[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_hP36_163_ghi_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.356 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.356e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.90533748 0.19911274 0.14103384 0.31221222 0.57568851 0.93906286 0.29337192 0.57666801 ] } "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_468009539844_002-and-SM_886641404623_000-1711749701-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 259.67495405132024 95.98282607316261 93.69681975405436 -0.0532821276809499 281.2987353397447 42.36688672400921 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.06070650698534757 2.7145305557388126 1.033674183150146 0.5030423629419253 2.260621924488094 1.5413820198789046 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 259674954051.3203 95982826073.16261 93696819754.05437 -53282127.6809499 281298735339.7448 42366886724.00922 ] } "elasticity-matrix-raw" { "source-value" [ [ 259.67495405132024 95.98282607316261 93.69681975405436 -0.0532821276809499 5.14146901979125 0.08328224194902731 ] [ 95.98282607316261 259.72622890176564 93.67736986080985 0.020181404725794123 -5.456153372132348 0.14781985909933043 ] [ 93.69681975405436 93.67736986080985 281.2987353397447 0.01666659862390114 -0.08252760334641726 0.054590726736029084 ] [ -0.0532821276809499 0.020181404725794123 0.01666659862390114 42.36688672400921 0.04737816840227462 -5.16006034084435 ] [ 5.14146901979125 -5.456153372132348 -0.08252760334641726 0.04737816840227462 42.10451753198272 0.006432204246819936 ] [ 0.08328224194902731 0.14781985909933043 0.054590726736029084 -5.16006034084435 0.006432204246819936 81.93177159186196 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.06070650698534757 2.7145305557388126 1.033674183150146 0.5030423629419253 3.007173649217765 0.5154229652341256 ] [ 2.7145305557388126 1.8874408400409464 0.9120121650174401 0.7176481398304843 3.143144292800596 0.5112657362106618 ] [ 1.033674183150146 0.9120121650174401 2.260621924488094 0.47732236525051075 0.602255024848687 0.4406292791590145 ] [ 0.5030423629419253 0.7176481398304843 0.47732236525051075 1.5413820198789046 0.35937791381027745 1.3790603029400081 ] [ 3.007173649217765 3.143144292800596 0.602255024848687 0.35937791381027745 0.1652953736033255 0.15765175675166657 ] [ 0.5154229652341256 0.5112657362106618 0.4406292791590145 1.3790603029400081 0.15765175675166657 0.39801828984384735 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 259674954051.3203 95982826073.16261 93696819754.05437 -53282127.6809499 5141469019.79125 83282241.94902731 ] [ 95982826073.16261 259726228901.7656 93677369860.80984 20181404.72579412 -5456153372.132348 147819859.0993304 ] [ 93696819754.05437 93677369860.80984 281298735339.7448 16666598.62390114 -82527603.34641726 54590726.73602908 ] [ -53282127.6809499 20181404.72579412 16666598.62390114 42366886724.00922 47378168.40227462 -5160060340.84435 ] [ 5141469019.79125 -5456153372.132348 -82527603.34641726 47378168.40227462 42104517531.98272 6432204.246819937 ] [ 83282241.94902731 147819859.0993304 54590726.73602908 -5160060340.84435 6432204.246819937 81931771591.86195 ] ] } "elasticity-matrix" { "source-value" [ [ 1.6207635954746311 0.5990776848637099 0.584809555561169 -0.00033256088616712576 0.0 0.0 ] [ 0.5990776848637099 1.6207635954746311 0.584809555561169 0.00033256088616712576 0.0 0.0 ] [ 0.584809555561169 0.584809555561169 1.7557286237224359 0.0 0.0 0.0 ] [ -0.00033256088616712576 0.00033256088616712576 0.0 0.26443331012316573 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.26443331012316573 -0.00033256088616712576 ] [ 0.0 0.0 0.0 0.0 -0.00033256088616712576 0.5108429553054605 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1620763595.474631 599077684.8637099 584809555.561169 -332560.8861671258 0.0 0.0 ] [ 599077684.8637099 1620763595.474631 584809555.561169 332560.8861671258 0.0 0.0 ] [ 584809555.561169 584809555.561169 1755728623.722436 0.0 0.0 0.0 ] [ -332560.8861671258 332560.8861671258 0.0 264433310.1231657 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 264433310.1231657 -332560.8861671258 ] [ 0.0 0.0 0.0 0.0 -332560.8861671258 510842955.3054605 ] ] } "distance-to-isotropy" { "source-value" 0.7905259635432202 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_hP36_163_ghi_i" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 8.356 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.356e-10 } "parameter-names" { "source-value" [ "c/a" "x2" "x3" "y3" "z3" "x4" "y4" "z4" ] } "parameter-values" { "source-value" [ 0.90533748 0.19911274 0.14103384 0.31221222 0.57568851 0.93906286 0.29337192 0.57666801 ] } "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_468009539844_002-and-SM_886641404623_000-1711749701-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 151.78201018800016 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 151782010188.0002 } } ]