[ { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/elastic-constants-isothermal-npt" "instance-id" 1 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_cF408_227_efgh_aeg" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.2644 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.32644e-09 } "parameter-names" { "source-value" [ "x2" "x3" "x4" "x5" "z5" "x6" "z6" "y7" ] } "parameter-values" { "source-value" [ 0.79873033 0.71648089 0.69577696 0.52507282 0.59271127 0.32084551 0.67305483 0.31698228 ] } "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_165801211438_002-and-MO_959249795837_003-1711748659-tr:2" ] } "elastic-constants-names" { "source-value" [ "c11" "c12" "c44" ] } "elastic-constants-values" { "source-value" [ 498.1682019205352 990.5120974789229 452.9540902221249 ] "source-unit" "GPa" "source-expand-uncert-value" [ 3467.949507899073 3045.0959653146692 493.0521555947542 ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ 498168201920.5352 990512097478.9229 452954090222.1249 ] } "elasticity-matrix-raw" { "source-value" [ [ 498.1682019205352 990.5120974789229 -1011.3163793305064 -166.51099970080725 -679.7579986987668 -838.3222685057146 ] [ 990.5120974789229 1538.3557531765045 -638.6436203899506 -167.7117552926286 -149.15637915690837 142.80265847192672 ] [ -1011.3163793305064 -638.6436203899506 -367.93639451000155 -337.528399187114 801.8051660169067 24.62181908560389 ] [ -166.51099970080725 -167.7117552926286 -337.528399187114 452.9540902221249 -70.83757939403353 -108.3513741100091 ] [ -679.7579986987668 -149.15637915690837 801.8051660169067 -70.83757939403353 385.02711592658363 -279.9782898361678 ] [ -838.3222685057146 142.80265847192672 24.62181908560389 -108.3513741100091 -279.9782898361678 -869.9425450100817 ] ] "source-unit" "GPa" "source-expand-uncert-value" [ [ 3467.949507899073 3045.0959653146692 3154.4989458638734 3822.164938738262 1926.802927922157 1721.7118426587178 ] [ 3045.0959653146692 2641.568220172188 5124.142643968594 1000.1034190507007 728.0688642604555 1556.2250889631396 ] [ 3154.4989458638734 5124.142643968594 4385.342174545287 2480.9476142731723 1463.6382070661825 1519.450817436963 ] [ 3822.164938738262 1000.1034190507007 2480.9476142731723 493.0521555947542 1468.8853499563768 1001.1014970430626 ] [ 1926.802927922157 728.0688642604555 1463.6382070661825 1468.8853499563768 556.0083607912501 1844.4246583486783 ] [ 1721.7118426587178 1556.2250889631396 1519.450817436963 1001.1014970430626 1844.4246583486783 2213.3778015077146 ] ] "uncert-lev-of-confid" 95.0 "si-unit" "kg / m s^2" "si-value" [ [ 498168201920.5352 990512097478.9229 -1011316379330.506 -166510999700.8073 -679757998698.7667 -838322268505.7146 ] [ 990512097478.9229 1538355753176.505 -638643620389.9506 -167711755292.6286 -149156379156.9084 142802658471.9267 ] [ -1011316379330.506 -638643620389.9506 -367936394510.0015 -337528399187.114 801805166016.9067 24621819085.60389 ] [ -166510999700.8073 -167711755292.6286 -337528399187.114 452954090222.1249 -70837579394.03352 -108351374110.0091 ] [ -679757998698.7667 -149156379156.9084 801805166016.9067 -70837579394.03352 385027115926.5836 -279978289836.1678 ] [ -838322268505.7146 142802658471.9267 24621819085.60389 -108351374110.0091 -279978289836.1678 -869942545010.0818 ] ] } "elasticity-matrix" { "source-value" [ [ 3.109321378511874 6.182290295712464 6.182290295712464 0.0 0.0 0.0 ] [ 6.182290295712464 3.109321378511874 6.182290295712464 0.0 0.0 0.0 ] [ 6.182290295712464 6.182290295712464 3.109321378511874 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 2.827117087727541 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 2.827117087727541 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 2.827117087727541 ] ] "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" [ [ 3109321378.511874 6182290295.712464 6182290295.712464 0.0 0.0 0.0 ] [ 6182290295.712464 3109321378.511874 6182290295.712464 0.0 0.0 0.0 ] [ 6182290295.712464 6182290295.712464 3109321378.511874 0.0 0.0 0.0 ] [ 0.0 0.0 0.0 2827117087.727541 0.0 0.0 ] [ 0.0 0.0 0.0 0.0 2827117087.727541 0.0 ] [ 0.0 0.0 0.0 0.0 0.0 2827117087.727541 ] ] } } { "property-id" "tag:staff@noreply.openkim.org,2024-07-10:property/bulk-modulus-isothermal-npt" "instance-id" 2 "disclaimer" "Elastic constants calculation had an uncertainty or deviation from material symmetry greater than 1%.\nSee pipeline.stdout for calculation details." "prototype-label" { "source-value" "A2B_cF408_227_efgh_aeg" } "stoichiometric-species" { "source-value" [ "O" "Si" ] } "a" { "source-value" 13.2644 "source-unit" "angstrom" "si-unit" "m" "si-value" 1.32644e-09 } "parameter-names" { "source-value" [ "x2" "x3" "x4" "x5" "z5" "x6" "z6" "y7" ] } "parameter-values" { "source-value" [ 0.79873033 0.71648089 0.69577696 0.52507282 0.59271127 0.32084551 0.67305483 0.31698228 ] } "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_165801211438_002-and-MO_959249795837_003-1711748659-tr:2" ] } "isothermal-bulk-modulus" { "source-value" 9518.537038872226 "source-unit" "GPa" "si-unit" "kg / m s^2" "si-value" 9518537038872.227 } } ]