[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A3B2_hP5_164_ad_d" } "stoichiometric-species" { "source-value" [ "Al" "Ni" ] } "a" { "source-value" 4.372593569042582 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.372593569042582e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "z3" ] } "parameter-values" { "source-value" [ 1.280916675923352 0.637720504926838 0.14831622760213747 ] } "short-name" { "source-value" [ "Al$_{3}$Ni$_{2}$ ($D5_{13}$) Structure" ] } "library-prototype-label" { "source-value" "A3B2_hP5_164_ad_d-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_300963531265_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 101.64559202862038 131.51866086294135 59.66588837854378 78.3518730744297 157.4896492779679 40.39880435974685 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.0006562353907417416 0.0009781789571109388 0.0010242633119744535 0.0014640760181557223 8.0069083559709e-05 0.00015253765347346813 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 101645592028.6204 131518660862.9413 59665888378.54378 78351873074.4297 157489649277.9679 40398804359.74685 ] } "elasticity-matrix-raw" { "source-value" [ [ 101.64504207441915 131.51882810944463 59.66580636817351 78.36870795230682 -1.7450059429809094e-05 -3.2386086719824746e-05 ] [ 131.51882810944463 101.64580748981498 59.665970388914026 -78.36865174724217 -4.12894351647645e-06 4.9511750410602446e-05 ] [ 59.66580636817351 59.665970388914026 157.4896492779679 -5.665342570426639e-05 2.8053290665533533e-05 -0.00015277742022069826 ] [ 78.36870795230682 -78.36865174724217 -5.665342570426639e-05 40.39880714206315 2.0104129735147602e-05 -4.1077568284332854e-05 ] [ -1.7450059429809094e-05 -4.12894351647645e-06 2.8053290665533533e-05 2.0104129735147602e-05 40.39880157743055 78.3350662990849 ] [ -3.2386086719824746e-05 4.9511750410602446e-05 -0.00015277742022069826 -4.1077568284332854e-05 78.3350662990849 -14.936367170657228 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0012027560267956132 0.0012577565431007485 0.0013956754676260116 0.004049252635936611 0.0002565160815534312 0.0006937318665893897 ] [ 0.0012577565431007485 0.0008195550953269615 0.001499517028277578 0.0041460125727057215 0.00024490407530692053 0.00011347080605256055 ] [ 0.0013956754676260116 0.001499517028277578 8.0069083559709e-05 0.0001952997348025914 0.00023708194295298378 0.00023038088571774258 ] [ 0.004049252635936611 0.0041460125727057215 0.0001952997348025914 0.00019412802493070597 0.00013014420061713012 0.00016076186971206657 ] [ 0.0002565160815534312 0.00024490407530692053 0.00023708194295298378 0.00013014420061713012 0.00023534071650539048 0.00042143511610505055 ] [ 0.0006937318665893897 0.00011347080605256055 0.00023038088571774258 0.00016076186971206657 0.00042143511610505055 0.0003681739755781951 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 101645042074.4192 131518828109.4446 59665806368.17352 78368707952.30682 -17450.05942980909 -32386.08671982475 ] [ 131518828109.4446 101645807489.815 59665970388.91402 -78368651747.24217 -4128.94351647645 49511.75041060244 ] [ 59665806368.17352 59665970388.91402 157489649277.9679 -56653.42570426639 28053.29066553353 -152777.4202206983 ] [ 78368707952.30682 -78368651747.24217 -56653.42570426639 40398807142.06315 20104.1297351476 -41077.56828433285 ] [ -17450.05942980909 -4128.94351647645 28053.29066553353 20104.1297351476 40398801577.43055 78335066299.0849 ] [ -32386.08671982475 49511.75041060244 -152777.4202206983 -41077.56828433285 78335066299.0849 -14936367170.65723 ] ] } "elasticity-matrix" { "source-value" [ [ 101.64559202862038 131.51866086294135 59.66588837854378 78.3518730744297 0.0 -1.4106083256251616e-15 ] [ 131.51866086294135 101.64559202862033 59.66588837854376 -78.35187307442969 -2.8989798080260736e-15 -1.4106229208073217e-15 ] [ 59.66588837854378 59.66588837854376 157.4896492779679 0.0 0.0 -1.1040392002128753e-15 ] [ 78.3518730744297 -78.35187307442969 0.0 40.39880435974685 -7.47527994642108e-16 -2.8996023036592974e-15 ] [ 0.0 -2.8989798080260736e-15 0.0 -7.47527994642108e-16 40.39880435974685 78.3518730744297 ] [ -1.4106083256251616e-15 -1.4106229208073217e-15 -1.1040392002128753e-15 -2.8996023036592974e-15 78.3518730744297 -14.936534417160507 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.0006562353907417416 0.0009781789571109388 0.0010242633119744535 0.0014640760181557223 0.0 1.669159292443952e-20 ] [ 0.0009781789571109388 0.0006562353907417413 0.0010242633119744533 0.0014640760181557219 1.559623230951344e-20 2.0226178623907553e-20 ] [ 0.0010242633119744535 0.0010242633119744533 8.0069083559709e-05 0.0 0.0 2.582518398438134e-20 ] [ 0.0014640760181557223 0.0014640760181557219 0.0 0.00015253765347346813 4.354678034934435e-21 7.533093541596339e-20 ] [ 0.0 1.559623230951344e-20 0.0 4.354678034934435e-21 0.00015253765347346813 0.0014640760181557223 ] [ 1.669159292443952e-20 2.0226178623907553e-20 2.582518398438134e-20 7.533093541596339e-20 0.0014640760181557223 0.0004072570579845999 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 101645592028.6204 131518660862.9413 59665888378.54378 78351873074.4297 0.0 -1.410608325625162e-06 ] [ 131518660862.9413 101645592028.6203 59665888378.54376 -78351873074.42969 -2.898979808026074e-06 -1.410622920807322e-06 ] [ 59665888378.54378 59665888378.54376 157489649277.9679 0.0 0.0 -1.104039200212875e-06 ] [ 78351873074.4297 -78351873074.42969 0.0 40398804359.74685 -7.47527994642108e-07 -2.899602303659298e-06 ] [ 0.0 -2.898979808026074e-06 0.0 -7.47527994642108e-07 40398804359.74685 78351873074.4297 ] [ -1.410608325625162e-06 -1.410622920807322e-06 -1.104039200212875e-06 -2.899602303659298e-06 78351873074.4297 -14936534417.16051 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A3B2_hP5_164_ad_d" } "stoichiometric-species" { "source-value" [ "Al" "Ni" ] } "a" { "source-value" 4.372593569042582 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.372593569042582e-10 } "parameter-names" { "source-value" [ "c/a" "z2" "z3" ] } "parameter-values" { "source-value" [ 1.280916675923352 0.637720504926838 0.14831622760213747 ] } "short-name" { "source-value" [ "Al$_{3}$Ni$_{2}$ ($D5_{13}$) Structure" ] } "library-prototype-label" { "source-value" "A3B2_hP5_164_ad_d-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_300963531265_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 95.64727975238115 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 95647279752.38115 } } ]