[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cP12_205_c_a" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 4.8962 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8962e-10 } "parameter-names" { "source-value" [ "x2" ] } "parameter-values" { "source-value" [ 0.37709947 ] } "library-prototype-label" { "source-value" "AB2_cP12_205_a_c-001" } "short-name" { "source-value" [ "Pyrite" ] } "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_887144277034_002-and-MO_959249795837_003-1711749082-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 259.1199132864551 1542.631048988153 -500.69375658639876 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.00833865828239807 0.008376016375611212 0.001720102967978145 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 259119913286.4551 1542631048988.153 -500693756586.3987 ] } "elasticity-matrix-raw" { "source-value" [ [ 259.1199132864551 1542.631048988153 1542.6308716861276 0.001515401424808517 0.0012111388122192698 0.0006743169704613648 ] [ 1542.631048988153 259.1164549717099 1542.6308062213216 0.00014608061561366726 8.482102321619483e-05 -0.00011018395864568715 ] [ 1542.6308716861276 1542.6308062213216 259.11277281179406 0.001179570301595513 0.0004921819413273989 1.8265731208495678e-05 ] [ 0.001515401424808517 0.00014608061561366726 0.001179570301595513 -500.69375658639876 5.3978353706229566e-05 -3.5757822483820285e-05 ] [ 0.0012111388122192698 8.482102321619483e-05 0.0004921819413273989 5.3978353706229566e-05 -500.6919920321336 -5.028872527289961e-05 ] [ 0.0006743169704613648 -0.00011018395864568715 1.8265731208495678e-05 -3.5757822483820285e-05 -5.028872527289961e-05 -500.69420162890236 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.00833865828239807 0.008376016375611212 0.01663088580259169 0.0023603183639750646 0.007522974573635437 0.011010151426541022 ] [ 0.008376016375611212 0.011193178710350202 0.006223279685287453 0.0025969976529504517 0.0020219121110802616 0.00028268867336699586 ] [ 0.01663088580259169 0.006223279685287453 0.009369755934248054 0.0023860464555113996 0.0009455674826340442 0.0024594175035754515 ] [ 0.0023603183639750646 0.0025969976529504517 0.0023860464555113996 0.001720102967978145 0.001098637492072181 0.0004635393544648867 ] [ 0.007522974573635437 0.0020219121110802616 0.0009455674826340442 0.001098637492072181 0.0032908517127292498 0.0012007649715671568 ] [ 0.011010151426541022 0.00028268867336699586 0.0024594175035754515 0.0004635393544648867 0.0012007649715671568 0.0011870145345702421 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 259119913286.4551 1542631048988.153 1542630871686.128 1515401.424808517 1211138.81221927 674316.9704613648 ] [ 1542631048988.153 259116454971.7099 1542630806221.322 146080.6156136673 84821.02321619482 -110183.9586456871 ] [ 1542630871686.128 1542630806221.322 259112772811.7941 1179570.301595513 492181.9413273989 18265.73120849568 ] [ 1515401.424808517 146080.6156136673 1179570.301595513 -500693756586.3987 53978.35370622957 -35757.82248382029 ] [ 1211138.81221927 84821.02321619482 492181.9413273989 53978.35370622957 -500691992032.1336 -50288.72527289961 ] [ 674316.9704613648 -110183.9586456871 18265.73120849568 -35757.82248382029 -50288.72527289961 -500694201628.9023 ] ] } "elasticity-matrix" { "source-value" [ [ 1.617299303475488 9.62834577013042 9.62834577013042 0.0 0.0 0.0 ] [ 9.62834577013042 1.617299303475488 9.62834577013042 0.0 0.0 0.0 ] [ 9.62834577013042 9.62834577013042 1.617299303475488 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -3.1250846510067785 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -3.1250846510067785 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -3.1250846510067785 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 1617299303.475488 9628345770.130419 9628345770.130419 0.0 0.0 0.0 ] [ 9628345770.130419 1617299303.475488 9628345770.130419 0.0 0.0 0.0 ] [ 9628345770.130419 9628345770.130419 1617299303.475488 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 -3125084651.006778 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 -3125084651.006778 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 -3125084651.006778 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cP12_205_c_a" } "stoichiometric-species" { "source-value" [ "S" "Zn" ] } "a" { "source-value" 4.8962 "source-unit" "angstrom" "si-unit" "m" "si-value" 4.8962e-10 } "parameter-names" { "source-value" [ "x2" ] } "parameter-values" { "source-value" [ 0.37709947 ] } "library-prototype-label" { "source-value" "AB2_cP12_205_a_c-001" } "short-name" { "source-value" [ "Pyrite" ] } "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_887144277034_002-and-MO_959249795837_003-1711749082-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 1114.792732767288 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 1114792732767.288 } } ]