[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B5_mC28_15_f_e2f" } "stoichiometric-species" { "source-value" [ "C" "Mn" ] } "a" { "source-value" 11.4876 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.14876e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.4186166 0.43808106 83.0144 0.615539 0.11572683 0.7030721 0.90625918 0.084423395 0.87395683 0.5270414 0.23405973 0.47312137 0.64724392 ] } "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_854726940262_002-and-MO_427873955970_002-1711124863-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c15" "c22" "c23" "c25" "c33" "c35" "c44" "c46" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 867.4938316055387 131.47155456456952 -54.252535746609595 -179.85090280885117 626.3493097364592 120.71379247249021 142.49540015045548 807.215702577171 285.508837425297 552.4263189516114 -115.32463582130538 189.51217341211785 363.0534085550229 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.01687447816357549 0.02540683836353686 0.0887028360367505 0.030494148470319463 0.04570476698657787 0.008451330871868232 0.034598469494380814 0.02938579817638294 0.007735203521576353 0.01270374901369401 0.0017310402479875197 0.007579457289321873 0.016698815715939463 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 867493831605.5387 131471554564.5695 -54252535746.6096 -179850902808.8512 626349309736.4592 120713792472.4902 142495400150.4555 807215702577.171 285508837425.297 552426318951.6115 -115324635821.3054 189512173412.1179 363053408555.0229 ] } "elasticity-matrix-raw" { "source-value" [ [ 867.4938316055387 131.47155456456952 -54.252535746609595 -7.759171026260507e-06 -179.85090280885117 -2.679352808874919e-06 ] [ 131.47155456456952 626.3493097364592 120.71379247249021 2.523677269986024e-05 142.49540015045548 0.00012224904303783973 ] [ -54.252535746609595 120.71379247249021 807.215702577171 8.467172023002624e-06 285.508837425297 0.0003303108007913075 ] [ -7.759171026260507e-06 2.523677269986024e-05 8.467172023002624e-06 552.4263189516114 -8.850475649989388e-06 -115.32463582130538 ] [ -179.85090280885117 142.49540015045548 285.508837425297 -8.850475649989388e-06 189.51217341211785 2.2646406586844985e-05 ] [ -2.679352808874919e-06 0.00012224904303783973 0.0003303108007913075 -115.32463582130538 2.2646406586844985e-05 363.0534085550229 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.01687447816357549 0.02540683836353686 0.0887028360367505 0.0001177107236126439 0.030494148470319463 0.0011897405898733061 ] [ 0.02540683836353686 0.04570476698657787 0.008451330871868232 0.0005009976003471082 0.034598469494380814 0.00012838046667143813 ] [ 0.0887028360367505 0.008451330871868232 0.02938579817638294 0.0009434950170223295 0.007735203521576353 0.0003597011958661334 ] [ 0.0001177107236126439 0.0005009976003471082 0.0009434950170223295 0.01270374901369401 0.00021629216759568853 0.0017310402479875197 ] [ 0.030494148470319463 0.034598469494380814 0.007735203521576353 0.00021629216759568853 0.007579457289321873 7.199686333226013e-05 ] [ 0.0011897405898733061 0.00012838046667143813 0.0003597011958661334 0.0017310402479875197 7.199686333226013e-05 0.016698815715939463 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 867493831605.5387 131471554564.5695 -54252535746.6096 -7759.171026260507 -179850902808.8512 -2679.352808874919 ] [ 131471554564.5695 626349309736.4592 120713792472.4902 25236.77269986024 142495400150.4555 122249.0430378397 ] [ -54252535746.6096 120713792472.4902 807215702577.171 8467.172023002624 285508837425.297 330310.8007913075 ] [ -7759.171026260507 25236.77269986024 8467.172023002624 552426318951.6115 -8850.475649989388 -115324635821.3054 ] [ -179850902808.8512 142495400150.4555 285508837425.297 -8850.475649989388 189512173412.1179 22646.40658684499 ] [ -2679.352808874919 122249.0430378397 330310.8007913075 -115324635821.3054 22646.40658684499 363053408555.0229 ] ] } "elasticity-matrix" { "source-value" [ [ 5.414470666613404 0.8205809076088194 -0.33861769696477145 0.0 -1.1225410511797875 0.0 ] [ 0.8205809076088194 3.9093649327107896 0.7534362373370254 0.0 0.8893863404354544 0.0 ] [ -0.33861769696477145 0.7534362373370254 5.038244174191679 0.0 1.7820060143103105 0.0 ] [ 0.0 0.0 0.0 3.4479739111145777 0.0 -0.7197997669178408 ] [ -1.1225410511797875 0.8893863404354544 1.7820060143103105 0.0 1.182841959817704 0.0 ] [ 0.0 0.0 0.0 -0.7197997669178408 0.0 2.2660011626791983 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 5414470666.613404 820580907.6088194 -338617696.9647714 0.0 -1122541051.179788 0.0 ] [ 820580907.6088194 3909364932.71079 753436237.3370254 0.0 889386340.4354544 0.0 ] [ -338617696.9647714 753436237.3370254 5038244174.191679 0.0 1782006014.31031 0.0 ] [ 0.0 0.0 0.0 3447973911.114578 0.0 -719799766.9178407 ] [ -1122541051.179788 889386340.4354544 1782006014.31031 0.0 1182841959.817704 0.0 ] [ 0.0 0.0 0.0 -719799766.9178407 0.0 2266001162.679198 ] ] } "distance-to-isotropy" { "source-value" 2.7363727104621356 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B5_mC28_15_f_e2f" } "stoichiometric-species" { "source-value" [ "C" "Mn" ] } "a" { "source-value" 11.4876 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.14876e-09 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "y1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.4186166 0.43808106 83.0144 0.615539 0.11572683 0.7030721 0.90625918 0.084423395 0.87395683 0.5270414 0.23405973 0.47312137 0.64724392 ] } "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_854726940262_002-and-MO_427873955970_002-1711124863-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 161.2703086175126 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 161270308617.5126 } } ]