{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3" } "basis-atom-coordinates" { "source-value" [ [ 0.059557 0.425191 0.508126 ] [ 0.726223 0.758524 0.841459 ] [ 0.39289 0.091857 0.174793 ] [ 0.426237 0.366904 0.503793 ] [ 0.092903 0.700237 0.837126 ] [ 0.75957 0.03357 0.17046 ] [ 0.160527 0.264921 0.503032 ] [ 0.827194 0.598254 0.836366 ] [ 0.493861 0.931587 0.169699 ] [ 0.897483 0.160218 0.501871 ] [ 0.56415 0.493551 0.835204 ] [ 0.230817 0.826885 0.168537 ] [ 0.262735 0.102517 0.501871 ] [ 0.929401 0.43585 0.835204 ] [ 0.596068 0.769183 0.168537 ] [ 0.633096 0.059333 0.503793 ] [ 0.299763 0.392666 0.837126 ] [ 0.96643 0.725999 0.17046 ] [ 0 0 0.536289 ] [ 0.666667 0.333333 0.869622 ] [ 0.333333 0.666667 0.202955 ] [ 0.365634 0.940443 0.508126 ] [ 0.032301 0.273777 0.841459 ] [ 0.698967 0.60711 0.174793 ] [ 0.735079 0.895606 0.503032 ] [ 0.401746 0.22894 0.836366 ] [ 0.068413 0.562273 0.169699 ] [ 0.104394 0.839473 0.503032 ] [ 0.77106 0.172806 0.836366 ] [ 0.437727 0.506139 0.169699 ] [ 0.839782 0.737265 0.501871 ] [ 0.506449 0.070599 0.835204 ] [ 0.173115 0.403932 0.168537 ] [ 0.574809 0.634366 0.508126 ] [ 0.241476 0.967699 0.841459 ] [ 0.908143 0.301033 0.174793 ] [ 0.940667 0.573763 0.503793 ] [ 0.607334 0.907097 0.837126 ] [ 0.274 0.24043 0.17046 ] [ 0.01646 0.144521 0.181205 ] [ 0.683126 0.477854 0.514538 ] [ 0.349793 0.811187 0.847872 ] [ 0.142671 0.126564 0.825328 ] [ 0.809337 0.459897 0.158661 ] [ 0.476004 0.79323 0.491994 ] [ 0.128061 0.98354 0.181205 ] [ 0.794728 0.316874 0.514538 ] [ 0.461394 0.650207 0.847872 ] [ 0.873436 0.016107 0.825328 ] [ 0.540103 0.34944 0.158661 ] [ 0.20677 0.682774 0.491994 ] [ 0.855479 0.871939 0.181205 ] [ 0.522146 0.205272 0.514538 ] [ 0.188813 0.538606 0.847872 ] [ 0.983893 0.857329 0.825328 ] [ 0.65056 0.190663 0.158661 ] [ 0.317226 0.523996 0.491994 ] [ 0.221641 0.47612 0.668759 ] [ 0.888308 0.809453 0.002092 ] [ 0.554974 0.142786 0.335426 ] [ 0.177894 0.402357 0.418384 ] [ 0.844561 0.73569 0.751717 ] [ 0.511227 0.069024 0.08505 ] [ 0.302051 0.387093 0.574287 ] [ 0.968718 0.720426 0.907621 ] [ 0.635384 0.05376 0.240954 ] [ 0.919691 0.30372 0.430372 ] [ 0.586357 0.637053 0.763706 ] [ 0.253024 0.970386 0.097039 ] [ 0.475391 0.246016 0.323986 ] [ 0.142058 0.57935 0.657319 ] [ 0.808724 0.912683 0.990653 ] [ 0.284935 0.248324 0.413987 ] [ 0.951601 0.581658 0.74732 ] [ 0.618268 0.914991 0.080654 ] [ 0.037407 0.280996 0.587641 ] [ 0.704074 0.61433 0.920974 ] [ 0.37074 0.947663 0.254307 ] [ 0.753984 0.229375 0.323986 ] [ 0.42065 0.562708 0.657319 ] [ 0.087317 0.896041 0.990653 ] [ 0.899155 0.169057 0.261677 ] [ 0.565821 0.50239 0.59501 ] [ 0.232488 0.835724 0.928343 ] [ 0.165934 0.268372 0.74639 ] [ 0.832601 0.601705 0.079723 ] [ 0.499267 0.935038 0.413056 ] [ 0.396965 0.217948 0.590125 ] [ 0.063632 0.551281 0.923459 ] [ 0.730298 0.884615 0.256792 ] [ 0.017585 0.136794 0.420491 ] [ 0.684252 0.470127 0.753824 ] [ 0.350918 0.803461 0.087157 ] [ 0.125212 0.110475 0.23815 ] [ 0.791879 