[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B3C3_aP16_2_2i_3i_3i" } "stoichiometric-species" { "source-value" [ "Al" "Fe" "Si" ] } "a" { "source-value" 6.2991 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.2991e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 0.85434427 0.81330666 106.3192 78.0874 114.2237 0.22292738 0.40084078 0.15239775 0.031065585 0.33776044 0.5857069 0.46081486 0.15695636 0.88658083 0.15729271 0.72054974 0.96422028 0.28909154 0.09671772 0.36585187 0.59167967 0.51873125 0.28528223 0.33086721 0.75332676 0.52645135 0.079638093 0.029158276 0.78786668 ] } "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_439204724690_001-and-MO_959249795837_003-1711123618-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c15" "c16" "c22" "c23" "c24" "c25" "c26" "c33" "c34" "c35" "c36" "c44" "c45" "c46" "c55" "c56" "c66" ] } "elastic-constants-values" { "source-value" [ 4372.89068678383 1560.2410446515098 1085.2170876728828 123.88110458384557 497.68053931048235 -143.0425141190955 3400.330647803588 1861.1858580983953 -329.5317362915063 381.7163775410487 -22.57731673871408 4107.197908020208 196.0829758721046 -740.0200065656835 113.04754546296428 1628.7250822140977 134.94157425662178 379.36540894385956 804.9502061137719 78.25572007738427 1329.4542339546292 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.7537289643798056 0.20240948867502434 0.18549606994057924 1.3370113417102936 0.35277670946451145 0.2339484974843167 0.20264701699451165 0.10996953508947033 0.03701538456019388 0.2632460358608436 0.3132997960762475 0.7133658673821301 0.043266728718550286 3.9144129082912364 0.2854193543344816 0.17442593803789092 0.08421218753740681 0.03232235936310434 0.20002631855155886 0.08271371595776997 0.27167498111607213 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 4372890686783.8296 1560241044651.5098 1085217087672.8828 123881104583.84557 497680539310.48236 -143042514119.0955 3400330647803.588 1861185858098.3953 -329531736291.50635 381716377541.0487 -22577316738.71408 4107197908020.208 196082975872.1046 -740020006565.6835 113047545462.96428 1628725082214.0977 134941574256.62178 379365408943.85956 804950206113.7719 78255720077.38426 1329454233954.6292 ] } "elasticity-matrix-raw" { "source-value" [ [ 4372.89068678383 1560.2410446515098 1085.2170876728828 123.88110458384557 497.68053931048235 -143.0425141190955 ] [ 1560.2410446515098 3400.330647803588 1861.1858580983953 -329.5317362915063 381.7163775410487 -22.57731673871408 ] [ 1085.2170876728828 1861.1858580983953 4107.197908020208 196.0829758721046 -740.0200065656835 113.04754546296428 ] [ 123.88110458384557 -329.5317362915063 196.0829758721046 1628.7250822140977 134.94157425662178 379.36540894385956 ] [ 497.68053931048235 381.7163775410487 -740.0200065656835 134.94157425662178 804.9502061137719 78.25572007738427 ] [ -143.0425141190955 -22.57731673871408 113.04754546296428 379.36540894385956 78.25572007738427 1329.4542339546292 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.7537289643798056 0.20240948867502434 0.18549606994057924 1.3370113417102936 0.35277670946451145 0.2339484974843167 ] [ 0.20240948867502434 0.20264701699451165 0.10996953508947033 0.03701538456019388 0.2632460358608436 0.3132997960762475 ] [ 0.18549606994057924 0.10996953508947033 0.7133658673821301 0.043266728718550286 3.9144129082912364 0.2854193543344816 ] [ 1.3370113417102936 0.03701538456019388 0.043266728718550286 0.17442593803789092 0.08421218753740681 0.03232235936310434 ] [ 0.35277670946451145 0.2632460358608436 3.9144129082912364 0.08421218753740681 0.20002631855155886 0.08271371595776997 ] [ 0.2339484974843167 0.3132997960762475 0.2854193543344816 0.03232235936310434 0.08271371595776997 0.27167498111607213 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 4372890686783.83 1560241044651.51 1085217087672.883 123881104583.8456 497680539310.4824 -143042514119.0955 ] [ 1560241044651.51 3400330647803.588 1861185858098.395 -329531736291.5063 381716377541.0487 -22577316738.71408 ] [ 1085217087672.883 1861185858098.395 4107197908020.208 196082975872.1046 -740020006565.6835 113047545462.9643 ] [ 123881104583.8456 -329531736291.5063 196082975872.1046 1628725082214.098 134941574256.6218 379365408943.8596 ] [ 497680539310.4824 381716377541.0487 -740020006565.6835 134941574256.6218 804950206113.7719 78255720077.38426 ] [ -143042514119.0955 -22577316738.71408 113047545462.9643 379365408943.8596 78255720077.38426 1329454233954.629 ] ] } "elasticity-matrix" { "source-value" [ [ 27.293437128051178 9.738258718770027 6.77339235627475 0.7732050447845704 3.106277627880877 -0.8928011572636193 ] [ 9.738258718770027 21.223194769286625 11.616608518285997 -2.0567753393315917 2.3824862539215546 -0.14091652846264077 ] [ 6.77339235627475 11.616608518285997 25.635113224716758 1.2238536833360876 -4.618841624315902 0.7055872866657941 ] [ 0.7732050447845704 -2.0567753393315917 1.2238536833360876 10.16570246419425 0.8422390671837582 2.3678126619675335 ] [ 3.106277627880877 2.3824862539215546 -4.618841624315902 0.8422390671837582 5.0241040573407165 0.48843379101555956 ] [ -0.8928011572636193 -0.14091652846264077 0.7055872866657941 2.3678126619675335 0.48843379101555956 8.297800733671954 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 27293437128.05118 9738258718.770027 6773392356.27475 773205044.7845705 3106277627.880877 -892801157.2636193 ] [ 9738258718.770027 21223194769.28662 11616608518.286 -2056775339.331592 2382486253.921555 -140916528.4626408 ] [ 6773392356.27475 11616608518.286 25635113224.71676 1223853683.336087 -4618841624.315902 705587286.665794 ] [ 773205044.7845705 -2056775339.331592 1223853683.336087 10165702464.19425 842239067.1837581 2367812661.967534 ] [ 3106277627.880877 2382486253.921555 -4618841624.315902 842239067.1837581 5024104057.340716 488433791.0155596 ] [ -892801157.2636193 -140916528.4626408 705587286.665794 2367812661.967534 488433791.0155596 8297800733.671954 ] ] } "distance-to-isotropy" { "source-value" 1.7149217954562557 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B3C3_aP16_2_2i_3i_3i" } "stoichiometric-species" { "source-value" [ "Al" "Fe" "Si" ] } "a" { "source-value" 6.2991 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.2991e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" ] } "parameter-values" { "source-value" [ 0.85434427 0.81330666 106.3192 78.0874 114.2237 0.22292738 0.40084078 0.15239775 0.031065585 0.33776044 0.5857069 0.46081486 0.15695636 0.88658083 0.15729271 0.72054974 0.96422028 0.28909154 0.09671772 0.36585187 0.59167967 0.51873125 0.28528223 0.33086721 0.75332676 0.52645135 0.079638093 0.029158276 0.78786668 ] } "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_439204724690_001-and-MO_959249795837_003-1711123618-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 2306.7530177927724 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 2306753017792.772 } } ]