[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Mg" "Sn" ] } "a" { "source-value" 8.2439 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.2439e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_137745321607_002-and-MO_935641703527_002-1711748595-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 98.95402265169544 39.985059905467075 33.5238953220407 ] "source-unit" "GPa" "source-expand-uncert-value" [ 0.00014007746838029379 0.00013895843680782099 0.004083234858536622 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 98954022651.69543 39985059905.46707 33523895322.0407 ] } "elasticity-matrix-raw" { "source-value" [ [ 98.95402265169544 39.985059905467075 39.985061179915924 3.2806606462490954e-06 -2.7290570907737716e-06 -3.3982511740896045e-05 ] [ 39.985059905467075 98.95402088250525 39.98506108070865 -6.048712055479388e-06 4.876299545519401e-06 -3.641338619389225e-05 ] [ 39.985061179915924 39.98506108070865 98.95401674868401 -8.408761523175719e-05 3.1539957145922036e-06 -1.7509336950674774e-06 ] [ 3.2806606462490954e-06 -6.048712055479388e-06 -8.408761523175719e-05 33.5238953220407 1.8482617438740653e-06 3.4048123230910695e-07 ] [ -2.7290570907737716e-06 4.876299545519401e-06 3.1539957145922036e-06 1.8482617438740653e-06 33.523890847026735 -3.490024045826421e-06 ] [ -3.3982511740896045e-05 -3.641338619389225e-05 -1.7509336950674774e-06 3.4048123230910695e-07 -3.490024045826421e-06 33.52396353468581 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 0.00014007746838029379 0.00013895843680782099 0.00011826908538366706 3.798201605425801e-05 4.6029586858306806e-05 5.905464109244842e-05 ] [ 0.00013895843680782099 0.000140783545765099 0.00017939949560795564 5.6913582685542105e-05 2.2053093586452817e-05 2.6891117059781645e-05 ] [ 0.00011826908538366706 0.00017939949560795564 8.260933976494642e-05 9.36715007115468e-05 9.864492934324427e-05 0.00010740606733013726 ] [ 3.798201605425801e-05 5.6913582685542105e-05 9.36715007115468e-05 0.004083234858536622 6.780376175155002e-06 1.2902654057380196e-05 ] [ 4.6029586858306806e-05 2.2053093586452817e-05 9.864492934324427e-05 6.780376175155002e-06 0.004117529352211017 3.62763253643344e-05 ] [ 5.905464109244842e-05 2.6891117059781645e-05 0.00010740606733013726 1.2902654057380196e-05 3.62763253643344e-05 0.0040403615900681325 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 98954022651.69543 39985059905.46707 39985061179.91592 3280.660646249095 -2729.057090773772 -33982.51174089604 ] [ 39985059905.46707 98954020882.50525 39985061080.70865 -6048.712055479388 4876.299545519401 -36413.38619389226 ] [ 39985061179.91592 39985061080.70865 98954016748.684 -84087.6152317572 3153.995714592204 -1750.933695067477 ] [ 3280.660646249095 -6048.712055479388 -84087.6152317572 33523895322.0407 1848.261743874065 340.4812323091069 ] [ -2729.057090773772 4876.299545519401 3153.995714592204 1848.261743874065 33523890847.02673 -3490.024045826421 ] [ -33982.51174089604 -36413.38619389226 -1750.933695067477 340.4812323091069 -3490.024045826421 33523963534.68581 ] ] } "elasticity-matrix" { "source-value" [ [ 0.6176224354234157 0.24956711629896153 0.24956711629896153 0.0 0.0 0.0 ] [ 0.24956711629896153 0.6176224354234157 0.24956711629896153 0.0 0.0 0.0 ] [ 0.24956711629896153 0.24956711629896153 0.6176224354234157 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 0.2092396985876721 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 0.2092396985876721 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 0.2092396985876721 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 617622435.4234157 249567116.2989615 249567116.2989615 0.0 0.0 0.0 ] [ 249567116.2989615 617622435.4234157 249567116.2989615 0.0 0.0 0.0 ] [ 249567116.2989615 249567116.2989615 617622435.4234157 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 209239698.5876721 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 209239698.5876721 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 209239698.5876721 ] ] } "distance-to-isotropy" { "source-value" 0.14064978396038452 } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "prototype-label" { "source-value" "A2B_cF24_227_c_b" } "stoichiometric-species" { "source-value" [ "Mg" "Sn" ] } "a" { "source-value" 8.2439 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.2439e-10 } "library-prototype-label" { "source-value" "A2B_cF24_227_d_a" } "short-name" { "source-value" [ "Cu2Mg Cubic Laves" ] } "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_137745321607_002-and-MO_935641703527_002-1711748595-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 59.64138051274294 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 59641380512.74294 } } ]