[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_hP36_162_2ijk_l" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 11.7635 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.17635e-09 } "parameter-names" { "source-value" [ "c/a" "x1" "x2" "x3" "x4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.38598206 0.1898732 0.4182399 0.24905596 0.61587945 0.32563809 0.53498665 0.84867849 0.22026417 ] } "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_829448869064_002-and-SM_886641404623_000-1711749639-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c13" "c14" "c33" "c44" ] } "elastic-constants-values" { "source-value" [ 42090.60372401874 -1317.233022132089 6149.881596855188 11.288809890571448 182.61790977295857 356.13024406298837 ] "source-unit" "GPa" "source-expand-uncert-value" [ 28433.369810727338 5611.42300051206 6321.875694851418 242.7382372049625 103.57761295596329 981.6018434636969 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 42090603724018.74 -1317233022132.089 6149881596855.188 11288809890.57145 182617909772.9586 356130244062.9883 ] } "elasticity-matrix-raw" { "source-value" [ [ 42090.60372401874 -1317.233022132089 6149.881596855188 11.288809890571448 829.8797165997692 -35.98220317869402 ] [ -1317.233022132089 26675.828978811587 -327.2448957173856 60.89433979807399 522.9859671824652 -7.8354938118429285 ] [ 6149.881596855188 -327.2448957173856 182.61790977295857 27.55607374786451 797.143634343937 296.05350384441005 ] [ 11.288809890571448 60.89433979807399 27.55607374786451 356.13024406298837 -7.2355781533952985 -418.45779142069085 ] [ 829.8797165997692 522.9859671824652 797.143634343937 -7.2355781533952985 3524.222556837757 -13.665429107827759 ] [ -35.98220317869402 -7.8354938118429285 296.05350384441005 -418.45779142069085 -13.665429107827759 -751.9378344661213 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 28433.369810727338 5611.42300051206 6321.875694851418 242.7382372049625 4980.8780411033995 41.4271204941675 ] [ 5611.42300051206 28776.116997424768 2593.8477666852937 555.2332139655205 7364.140919592301 161.30193440303145 ] [ 6321.875694851418 2593.8477666852937 103.57761295596329 718.0051774620748 725.313607946153 2547.6246260367793 ] [ 242.7382372049625 555.2332139655205 718.0051774620748 981.6018434636969 42.392408333424335 1155.6993067359044 ] [ 4980.8780411033995 7364.140919592301 725.313607946153 42.392408333424335 1398.6363490561987 635.29788757199 ] [ 41.4271204941675 161.30193440303145 2547.6246260367793 1155.6993067359044 635.29788757199 5056.598314108274 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 42090603724018.74 -1317233022132.089 6149881596855.188 11288809890.57145 829879716599.7692 -35982203178.69402 ] [ -1317233022132.089 26675828978811.59 -327244895717.3856 60894339798.07399 522985967182.4651 -7835493811.842929 ] [ 6149881596855.188 -327244895717.3856 182617909772.9586 27556073747.86451 797143634343.937 296053503844.41 ] [ 11288809890.57145 60894339798.07399 27556073747.86451 356130244062.9883 -7235578153.395299 -418457791420.6909 ] [ 829879716599.7692 522985967182.4651 797143634343.937 -7235578153.395299 3524222556837.757 -13665429107.82776 ] [ -35982203178.69402 -7835493811.842929 296053503844.41 -418457791420.6909 -13665429107.82776 -751937834466.1213 ] ] } "elasticity-matrix" { "source-value" [ [ 262.7088872573988 -8.221521928552217 38.38454210987316 0.07045920995236288 0.0 0.0 ] [ -8.221521928552217 262.7088872573988 38.38454210987316 -0.07045920995236288 0.0 0.0 ] [ 38.38454210987316 38.38454210987316 1.1398113503976464 0.0 0.0 0.0 ] [ 0.07045920995236288 -0.07045920995236288 0.0 2.222790168322174 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 2.222790168322174 0.07045920995236288 ] [ 0.0 0.0 0.0 0.0 0.07045920995236288 135.4652045929755 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 262708887257.3988 -8221521928.552217 38384542109.87316 70459209.95236288 0.0 0.0 ] [ -8221521928.552217 262708887257.3988 38384542109.87316 -70459209.95236288 0.0 0.0 ] [ 38384542109.87316 38384542109.87316 1139811350.397646 0.0 0.0 0.0 ] [ 70459209.95236288 -70459209.95236288 0.0 2222790168.322174 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 2222790168.322174 70459209.95236288 ] [ 0.0 0.0 0.0 0.0 70459209.95236288 135465204592.9755 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_hP36_162_2ijk_l" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 11.7635 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.17635e-09 } "parameter-names" { "source-value" [ "c/a" "x1" "x2" "x3" "x4" "z4" "x5" "y5" "z5" ] } "parameter-values" { "source-value" [ 0.38598206 0.1898732 0.4182399 0.24905596 0.61587945 0.32563809 0.53498665 0.84867849 0.22026417 ] } "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_829448869064_002-and-SM_886641404623_000-1711749639-tr:2" ] } "isothermal-bulk-modulus" { "source-value" -1081.2743542997644 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" -1081274354299.764 } } ]