[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A12B2C9D_mP48_4_12a_2a_9a_a" } "stoichiometric-species" { "source-value" [ "H" "Na" "O" "Si" ] } "a" { "source-value" 3.0223999999999998 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.0224e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" ] } "parameter-values" { "source-value" [ 1.813658 2.4828944 92.7738 0.21973431 0.042084869 0.16562063 0.5214193 0.092594815 0.12024356 0.48088817 0.045538916 0.04813681 0.67546617 0.096825674 0.17980069 0.14263221 0.83450609 0.12181683 0.13842469 0.017615717 0.091889263 0.70706984 0.18735395 0.23004772 0.03610295 0.99440621 0.15765286 0.039127811 0.92207618 0.092895653 0.19919972 0.9358742 0.14503237 0.3371339 0.044695669 0.10326728 0.044620388 0.98060133 0.021451135 0.86356053 0.75369918 0.50781634 0.37034513 0.55374398 0.21433422 0.67458318 0.24266811 0.10570348 0.50144696 0.93810679 0.17703949 0.78808724 0.023424592 0.077165235 0.68499752 0.39979772 0.97193504 0.40514399 0.15763219 0.22355124 0.74417911 0.034036807 0.29763206 0.18828715 0.97222842 0.27969662 0.99318987 0.152001 0.19931303 0.89285104 0.85585106 0.19632991 0.17172435 0.23333246 0.0045987545 ] } "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_537172192390_001-and-MO_959249795837_003-1710527738-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c15" "c22" "c23" "c25" "c33" "c35" "c44" "c46" "c55" "c66" ] } "elastic-constants-values" { "source-value" [ 13044.142049258058 2376.2880013300473 2848.4447741055355 -183.6805523636349 10988.502490552208 4003.2076899396175 372.55873904404575 6168.610714810178 -220.71393778342647 2590.924273774551 -249.4790208215816 716.1479492022845 1647.690213573208 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.43556332245627993 0.010825547890063344 0.1569264455135833 0.09386536928242543 0.058830684383824716 0.01220005942563797 0.08619046494549973 0.08502300588580562 0.14399334284383783 0.04551317572782789 0.005848224223705851 0.11903317207607947 0.04415891432352622 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 13044142049258.06 2376288001330.047 2848444774105.536 -183680552363.6349 10988502490552.21 4003207689939.618 372558739044.0458 6168610714810.179 -220713937783.4265 2590924273774.551 -249479020821.5816 716147949202.2845 1647690213573.208 ] } "elasticity-matrix-raw" { "source-value" [ [ 13044.142049258058 2376.2880013300473 2848.4447741055355 0.0005388409642019366 -183.6805523636349 -0.03708573736266339 ] [ 2376.2880013300473 10988.502490552208 4003.2076899396175 -0.0004186987108236342 372.55873904404575 0.001357077166611786 ] [ 2848.4447741055355 4003.2076899396175 6168.610714810178 0.07527739462994952 -220.71393778342647 -0.00010802901768605914 ] [ 0.0005388409642019366 -0.0004186987108236342 0.07527739462994952 2590.924273774551 0.00031858191742071174 -249.4790208215816 ] [ -183.6805523636349 372.55873904404575 -220.71393778342647 0.00031858191742071174 716.1479492022845 0.0015454043248681534 ] [ -0.03708573736266339 0.001357077166611786 -0.00010802901768605914 -249.4790208215816 0.0015454043248681534 1647.690213573208 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.43556332245627993 0.010825547890063344 0.1569264455135833 0.01737829592929403 0.09386536928242543 0.0165251755658221 ] [ 0.010825547890063344 0.058830684383824716 0.01220005942563797 0.017513510920939345 0.08619046494549973 0.007551182797113649 ] [ 0.1569264455135833 0.01220005942563797 0.08502300588580562 0.07718034134704257 0.14399334284383783 0.0015783618424968266 ] [ 0.01737829592929403 0.017513510920939345 0.07718034134704257 0.04551317572782789 0.08466502714298364 0.005848224223705851 ] [ 0.09386536928242543 0.08619046494549973 0.14399334284383783 