{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.634495 0.420446 ] [ 0 0.365505 0.579554 ] [ 0.5 0.134495 0.079554 ] [ 0.5 0.865505 0.920446 ] [ 0 0.788045 0.255438 ] [ 0 0.211955 0.744562 ] [ 0.5 0.288045 0.244562 ] [ 0.5 0.711955 0.755438 ] [ 0 0.923861 0.322979 ] [ 0 0.076139 0.677021 ] [ 0.5 0.423861 0.177021 ] [ 0.5 0.576139 0.822979 ] [ 0 0.319603 0.403198 ] [ 0 0.680397 0.596802 ] [ 0.5 0.819603 0.096802 ] [ 0.5 0.180397 0.903198 ] [ 0.295255 0.59846 0.290892 ] [ 0.295255 0.40154 0.709108 ] [ 0.204745 0.09846 0.209108 ] [ 0.204745 0.90154 0.790892 ] [ 0.704745 0.40154 0.709108 ] [ 0.704745 0.59846 0.290892 ] [ 0.795255 0.90154 0.790892 ] [ 0.795255 0.09846 0.209108 ] [ 0.281494 0.45034 0.348864 ] [ 0.281494 0.54966 0.651136 ] [ 0.218506 0.95034 0.151136 ] [ 0.218506 0.04966 0.848864 ] [ 0.718506 0.54966 0.651136 ] [ 0.718506 0.45034 0.348864 ] [ 0.781494 0.04966 0.848864 ] [ 0.781494 0.95034 0.151136 ] [ 0.294821 0.766976 0.513571 ] [ 0.294821 0.233024 0.486429 ] [ 0.205179 0.266976 0.986429 ] [ 0.205179 0.733024 0.013571 ] [ 0.705179 0.233024 0.486429 ] [ 0.705179 0.766976 0.513571 ] [ 0.794821 0.733024 0.013571 ] [ 0.794821 0.266976 0.986429 ] [ 0.318688 0.832833 0.419315 ] [ 0.318688 0.167167 0.580685 ] [ 0.181312 0.332833 0.080685 ] [ 0.181312 0.667167 0.919315 ] [ 0.681312 0.167167 0.580685 ] [ 0.681312 0.832833 0.419315 ] [ 0.818688 0.667167 0.919315 ] [ 0.818688 0.332833 0.080685 ] [ 0 0.520686 0.143847 ] [ 0 0.479314 0.856153 ] [ 0.5 0.020686 0.356153 ] [ 0.5 0.979314 0.643847 ] [ 0 0.36686 0.199412 ] [ 0 0.63314 0.800588 ] [ 0.5 0.86686 0.300588 ] [ 0.5 0.13314 0.699412 ] [ 0 0.166451 0.294481 ] [ 0 0.833549 0.705519 ] [ 0.5 0.666451 0.205519 ] [ 0.5 0.333549 0.794481 ] [ 0 0.771146 0.118968 ] [ 0 0.228854 0.881032 ] [ 0.5 0.271146 0.381032 ] [ 0.5 0.728854 0.618968 ] [ 0 0.810267 0.317436 ] [ 0 0.189733 0.682564 ] [ 0.5 0.310267 0.182564 ] [ 0.5 0.689733 0.817436 ] [ 0 0.399442 0.4479 ] [ 0 0.600558 0.5521 ] [ 0.5 0.899442 0.0521 ] [ 0.5 0.100558 0.9479 ] [ 0.212025 0.54206 0.330616 ] [ 0.212025 0.45794 0.669384 ] [ 0.287975 0.04206 0.169384 ] [ 0.287975 0.95794 0.830616 ] [ 0.787975 0.45794 0.669384 ] [ 0.787975 0.54206 0.330616 ] [ 0.712025 0.95794 0.830616 ] [ 0.712025 0.04206 0.169384 ] [ 0.228246 0.786137 0.459734 ] [ 0.228246 0.213863 0.540266 ] [ 0.271754 0.286137 0.040266 ] [ 0.271754 0.713863 0.959734 ] [ 0.771754 0.213863 0.540266 ] [ 0.771754 0.786137 0.459734 ] [ 0.728246 0.713863 0.959734 ] [ 0.728246 0.286137 0.040266 ] [ 0 0.407046 0.140474 ] [ 0 0.592954 0.859526 ] [ 0.5 0.907046 0.359526 ] [ 0.5 0.092954 0.640474 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "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" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 7.24935022 "source-unit" "angstrom" } "b" { "source-value" 8.70099538 "source-unit" "angstrom" } "c" { "source-value" 15.66861061 "source-unit" "angstrom" } }