[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B5C3_mC20_12_i_a2i_ci" } "stoichiometric-species" { "source-value" [ "Cs" "I" "Li" ] } "a" { "source-value" 17.2916 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.72916e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" ] } "parameter-values" { "source-value" [ 0.2581369 1.0795589 158.004 0.076259402 0.75869527 0.78830849 0.67759645 0.38623003 0.8375081 0.612376 0.64864661 ] } "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_308812745498_001-and-MO_959249795837_003-1711124608-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c15" "c22" "c23" "c25" "c33" "c35" "c44" "c46" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 491.4492838997971 109.57312213280268 172.31567900404374 34.15188024364366 492.39467178987866 256.3937449096612 -5.762150332189264 481.1869508705167 50.57608973622601 -57.33879700226501 -19.1471480109417 69.76480350567752 10.39781620526856 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0077489144442417736 0.0027685009683288755 0.04079273959611878 0.007080712405569903 0.00965437202705288 0.021633450790958436 0.002999180604078069 0.00608932835627152 0.0078949299212301 0.0016461808833958954 0.004158230480336616 0.0008718596513000205 0.0019946258543072515 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 491449283899.7971 109573122132.8027 172315679004.0437 34151880243.64366 492394671789.8787 256393744909.6612 -5762150332.189263 481186950870.5167 50576089736.22601 -57338797002.26501 -19147148010.9417 69764803505.67752 10397816205.26856 ] } "elasticity-matrix-raw" { "source-value" [ [ 491.4492838997971 109.57312213280268 172.31567900404374 1.855152223610288e-05 34.15188024364366 1.6341196342116371e-06 ] [ 109.57312213280268 492.39467178987866 256.3937449096612 8.535465555271776e-05 -5.762150332189264 -2.4063313840685268e-05 ] [ 172.31567900404374 256.3937449096612 481.1869508705167 3.211751499655739e-05 50.57608973622601 2.8541289839728654e-05 ] [ 1.855152223610288e-05 8.535465555271776e-05 3.211751499655739e-05 -57.33879700226501 -1.655150749331092e-05 -19.1471480109417 ] [ 34.15188024364366 -5.762150332189264 50.57608973622601 -1.655150749331092e-05 69.76480350567752 4.121484325077565e-06 ] [ 1.6341196342116371e-06 -2.4063313840685268e-05 2.8541289839728654e-05 -19.1471480109417 4.121484325077565e-06 10.39781620526856 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0077489144442417736 0.0027685009683288755 0.04079273959611878 0.0008122118421248367 0.007080712405569903 0.0013055878776684646 ] [ 0.0027685009683288755 0.00965437202705288 0.021633450790958436 0.0013604008084045693 0.002999180604078069 0.0012709275886485115 ] [ 0.04079273959611878 0.021633450790958436 0.00608932835627152 0.00047108154188447586 0.0078949299212301 0.0007805879495880928 ] [ 0.0008122118421248367 0.0013604008084045693 0.00047108154188447586 0.0016461808833958954 0.0005903584690891975 0.004158230480336616 ] [ 0.007080712405569903 0.002999180604078069 0.0078949299212301 0.0005903584690891975 0.0008718596513000205 0.0012306750917828605 ] [ 0.0013055878776684646 0.0012709275886485115 0.0007805879495880928 0.004158230480336616 0.0012306750917828605 0.0019946258543072515 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 491449283899.7971 109573122132.8027 172315679004.0437 18551.52223610288 34151880243.64366 1634.119634211637 ] [ 109573122132.8027 492394671789.8787 256393744909.6612 85354.65555271777 -5762150332.189263 -24063.31384068527 ] [ 172315679004.0437 256393744909.6612 481186950870.5167 32117.51499655739 50576089736.22601 28541.28983972866 ] [ 18551.52223610288 85354.65555271777 32117.51499655739 -57338797002.26501 -16551.50749331092 -19147148010.9417 ] [ 34151880243.64366 -5762150332.189263 50576089736.22601 -16551.50749331092 69764803505.67752 4121.484325077566 ] [ 1634.119634211637 -24063.31384068527 28541.28983972866 -19147148010.9417 4121.484325077566 10397816205.26856 ] ] } "elasticity-matrix" { "source-value" [ [ 3.0673851903693756 0.6839016417434087 1.075509883036509 0.0 0.21315927220677403 0.0 ] [ 0.6839016417434087 3.0732858375128194 1.6002838986730348 0.0 -0.03596451388307054 0.0 ] [ 1.075509883036509 1.6002838986730348 3.003332745114269 0.0 0.3156711256401452 0.0 ] [ 0.0 0.0 0.0 -0.35788062475680466 0.0 -0.11950709904493008 ] [ 0.21315927220677403 -0.03596451388307054 0.3156711256401452 0.0 0.4354376577461385 0.0 ] [ 0.0 0.0 0.0 -0.11950709904493008 0.0 0.06489806473444054 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 3067385190.369376 683901641.7434087 1075509883.036509 0.0 213159272.206774 0.0 ] [ 683901641.7434087 3073285837.512819 1600283898.673035 0.0 -35964513.88307054 0.0 ] [ 1075509883.036509 1600283898.673035 3003332745.114269 0.0 315671125.6401452 0.0 ] [ 0.0 0.0 0.0 -357880624.7568046 0.0 -119507099.0449301 ] [ 213159272.206774 -35964513.88307054 315671125.6401452 0.0 435437657.7461385 0.0 ] [ 0.0 0.0 0.0 -119507099.0449301 0.0 64898064.73444054 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B5C3_mC20_12_i_a2i_ci" } "stoichiometric-species" { "source-value" [ "Cs" "I" "Li" ] } "a" { "source-value" 17.2916 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.72916e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" ] } "parameter-values" { "source-value" [ 0.2581369 1.0795589 158.004 0.076259402 0.75869527 0.78830849 0.67759645 0.38623003 0.8375081 0.612376 0.64864661 ] } "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_308812745498_001-and-MO_959249795837_003-1711124608-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 269.5145479714932 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 269514547971.4932 } } ]