[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_aP18_1_12a_6a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.3061 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.3061e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 0.93905901 0.98499865 74.5657 116.6807 78.182 0.5726907 0.94786302 0.52198101 0.45619784 0.74770664 0.952866 0.31370219 0.85205554 0.26966112 0.55998797 0.19890198 0.098587858 0.87960276 0.86222709 0.044863561 0.41243546 0.14695703 0.7265492 0.78094076 0.47663845 0.45500322 0.0099214915 0.054948569 0.43599309 0.66872809 0.56672584 0.82631651 0.20966695 0.51830701 0.56211212 0.33452602 0.40790557 0.22173674 0.15114216 0.16771233 0.89240373 0.47202376 0.61431633 0.23025453 0.070363161 0.26356808 0.57372543 0.36939066 0.13205228 0.19977033 0.53535657 0.36202928 0.82426888 0.087997225 0.8250444 0.34522652 0.6160262 0.85404055 0.82041349 ] } "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_428819500909_002-and-MO_501246546792_000-1711747703-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c15" "c16" "c22" "c23" "c24" "c25" "c26" "c33" "c34" "c35" "c36" "c44" "c45" "c46" "c55" "c56" "c66" ] } "elastic-constants-values" { "source-value" [ 78.21406557410823 70.39808235476877 53.484712033898695 -3.83294283716568 2.7847569673470822 3.939873149602228 382.36182257252506 76.91166351758982 4.731306624669495 4.011250456213129 77.7512588330296 232.08735214327655 17.303413358787697 -16.99706527810193 13.450229937100396 50.201379062668735 10.943730527004696 0.11919079721256715 34.025442480060406 -6.042792223978255 66.02169824965988 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.025990126787986415 0.09883184092669765 0.03889339391158116 0.027027523064342866 0.018415224608201542 0.015140463277486218 0.03418776420972979 0.03233313018860534 0.00689990101911728 0.027466516389329426 0.03039936558382172 0.03675304499006119 0.03991154455728586 0.10494653617577047 0.004411683057433686 0.008764893772979988 0.011206552486300331 0.009957296058337043 0.0038967061351752098 0.024989413462046566 0.007224168681753966 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 78214065574.10823 70398082354.76877 53484712033.8987 -3832942837.16568 2784756967.347082 3939873149.6022277 382361822572.5251 76911663517.58981 4731306624.669495 4011250456.213129 77751258833.0296 232087352143.27655 17303413358.787697 -16997065278.101929 13450229937.100395 50201379062.66873 10943730527.004696 119190797.21256715 34025442480.060406 -6042792223.978255 66021698249.659874 ] } "elasticity-matrix-raw" { "source-value" [ [ 78.21406557410823 70.39808235476877 53.484712033898695 -3.83294283716568 2.7847569673470822 3.939873149602228 ] [ 70.39808235476877 382.36182257252506 76.91166351758982 4.731306624669495 4.011250456213129 77.7512588330296 ] [ 53.484712033898695 76.91166351758982 232.08735214327655 17.303413358787697 -16.99706527810193 13.450229937100396 ] [ -3.83294283716568 4.731306624669495 17.303413358787697 50.201379062668735 10.943730527004696 0.11919079721256715 ] [ 2.7847569673470822 4.011250456213129 -16.99706527810193 10.943730527004696 34.025442480060406 -6.042792223978255 ] [ 3.939873149602228 77.7512588330296 13.450229937100396 0.11919079721256715 -6.042792223978255 66.02169824965988 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.025990126787986415 0.09883184092669765 0.03889339391158116 0.027027523064342866 0.018415224608201542 0.015140463277486218 ] [ 0.09883184092669765 0.03418776420972979 0.03233313018860534 0.00689990101911728 0.027466516389329426 0.03039936558382172 ] [ 0.03889339391158116 0.03233313018860534 0.03675304499006119 0.03991154455728586 0.10494653617577047 0.004411683057433686 ] [ 0.027027523064342866 0.00689990101911728 0.03991154455728586 0.008764893772979988 0.011206552486300331 0.009957296058337043 ] [ 