{ "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 0 0.14729 ] [ 0.666667 0.333333 0.977591 ] [ 0 0 0.850688 ] [ 0.666667 0.333333 0.480624 ] [ 0.333333 0.666667 0.310925 ] [ 0.666667 0.333333 0.184021 ] [ 0.333333 0.666667 0.813957 ] [ 0 0 0.644258 ] [ 0.333333 0.666667 0.517354 ] [ 0.374218 0.336482 0.084331 ] [ 0.663518 0.037736 0.084331 ] [ 0.962264 0.625782 0.084331 ] [ 0.046851 0.383928 0.917854 ] [ 0.337077 0.953149 0.917854 ] [ 0.616072 0.662923 0.917854 ] [ 0.040885 0.669816 0.417664 ] [ 0.330184 0.37107 0.417664 ] [ 0.62893 0.959115 0.417664 ] [ 0.713517 0.717261 0.251187 ] [ 0.003744 0.286483 0.251187 ] [ 0.282739 0.996256 0.251187 ] [ 0.707552 0.003149 0.750998 ] [ 0.996851 0.704403 0.750998 ] [ 0.295597 0.292448 0.750998 ] [ 0.380184 0.050595 0.584521 ] [ 0.670411 0.619816 0.584521 ] [ 0.949405 0.329589 0.584521 ] [ 0.545416 0.689265 0.972475 ] [ 0.143849 0.454584 0.972475 ] [ 0.226387 0.138718 0.100301 ] [ 0.310735 0.856151 0.972475 ] [ 0.520328 0.401848 0.132383 ] [ 0.299698 0.455051 0.078993 ] [ 0.544949 0.844648 0.078993 ] [ 0.861282 0.087669 0.100301 ] [ 0.155352 0.700302 0.078993 ] [ 0.059382 0.217886 0.897218 ] [ 0.114243 0.520699 0.866818 ] [ 0.406456 0.885757 0.866818 ] [ 0.598152 0.11848 0.132383 ] [ 0.88152 0.479672 0.132383 ] [ 0.912331 0.773613 0.100301 ] [ 0.842948 0.318641 0.922585 ] [ 0.158504 0.940618 0.897218 ] [ 0.475693 0.157052 0.922585 ] [ 0.681359 0.524307 0.922585 ] [ 0.479301 0.593544 0.866818 ] [ 0.683306 0.147037 0.02795 ] [ 0.782114 0.841496 0.897218 ] [ 0.852963 0.536268 0.02795 ] [ 0.463732 0.316694 0.02795 ] [ 0.212083 0.022599 0.305809 ] [ 0.810516 0.787917 0.305809 ] [ 0.893053 0.472051 0.433634 ] [ 0.977401 0.189484 0.305809 ] [ 0.186995 0.735181 0.465716 ] [ 0.966365 0.788384 0.412326 ] [ 0.211616 0.177981 0.412326 ] [ 0.527949 0.421002 0.433634 ] [ 0.822019 0.033635 0.412326 ] [ 0.726049 0.551219 0.230552 ] [ 0.78091 0.854032 0.200151 ] [ 0.073122 0.21909 0.200151 ] [ 0.264819 0.451813 0.465716 ] [ 0.548187 0.813005 0.465716 ] [ 0.578998 0.106947 0.433634 ] [ 0.509615 0.651974 0.255918 ] [ 0.82517 0.273951 0.230552 ] [ 0.142359 0.490385 0.255918 ] [ 0.348026 0.857641 0.255918 ] [ 0.145968 0.926878 0.200151 ] [ 0.349972 0.48037 0.361284 ] [ 0.448781 0.17483 0.230552 ] [ 0.51963 0.869602 0.361284 ] [ 0.130398 0.650028 0.361284 ] [ 0.87875 0.355932 0.639142 ] [ 0.477182 0.12125 0.639142 ] [ 0.55972 0.805384 0.766968 ] [ 0.644068 0.522818 0.639142 ] [ 0.853661 0.068515 0.799049 ] [ 0.633032 0.121717 0.745659 ] [ 0.878283 0.511314 0.745659 ] [ 0.194616 0.754336 0.766968 ] [ 0.488686 0.366968 0.745659 ] [ 0.392716 0.884553 0.563885 ] [ 0.447577 0.187366 0.533485 ] [ 0.739789 0.552423 0.533485 ] [ 0.931485 0.785147 0.799049 ] [ 0.214853 0.146339 0.799049 ] [ 0.245664 0.44028 0.766968 ] [ 0.176282 0.985308 0.589252 ] [ 0.491837 0.607284 0.563885 ] [ 0.809026 0.823718 0.589252 ] [ 0.014692 0.190974 0.589252 ] [ 0.812634 0.260211 0.533485 ] [ 0.016639 0.813704 0.694617 ] [ 0.115447 0.508163 0.563885 ] [ 0.186296 0.202935 0.694617 ] [ 0.797065 0.983361 0.694617 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.35838607 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }