[ { "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_cP12_205_c_a" } "stoichiometric-species" { "source-value" [ "N" "O" ] } "a" { "source-value" 6.3137 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.3137e-10 } "parameter-names" { "source-value" [ "x2" ] } "parameter-values" { "source-value" [ 0.12811016 ] } "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_295695924535_002-and-SM_327381922729_001-1711748981-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 3.7554694179985524 3.1348067691141073 3.3437685465019604 ] "source-unit" "GPa" "source-expand-uncert-value" [ 7.560244285168303 4.759076150814599 3.8740825037133284 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 3755469417.998552 3134806769.114107 3343768546.50196 ] } "elasticity-matrix-raw" { "source-value" [ [ 3.7554694179985524 3.1348067691141073 3.159730715510615 0.029567335881755117 -0.06287629189393863 -0.010969510256940826 ] [ 3.1348067691141073 3.7524645657974904 3.0198530597481805 0.02110920842043838 0.018985747436706384 0.0821324683732952 ] [ 3.159730715510615 3.0198530597481805 3.757326244368666 -0.07386013539007935 -0.004119620787356849 0.09988242661931068 ] [ 0.029567335881755117 0.02110920842043838 -0.07386013539007935 3.3437685465019604 0.05005876904419995 -0.14026060831126422 ] [ -0.06287629189393863 0.018985747436706384 -0.004119620787356849 0.05005876904419995 3.143114737524525 -0.14177639982116755 ] [ -0.010969510256940826 0.0821324683732952 0.09988242661931068 -0.14026060831126422 -0.14177639982116755 3.814571750756984 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 7.560244285168303 4.759076150814599 6.4381147961440774 0.39685339692719995 0.35993493469484006 0.3041857504156866 ] [ 4.759076150814599 6.000427090373759 5.635166299932422 0.13626165566656395 0.3909820023659746 0.3884632856661734 ] [ 6.4381147961440774 5.635166299932422 6.25006442031612 0.31288338471477395 0.08744526717114037 0.1747293905819407 ] [ 0.39685339692719995 0.13626165566656395 0.31288338471477395 3.8740825037133284 0.5133038782763524 0.24933329842881116 ] [ 0.35993493469484006 0.3909820023659746 0.08744526717114037 0.5133038782763524 2.4947330784712425 0.29972447800557683 ] [ 0.3041857504156866 0.3884632856661734 0.1747293905819407 0.24933329842881116 0.29972447800557683 1.6600310932471738 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 3755469417.998552 3134806769.114107 3159730715.510615 29567335.88175512 -62876291.89393863 -10969510.25694083 ] [ 3134806769.114107 3752464565.797491 3019853059.74818 21109208.42043838 18985747.43670638 82132468.3732952 ] [ 3159730715.510615 3019853059.74818 3757326244.368666 -73860135.39007935 -4119620.787356849 99882426.61931068 ] [ 29567335.88175512 21109208.42043838 -73860135.39007935 3343768546.50196 50058769.04419995 -140260608.3112642 ] [ -62876291.89393863 18985747.43670638 -4119620.787356849 50058769.04419995 3143114737.524525 -141776399.8211676 ] [ -10969510.25694083 82132468.3732952 99882426.61931068 -140260608.3112642 -141776399.8211676 3814571750.756984 ] ] } "elasticity-matrix" { "source-value" [ [ 0.023439796644413452 0.01956592505730631 0.01956592505730631 0.0 0.0 0.0 ] [ 0.01956592505730631 0.023439796644413452 0.01956592505730631 0.0 0.0 0.0 ] [ 0.01956592505730631 0.01956592505730631 0.023439796644413452 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.020870161897833382 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.020870161897833382 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.020870161897833382 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 23439796.64441345 19565925.05730631 19565925.05730631 0.0 0.0 0.0 ] [ 19565925.05730631 23439796.64441345 19565925.05730631 0.0 0.0 0.0 ] [ 19565925.05730631 19565925.05730631 23439796.64441345 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 20870161.89783338 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 20870161.89783338 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 20870161.89783338 ] ] } "distance-to-isotropy" { "source-value" 2.6048064112327363 } } { "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_cP12_205_c_a" } "stoichiometric-species" { "source-value" [ "N" "O" ] } "a" { "source-value" 6.3137 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.3137e-10 } "parameter-names" { "source-value" [ "x2" ] } "parameter-values" { "source-value" [ 0.12811016 ] } "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_295695924535_002-and-SM_327381922729_001-1711748981-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 3.3183012393889264 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 3318301239.388927 } } ]