0.018415224608201542 0.027466516389329426 0.10494653617577047 0.011206552486300331 0.0038967061351752098 0.024989413462046566 ] [ 0.015140463277486218 0.03039936558382172 0.004411683057433686 0.009957296058337043 0.024989413462046566 0.007224168681753966 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 78214065574.10823 70398082354.76877 53484712033.8987 -3832942837.16568 2784756967.347082 3939873149.602228 ] [ 70398082354.76877 382361822572.5251 76911663517.58981 4731306624.669495 4011250456.213129 77751258833.0296 ] [ 53484712033.8987 76911663517.58981 232087352143.2766 17303413358.7877 -16997065278.10193 13450229937.1004 ] [ -3832942837.16568 4731306624.669495 17303413358.7877 50201379062.66873 10943730527.0047 119190797.2125672 ] [ 2784756967.347082 4011250456.213129 -16997065278.10193 10943730527.0047 34025442480.06041 -6042792223.978255 ] [ 3939873149.602228 77751258833.0296 13450229937.1004 119190797.2125672 -6042792223.978255 66021698249.65987 ] ] } "elasticity-matrix" { "source-value" [ [ 0.4881738040532281 0.43939027346197046 0.3338253182548168 -0.023923347697158457 0.0173810860250638 0.02459075421806472 ] [ 0.43939027346197046 2.38651480497577 0.48004484973189926 0.029530493475226568 0.02503625632865763 0.4852851915552655 ] [ 0.3338253182548168 0.48004484973189926 1.448575326404342 0.1079994123878037 -0.10608733804650664 0.08394973289764032 ] [ -0.023923347697158457 0.029530493475226568 0.1079994123878037 0.3133323655515716 0.06830539395550701 0.0007439304485235386 ] [ 0.0173810860250638 0.02503625632865763 -0.10608733804650664 0.06830539395550701 0.21237010975151288 -0.03771614281177667 ] [ 0.02459075421806472 0.4852851915552655 0.08394973289764032 0.0007439304485235386 -0.03771614281177667 0.4120750321315628 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 488173804.0532281 439390273.4619704 333825318.2548168 -23923347.69715846 17381086.0250638 24590754.21806472 ] [ 439390273.4619704 2386514804.97577 480044849.7318993 29530493.47522657 25036256.32865763 485285191.5552655 ] [ 333825318.2548168 480044849.7318993 1448575326.404342 107999412.3878037 -106087338.0465066 83949732.89764032 ] [ -23923347.69715846 29530493.47522657 107999412.3878037 313332365.5515716 68305393.95550701 743930.4485235385 ] [ 17381086.0250638 25036256.32865763 -106087338.0465066 68305393.95550701 212370109.7515129 -37716142.81177667 ] [ 24590754.21806472 485285191.5552655 83949732.89764032 743930.4485235385 -37716142.81177667 412075032.1315628 ] ] } "distance-to-isotropy" { "source-value" 1.7174764462419796 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_aP18_1_12a_6a" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 6.3061 "source-unit" "angstrom" "si-unit" "m" "si-value" 6.3061e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "alpha" "beta" "gamma" "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" ] } "parameter-values" { "source-value" [ 0.93905901 0.98499865 74.5657 116.6807 78.182 0.5726907 0.94786302 0.52198101 0.45619784 0.74770664 0.952866 0.31370219 0.85205554 0.26966112 0.55998797 0.19890198 0.098587858 0.87960276 0.86222709 0.044863561 0.41243546 0.14695703 0.7265492 0.78094076 0.47663845 0.45500322 0.0099214915 0.054948569 0.43599309 0.66872809 0.56672584 0.82631651 0.20966695 0.51830701 0.56211212 0.33452602 0.40790557 0.22173674 0.15114216 0.16771233 0.89240373 0.47202376 0.61431633 0.23025453 0.070363161 0.26356808 0.57372543 0.36939066 0.13205228 0.19977033 0.53535657 0.36202928 0.82426888 0.087997225 0.8250444 0.34522652 0.6160262 0.85404055 0.82041349 ] } "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_428819500909_002-and-MO_501246546792_000-1711747703-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 74.32353870145334 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 74323538701.45334 } } ]