[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A12B_cF52_225_h_b" } "stoichiometric-species" { "source-value" [ "B" "Hf" ] } "a" { "source-value" 7.397500000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.397500000000002e-10 } "parameter-names" { "source-value" [ "y2" ] } "parameter-values" { "source-value" [ 0.33118929 ] } "library-prototype-label" { "source-value" "A12B_cF52_225_i_a-001" } "short-name" { "source-value" [ "UB12" ] } "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_696993967517_002-and-MO_328263916986_000-1710527802-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 625.4141278408309 295.87548118380283 72.60826583485998 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.006724634372237432 0.007521313754052861 0.0015296101665517052 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 625414127840.8309 295875481183.8029 72608265834.85999 ] } "elasticity-matrix-raw" { "source-value" [ [ 625.4141278408309 295.87548118380283 295.8751084094478 0.0003333339115071171 8.761539240087212e-05 0.0008590935707588228 ] [ 295.87548118380283 625.4129496040083 295.87623870223666 7.223691575074613e-05 4.608182576670131e-05 0.0006740083236745715 ] [ 295.8751084094478 295.87623870223666 625.4123670724078 0.0003303304008361375 -0.003073203467785861 -0.0007085997822775615 ] [ 0.0003333339115071171 7.223691575074613e-05 0.0003303304008361375 72.60826583485998 -7.969344464528153e-05 0.00012669851507285753 ] [ 8.761539240087212e-05 4.608182576670131e-05 -0.003073203467785861 -7.969344464528153e-05 72.60775715440587 -1.896825994331987e-06 ] [ 0.0008590935707588228 0.0006740083236745715 -0.0007085997822775615 0.00012669851507285753 -1.896825994331987e-06 72.60865687884976 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.006724634372237432 0.007521313754052861 0.003579464151980018 0.00104096541729253 0.0012817664469367933 0.0008089132111341053 ] [ 0.007521313754052861 0.009809604866605535 0.0010101730043773126 0.001428298489611041 0.0019000506076957678 0.0015809491748052583 ] [ 0.003579464151980018 0.0010101730043773126 0.0010117675219459819 0.0008039385197082279 0.003133057701574688 0.003389745149446128 ] [ 0.00104096541729253 0.001428298489611041 0.0008039385197082279 0.0015296101665517052 0.0007662849099803336 0.0004549329433759239 ] [ 0.0012817664469367933 0.0019000506076957678 0.003133057701574688 0.0007662849099803336 0.0007018498221898556 0.0003626104259619568 ] [ 0.0008089132111341053 0.0015809491748052583 0.003389745149446128 0.0004549329433759239 0.0003626104259619568 0.002168084778250385 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 625414127840.8309 295875481183.8029 295875108409.4478 333333.9115071171 87615.39240087212 859093.5707588228 ] [ 295875481183.8029 625412949604.0083 295876238702.2366 72236.91575074612 46081.82576670131 674008.3236745716 ] [ 295875108409.4478 295876238702.2366 625412367072.4078 330330.4008361375 -3073203.467785861 -708599.7822775615 ] [ 333333.9115071171 72236.91575074612 330330.4008361375 72608265834.85999 -79693.44464528153 126698.5150728575 ] [ 87615.39240087212 46081.82576670131 -3073203.467785861 -79693.44464528153 72607757154.40587 -1896.825994331987 ] [ 859093.5707588228 674008.3236745716 -708599.7822775615 126698.5150728575 -1896.825994331987 72608656878.84976 ] ] } "elasticity-matrix" { "source-value" [ [ 3.903527986374865 1.8467095159338056 1.8467095159338056 0.0 0.0 0.0 ] [ 1.8467095159338056 3.903527986374865 1.8467095159338056 0.0 0.0 0.0 ] [ 1.8467095159338056 1.8467095159338056 3.903527986374865 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.4531851538228361 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.4531851538228361 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.4531851538228361 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 3903527986.374865 1846709515.933806 1846709515.933806 0.0 0.0 0.0 ] [ 1846709515.933806 3903527986.374865 1846709515.933806 0.0 0.0 0.0 ] [ 1846709515.933806 1846709515.933806 3903527986.374865 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 453185153.8228361 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 453185153.8228361 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 453185153.8228361 ] ] } "distance-to-isotropy" { "source-value" 0.8976787821148189 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A12B_cF52_225_h_b" } "stoichiometric-species" { "source-value" [ "B" "Hf" ] } "a" { "source-value" 7.397500000000001 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.397500000000002e-10 } "parameter-names" { "source-value" [ "y2" ] } "parameter-values" { "source-value" [ 0.33118929 ] } "library-prototype-label" { "source-value" "A12B_cF52_225_i_a-001" } "short-name" { "source-value" [ "UB12" ] } "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_696993967517_002-and-MO_328263916986_000-1710527802-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 405.72145566338344 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 405721455663.3834 } } ]