[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A_cF8_227_a" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 5.43356013881676 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.43356013881676e-10 } "short-name" { "source-value" [ "Diamond ($A4$) Structure" ] } "library-prototype-label" { "source-value" "A_cF8_227_a-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_335913369002_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 172.5742595347637 64.56947954636442 81.28519930635889 ] "source-unit" "GPa" "source-expand-uncert-value" [ 4.474712776301135e-05 2.3360997517288913e-05 1.231834821092422e-05 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 172574259534.7637 64569479546.36442 81285199306.35889 ] } "elasticity-matrix-raw" { "source-value" [ [ 172.5742881317365 64.56948053993837 64.56947524264235 -2.866689361523109e-06 1.815678176096864e-06 1.174659458371847e-06 ] [ 64.56948053993837 172.57424349259674 64.56948285651256 -3.1304295910098416e-07 -2.6077094446193886e-06 1.7300879063438015e-06 ] [ 64.56947524264235 64.56948285651256 172.57424697995796 8.423061810198612e-06 -2.9394402649049934e-06 -1.864734048859679e-06 ] [ -2.866689361523109e-06 -3.1304295910098416e-07 8.423061810198612e-06 81.285193850358 -2.6610190650528995e-07 1.7438521607643647e-06 ] [ 1.815678176096864e-06 -2.6077094446193886e-06 -2.9394402649049934e-06 -2.6610190650528995e-07 81.2852007952538 1.6461047923041435e-06 ] [ 1.174659458371847e-06 1.7300879063438015e-06 -1.864734048859679e-06 1.7438521607643647e-06 1.6461047923041435e-06 81.28520327346484 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 3.8495608860212624e-05 2.044179683441573e-05 5.6838746299714336e-05 4.308819509225839e-05 4.956810422203978e-05 1.4260343579221731e-05 ] [ 2.044179683441573e-05 6.218530194597385e-05 3.554033914135021e-05 3.52628820986593e-05 0.00030337639943818343 4.742141304724344e-05 ] [ 5.6838746299714336e-05 3.554033914135021e-05 0.000112569202305617 3.9576435615208797e-05 2.48639431023466e-05 8.50158390808767e-05 ] [ 4.308819509225839e-05 3.52628820986593e-05 3.9576435615208797e-05 1.98555292549496e-05 0.00010227212494862186 2.0045101612572557e-06 ] [ 4.956810422203978e-05 0.00030337639943818343 2.48639431023466e-05 0.00010227212494862186 2.1153535014287737e-05 1.474690205935403e-05 ] [ 1.4260343579221731e-05 4.742141304724344e-05 8.50158390808767e-05 2.0045101612572557e-06 1.474690205935403e-05 2.2890199610649156e-05 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 172574288131.7365 64569480539.93837 64569475242.64236 -2866.689361523109 1815.678176096864 1174.659458371847 ] [ 64569480539.93837 172574243492.5967 64569482856.51257 -313.0429591009841 -2607.709444619389 1730.087906343801 ] [ 64569475242.64236 64569482856.51257 172574246979.958 8423.061810198613 -2939.440264904993 -1864.734048859679 ] [ -2866.689361523109 -313.0429591009841 8423.061810198613 81285193850.358 -266.1019065052899 1743.852160764365 ] [ 1815.678176096864 -2607.709444619389 -2939.440264904993 -266.1019065052899 81285200795.2538 1646.104792304144 ] [ 1174.659458371847 1730.087906343801 -1864.734048859679 1743.852160764365 1646.104792304144 81285203273.46484 ] ] } "elasticity-matrix" { "source-value" [ [ 172.5742595347637 64.56947954636442 64.56947954636442 -4.135262259856793e-15 -1.747289444652371e-15 1.2799567200723411e-14 ] [ 64.56947954636442 172.5742595347637 64.56947954636442 -1.2799567200723411e-14 4.9238735236452724e-24 1.279956720188107e-14 ] [ 64.56947954636442 64.56947954636442 172.5742595347637 -1.279956720188107e-14 1.7472894458100287e-15 4.135262269704542e-15 ] [ -4.135262259856793e-15 -1.2799567200723411e-14 -1.279956720188107e-14 81.28519930635889 5.205797242906891e-15 1.9714192032008415e-23 ] [ -1.747289444652371e-15 4.9238735236452724e-24 1.7472894458100287e-15 5.205797242906891e-15 81.28519930635889 -5.205797203478504e-15 ] [ 1.2799567200723411e-14 1.279956720188107e-14 4.135262269704542e-15 1.9714192032008415e-23 -5.205797203478504e-15 81.28519930635889 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 4.474712776301135e-05 2.3360997517288913e-05 2.3360997517288913e-05 2.404847773917247e-21 1.9049900749726777e-21 1.9045869585987086e-21 ] [ 2.3360997517288913e-05 4.474712776301135e-05 2.3360997517288913e-05 1.9045869585987086e-21 1.8924144649216814e-21 1.9049900749726777e-21 ] [ 2.3360997517288913e-05 2.3360997517288913e-05 4.474712776301135e-05 1.9049900749726777e-21 1.9045869585987086e-21 2.404847773917247e-21 ] [ 2.404847773917247e-21 1.9045869585987086e-21 1.9049900749726777e-21 1.231834821092422e-05 1.473591569821375e-21 1.2304373752942257e-21 ] [ 1.9049900749726777e-21 1.8924144649216814e-21 1.9045869585987086e-21 1.473591569821375e-21 1.231834821092422e-05 1.4735915698213752e-21 ] [ 1.9045869585987086e-21 1.9049900749726777e-21 2.404847773917247e-21 1.2304373752942257e-21 1.4735915698213752e-21 1.231834821092422e-05 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 172574259534.7637 64569479546.36442 64569479546.36442 -4.135262259856793e-06 -1.747289444652371e-06 1.279956720072341e-05 ] [ 64569479546.36442 172574259534.7637 64569479546.36442 -1.279956720072341e-05 4.923873523645272e-15 1.279956720188107e-05 ] [ 64569479546.36442 64569479546.36442 172574259534.7637 -1.279956720188107e-05 1.747289445810029e-06 4.135262269704542e-06 ] [ -4.135262259856793e-06 -1.279956720072341e-05 -1.279956720188107e-05 81285199306.35889 5.205797242906891e-06 1.971419203200841e-14 ] [ -1.747289444652371e-06 4.923873523645272e-15 1.747289445810029e-06 5.205797242906891e-06 81285199306.35889 -5.205797203478504e-06 ] [ 1.279956720072341e-05 1.279956720188107e-05 4.135262269704542e-06 1.971419203200841e-14 -5.205797203478504e-06 81285199306.35889 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } "distance-to-isotropy" { "source-value" 0.44796655455022943 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A_cF8_227_a" } "stoichiometric-species" { "source-value" [ "Si" ] } "a" { "source-value" 5.43356013881676 "source-unit" "angstrom" "si-unit" "m" "si-value" 5.43356013881676e-10 } "short-name" { "source-value" [ "Diamond ($A4$) Structure" ] } "library-prototype-label" { "source-value" "A_cF8_227_a-001" } "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 } "crystal-genome-source-structure-id" { "source-value" [ [ "RD_335913369002_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 100.57107287582983 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 100571072875.8298 } } ]