{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.230938 0.464516 0.693159 ] [ 0.230938 0.035484 0.193159 ] [ 0.769062 0.964516 0.806841 ] [ 0.769062 0.535484 0.306841 ] [ 0.028794 0.408311 0.630882 ] [ 0.045157 0.648685 0.623599 ] [ 0.028794 0.091689 0.130882 ] [ 0.045157 0.851315 0.123599 ] [ 0.12697 0.217464 0.80666 ] [ 0.142096 0.097425 0.698935 ] [ 0.153585 0.630533 0.860747 ] [ 0.12697 0.282536 0.30666 ] [ 0.142096 0.402575 0.198935 ] [ 0.153585 0.869467 0.360747 ] [ 0.171114 0.302527 0.506461 ] [ 0.171114 0.197473 0.006461 ] [ 0.229197 0.827199 0.610991 ] [ 0.268755 0.539942 0.89549 ] [ 0.229197 0.672801 0.110991 ] [ 0.268755 0.960058 0.39549 ] [ 0.313933 0.996385 0.940722 ] [ 0.28854 0.232051 0.533421 ] [ 0.311589 0.020348 0.811232 ] [ 0.313933 0.503615 0.440722 ] [ 0.28854 0.267949 0.033421 ] [ 0.311589 0.479652 0.311232 ] [ 0.350725 0.75142 0.608628 ] [ 0.391173 0.840519 0.872477 ] [ 0.350725 0.74858 0.108628 ] [ 0.420674 0.0933 0.889482 ] [ 0.429112 0.450622 0.778403 ] [ 0.391173 0.659481 0.372477 ] [ 0.426419 0.276242 0.689066 ] [ 0.420674 0.4067 0.389482 ] [ 0.429112 0.049378 0.278403 ] [ 0.426419 0.223758 0.189066 ] [ 0.573581 0.776242 0.810934 ] [ 0.570888 0.950622 0.721597 ] [ 0.579326 0.5933 0.610518 ] [ 0.573581 0.723758 0.310934 ] [ 0.608827 0.340519 0.627523 ] [ 0.570888 0.549378 0.221597 ] [ 0.579326 0.9067 0.110518 ] [ 0.649275 0.25142 0.891372 ] [ 0.608827 0.159481 0.127523 ] [ 0.649275 0.24858 0.391372 ] [ 0.688411 0.520348 0.688768 ] [ 0.71146 0.732051 0.966579 ] [ 0.686067 0.496385 0.559278 ] [ 0.688411 0.979652 0.188768 ] [ 0.71146 0.767949 0.466579 ] [ 0.686067 0.003615 0.059278 ] [ 0.731245 0.039942 0.60451 ] [ 0.770803 0.327199 0.889009 ] [ 0.731245 0.460058 0.10451 ] [ 0.770803 0.172801 0.389009 ] [ 0.828886 0.802527 0.993539 ] [ 0.828886 0.697473 0.493539 ] [ 0.846415 0.130533 0.639253 ] [ 0.857904 0.597425 0.801065 ] [ 0.87303 0.717464 0.69334 ] [ 0.846415 0.369467 0.139253 ] [ 0.857904 0.902575 0.301065 ] [ 0.87303 0.782536 0.19334 ] [ 0.954843 0.148685 0.876401 ] [ 0.971206 0.908311 0.869118 ] [ 0.954843 0.351315 0.376401 ] [ 0.971206 0.591689 0.369118 ] [ 0.360019 0.985955 0.877573 ] [ 0.360019 0.514045 0.377573 ] [ 0.639981 0.485955 0.622427 ] [ 0.639981 0.014045 0.122427 ] [ 0.072465 0.524528 0.659488 ] [ 0.072465 0.975472 0.159488 ] [ 0.177641 0.185257 0.754643 ] [ 0.177641 0.314743 0.254643 ] [ 0.225299 0.60456 0.837138 ] [ 0.239755 0.349685 0.541975 ] [ 0.225299 0.89544 0.337138 ] [ 0.239755 0.150315 0.041975 ] [ 0.286436 0.744386 0.647217 ] [ 0.286436 0.755614 0.147217 ] [ 0.382711 0.361063 0.732648 ] [ 0.382711 0.138937 0.232648 ] [ 0.617289 0.861063 0.767352 ] [ 0.617289 0.638937 0.267352 ] [ 0.713564 0.244386 0.852783 ] [ 0.713564 0.255614 0.352783 ] [ 0.760245 0.849685 0.958025 ] [ 0.774701 0.10456 0.662862 ] [ 0.760245 0.650315 0.458025 ] [ 0.774701 0.39544 0.162862 ] [ 0.822359 0.685257 0.745357 ] [ 0.822359 0.814743 0.245357 ] [ 0.927535 0.024528 0.840512 ] [ 0.927535 0.475472 0.340512 ] [ 0.042731 0.696236 0.91055 ] [ 0.070864 0.298351 0.931345 ] [ 0.042731 0.803764 0.41055 ] [ 0.070864 0.201649 0.431345 ] [ 0.117544 0.955821 0.58999 ] [ 0.117544 0.544179 0.08999 ] [ 0.358403 0.444414 0.987243 ] [ 0.358403 0.055586 0.487243 ] [ 0.487709 0.619325 0.867488 ] [ 0.472265 0.752804 0.558675 ] [ 0.527735 0.252804 0.941325 ] [ 0.512291 0.119325 0.632512 ] [ 0.487709 0.880675 0.367488 ] [ 0.472265 0.747196 0.058675 ] [ 0.527735 0.247196 0.441325 ] [ 0.512291 0.380675 0.132512 ] [ 0.641597 0.944414 0.512757 ] [ 0.641597 0.555586 0.012757 ] [ 0.882456 0.455821 0.91001 ] [ 0.882456 0.044179 0.41001 ] [ 0.929136 0.798351 0.568655 ] [ 0.957269 0.196236 0.58945 ] [ 0.929136 0.701649 0.068655 ] [ 0.957269 0.303764 0.08945 ] ] } "species" { "source-value" [ "Al" "Al" "Al" "Al" "Ni" "Ni" "Ni" "Ni" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 12.67371116 "source-unit" "angstrom" } "b" { "source-value" 6.52850807 "source-unit" "angstrom" } "c" { "source-value" 12.81346435 "source-unit" "angstrom" } "beta" { "source-value" 94.67076984 "source-unit" "degree" } }