[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A11B5_cP16_221_cg_abd" } "stoichiometric-species" { "source-value" [ "Fe" "Si" ] } "a" { "source-value" 5.8493 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.849300000000001e-10 } "parameter-names" { "source-value" [ "x5" ] } "parameter-values" { "source-value" [ 0.76187954 ] } "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_378961907908_002-and-MO_262519520678_002-1710527572-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 241.2411739560937 111.19610637312277 62.47658275243913 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.00018222964755500477 6.684813284285244e-05 0.0018127992737526294 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 241241173956.0937 111196106373.1228 62476582752.43913 ] } "elasticity-matrix-raw" { "source-value" [ [ 241.2411739560937 111.19610637312277 111.20366086287436 -4.9397346244129927e-05 -0.00010495920395490679 6.393085911587498e-05 ] [ 111.19610637312277 241.24120659745304 111.1956718890144 3.47609494016806e-06 2.531923119688052e-05 -0.0003591428267316499 ] [ 111.20366086287436 111.1956718890144 241.24114788722264 -1.120678704613964e-05 -3.5560022180103183e-06 0.0001514142106457853 ] [ -4.9397346244129927e-05 3.47609494016806e-06 -1.120678704613964e-05 62.47658275243913 -3.82952337597292e-05 -7.006452172723596e-07 ] [ -0.00010495920395490679 2.531923119688052e-05 -3.5560022180103183e-06 -3.82952337597292e-05 62.47657605060155 8.307060995179848e-06 ] [ 6.393085911587498e-05 -0.0003591428267316499 0.0001514142106457853 -7.006452172723596e-07 8.307060995179848e-06 62.47656896980448 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.00018222964755500477 6.684813284285244e-05 0.007587366927513931 7.728030112601104e-05 0.0001898882011085915 8.3766729470503e-05 ] [ 6.684813284285244e-05 4.9218453452516376e-05 0.0004145033034689101 9.885262493667184e-05 0.00014598595570051675 0.0003903936192495462 ] [ 0.007587366927513931 0.0004145033034689101 5.1695932458544046e-05 0.00017539436425171527 0.00016362277034746714 0.00035651723155808964 ] [ 7.728030112601104e-05 9.885262493667184e-05 0.00017539436425171527 0.0018127992737526294 7.563764092417806e-05 0.00013189336057371667 ] [ 0.0001898882011085915 0.00014598595570051675 0.00016362277034746714 7.563764092417806e-05 0.0018070108600920704 3.127131723603731e-05 ] [ 8.3766729470503e-05 0.0003903936192495462 0.00035651723155808964 0.00013189336057371667 3.127131723603731e-05 0.0018400096735532016 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 241241173956.0937 111196106373.1228 111203660862.8744 -49397.34624412993 -104959.2039549068 63930.85911587498 ] [ 111196106373.1228 241241206597.453 111195671889.0144 3476.09494016806 25319.23119688052 -359142.8267316499 ] [ 111203660862.8744 111195671889.0144 241241147887.2226 -11206.78704613964 -3556.002218010318 151414.2106457853 ] [ -49397.34624412993 3476.09494016806 -11206.78704613964 62476582752.43913 -38295.23375972921 -700.6452172723596 ] [ -104959.2039549068 25319.23119688052 -3556.002218010318 -38295.23375972921 62476576050.60155 8307.060995179847 ] [ 63930.85911587498 -359142.8267316499 151414.2106457853 -700.6452172723596 8307.060995179847 62476568969.80448 ] ] } "elasticity-matrix" { "source-value" [ [ 1.5057089887857493 0.6940315126905313 0.6940315126905313 0.0 0.0 0.0 ] [ 0.6940315126905313 1.5057089887857493 0.6940315126905313 0.0 0.0 0.0 ] [ 0.6940315126905313 0.6940315126905313 1.5057089887857493 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.38994816140334937 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.38994816140334937 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.38994816140334937 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1505708988.785749 694031512.6905314 694031512.6905314 0.0 0.0 0.0 ] [ 694031512.6905314 1505708988.785749 694031512.6905314 0.0 0.0 0.0 ] [ 694031512.6905314 694031512.6905314 1505708988.785749 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 389948161.4033493 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 389948161.4033493 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 389948161.4033493 ] ] } "distance-to-isotropy" { "source-value" 0.04373453523202697 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A11B5_cP16_221_cg_abd" } "stoichiometric-species" { "source-value" [ "Fe" "Si" ] } "a" { "source-value" 5.8493 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.849300000000001e-10 } "parameter-names" { "source-value" [ "x5" ] } "parameter-values" { "source-value" [ 0.76187954 ] } "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_378961907908_002-and-MO_262519520678_002-1710527572-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 154.54604515372037 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 154546045153.7204 } } ]