[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A10B7_oC68_64_f2g_adef" } "stoichiometric-species" { "source-value" [ "Cu" "Zr" ] } "a" { "source-value" 12.3609 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.23609e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "x2" "y3" "y4" "z4" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.74619162 0.74803615 0.70248363 0.22692566 0.4011883 0.09120961 0.19416872 0.29439391 0.36080526 0.47165469 0.21606611 0.14041521 0.21576582 0.0056775144 ] } "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_425231666742_002-and-MO_987541074959_001-1710527422-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 134.41392467993913 100.70456408835308 95.6830714340522 153.82875918373452 80.89131173025172 157.13605397221733 19.24144714938034 39.68971330312698 40.35551837036568 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.052037770874740284 0.8611140397793956 0.7740992570072946 0.13833375736432296 0.34600989269399873 0.21273357333269047 0.029685493470482688 0.044788992612213 0.038211085305210966 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 134413924679.9391 100704564088.3531 95683071434.0522 153828759183.7345 80891311730.25171 157136053972.2173 19241447149.38034 39689713303.12698 40355518370.36568 ] } "elasticity-matrix-raw" { "source-value" [ [ 134.41392467993913 100.70456408835308 95.6830714340522 5.814264459719039e-05 0.0006782743923078483 -0.0012179420727631979 ] [ 100.70456408835308 153.82875918373452 80.89131173025172 -1.8386089860017014e-05 1.3067249950005364e-05 -0.0007610889369835844 ] [ 95.6830714340522 80.89131173025172 157.13605397221733 0.00010461390375448825 -2.8546605771513037e-05 0.00010730298849660426 ] [ 5.814264459719039e-05 -1.8386089860017014e-05 0.00010461390375448825 19.24144714938034 7.470803261534172e-05 3.389330899079935e-05 ] [ 0.0006782743923078483 1.3067249950005364e-05 -2.8546605771513037e-05 7.470803261534172e-05 39.68971330312698 -0.0001595994377814728 ] [ -0.0012179420727631979 -0.0007610889369835844 0.00010730298849660426 3.389330899079935e-05 -0.0001595994377814728 40.35551837036568 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.052037770874740284 0.8611140397793956 0.7740992570072946 0.0006294068951626599 0.0033804645080889838 0.009196320276597034 ] [ 0.8611140397793956 0.13833375736432296 0.34600989269399873 0.00010885733225435857 0.0002208307100603116 0.0027350595914999894 ] [ 0.7740992570072946 0.34600989269399873 0.21273357333269047 0.0006518127157548262 0.00013411405709845892 0.0005221689656642921 ] [ 0.0006294068951626599 0.00010885733225435857 0.0006518127157548262 0.029685493470482688 0.0011149740769844669 0.0025437358960186413 ] [ 0.0033804645080889838 0.0002208307100603116 0.00013411405709845892 0.0011149740769844669 0.044788992612213 0.0007930939428239239 ] [ 0.009196320276597034 0.0027350595914999894 0.0005221689656642921 0.0025437358960186413 0.0007930939428239239 0.038211085305210966 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 134413924679.9391 100704564088.3531 95683071434.0522 58142.64459719039 678274.3923078483 -1217942.072763198 ] [ 100704564088.3531 153828759183.7345 80891311730.25171 -18386.08986001701 13067.24995000536 -761088.9369835844 ] [ 95683071434.0522 80891311730.25171 157136053972.2173 104613.9037544882 -28546.60577151304 107302.9884966043 ] [ 58142.64459719039 -18386.08986001701 104613.9037544882 19241447149.38034 74708.03261534171 33893.30899079936 ] [ 678274.3923078483 13067.24995000536 -28546.60577151304 74708.03261534171 39689713303.12698 -159599.4377814728 ] [ -1217942.072763198 -761088.9369835844 107302.9884966043 33893.30899079936 -159599.4377814728 40355518370.36568 ] ] } "elasticity-matrix" { "source-value" [ [ 0.838945737535625 0.6285484557755512 0.5972067635481765 0.0 0.0 0.0 ] [ 0.6285484557755512 0.960123604268577 0.5048838603690335 0.0 0.0 0.0 ] [ 0.5972067635481765 0.5048838603690335 0.9807661148728786 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.12009566797805779 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.24772370778515718 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.25187933618838687 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 838945737.535625 628548455.7755512 597206763.5481765 0.0 0.0 0.0 ] [ 628548455.7755512 960123604.268577 504883860.3690335 0.0 0.0 0.0 ] [ 597206763.5481765 504883860.3690335 980766114.8728786 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 120095667.9780578 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 247723707.7851572 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 251879336.1883869 ] ] } "distance-to-isotropy" { "source-value" 0.8014256184045535 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A10B7_oC68_64_f2g_adef" } "stoichiometric-species" { "source-value" [ "Cu" "Zr" ] } "a" { "source-value" 12.3609 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.23609e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "x2" "y3" "y4" "z4" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" ] } "parameter-values" { "source-value" [ 0.74619162 0.74803615 0.70248363 0.22692566 0.4011883 0.09120961 0.19416872 0.29439391 0.36080526 0.47165469 0.21606611 0.14041521 0.21576582 0.0056775144 ] } "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_425231666742_002-and-MO_987541074959_001-1710527422-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 111.07253889623783 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 111072538896.2378 } } ]