0.08466502714298364 0.11903317207607947 0.0943071987361496 ] [ 0.0165251755658221 0.007551182797113649 0.0015783618424968266 0.005848224223705851 0.0943071987361496 0.04415891432352622 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 13044142049258.06 2376288001330.047 2848444774105.536 538840.9642019366 -183680552363.6349 -37085737.3626634 ] [ 2376288001330.047 10988502490552.21 4003207689939.618 -418698.7108236342 372558739044.0458 1357077.166611786 ] [ 2848444774105.536 4003207689939.618 6168610714810.179 75277394.62994952 -220713937783.4265 -108029.0176860591 ] [ 538840.9642019366 -418698.7108236342 75277394.62994952 2590924273774.551 318581.9174207117 -249479020821.5816 ] [ -183680552363.6349 372558739044.0458 -220713937783.4265 318581.9174207117 716147949202.2845 1545404.324868154 ] [ -37085737.3626634 1357077.166611786 -108029.0176860591 -249479020821.5816 1545404.324868154 1647690213573.208 ] ] } "elasticity-matrix" { "source-value" [ [ 81.41513163976171 14.831623246028377 17.778594052154176 0.0 -1.1464438438249047 0.0 ] [ 14.831623246028377 68.58483857457252 24.986057329564158 0.0 2.325328769670971 0.0 ] [ 17.778594052154176 24.986057329564158 38.50144007050898 0.0 -1.377588056884886 0.0 ] [ 0.0 0.0 0.0 16.17127749923631 0.0 -1.5571255851743209 ] [ -1.1464438438249047 2.325328769670971 -1.377588056884886 0.0 4.469843960428639 0.0 ] [ 0.0 0.0 0.0 -1.5571255851743209 0.0 10.284073504645711 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 81415131639.7617 14831623246.02838 17778594052.15417 0.0 -1146443843.824905 0.0 ] [ 14831623246.02838 68584838574.57252 24986057329.56416 0.0 2325328769.670971 0.0 ] [ 17778594052.15417 24986057329.56416 38501440070.50898 0.0 -1377588056.884886 0.0 ] [ 0.0 0.0 0.0 16171277499.23631 0.0 -1557125585.174321 ] [ -1146443843.824905 2325328769.670971 -1377588056.884886 0.0 4469843960.428638 0.0 ] [ 0.0 0.0 0.0 -1557125585.174321 0.0 10284073504.64571 ] ] } "distance-to-isotropy" { "source-value" 1.5240246495527217 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A12B2C9D_mP48_4_12a_2a_9a_a" } "stoichiometric-species" { "source-value" [ "H" "Na" "O" "Si" ] } "a" { "source-value" 3.0223999999999998 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.0224e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "y1" "z1" "x2" "y2" "z2" "x3" "y3" "z3" "x4" "y4" "z4" "x5" "y5" "z5" "x6" "y6" "z6" "x7" "y7" "z7" "x8" "y8" "z8" "x9" "y9" "z9" "x10" "y10" "z10" "x11" "y11" "z11" "x12" "y12" "z12" "x13" "y13" "z13" "x14" "y14" "z14" "x15" "y15" "z15" "x16" "y16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" ] } "parameter-values" { "source-value" [ 1.813658 2.4828944 92.7738 0.21973431 0.042084869 0.16562063 0.5214193 0.092594815 0.12024356 0.48088817 0.045538916 0.04813681 0.67546617 0.096825674 0.17980069 0.14263221 0.83450609 0.12181683 0.13842469 0.017615717 0.091889263 0.70706984 0.18735395 0.23004772 0.03610295 0.99440621 0.15765286 0.039127811 0.92207618 0.092895653 0.19919972 0.9358742 0.14503237 0.3371339 0.044695669 0.10326728 0.044620388 0.98060133 0.021451135 0.86356053 0.75369918 0.50781634 0.37034513 0.55374398 0.21433422 0.67458318 0.24266811 0.10570348 0.50144696 0.93810679 0.17703949 0.78808724 0.023424592 0.077165235 0.68499752 0.39979772 0.97193504 0.40514399 0.15763219 0.22355124 0.74417911 0.034036807 0.29763206 0.18828715 0.97222842 0.27969662 0.99318987 0.152001 0.19931303 0.89285104 0.85585106 0.19632991 0.17172435 0.23333246 0.0045987545 ] } "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_537172192390_001-and-MO_959249795837_003-1710527738-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 4996.885748593765 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 4996885748593.765 } } ]