[ { "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" [ "Mg" "Nd" ] } "a" { "source-value" 8.5674 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.5674e-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_454434666644_002-and-MO_959249795837_003-1711748549-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 110.92293694148155 103.17135843181605 -2.346460211046962 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0002436410337730828 0.0006468044278594017 0.00022904630691555013 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 110922936941.4816 103171358431.816 -2346460211.046962 ] } "elasticity-matrix-raw" { "source-value" [ [ 110.92293694148155 103.17135843181605 103.17136017109523 5.433142036069528e-06 -0.0001443414268344085 -1.6788660152991362e-06 ] [ 103.17135843181605 110.92293490907849 103.17134265577124 4.9285287881507695e-06 -2.1489596292830162e-07 -0.00020730388685642967 ] [ 103.17136017109523 103.17134265577124 110.92293844397382 -0.0002797304676399019 -0.00013555686865040437 2.470729888050992e-06 ] [ 5.433142036069528e-06 4.9285287881507695e-06 -0.0002797304676399019 -2.346460211046962 -3.678897354728093e-06 -2.953927019648531e-07 ] [ -0.0001443414268344085 -2.1489596292830162e-07 -0.00013555686865040437 -3.678897354728093e-06 -2.3464397741663015 6.050218015518227e-07 ] [ -1.6788660152991362e-06 -0.00020730388685642967 2.470729888050992e-06 -2.953927019648531e-07 6.050218015518227e-07 -2.3464121966453892 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0002436410337730828 0.0006468044278594017 0.0006670394733020121 0.0003476214313837917 0.00013853785420973048 0.00041054073689672965 ] [ 0.0006468044278594017 0.00024129527316663508 0.0006906336065020085 0.00047992909994331554 0.0002365928162374469 0.0005593167883435211 ] [ 0.0006670394733020121 0.0006906336065020085 0.00023191410474974447 0.0002698718070322709 0.00047781359803339825 0.004509774794247574 ] [ 0.0003476214313837917 0.00047992909994331554 0.0002698718070322709 0.00022904630691555013 4.2930250403155903e-05 0.00012033178885195812 ] [ 0.00013853785420973048 0.0002365928162374469 0.00047781359803339825 4.2930250403155903e-05 0.00011752956812836361 2.328266108984e-05 ] [ 0.00041054073689672965 0.0005593167883435211 0.004509774794247574 0.00012033178885195812 2.328266108984e-05 0.00014004257808131047 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 110922936941.4816 103171358431.816 103171360171.0952 5433.142036069528 -144341.4268344085 -1678.866015299136 ] [ 103171358431.816 110922934909.0785 103171342655.7712 4928.528788150769 -214.8959629283016 -207303.8868564297 ] [ 103171360171.0952 103171342655.7712 110922938443.9738 -279730.4676399019 -135556.8686504044 2470.729888050992 ] [ 5433.142036069528 4928.528788150769 -279730.4676399019 -2346460211.046962 -3678.897354728093 -295.3927019648531 ] [ -144341.4268344085 -214.8959629283016 -135556.8686504044 -3678.897354728093 -2346439774.166301 605.0218015518227 ] [ -1678.866015299136 -207303.8868564297 2470.729888050992 -295.3927019648531 605.0218015518227 -2346412196.645389 ] ] } "elasticity-matrix" { "source-value" [ [ 0.6923265231900303 0.6439449751819525 0.6439449751819525 0.0 0.0 0.0 ] [ 0.6439449751819525 0.6923265231900303 0.6439449751819525 0.0 0.0 0.0 ] [ 0.6439449751819525 0.6439449751819525 0.6923265231900303 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -0.014645452820771569 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -0.014645452820771569 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -0.014645452820771569 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 692326523.1900303 643944975.1819525 643944975.1819525 0.0 0.0 0.0 ] [ 643944975.1819525 692326523.1900303 643944975.1819525 0.0 0.0 0.0 ] [ 643944975.1819525 643944975.1819525 692326523.1900303 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -14645452.82077157 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -14645452.82077157 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -14645452.82077157 ] ] } } { "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" [ "Mg" "Nd" ] } "a" { "source-value" 8.5674 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.5674e-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_454434666644_002-and-MO_959249795837_003-1711748549-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 105.75521476604547 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 105755214766.0455 } } ]