[ { "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" "Ni" ] } "a" { "source-value" 6.5746 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.5746e-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_100043649315_002-and-MO_922363340570_000-1711748523-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 414.82471976849115 245.91842372010095 140.20179250514528 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0034080915983090167 0.014388948553131201 0.002298741351142618 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 414824719768.4911 245918423720.101 140201792505.1453 ] } "elasticity-matrix-raw" { "source-value" [ [ 414.82471976849115 245.91842372010095 245.91844619742304 5.646090246149508e-05 4.166063521250099e-05 0.0018593357667920786 ] [ 245.91842372010095 414.8247544903938 245.9184382865398 7.97704467532795e-05 4.361803072335962e-05 1.552073169130167e-05 ] [ 245.91844619742304 245.9184382865398 414.8247296038836 4.1038395567523905e-07 1.6116849534767934e-05 -0.0002765655540092388 ] [ 5.646090246149508e-05 7.97704467532795e-05 4.1038395567523905e-07 140.20179250514528 0.0009504358681531963 -6.408192682608841e-05 ] [ 4.166063521250099e-05 4.361803072335962e-05 1.6116849534767934e-05 0.0009504358681531963 140.20183561888652 -0.00013018922356424948 ] [ 0.0018593357667920786 1.552073169130167e-05 -0.0002765655540092388 -6.408192682608841e-05 -0.00013018922356424948 140.20197843169126 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0034080915983090167 0.014388948553131201 0.014403641618577821 5.3920415699469854e-05 0.001125530920266158 0.0032367040375801534 ] [ 0.014388948553131201 0.003386264621794312 0.014251889505709445 0.0016856543279559434 0.00023371742892026659 0.0009882535505946783 ] [ 0.014403641618577821 0.014251889505709445 0.0033859115529250193 0.01401373490994335 0.00035588681446450585 0.0016882442443024903 ] [ 5.3920415699469854e-05 0.0016856543279559434 0.01401373490994335 0.002298741351142618 0.0014316928328210992 0.0005062988609536305 ] [ 0.001125530920266158 0.00023371742892026659 0.00035588681446450585 0.0014316928328210992 0.002126692628453472 0.0002860646471557535 ] [ 0.0032367040375801534 0.0009882535505946783 0.0016882442443024903 0.0005062988609536305 0.0002860646471557535 0.0025238287160397783 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 414824719768.4911 245918423720.101 245918446197.423 56460.90246149508 41660.63521250099 1859335.766792079 ] [ 245918423720.101 414824754490.3938 245918438286.5398 79770.4467532795 43618.03072335962 15520.73169130167 ] [ 245918446197.423 245918438286.5398 414824729603.8836 410.3839556752391 16116.84953476793 -276565.5540092388 ] [ 56460.90246149508 79770.4467532795 410.3839556752391 140201792505.1453 950435.8681531963 -64081.92682608841 ] [ 41660.63521250099 43618.03072335962 16116.84953476793 950435.8681531963 140201835618.8865 -130189.2235642495 ] [ 1859335.766792079 15520.73169130167 -276565.5540092388 -64081.92682608841 -130189.2235642495 140201978431.6913 ] ] } "elasticity-matrix" { "source-value" [ [ 2.5891322740770026 1.5349020858718359 1.5349020858718359 0.0 0.0 0.0 ] [ 1.5349020858718359 2.5891322740770026 1.5349020858718359 0.0 0.0 0.0 ] [ 1.5349020858718359 1.5349020858718359 2.5891322740770026 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.8750707673860552 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.8750707673860552 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.8750707673860552 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2589132274.077003 1534902085.871836 1534902085.871836 0.0 0.0 0.0 ] [ 1534902085.871836 2589132274.077003 1534902085.871836 0.0 0.0 0.0 ] [ 1534902085.871836 1534902085.871836 2589132274.077003 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 875070767.3860551 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 875070767.3860551 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 875070767.3860551 ] ] } "distance-to-isotropy" { "source-value" 0.5552661984442275 } } { "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" "Ni" ] } "a" { "source-value" 6.5746 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.5746e-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_100043649315_002-and-MO_922363340570_000-1711748523-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 302.22053558360733 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 302220535583.6073 } } ]