[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "AB2_hP3_191_a_c" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 3.665183534130667 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.665183534130667e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 0.7945691281114444 ] } "library-prototype-label" { "source-value" "AB2_hP3_191_a_c-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_463783031682_000" ] ] } "coordinates-file" { "source-value" "instance-1.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-1.poscar" } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ -42455.08330472181 53291.32888409922 18941.3140538212 71696.67712760698 18936.71868209258 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.6447967922319793 1.2989504720046519 0.04580083107172573 0.001959486521199408 0.08526076177511817 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ -42455083304721.81 53291328884099.22 18941314053821.2 71696677127606.98 18936718682092.58 ] } "elasticity-matrix-raw" { "source-value" [ [ -42454.81578515652 53291.25207974029 18941.283613170213 -4.55478201179165e-06 -1.1307603153925753e-05 6.99073790418394e-05 ] [ 53291.25207974029 -42455.197215569795 18941.344494472305 -0.000812456130170197 4.375941757672901e-06 -7.834452499837052e-05 ] [ 18941.283613170213 18941.344494472305 71696.67712760698 -6.365589246919617e-05 -7.329236368679087e-06 -0.0007691220896118157 ] [ -4.55478201179165e-06 -0.000812456130170197 -6.365589246919617e-05 18936.717810477785 -2.545607045996134e-06 -1.8168751591720954e-05 ] [ -1.1307603153925753e-05 4.375941757672901e-06 -7.329236368679087e-06 -2.545607045996134e-06 18936.719553707277 -1.516342618263955e-05 ] [ 6.99073790418394e-05 -7.834452499837052e-05 -0.0007691220896118157 -1.8168751591720954e-05 -1.516342618263955e-05 -47873.282898769576 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.5113980548288783 1.6788495335342988 0.08840649038549507 0.0010090264450216982 1.4654732942216172e-05 6.58477504660672e-05 ] [ 1.6788495335342988 0.9168094954367325 0.02398243034311585 0.006752264304254698 0.00011876984986202751 8.361096930851572e-05 ] [ 0.08840649038549507 0.02398243034311585 0.001959486521199408 0.00011493560532873893 6.839617200251022e-05 0.0013654938823746579 ] [ 0.0010090264450216982 0.006752264304254698 0.00011493560532873893 0.11526981230148702 6.304734188504562e-05 4.7931715183224565e-05 ] [ 1.4654732942216172e-05 0.00011876984986202751 6.839617200251022e-05 6.304734188504562e-05 0.12566009854314764 0.0005874932580455374 ] [ 6.58477504660672e-05 8.361096930851572e-05 0.0013654938823746579 4.7931715183224565e-05 0.0005874932580455374 0.5818115132822899 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ -42454815785156.52 53291252079740.29 18941283613170.21 -4554.78201179165 -11307.60315392575 69907.3790418394 ] [ 53291252079740.29 -42455197215569.8 18941344494472.3 -812456.130170197 4375.941757672901 -78344.52499837053 ] [ 18941283613170.21 18941344494472.3 71696677127606.98 -63655.89246919617 -7329.236368679088 -769122.0896118158 ] [ -4554.78201179165 -812456.130170197 -63655.89246919617 18936717810477.79 -2545.607045996134 -18168.75159172095 ] [ -11307.60315392575 4375.941757672901 -7329.236368679088 -2545.607045996134 18936719553707.28 -15163.42618263955 ] [ 69907.3790418394 -78344.52499837053 -769122.0896118158 -18168.75159172095 -15163.42618263955 -47873282898769.58 ] ] } "elasticity-matrix" { "source-value" [ [ -42455.08330472181 53291.32888409922 18941.3140538212 3.70665599254821e-21 2.955644570039734e-24 -1.964011104635328e-13 ] [ 53291.32888409922 -42455.08330472231 18941.314053821312 1.5602116459206783e-21 5.060699264361596e-24 -6.894367845100986e-13 ] [ 18941.3140538212 18941.314053821312 71696.67712760698 0.0 0.0 -1.752415185991349e-13 ] [ 3.70665599254821e-21 1.5356742271320726e-21 0.0 18936.71868209258 -1.7519986664073664e-13 -2.1011839943566213e-23 ] [ 5.510072298589535e-23 -7.898666050990326e-23 0.0 -1.7519986664073664e-13 18936.71868209247 3.7741338942168754e-21 ] [ -8.56719000841626e-14 -8.001659955947861e-13 -1.752415185991349e-13 -1.0505919971783107e-22 3.7741338942168754e-21 -47873.206094410634 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.6447967922319793 1.2989504720046519 0.04580083107172573 3.1618397679638995e-20 2.7523275750040887e-22 2.1896887655619834e-17 ] [ 1.2989504720046519 0.6447967922319869 0.045800831071725986 1.3122199017139257e-20 1.3735523119593326e-22 3.525355821404952e-17 ] [ 0.04580083107172573 0.045800831071725986 0.001959486521199408 0.0 0.0 1.6508550343493173e-18 ] [ 3.1618397679638995e-20 1.3251687987338468e-20 0.0 0.08526076177511817 2.5580840655890642e-18 5.543218104811574e-23 ] [ 1.1215230464297239e-22 2.608257783826315e-22 0.0 2.5580840655890642e-18 0.08526076177511764 3.133914072642285e-20 ] [ 2.126757344076388e-17 3.486616346353058e-17 1.6508550343493173e-18 2.771609052405787e-22 3.133914072642285e-20 0.5272612735607859 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ -42455083304721.81 53291328884099.22 18941314053821.2 3.70665599254821e-12 2.955644570039734e-15 -0.0001964011104635328 ] [ 53291328884099.22 -42455083304722.31 18941314053821.31 1.560211645920678e-12 5.060699264361596e-15 -0.0006894367845100987 ] [ 18941314053821.2 18941314053821.31 71696677127606.98 0.0 0.0 -0.0001752415185991349 ] [ 3.70665599254821e-12 1.535674227132073e-12 0.0 18936718682092.58 -0.0001751998666407366 -2.101183994356621e-14 ] [ 5.510072298589535e-14 -7.898666050990325e-14 0.0 -0.0001751998666407366 18936718682092.47 3.774133894216875e-12 ] [ -8.56719000841626e-05 -0.000800165995594786 -0.0001752415185991349 -1.050591997178311e-13 3.774133894216875e-12 -47873206094410.63 ] ] } "elasticity-matrix-structure" { "source-value" "matrix-structure-1.svg" } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "AB2_hP3_191_a_c" } "stoichiometric-species" { "source-value" [ "C" "Fe" ] } "a" { "source-value" 3.665183534130667 "source-unit" "angstrom" "si-unit" "m" "si-value" 3.665183534130667e-10 } "parameter-names" { "source-value" [ "c/a" ] } "parameter-values" { "source-value" [ 0.7945691281114444 ] } "library-prototype-label" { "source-value" "AB2_hP3_191_a_c-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_463783031682_000" ] ] } "coordinates-file" { "source-value" "instance-2.poscar" } "coordinates-file-conventional" { "source-value" "conventional.instance-2.poscar" } "isothermal-bulk-modulus" { "source-value" 756.7264530843029 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 756726453084.3029 } } ]