[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2BC_tP4_123_g_c_a" } "stoichiometric-species" { "source-value" [ "Br" "Cs" "F" ] } "a" { "source-value" 4.4132 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.4132e-10 } "parameter-names" { "source-value" [ "c/a" "z3" ] } "parameter-values" { "source-value" [ 1.3131515 0.29952907 ] } "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_372293869540_001-and-MO_959249795837_003-1711747620-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" "c66" ] } "elastic-constants-values" { "source-value" [ 355.4480736083912 168.55453055533312 70.59168673606021 846.9065464888453 -89.05570927193268 176.21624817716582 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.00022363036168323254 0.0003402985601376838 0.0002537340871809058 0.0002431934430212274 0.00011146226686790878 5.2540105643531265e-05 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 355448073608.3912 168554530555.3331 70591686736.06021 846906546488.8452 -89055709271.93268 176216248177.1658 ] } "elasticity-matrix-raw" { "source-value" [ [ 355.4480736083912 168.55453055533312 70.59168673606021 -3.2167832556002464e-05 4.1741586743310675e-06 -1.0454004507426222e-05 ] [ 168.55453055533312 355.4481212604618 70.59162886745325 -0.00024186041418946288 -2.372787134308993e-06 -2.6916082919318086e-06 ] [ 70.59168673606021 70.59162886745325 846.9065464888453 6.066948221625888e-06 4.717730834174529e-06 -0.0007603840214256618 ] [ -3.2167832556002464e-05 -0.00024186041418946288 6.066948221625888e-06 -89.05570927193268 8.212091152420368e-06 -1.1856675966256746e-06 ] [ 4.1741586743310675e-06 -2.372787134308993e-06 4.717730834174529e-06 8.212091152420368e-06 -89.05571219213347 -2.1792130152687385e-05 ] [ -1.0454004507426222e-05 -2.6916082919318086e-06 -0.0007603840214256618 -1.1856675966256746e-06 -2.1792130152687385e-05 176.21624817716582 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.00022363036168323254 0.0003402985601376838 0.0002537340871809058 0.00014403945557905142 7.370104659008231e-05 0.0002803552399179463 ] [ 0.0003402985601376838 0.00018318665039847735 0.0007022848462457912 0.00024593466676365574 0.00011619001506574501 6.150798740255839e-05 ] [ 0.0002537340871809058 0.0007022848462457912 0.0002431934430212274 6.73930332594339e-05 0.00011697422599689654 0.0007711997863828468 ] [ 0.00014403945557905142 0.00024593466676365574 6.73930332594339e-05 0.00011146226686790878 5.0178462207605834e-05 1.29899221549289e-05 ] [ 7.370104659008231e-05 0.00011619001506574501 0.00011697422599689654 5.0178462207605834e-05 0.00011184267865017556 2.1465788376780788e-05 ] [ 0.0002803552399179463 6.150798740255839e-05 0.0007711997863828468 1.29899221549289e-05 2.1465788376780788e-05 5.2540105643531265e-05 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 355448073608.3912 168554530555.3331 70591686736.06021 -32167.83255600246 4174.158674331067 -10454.00450742622 ] [ 168554530555.3331 355448121260.4618 70591628867.45325 -241860.4141894629 -2372.787134308993 -2691.608291931809 ] [ 70591686736.06021 70591628867.45325 846906546488.8452 6066.948221625888 4717.730834174529 -760384.0214256619 ] [ -32167.83255600246 -241860.4141894629 6066.948221625888 -89055709271.93268 8212.091152420368 -1185.667596625675 ] [ 4174.158674331067 -2372.787134308993 4717.730834174529 8212.091152420368 -89055712192.13347 -21792.13015268739 ] [ -10454.00450742622 -2691.608291931809 -760384.0214256619 -1185.667596625675 -21792.13015268739 176216248177.1658 ] ] } "elasticity-matrix" { "source-value" [ [ 2.218532395204398 1.05203464067008 0.440598656974612 0.0 0.0 0.0 ] [ 1.05203464067008 2.218532395204398 0.440598656974612 0.0 0.0 0.0 ] [ 0.440598656974612 0.440598656974612 5.285974938680401 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -0.5558420221327741 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -0.5558420221327741 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 1.0998553211266895 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 2218532395.204398 1052034640.67008 440598656.974612 0.0 0.0 0.0 ] [ 1052034640.67008 2218532395.204398 440598656.974612 0.0 0.0 0.0 ] [ 440598656.974612 440598656.974612 5285974938.680402 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -555842022.1327741 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -555842022.1327741 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 1099855321.126689 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2BC_tP4_123_g_c_a" } "stoichiometric-species" { "source-value" [ "Br" "Cs" "F" ] } "a" { "source-value" 4.4132 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.4132e-10 } "parameter-names" { "source-value" [ "c/a" "z3" ] } "parameter-values" { "source-value" [ 1.3131515 0.29952907 ] } "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_372293869540_001-and-MO_959249795837_003-1711747620-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 224.1417219469077 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 224141721946.9077 } } ]