{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm2_1b" } "basis-atom-coordinates" { "source-value" [ [ 0 0.0559 0.846929 ] [ 0.5 0.170296 0.020179 ] [ 0 0.563636 0.899526 ] [ 0.5 0.173235 0.272463 ] [ 0.5 0.686994 0.22754 ] [ 0.5 0.186994 0.77246 ] [ 0 0.5559 0.153071 ] [ 0.5 0.188004 0.529199 ] [ 0 0.076588 0.355893 ] [ 0.5 0.673235 0.727537 ] [ 0 0.065119 0.605169 ] [ 0 0.576588 0.644107 ] [ 0 0.063636 0.100474 ] [ 0.5 0.688004 0.470801 ] [ 0.5 0.670296 0.979821 ] [ 0 0.565119 0.394831 ] [ 0 0.769934 0.058727 ] [ 0 0.789685 0.303284 ] [ 0 0.269934 0.941273 ] [ 0 0.786579 0.552412 ] [ 0 0.766073 0.808147 ] [ 0.5 0.453778 0.073883 ] [ 0.5 0.962716 0.680493 ] [ 0.5 0.984483 0.436765 ] [ 0 0.286579 0.447588 ] [ 0.5 0.484483 0.563235 ] [ 0.5 0.968928 0.181217 ] [ 0.5 0.953778 0.926117 ] [ 0 0.266073 0.191853 ] [ 0 0.289685 0.696716 ] [ 0.5 0.462716 0.319507 ] [ 0.5 0.468928 0.818783 ] [ 0 0.686386 0.33935 ] [ 0.5 0.834819 0.184469 ] [ 0.750523 0.609628 0.9416 ] [ 0.770427 0.753139 0.524903 ] [ 0.750523 0.109628 0.0584 ] [ 0.270465 0.507214 0.84494 ] [ 0 0.419681 0.439751 ] [ 0.5 0.017145 0.23407 ] [ 0.5 0.351296 0.558242 ] [ 0.729784 0.020799 0.410332 ] [ 0.249933 0.117772 0.808435 ] [ 0.729545 0.974103 0.896546 ] [ 0.770069 0.250898 0.970708 ] [ 0 0.895493 0.077702 ] [ 0.5 0.563761 0.282316 ] [ 0.5 0.826861 0.94391 ] [ 0.729784 0.520799 0.589668 ] [ 0.750067 0.617772 0.191565 ] [ 0 0.720661 0.861404 ] [ 0 0.229968 0.396232 ] [ 0.770624 0.226557 0.217613 ] [ 0.750067 0.117772 0.808435 ] [ 0.729955 0.967855 0.649747 ] [ 0.229376 0.226557 0.217613 ] [ 0 0.903348 0.333327 ] [ 0.5 0.347752 0.290605 ] [ 0.5 0.334819 0.815531 ] [ 0.5 0.517145 0.76593 ] [ 0.770624 0.726557 0.782387 ] [ 0.5 0.032067 0.971909 ] [ 0.5 0.063761 0.717684 ] [ 0.729535 0.507214 0.84494 ] [ 0.270216 0.520799 0.589668 ] [ 0.229573 0.753139 0.524903 ] [ 0.229931 0.250898 0.970708 ] [ 0.770191 0.785412 0.272417 ] [ 0 0.400198 0.189713 ] [ 0.250148 0.126493 0.314583 ] [ 0.729545 0.474103 0.103454 ] [ 0.270216 0.020799 0.410332 ] [ 0.5 0.035288 0.489051 ] [ 0.729535 0.007214 0.15506 ] [ 0 0.395493 0.922298 ] [ 0.770427 0.253139 0.475097 ] [ 0 0.690566 0.104096 ] [ 0 0.403348 0.666673 ] [ 0 0.900198 0.810287 ] [ 0.249933 0.617772 0.191565 ] [ 0.749852 0.626493 0.685417 ] [ 0.5 0.847752 0.709395 ] [ 0.5 0.851296 0.441758 ] [ 0.229809 0.785412 0.272417 ] [ 0.5 0.326861 0.05609 ] [ 0.229376 0.726557 0.782387 ] [ 0.770069 0.750898 0.029292 ] [ 0.229931 0.750898 0.029292 ] [ 0.249477 0.609628 0.9416 ] [ 0 0.729968 0.603768 ] [ 0.250223 0.136462 0.570106 ] [ 0 0.186386 0.66065 ] [ 0.249477 0.109628 0.0584 ] [ 0 0.190566 0.895904 ] [ 0 0.220661 0.138596 ] [ 0.229809 0.285412 0.727583 ] [ 0.270455 0.474103 0.103454 ] [ 0.729955 0.467855 0.350253 ] [ 0.749777 0.636462 0.429894 ] [ 0.749852 0.126493 0.314583 ] [ 0 0.919681 0.560249 ] [ 0.270465 0.007214 0.15506 ] [ 0.229573 0.253139 0.475097 ] [ 0.749777 0.136462 0.570106 ] [ 0.270455 0.974103 0.896546 ] [ 0.250223 0.636462 0.429894 ] [ 0.770191 0.285412 0.727583 ] [ 0.270045 0.467855 0.350253 ] [ 0.270045 0.967855 0.649747 ] [ 0.250148 0.626493 0.685417 ] [ 0.5 0.532067 0.028091 ] [ 0.5 0.535288 0.510949 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "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" "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" "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" 5.31646026 "source-unit" "angstrom" } "b" { "source-value" 11.10796948 "source-unit" "angstrom" } "c" { "source-value" 26.4142751 "source-unit" "angstrom" } }