[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_oC4_63_c" } "stoichiometric-species" { "source-value" [ "U" ] } "a" { "source-value" 2.7205 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.7205e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" ] } "parameter-values" { "source-value" [ 2.3454512 1.7858482 0.092502488 ] } "library-prototype-label" { "source-value" "A_oC4_63_c-001" } "short-name" { "source-value" [ "alpha-Uranium" ] } "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_887542734081_002-and-SM_176800861722_000-1715980477-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c22" "c23" "c33" "c44" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 436.1553038105043 75.67133738575004 19.304944680660757 210.57209507593393 84.24022753826526 281.9454422553271 88.7373784975681 41.68683449340191 58.956627500181476 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.00019269351644061954 0.004204427026792761 0.0928702630556116 0.001737823879036146 0.06412707296394207 6.514019436921593e-05 7.544189540351799e-06 4.728545376556222e-05 0.0013909465467601793 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 436155303810.5043 75671337385.75003 19304944680.66076 210572095075.9339 84240227538.26526 281945442255.3271 88737378497.5681 41686834493.40191 58956627500.18147 ] } "elasticity-matrix-raw" { "source-value" [ [ 436.1553038105043 75.67133738575004 19.304944680660757 5.4849662075215123e-05 -3.1632311320936614e-06 5.711024674465915e-09 ] [ 75.67133738575004 210.57209507593393 84.24022753826526 -1.5002127949914176e-05 -8.857944655688637e-06 5.166953838647066e-06 ] [ 19.304944680660757 84.24022753826526 281.9454422553271 1.6991457008455194e-06 2.003631661164341e-05 1.2621626652698407e-06 ] [ 5.4849662075215123e-05 -1.5002127949914176e-05 1.6991457008455194e-06 88.7373784975681 -4.2012261861521e-07 1.3667054283541207e-06 ] [ -3.1632311320936614e-06 -8.857944655688637e-06 2.003631661164341e-05 -4.2012261861521e-07 41.68683449340191 -2.690780013909434e-06 ] [ 5.711024674465915e-09 5.166953838647066e-06 1.2621626652698407e-06 1.3667054283541207e-06 -2.690780013909434e-06 58.956627500181476 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.00019269351644061954 0.004204427026792761 0.0928702630556116 0.0001634600600344314 4.247721950189332e-05 1.0072020437336237e-05 ] [ 0.004204427026792761 0.001737823879036146 0.06412707296394207 3.27697411043478e-05 0.0004454113238637411 3.1325226152576574e-05 ] [ 0.0928702630556116 0.06412707296394207 6.514019436921593e-05 5.078375892657769e-05 2.655948133210404e-05 1.3089010379334637e-05 ] [ 0.0001634600600344314 3.27697411043478e-05 5.078375892657769e-05 7.544189540351799e-06 5.21654610688782e-05 3.917852972159706e-05 ] [ 4.247721950189332e-05 0.0004454113238637411 2.655948133210404e-05 5.21654610688782e-05 4.728545376556222e-05 4.889197473984651e-05 ] [ 1.0072020437336237e-05 3.1325226152576574e-05 1.3089010379334637e-05 3.917852972159706e-05 4.889197473984651e-05 0.0013909465467601793 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 436155303810.5043 75671337385.75003 19304944680.66076 54849.66207521512 -3163.231132093661 5.711024674465915 ] [ 75671337385.75003 210572095075.9339 84240227538.26526 -15002.12794991418 -8857.944655688638 5166.953838647066 ] [ 19304944680.66076 84240227538.26526 281945442255.3271 1699.14570084552 20036.31661164341 1262.162665269841 ] [ 54849.66207521512 -15002.12794991418 1699.14570084552 88737378497.5681 -420.12261861521 1366.705428354121 ] [ -3163.231132093661 -8857.944655688638 20036.31661164341 -420.12261861521 41686834493.40191 -2690.780013909434 ] [ 5.711024674465915 5166.953838647066 1262.162665269841 1366.705428354121 -2690.780013909434 58956627500.18147 ] ] } "elasticity-matrix" { "source-value" [ [ 2.7222673090356473 0.4723033428609498 0.12049198839901556 0.0 0.0 0.0 ] [ 0.4723033428609498 1.3142876530727987 0.5257861489465647 0.0 0.0 0.0 ] [ 0.12049198839901556 0.5257861489465647 1.7597650508378153 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.5538551576995281 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.260188757919753 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.3679783285736825 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2722267309.035647 472303342.8609498 120491988.3990156 0.0 0.0 0.0 ] [ 472303342.8609498 1314287653.072799 525786148.9465647 0.0 0.0 0.0 ] [ 120491988.3990156 525786148.9465647 1759765050.837815 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 553855157.6995281 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 260188757.919753 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 367978328.5736825 ] ] } "distance-to-isotropy" { "source-value" 1.1002695465071357 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_oC4_63_c" } "stoichiometric-species" { "source-value" [ "U" ] } "a" { "source-value" 2.7205 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.7205e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "y1" ] } "parameter-values" { "source-value" [ 2.3454512 1.7858482 0.092502488 ] } "library-prototype-label" { "source-value" "A_oC4_63_c-001" } "short-name" { "source-value" [ "alpha-Uranium" ] } "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_887542734081_002-and-SM_176800861722_000-1715980477-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 137.20240202985443 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 137202402029.8544 } } ]