[ { "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" 2.553 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.553e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "z3" "z4" ] } "parameter-values" { "source-value" [ 1.651508 0.62918076 0.014332645 0.16371034 0.52177626 ] } "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_105008013807_000-1711747420-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 632.3138895484589 266.7012870954658 197.4870770698873 -3.307653610920003 735.6347098173991 170.78840926186106 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.06637949765309877 0.012546040582413877 0.06694661717046817 0.030436651812492718 0.03454712677467654 0.0013745609153196002 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 632313889548.4589 266701287095.4658 197487077069.8873 -3307653610.920003 735634709817.399 170788409261.8611 ] } "elasticity-matrix-raw" { "source-value" [ [ 632.3138895484589 266.7012870954658 197.4870770698873 -3.307653610920003 1.563903745932207e-05 -3.215655247686545e-05 ] [ 266.7012870954658 632.3138384975985 197.48706115132595 3.3039440773205166 -0.00015493752231015567 6.112319112923446e-05 ] [ 197.4870770698873 197.48706115132595 735.6347098173991 -0.00014003037987052558 0.00013188753271116256 -0.00065004053968035 ] [ -3.307653610920003 3.3039440773205166 -0.00014003037987052558 170.78840926186106 -0.00021404789616447995 -2.8166737067943313e-07 ] [ 1.563903745932207e-05 -0.00015493752231015567 0.00013188753271116256 -0.00021404789616447995 170.78844404026302 -3.3506968868442613 ] [ -3.215655247686545e-05 6.112319112923446e-05 -0.00065004053968035 -2.8166737067943313e-07 -3.3506968868442613 182.81296590992184 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.06637949765309877 0.012546040582413877 0.06694661717046817 0.030436651812492718 8.689028319387973e-05 0.00018060468107005399 ] [ 0.012546040582413877 0.06558012595330992 0.06747074513503536 0.03424010239024449 0.00025930445690685173 0.00022923905561688797 ] [ 0.06694661717046817 0.06747074513503536 0.03454712677467654 0.0003519346891082323 0.0004431291689757378 0.0007288050864092102 ] [ 0.030436651812492718 0.03424010239024449 0.0003519346891082323 0.0013745609153196002 0.0002332913501518352 0.00029228326271906905 ] [ 8.689028319387973e-05 0.00025930445690685173 0.0004431291689757378 0.0002332913501518352 0.001422613626375157 0.06433262095268481 ] [ 0.00018060468107005399 0.00022923905561688797 0.0007288050864092102 0.00029228326271906905 0.06433262095268481 0.010389932367149302 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 632313889548.4589 266701287095.4658 197487077069.8873 -3307653610.920003 15639.03745932207 -32156.55247686545 ] [ 266701287095.4658 632313838497.5985 197487061151.326 3303944077.320517 -154937.5223101557 61123.19112923446 ] [ 197487077069.8873 197487061151.326 735634709817.399 -140030.3798705256 131887.5327111626 -650040.53968035 ] [ -3307653610.920003 3303944077.320517 -140030.3798705256 170788409261.8611 -214047.89616448 -281.6673706794331 ] [ 15639.03745932207 -154937.5223101557 131887.5327111626 -214047.89616448 170788444040.263 -3350696886.844261 ] [ -32156.55247686545 61123.19112923446 -650040.53968035 -281.6673706794331 -3350696886.844261 182812965909.9218 ] ] } "elasticity-matrix" { "source-value" [ [ 3.9465929120394443 1.6646185172911605 1.232617393775712 -0.02064475019781791 0.0 0.0 ] [ 1.6646185172911605 3.9465929120394443 1.232617393775712 0.02064475019781791 0.0 0.0 ] [ 1.232617393775712 1.232617393775712 4.591470754641779 0.0 0.0 0.0 ] [ -0.02064475019781791 0.02064475019781791 0.0 1.0659774150029906 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 1.0659774150029906 -0.02064475019781791 ] [ 0.0 0.0 0.0 0.0 -0.02064475019781791 1.140987197374142 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 3946592912.039444 1664618517.291161 1232617393.775712 -20644750.19781791 0.0 0.0 ] [ 1664618517.291161 3946592912.039444 1232617393.775712 20644750.19781791 0.0 0.0 ] [ 1232617393.775712 1232617393.775712 4591470754.641779 0.0 0.0 0.0 ] [ -20644750.19781791 20644750.19781791 0.0 1065977415.002991 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 1065977415.002991 -20644750.19781791 ] [ 0.0 0.0 0.0 0.0 -20644750.19781791 1140987197.374142 ] ] } "distance-to-isotropy" { "source-value" 0.3664941136917555 } } { "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" 2.553 "source-unit" "angstrom" "si-unit" "m" "si-value" 2.553e-10 } "parameter-names" { "source-value" [ "c/a" "z1" "z2" "z3" "z4" ] } "parameter-values" { "source-value" [ 1.651508 0.62918076 0.014332645 0.16371034 0.52177626 ] } "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_105008013807_000-1711747420-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 369.1267909030178 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 369126790903.0178 } } ]