[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2BC_hP4_156_ab_a_b" } "stoichiometric-species" { "source-value" [ "B" "C" "N" ] } "a" { "source-value" 1.5494999999999999 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.5495e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "z3" "z4" ] } "parameter-values" { "source-value" [ 3.5627622 0.69257463 0.96695254 0.20109311 0.46837973 ] } "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_706166553683_001-and-MO_959249795837_003-1711747419-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 31765.534058141006 11396.443884783472 2667.154351074718 1653.3126777902487 40986.84623295526 -15276.778873198113 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.003098700174234328 0.002476866347241238 0.003761267037187688 596.8273064605735 0.0071857015524518075 624.5509298592045 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 31765534058141.0 11396443884783.47 2667154351074.718 1653312677790.249 40986846232955.26 -15276778873198.11 ] } "elasticity-matrix-raw" { "source-value" [ [ 31765.534058141006 11396.443884783472 2667.154351074718 1653.3126777902487 -6.376017496457253e-05 3.104122383396156e-06 ] [ 11396.443884783472 31765.536071907914 2667.153943441876 -1847.0143194835953 -5.9293009672080475e-05 3.077396025570309e-06 ] [ 2667.154351074718 2667.153943441876 40986.84623295526 0.5677269164089981 -2.8643530050505894e-05 -2.198797381948029e-06 ] [ 1653.3126777902487 -1847.0143194835953 0.5677269164089981 -15276.778873198113 -1.1274657099742544e-05 -6.5313161470685535e-09 ] [ -6.376017496457253e-05 -5.9293009672080475e-05 -2.8643530050505894e-05 -1.1274657099742544e-05 -15275.221027313095 1805.9670377352481 ] [ 3.104122383396156e-06 3.077396025570309e-06 -2.198797381948029e-06 -6.5313161470685535e-09 1805.9670377352481 10184.542454372517 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.003098700174234328 0.002476866347241238 0.003761267037187688 596.8273064605735 0.0002574358888571352 9.750750803761678e-05 ] [ 0.002476866347241238 0.004016141526858125 0.006434304390221859 332.8524346994395 0.0002460792700894073 9.670955426237784e-05 ] [ 0.003761267037187688 0.006434304390221859 0.0071857015524518075 2.179196700192248 0.0002036029338093255 0.00021606917375982317 ] [ 596.8273064605735 332.8524346994395 2.179196700192248 624.5509298592045 2.3455822331997393e-05 2.9520326936240627e-07 ] [ 0.0002574358888571352 0.0002460792700894073 0.0002036029338093255 2.3455822331997393e-05 615.1071597587871 401.22572032054853 ] [ 9.750750803761678e-05 9.670955426237784e-05 0.00021606917375982317 2.9520326936240627e-07 401.22572032054853 0.004490314811037441 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 31765534058141.0 11396443884783.47 2667154351074.718 1653312677790.249 -63760.17496457254 3104.122383396156 ] [ 11396443884783.47 31765536071907.91 2667153943441.876 -1847014319483.595 -59293.00967208047 3077.396025570309 ] [ 2667154351074.718 2667153943441.876 40986846232955.26 567726916.4089981 -28643.53005050589 -2198.797381948029 ] [ 1653312677790.249 -1847014319483.595 567726916.4089981 -15276778873198.11 -11274.65709974254 -6.531316147068553 ] [ -63760.17496457254 -59293.00967208047 -28643.53005050589 -11274.65709974254 -15275221027313.1 1805967037735.248 ] [ 3104.122383396156 3077.396025570309 -2198.797381948029 -6.531316147068553 1805967037735.248 10184542454372.52 ] ] } "elasticity-matrix" { "source-value" [ [ 198.26487071244253 71.13100850949249 16.64706822237209 10.319166166366324 0.0 0.0 ] [ 71.13100850949249 198.26487071244253 16.64706822237209 -10.319166166366324 0.0 0.0 ] [ 16.64706822237209 16.64706822237209 255.81977480416407 0.0 0.0 0.0 ] [ 10.319166166366324 -10.319166166366324 0.0 -95.35015475116657 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -95.35015475116657 10.319166166366324 ] [ 0.0 0.0 0.0 0.0 10.319166166366324 63.56693110147502 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 198264870712.4425 71131008509.4925 16647068222.37209 10319166166.36632 0.0 0.0 ] [ 71131008509.4925 198264870712.4425 16647068222.37209 -10319166166.36632 0.0 0.0 ] [ 16647068222.37209 16647068222.37209 255819774804.1641 0.0 0.0 0.0 ] [ 10319166166.36632 -10319166166.36632 0.0 -95350154751.16656 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -95350154751.16656 10319166166.36632 ] [ 0.0 0.0 0.0 0.0 10319166166.36632 63566931101.47502 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2BC_hP4_156_ab_a_b" } "stoichiometric-species" { "source-value" [ "B" "C" "N" ] } "a" { "source-value" 1.5494999999999999 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.5495e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "z3" "z4" ] } "parameter-values" { "source-value" [ 3.5627622 0.69257463 0.96695254 0.20109311 0.46837973 ] } "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_706166553683_001-and-MO_959249795837_003-1711747419-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 15330.84513841602 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 15330845138416.02 } } ]