[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP3_191_c_b" } "stoichiometric-species" { "source-value" [ "B" "Hf" ] } "a" { "source-value" 3.3037 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3037e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.0237007 ] } "library-prototype-label" { "source-value" "AB2_hP3_191_a_d-001" } "short-name" { "source-value" [ "Hexagonal omega" ] } "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_232805042838_002-and-MO_959249795837_003-1711749910-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 4061.864028770063 2789.822877165061 2122.367257703585 5331.240829282778 2122.361614906467 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0013425430573440157 0.005891676031343698 0.0040641969770468 0.0018256615611533732 0.0015747602597937205 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 4061864028770.063 2789822877165.061 2122367257703.585 5331240829282.777 2122361614906.467 ] } "elasticity-matrix-raw" { "source-value" [ [ 4061.864028770063 2789.822877165061 2122.367257703585 -0.0002520422000254789 -0.0038024269633250398 1.3315403490704905e-05 ] [ 2789.822877165061 4061.8634896610515 2122.3670638016265 -0.0006030822746327688 -0.00011990131137458383 -4.560460010319292e-05 ] [ 2122.367257703585 2122.3670638016265 5331.240829282778 0.00015890562614615338 -0.0003134386463752973 -0.0023538061199446358 ] [ -0.0002520422000254789 -0.0006030822746327688 0.00015890562614615338 2122.361614906467 -3.4418250795830455e-05 -4.471852637367814e-05 ] [ -0.0038024269633250398 -0.00011990131137458383 -0.0003134386463752973 -3.4418250795830455e-05 2122.361986748035 0.000989657273296702 ] [ 1.3315403490704905e-05 -4.560460010319292e-05 -0.0023538061199446358 -4.471852637367814e-05 0.000989657273296702 636.0202735676071 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0013425430573440157 0.005891676031343698 0.0040641969770468 0.0019697077109320353 0.004075275521320616 0.0008763197615953742 ] [ 0.005891676031343698 0.0039512017708272385 0.006086850612975344 0.001453568656024892 0.010217964049683885 0.0014303431211451273 ] [ 0.0040641969770468 0.006086850612975344 0.0018256615611533732 0.0006593673440514321 0.0012562221673985674 0.0028592821236674113 ] [ 0.0019697077109320353 0.001453568656024892 0.0006593673440514321 0.0015747602597937205 0.0003104477752275422 4.383952991002976e-05 ] [ 0.004075275521320616 0.010217964049683885 0.0012562221673985674 0.0003104477752275422 0.0019280725344428787 0.0011299908077200453 ] [ 0.0008763197615953742 0.0014303431211451273 0.0028592821236674113 4.383952991002976e-05 0.0011299908077200453 0.002315229123379026 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 4061864028770.063 2789822877165.061 2122367257703.585 -252042.2000254789 -3802426.96332504 13315.4034907049 ] [ 2789822877165.061 4061863489661.052 2122367063801.626 -603082.2746327688 -119901.3113745838 -45604.60010319292 ] [ 2122367257703.585 2122367063801.626 5331240829282.777 158905.6261461534 -313438.6463752973 -2353806.119944636 ] [ -252042.2000254789 -603082.2746327688 158905.6261461534 2122361614906.467 -34418.25079583046 -44718.52637367814 ] [ -3802426.96332504 -119901.3113745838 -313438.6463752973 -34418.25079583046 2122361986748.035 989657.2732967021 ] [ 13315.4034907049 -45604.60010319292 -2353806.119944636 -44718.52637367814 989657.2732967021 636020273567.607 ] ] } "elasticity-matrix" { "source-value" [ [ 25.352161403665285 17.412704947423617 13.24677460743275 0.0 0.0 0.0 ] [ 17.412704947423617 25.352161403665285 13.24677460743275 0.0 0.0 0.0 ] [ 13.24677460743275 13.24677460743275 33.27498828824989 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 13.246739387863043 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 13.246739387863043 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 3.969728228120834 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 25352161403.66528 17412704947.42362 13246774607.43275 0.0 0.0 0.0 ] [ 17412704947.42362 25352161403.66528 13246774607.43275 0.0 0.0 0.0 ] [ 13246774607.43275 13246774607.43275 33274988288.24989 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 13246739387.86304 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 13246739387.86304 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 3969728228.120834 ] ] } "distance-to-isotropy" { "source-value" 1.2288004623159696 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP3_191_c_b" } "stoichiometric-species" { "source-value" [ "B" "Hf" ] } "a" { "source-value" 3.3037 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.3037e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 1.0237007 ] } "library-prototype-label" { "source-value" "AB2_hP3_191_a_d-001" } "short-name" { "source-value" [ "Hexagonal omega" ] } "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_232805042838_002-and-MO_959249795837_003-1711749910-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 3049.3099910889564 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 3049309991088.957 } } ]