[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Fe" "Nb" ] } "a" { "source-value" 7.5707 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.570700000000001e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_907402314345_002-and-MO_072689718616_002-1711748491-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 164.50348273435085 107.86831655690405 57.526434446620065 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0004227241158280701 0.000471583746808726 0.00013513930799224848 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 164503482734.3509 107868316556.9041 57526434446.62006 ] } "elasticity-matrix-raw" { "source-value" [ [ 164.50348273435085 107.86831655690405 107.8683272069066 8.461988780457748e-05 1.2292173454879724e-05 -6.423368978633088e-06 ] [ 107.86831655690405 164.50337252816055 107.86833028054203 2.5881403820412773e-05 1.6825690441830583e-05 -2.4848930715569487e-05 ] [ 107.8683272069066 107.86833028054203 164.50344378725882 5.681837284329262e-05 0.0006011131227065435 -7.506429714342058e-05 ] [ 8.461988780457748e-05 2.5881403820412773e-05 5.681837284329262e-05 57.526434446620065 1.0803316890960917e-05 -4.080531705809575e-06 ] [ 1.2292173454879724e-05 1.6825690441830583e-05 0.0006011131227065435 1.0803316890960917e-05 57.526372069334194 -9.489879730507299e-06 ] [ -6.423368978633088e-06 -2.4848930715569487e-05 -7.506429714342058e-05 -4.080531705809575e-06 -9.489879730507299e-06 57.5265050969439 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0004227241158280701 0.000471583746808726 0.0006543794638381279 0.0002494433417273958 1.4811809068166551e-05 2.3174393522314292e-05 ] [ 0.000471583746808726 0.000624461267231605 0.0006428654369469999 0.0001192976097345564 8.760846245057488e-05 0.0002839119648629122 ] [ 0.0006543794638381279 0.0006428654369469999 0.00045114184702780126 6.790897547784026e-05 0.0006197030924645083 0.00012918033587087433 ] [ 0.0002494433417273958 0.0001192976097345564 6.790897547784026e-05 0.00013513930799224848 0.0001300196792005902 3.276945494368993e-05 ] [ 1.4811809068166551e-05 8.760846245057488e-05 0.0006197030924645083 0.0001300196792005902 0.000312564932450442 4.4667099201342586e-05 ] [ 2.3174393522314292e-05 0.0002839119648629122 0.00012918033587087433 3.276945494368993e-05 4.4667099201342586e-05 0.00014292771586833913 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 164503482734.3509 107868316556.9041 107868327206.9066 84619.88780457748 12292.17345487972 -6423.368978633088 ] [ 107868316556.9041 164503372528.1606 107868330280.542 25881.40382041277 16825.69044183058 -24848.93071556949 ] [ 107868327206.9066 107868330280.542 164503443787.2588 56818.37284329262 601113.1227065435 -75064.29714342058 ] [ 84619.88780457748 25881.40382041277 56818.37284329262 57526434446.62006 10803.31689096092 -4080.531705809575 ] [ 12292.17345487972 16825.69044183058 601113.1227065435 10803.31689096092 57526372069.33419 -9489.879730507299 ] [ -6423.368978633088 -24848.93071556949 -75064.29714342058 -4080.531705809575 -9489.879730507299 57526505096.9439 ] ] } "elasticity-matrix" { "source-value" [ [ 1.0267499887260298 0.6732610821835807 0.6732610821835807 0.0 0.0 0.0 ] [ 0.6732610821835807 1.0267499887260298 0.6732610821835807 0.0 0.0 0.0 ] [ 0.6732610821835807 0.6732610821835807 1.0267499887260298 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.35905176557810414 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.35905176557810414 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.35905176557810414 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1026749988.72603 673261082.1835808 673261082.1835808 0.0 0.0 0.0 ] [ 673261082.1835808 1026749988.72603 673261082.1835808 0.0 0.0 0.0 ] [ 673261082.1835808 673261082.1835808 1026749988.72603 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 359051765.5781041 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 359051765.5781041 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 359051765.5781041 ] ] } "distance-to-isotropy" { "source-value" 0.7764106579548032 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Fe" "Nb" ] } "a" { "source-value" 7.5707 "source-unit" "angstrom" "si-unit" "m" "si-value" 7.570700000000001e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_907402314345_002-and-MO_072689718616_002-1711748491-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 126.74669412564188 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 126746694125.6419 } } ]