ -83.21018600708426 229.44143349672476 218.3359934904001 -1.0158261369631465e-05 -0.0003612895621108564 0.0003473470931918638 ] [ 229.44143349672476 -83.80079725984415 218.36235866163835 -0.0021346982200573347 6.961129224751081e-05 0.00014902940164470874 ] [ 218.3359934904001 218.36235866163835 -93.73673431218907 5.0812194710746815e-05 0.0021666693029438683 -2.575094647017437e-05 ] [ -1.0158261369631465e-05 -0.0021346982200573347 5.0812194710746815e-05 -9.217950322175607 8.008861229611772e-05 -0.00016781347524428232 ] [ -0.0003612895621108564 6.961129224751081e-05 0.0021666693029438683 8.008861229611772e-05 -8.119990527786273 -0.0005449087329210729 ] [ 0.0003473470931918638 0.00014902940164470874 -2.575094647017437e-05 -0.00016781347524428232 -0.0005449087329210729 -9.217497774902089 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 1268.8088381176258 92.16315380852853 160.72292964935403 0.005355241378451861 0.02639601886448412 0.018359659345318306 ] [ 92.16315380852853 1268.1825506886564 164.67447248221416 0.008505166124980262 0.002098495040453326 0.015523837695287443 ] [ 160.72292964935403 164.67447248221416 1257.0716960688874 0.0004841650113071775 0.007244723327079847 0.014312554800256078 ] [ 0.005355241378451861 0.008505166124980262 0.0004841650113071775 36.00868878730916 0.0015437461886486598 0.06110281426600474 ] [ 0.02639601886448412 0.002098495040453326 0.007244723327079847 0.0015437461886486598 14.75459152668969 0.08413149580555963 ] [ 0.018359659345318306 0.015523837695287443 0.014312554800256078 0.06110281426600474 0.08413149580555963 35.96951365309363 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ -83210186007.08426 229441433496.7248 218335993490.4001 -10158.26136963147 -361289.5621108564 347347.0931918638 ] [ 229441433496.7248 -83800797259.84415 218362358661.6384 -2134698.220057335 69611.2922475108 149029.4016447087 ] [ 218335993490.4001 218362358661.6384 -93736734312.18907 50812.19471074681 2166669.302943868 -25750.94647017437 ] [ -10158.26136963147 -2134698.220057335 50812.19471074681 -9217950322.175608 80088.61229611772 -167813.4752442823 ] [ -361289.5621108564 69611.2922475108 2166669.302943868 80088.61229611772 -8119990527.786273 -544908.7329210729 ] [ 347347.0931918638 149029.4016447087 -25750.94647017437 -167813.4752442823 -544908.7329210729 -9217497774.902088 ] ] } "elasticity-matrix" { "source-value" [ [ -0.5193571353296598 1.4320608010255442 1.4320608010255442 0.0 0.0 0.0 ] [ 1.4320608010255442 -0.5193571353296598 1.4320608010255442 0.0 0.0 0.0 ] [ 1.4320608010255442 1.4320608010255442 -0.5193571353296598 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -0.057533921057797574 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -0.057533921057797574 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.057533921057797574 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ -519357135.3296598 1432060801.025544 1432060801.025544 0.0 0.0 0.0 ] [ 1432060801.025544 -519357135.3296598 1432060801.025544 0.0 0.0 0.0 ] [ 1432060801.025544 1432060801.025544 -519357135.3296598 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -57533921.05779757 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -57533921.05779757 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -57533921.05779757 ] ] } } { "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_cP144_224_ij2k_l" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 12.7745 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.27745e-09 } "parameter-names" { "source-value" [ "y1" "y2" "x3" "z3" "x4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.85754958 0.83699524 0.47552317 0.25616232 0.31791273 0.90158259 0.73721157 0.094316971 0.56280266 ] } "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_284121434072_002-and-SM_887826436433_000-1711749134-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 119.16959151971415 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 119169591519.7141 } } ]