0.443808 0.571484 ] [ 0.458546 0.777142 0.904817 ] [ 0.782052 0.179017 0.590125 ] [ 0.448719 0.51235 0.923459 ] [ 0.115385 0.845684 0.256792 ] [ 0.269902 0.100845 0.261677 ] [ 0.936569 0.434179 0.59501 ] [ 0.603236 0.767512 0.928343 ] [ 0.151093 0.13203 0.582723 ] [ 0.817759 0.465364 0.916056 ] [ 0.484426 0.798697 0.24939 ] [ 0.384029 0.080309 0.430372 ] [ 0.050696 0.413643 0.763706 ] [ 0.717362 0.746976 0.097039 ] [ 0.889525 0.014737 0.23815 ] [ 0.556192 0.348071 0.571484 ] [ 0.222858 0.681404 0.904817 ] [ 0.751676 0.036611 0.413987 ] [ 0.418342 0.369944 0.74732 ] [ 0.085009 0.703277 0.080654 ] [ 0.013047 0.106626 0.726842 ] [ 0.679713 0.439959 0.060175 ] [ 0.34638 0.773293 0.393509 ] [ 0.119209 0.982415 0.420491 ] [ 0.785876 0.315748 0.753824 ] [ 0.452542 0.649082 0.087157 ] [ 0.86797 0.019062 0.582723 ] [ 0.534636 0.352395 0.916056 ] [ 0.201303 0.685729 0.24939 ] [ 0.985263 0.874788 0.23815 ] [ 0.651929 0.208121 0.571484 ] [ 0.318596 0.541454 0.904817 ] [ 0.243589 0.962593 0.587641 ] [ 0.910256 0.295926 0.920974 ] [ 0.576922 0.629259 0.254307 ] [ 0.09358 0.986953 0.726842 ] [ 0.760246 0.320287 0.060175 ] [ 0.426913 0.65362 0.393509 ] [ 0.612907 0.914958 0.574287 ] [ 0.279574 0.248291 0.907621 ] [ 0.94624 0.581625 0.240954 ] [ 0 0 0.917506 ] [ 0.666667 0.333333 0.25084 ] [ 0.333333 0.666667 0.584173 ] [ 0.863206 0.880791 0.420491 ] [ 0.529873 0.214124 0.753824 ] [ 0.196539 0.547458 0.087157 ] [ 0.731628 0.897562 0.74639 ] [ 0.398295 0.230896 0.079723 ] [ 0.064962 0.564229 0.413056 ] [ 0.224463 0.822106 0.418384 ] [ 0.89113 0.155439 0.751717 ] [ 0.557796 0.488773 0.08505 ] [ 0.893374 0.90642 0.726842 ] [ 0.560041 0.239754 0.060175 ] [ 0.226707 0.573087 0.393509 ] [ 0.980938 0.848907 0.582723 ] [ 0.647605 0.182241 0.916056 ] [ 0.314271 0.515574 0.24939 ] [ 0.597643 0.775537 0.418384 ] [ 0.26431 0.10887 0.751717 ] [ 0.930976 0.442204 0.08505 ] [ 0.830943 0.730098 0.261677 ] [ 0.49761 0.063431 0.59501 ] [ 0.164276 0.396764 0.928343 ] [ 0.102438 0.834066 0.74639 ] [ 0.769104 0.167399 0.079723 ] [ 0.435771 0.500733 0.413056 ] [ 0.254479 0.778359 0.668759 ] [ 0.921145 0.111692 0.002092 ] [ 0.587812 0.445026 0.335426 ] [ 0.963389 0.715065 0.413987 ] [ 0.630056 0.048399 0.74732 ] [ 0.296723 0.381732 0.080654 ] [ 0.719004 0.756411 0.587641 ] [ 0.38567 0.089744 0.920974 ] [ 0.052337 0.423078 0.254307 ] [ 0.52388 0.745521 0.668759 ] [ 0.190547 0.078855 0.002092 ] [ 0.857214 0.412188 0.335426 ] [ 0.085042 0.697949 0.574287 ] [ 0.751709 0.031282 0.907621 ] [ 0.418375 0.364616 0.240954 ] [ 0.69628 0.615971 0.430372 ] [ 0.362947 0.949304 0.763706 ] [ 0.029614 0.282638 0.097039 ] [ 0.820983 0.603035 0.590125 ] [ 0.48765 0.936368 0.923459 ] [ 0.154316 0.269702 0.256792 ] [ 0.770625 0.524609 0.323986 ] [ 0.437292 0.857942 0.657319 ] [ 0.103959 0.191276 0.990653 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "Y" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 17.0868824608 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }