[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A13B4_oP102_31_17a11b_8a2b" } "stoichiometric-species" { "source-value" [ "Al" "Co" ] } "a" { "source-value" 7.7079 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.707900000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "y5" "z5" "y6" "z6" "y7" "z7" "y8" "z8" "y9" "z9" "y10" "z10" "y11" "z11" "y12" "z12" "y13" "z13" "y14" "z14" "y15" "z15" "y16" "z16" "y17" "z17" "y18" "z18" "y19" "z19" "y20" "z20" "y21" "z21" "y22" "z22" "y23" "z23" "y24" "z24" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" ] } "parameter-values" { "source-value" [ 1.5809235 2.0530624 0.013707831 0.79434122 0.093771718 0.96179663 0.36316431 0.16892197 0.91831621 0.59564777 0.90352578 0.42570816 0.1367156 0.66102668 0.7974634 0.14486084 0.81757048 0.85010862 0.26912541 0.42627282 0.70558021 0.68448543 0.59887778 0.40219472 0.48352006 0.033326957 0.58480148 0.2324602 0.68130144 0.97830134 0.13527597 0.218293 0.36471468 0.60846851 0.40371931 0.86595919 0.42012804 0.31930256 0.72705098 0.52155446 0.88320486 0.99931857 0.082501366 0.51047643 0.20244499 0.82911139 0.77495739 0.30674241 0.61808964 0.82803459 0.29533408 0.99865183 0.18393653 0.50758465 0.73203648 0.22235012 0.21907105 0.084891202 0.1738597 0.94053211 0.26387641 0.2549085 0.24870255 0.91404628 0.18343934 0.99505929 0.09486863 0.22996753 0.21211848 0.54017812 0.1726572 0.56012163 0.56366928 0.22259013 0.28171898 0.74421243 0.25001079 0.44435208 0.41307955 0.22251853 0.28405253 0.29275109 0.24487789 0.061978662 0.41201568 0.17787408 0.87689813 0.71721349 0.17748906 0.62127773 0.11062824 ] } "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_373023624848_002-and-MO_876687166519_002-1710527935-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 144.85826066539505 86.88855407319008 69.08941623088901 145.8922603851359 79.78623385772944 124.46160127391855 39.668654991905996 33.026646230650606 29.399123561446995 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.006121291798012049 0.012721227414510086 0.010306396868773578 0.007772293523900952 0.021234566945215486 0.009215492128450464 0.00026702200911106786 0.0024576077322937167 0.0042719632965967725 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 144858260665.3951 86888554073.19008 69089416230.889 145892260385.1359 79786233857.72945 124461601273.9185 39668654991.906 33026646230.6506 29399123561.44699 ] } "elasticity-matrix-raw" { "source-value" [ [ 144.85826066539505 86.88855407319008 69.08941623088901 3.945231192645746e-05 -8.504883942190388e-06 5.042400855289415e-05 ] [ 86.88855407319008 145.8922603851359 79.78623385772944 -0.0001004463511832356 5.2327426691380697e-05 7.030982173209343e-05 ] [ 69.08941623088901 79.78623385772944 124.46160127391855 2.7421193137163598e-05 -7.547410164419475e-05 0.00020229724945789961 ] [ 3.945231192645746e-05 -0.0001004463511832356 2.7421193137163598e-05 39.668654991905996 -4.560239896219403e-12 9.60629192212332e-07 ] [ -8.504883942190388e-06 5.2327426691380697e-05 -7.547410164419475e-05 -4.560239896219403e-12 33.026646230650606 5.626752106529562e-05 ] [ 5.042400855289415e-05 7.030982173209343e-05 0.00020229724945789961 9.60629192212332e-07 5.626752106529562e-05 29.399123561446995 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.006121291798012049 0.012721227414510086 0.010306396868773578 0.0007157888274399345 0.0006625721675321645 0.000532295653270649 ] [ 0.012721227414510086 0.007772293523900952 0.021234566945215486 0.0006523054906087705 0.0004019337095398542 0.00032156572950820276 ] [ 0.010306396868773578 0.021234566945215486 0.009215492128450464 0.0001572606128177937 0.0007015316128155555 0.0001318718716913645 ] [ 0.0007157888274399345 0.0006523054906087705 0.0001572606128177937 0.00026702200911106786 2.7139704947680245e-11 3.499584879493635e-05 ] [ 0.0006625721675321645 0.0004019337095398542 0.0007015316128155555 2.7139704947680245e-11 0.0024576077322937167 4.230836225906491e-05 ] [ 0.000532295653270649 0.00032156572950820276 0.0001318718716913645 3.499584879493635e-05 4.230836225906491e-05 0.0042719632965967725 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 144858260665.3951 86888554073.19008 69089416230.889 39452.31192645746 -8504.883942190389 50424.00855289415 ] [ 86888554073.19008 145892260385.1359 79786233857.72945 -100446.3511832356 52327.42669138069 70309.82173209343 ] [ 69089416230.889 79786233857.72945 124461601273.9185 27421.1931371636 -75474.10164419474 202297.2494578996 ] [ 39452.31192645746 -100446.3511832356 27421.1931371636 39668654991.906 -0.004560239896219403 960.6291922123321 ] [ -8504.883942190389 52327.42669138069 -75474.10164419474 -0.004560239896219403 33026646230.6506 56267.52106529562 ] [ 50424.00855289415 70309.82173209343 202297.2494578996 960.6291922123321 56267.52106529562 29399123561.44699 ] ] } "elasticity-matrix" { "source-value" [ [ 0.904134155902639 0.5423157031826168 0.4312222219070406 0.0 0.0 0.0 ] [ 0.5423157031826168 0.9105878745895623 0.4979865067428741 0.0 0.0 0.0 ] [ 0.4312222219070406 0.4979865067428741 0.776828220173206 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.24759227214349575 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.20613611384592367 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.18349489800174093 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 904134155.902639 542315703.1826168 431222221.9070407 0.0 0.0 0.0 ] [ 542315703.1826168 910587874.5895623 497986506.7428741 0.0 0.0 0.0 ] [ 431222221.9070407 497986506.7428741 776828220.173206 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 247592272.1434957 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 206136113.8459237 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 183494898.0017409 ] ] } "distance-to-isotropy" { "source-value" 0.3380509159849051 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A13B4_oP102_31_17a11b_8a2b" } "stoichiometric-species" { "source-value" [ "Al" "Co" ] } "a" { "source-value" 7.7079 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.707900000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" "z1" "y2" "z2" "y3" "z3" "y4" "z4" "y5" "z5" "y6" "z6" "y7" "z7" "y8" "z8" "y9" "z9" "y10" "z10" "y11" "z11" "y12" "z12" "y13" "z13" "y14" "z14" "y15" "z15" "y16" "z16" "y17" "z17" "y18" "z18" "y19" "z19" "y20" "z20" "y21" "z21" "y22" "z22" "y23" "z23" "y24" "z24" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" "x35" "y35" "z35" "x36" "y36" "z36" "x37" "y37" "z37" "x38" "y38" "z38" ] } "parameter-values" { "source-value" [ 1.5809235 2.0530624 0.013707831 0.79434122 0.093771718 0.96179663 0.36316431 0.16892197 0.91831621 0.59564777 0.90352578 0.42570816 0.1367156 0.66102668 0.7974634 0.14486084 0.81757048 0.85010862 0.26912541 0.42627282 0.70558021 0.68448543 0.59887778 0.40219472 0.48352006 0.033326957 0.58480148 0.2324602 0.68130144 0.97830134 0.13527597 0.218293 0.36471468 0.60846851 0.40371931 0.86595919 0.42012804 0.31930256 0.72705098 0.52155446 0.88320486 0.99931857 0.082501366 0.51047643 0.20244499 0.82911139 0.77495739 0.30674241 0.61808964 0.82803459 0.29533408 0.99865183 0.18393653 0.50758465 0.73203648 0.22235012 0.21907105 0.084891202 0.1738597 0.94053211 0.26387641 0.2549085 0.24870255 0.91404628 0.18343934 0.99505929 0.09486863 0.22996753 0.21211848 0.54017812 0.1726572 0.56012163 0.56366928 0.22259013 0.28171898 0.74421243 0.25001079 0.44435208 0.41307955 0.22251853 0.28405253 0.29275109 0.24487789 0.061978662 0.41201568 0.17787408 0.87689813 0.71721349 0.17748906 0.62127773 0.11062824 ] } "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_373023624848_002-and-MO_876687166519_002-1710527935-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 96.94969113952178 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 96949691139.52177 } } ]