[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A13B2_hR15_166_a2h_c" } "stoichiometric-species" { "source-value" [ "B" "N" ] } "a" { "source-value" 4.7438243 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.7438243e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "z3" "x4" "z4" ] } "parameter-values" { "source-value" [ 2.6025374 0.88220222 0.67540394 0.19871755 0.49513569 0.27352424 ] } "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_015904843039_002-and-MO_105008013807_000-1710527906-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 351.08432191139315 -114.78693615187719 57.77237000265675 -25.811198889038188 223.4251614516196 26.19603957796437 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.004221392484687648 0.00011123684766755575 7.999861995167743e-05 0.0005467697837436358 0.0001800488248658572 1.5790813728857147e-05 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 351084321911.3931 -114786936151.8772 57772370002.65675 -25811198889.03819 223425161451.6196 26196039577.96437 ] } "elasticity-matrix-raw" { "source-value" [ [ 351.08432191139315 -114.78693615187719 57.77237000265675 -25.811198889038188 6.960152552621029e-06 -6.115478780888294e-06 ] [ -114.78693615187719 351.0827269040323 57.77208688219432 25.811082083578356 1.0444521588860717e-05 -6.836293410510649e-05 ] [ 57.77237000265675 57.77208688219432 223.4251614516196 -3.2617782364669427e-06 -5.93377165778888e-05 6.40517284764181e-05 ] [ -25.811198889038188 25.811082083578356 -3.2617782364669427e-06 26.19603957796437 -0.0003380722809572182 4.5505924637684465e-06 ] [ 6.960152552621029e-06 1.0444521588860717e-05 -5.93377165778888e-05 -0.0003380722809572182 26.19602670062158 -25.811170549641044 ] [ -6.115478780888294e-06 -6.836293410510649e-05 6.40517284764181e-05 4.5505924637684465e-06 -25.811170549641044 232.9347985801862 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.004221392484687648 0.00011123684766755575 7.999861995167743e-05 0.0005467697837436358 0.0011491012012752582 1.9011582380612507e-05 ] [ 0.00011123684766755575 0.0002488204285155935 0.00016551651877553598 0.00012619264940569875 0.00016485613086431516 0.0002423312562118157 ] [ 7.999861995167743e-05 0.00016551651877553598 0.0001800488248658572 0.0002227297588343203 0.00010853866186754184 0.00014151467872989046 ] [ 0.0005467697837436358 0.00012619264940569875 0.0002227297588343203 1.5790813728857147e-05 0.0009520943422503893 8.431632788093646e-05 ] [ 0.0011491012012752582 0.00016485613086431516 0.00010853866186754184 0.0009520943422503893 3.7380473197205796e-05 3.7682337860357315e-05 ] [ 1.9011582380612507e-05 0.0002423312562118157 0.00014151467872989046 8.431632788093646e-05 3.7682337860357315e-05 0.0007166305598185292 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 351084321911.3931 -114786936151.8772 57772370002.65675 -25811198889.03819 6960.152552621029 -6115.478780888294 ] [ -114786936151.8772 351082726904.0323 57772086882.19432 25811082083.57835 10444.52158886072 -68362.93410510648 ] [ 57772370002.65675 57772086882.19432 223425161451.6196 -3261.778236466943 -59337.7165778888 64051.7284764181 ] [ -25811198889.03819 25811082083.57835 -3261.778236466943 26196039577.96437 -338072.2809572182 4550.592463768447 ] [ 6960.152552621029 10444.52158886072 -59337.7165778888 -338072.2809572182 26196026700.62158 -25811170549.64104 ] [ -6115.478780888294 -68362.93410510648 64051.7284764181 4550.592463768447 -25811170549.64104 232934798580.1862 ] ] } "elasticity-matrix" { "source-value" [ [ 2.191295999164496 -0.7164437095241203 0.36058677459548627 -0.16110083341591966 0.0 0.0 ] [ -0.7164437095241203 2.191295999164496 0.36058677459548627 0.16110083341591966 0.0 0.0 ] [ 0.36058677459548627 0.36058677459548627 1.394510184152224 0.0 0.0 0.0 ] [ -0.16110083341591966 0.16110083341591966 0.0 0.16350282008786363 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.16350282008786363 -0.16110083341591966 ] [ 0.0 0.0 0.0 0.0 -0.16110083341591966 1.453869854344308 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2191295999.164496 -716443709.5241203 360586774.5954863 -161100833.4159197 0.0 0.0 ] [ -716443709.5241203 2191295999.164496 360586774.5954863 161100833.4159197 0.0 0.0 ] [ 360586774.5954863 360586774.5954863 1394510184.152224 0.0 0.0 0.0 ] [ -161100833.4159197 161100833.4159197 0.0 163502820.0878636 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 163502820.0878636 -161100833.4159197 ] [ 0.0 0.0 0.0 0.0 -161100833.4159197 1453869854.344308 ] ] } "distance-to-isotropy" { "source-value" 2.33185497379327 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A13B2_hR15_166_a2h_c" } "stoichiometric-species" { "source-value" [ "B" "N" ] } "a" { "source-value" 4.7438243 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.7438243e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "z3" "x4" "z4" ] } "parameter-values" { "source-value" [ 2.6025374 0.88220222 0.67540394 0.19871755 0.49513569 0.27352424 ] } "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_015904843039_002-and-MO_105008013807_000-1710527906-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 102.02085327379015 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 102020853273.7901 } } ]