[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B3_mP10_11_2e_3e" } "stoichiometric-species" { "source-value" [ "Mo" "S" ] } "a" { "source-value" 4.9316 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.931600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" ] } "parameter-values" { "source-value" [ 0.59258658 1.757746 103.7874 0.27132217 0.049947071 0.57628844 0.37372701 0.87438179 0.18863308 0.84762338 0.72137632 0.087570533 0.434932 ] } "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_799785256328_002-and-MO_959249795837_003-1711124181-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" [ 4619.307844033026 1615.27284106351 3297.5442364320616 -775.353379802815 5041.803470843662 2733.492925845112 9.123807641104785 4769.090999017707 569.1968270682124 1126.188785650987 633.2799190135795 1339.5110176327833 751.3801023000279 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.009966952053098015 0.037002274289914795 0.008366378815831892 0.007051289816479558 0.0067209889212131715 0.009059561144575436 0.0023830582702179517 0.027459149019239914 0.0007074956002470399 0.006027362698008843 0.0008347702193035283 0.0022196769525100473 0.005383053858544797 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 4619307844033.026 1615272841063.51 3297544236432.062 -775353379802.815 5041803470843.662 2733492925845.112 9123807641.104784 4769090999017.707 569196827068.2124 1126188785650.987 633279919013.5795 1339511017632.783 751380102300.028 ] } "elasticity-matrix-raw" { "source-value" [ [ 4619.307844033026 1615.27284106351 3297.5442364320616 0.003686556145023432 -775.353379802815 -0.00024095419569707366 ] [ 1615.27284106351 5041.803470843662 2733.492925845112 0.00035147213241607173 9.123807641104785 8.743173496211182e-05 ] [ 3297.5442364320616 2733.492925845112 4769.090999017707 2.355074666711681e-05 569.1968270682124 0.00012370264511393192 ] [ 0.003686556145023432 0.00035147213241607173 2.355074666711681e-05 1126.188785650987 -4.380038599963221e-05 633.2799190135795 ] [ -775.353379802815 9.123807641104785 569.1968270682124 -4.380038599963221e-05 1339.5110176327833 -0.0009611458715253468 ] [ -0.00024095419569707366 8.743173496211182e-05 0.00012370264511393192 633.2799190135795 -0.0009611458715253468 751.3801023000279 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.009966952053098015 0.037002274289914795 0.008366378815831892 0.006409979064771845 0.007051289816479558 0.006641456449031517 ] [ 0.037002274289914795 0.0067209889212131715 0.009059561144575436 0.032022824947686775 0.0023830582702179517 0.12525883368140897 ] [ 0.008366378815831892 0.009059561144575436 0.027459149019239914 0.00901567091258022 0.0007074956002470399 0.0032753950132291946 ] [ 0.006409979064771845 0.032022824947686775 0.00901567091258022 0.006027362698008843 0.0025619140136747755 0.0008347702193035283 ] [ 0.007051289816479558 0.0023830582702179517 0.0007074956002470399 0.0025619140136747755 0.0022196769525100473 0.0012005673849559012 ] [ 0.006641456449031517 0.12525883368140897 0.0032753950132291946 0.0008347702193035283 0.0012005673849559012 0.005383053858544797 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 4619307844033.026 1615272841063.51 3297544236432.062 3686556.145023432 -775353379802.815 -240954.1956970737 ] [ 1615272841063.51 5041803470843.662 2733492925845.112 351472.1324160717 9123807641.104784 87431.73496211182 ] [ 3297544236432.062 2733492925845.112 4769090999017.707 23550.74666711681 569196827068.2124 123702.6451139319 ] [ 3686556.145023432 351472.1324160717 23550.74666711681 1126188785650.987 -43800.38599963221 633279919013.5795 ] [ -775353379802.815 9123807641.104784 569196827068.2124 -43800.38599963221 1339511017632.783 -961145.8715253469 ] [ -240954.1956970737 87431.73496211182 123702.6451139319 633279919013.5795 -961145.8715253469 751380102300.028 ] ] } "elasticity-matrix" { "source-value" [ [ 28.83145206379625 10.081740178289275 20.581652444694452 0.0 -4.839375195823697 0.0 ] [ 10.081740178289275 31.468462374180596 17.061121042199595 0.0 0.05694632865475892 0.0 ] [ 20.581652444694452 17.061121042199595 29.76632499253672 0.0 3.5526471905700423 0.0 ] [ 0.0 0.0 0.0 7.02911758310802 0.0 3.952622393761867 ] [ -4.839375195823697 0.05694632865475892 3.5526471905700423 0.0 8.360570240776186 0.0 ] [ 0.0 0.0 0.0 3.952622393761867 0.0 4.68974576551272 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 28831452063.79625 10081740178.28927 20581652444.69445 0.0 -4839375195.823697 0.0 ] [ 10081740178.28927 31468462374.1806 17061121042.19959 0.0 56946328.65475892 0.0 ] [ 20581652444.69445 17061121042.19959 29766324992.53672 0.0 3552647190.570042 0.0 ] [ 0.0 0.0 0.0 7029117583.10802 0.0 3952622393.761867 ] [ -4839375195.823697 56946328.65475892 3552647190.570042 0.0 8360570240.776186 0.0 ] [ 0.0 0.0 0.0 3952622393.761867 0.0 4689745765.51272 ] ] } "distance-to-isotropy" { "source-value" 2.104263024261076 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B3_mP10_11_2e_3e" } "stoichiometric-species" { "source-value" [ "Mo" "S" ] } "a" { "source-value" 4.9316 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.931600000000001e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" ] } "parameter-values" { "source-value" [ 0.59258658 1.757746 103.7874 0.27132217 0.049947071 0.57628844 0.37372701 0.87438179 0.18863308 0.84762338 0.72137632 0.087570533 0.434932 ] } "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_799785256328_002-and-MO_959249795837_003-1711124181-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 3054.8783512641053 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 3054878351264.105 } } ]