{ "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" [ [ 0.265236 0.602952 0.29703 ] [ 0.734764 0.102952 0.20297 ] [ 0.734764 0.397048 0.70297 ] [ 0.265236 0.897048 0.79703 ] [ 0.841344 0.357437 0.960687 ] [ 0.158656 0.857437 0.539313 ] [ 0.158656 0.642563 0.039313 ] [ 0.841344 0.142563 0.460687 ] [ 0.162229 0.604005 0.868051 ] [ 0.837771 0.104005 0.631949 ] [ 0.837771 0.395995 0.131949 ] [ 0.162229 0.895995 0.368051 ] [ 0.01823 0.631178 0.750732 ] [ 0.98177 0.131178 0.749268 ] [ 0.98177 0.368822 0.249268 ] [ 0.01823 0.868822 0.250732 ] [ 0.56524 0.486822 0.860579 ] [ 0.43476 0.986822 0.639421 ] [ 0.43476 0.513178 0.139421 ] [ 0.56524 0.013178 0.360579 ] [ 0.454127 0.613521 0.914333 ] [ 0.545873 0.113521 0.585667 ] [ 0.545873 0.386479 0.085667 ] [ 0.454127 0.886479 0.414333 ] [ 0.665622 0.616329 0.963505 ] [ 0.334378 0.116329 0.536495 ] [ 0.334378 0.383671 0.036495 ] [ 0.665622 0.883671 0.463505 ] [ 0.391253 0.454787 0.20615 ] [ 0.608747 0.954787 0.29385 ] [ 0.608747 0.545213 0.79385 ] [ 0.391253 0.045213 0.70615 ] [ 0.139232 0.344826 0.819681 ] [ 0.860768 0.844826 0.680319 ] [ 0.860768 0.655174 0.180319 ] [ 0.139232 0.155174 0.319681 ] [ 0.544142 0.692657 0.756247 ] [ 0.455858 0.192657 0.743753 ] [ 0.455858 0.307343 0.243753 ] [ 0.544142 0.807343 0.256247 ] [ 0.597099 0.804479 0.675783 ] [ 0.402901 0.304479 0.824217 ] [ 0.402901 0.195521 0.324217 ] [ 0.597099 0.695521 0.175783 ] [ 0.931451 0.684187 0.444504 ] [ 0.068549 0.184187 0.055496 ] [ 0.068549 0.315813 0.555496 ] [ 0.931451 0.815813 0.944504 ] [ 0.240332 0.718104 0.541268 ] [ 0.759668 0.218104 0.958732 ] [ 0.759668 0.281896 0.458732 ] [ 0.240332 0.781896 0.041268 ] [ 0.139044 0.753925 0.443195 ] [ 0.860956 0.253925 0.056805 ] [ 0.860956 0.246075 0.556805 ] [ 0.139044 0.746075 0.943195 ] [ 0.774633 0.572037 0.287034 ] [ 0.225367 0.072037 0.212966 ] [ 0.225367 0.427963 0.712966 ] [ 0.774633 0.927963 0.787034 ] [ 0.590011 0.734932 0.775454 ] [ 0.409989 0.234932 0.724546 ] [ 0.409989 0.265068 0.224546 ] [ 0.590011 0.765068 0.275454 ] [ 0.138789 0.887131 0.264826 ] [ 0.861211 0.387131 0.235174 ] [ 0.861211 0.112869 0.735174 ] [ 0.138789 0.612869 0.764826 ] [ 0.027489 0.790055 0.530904 ] [ 0.972511 0.290055 0.969096 ] [ 0.972511 0.209945 0.469096 ] [ 0.027489 0.709945 0.030904 ] [ 0.997204 0.701171 0.371815 ] [ 0.002796 0.201171 0.128185 ] [ 0.002796 0.298829 0.628185 ] [ 0.997204 0.798829 0.871815 ] [ 0.560276 0.737032 0.378439 ] [ 0.439724 0.237032 0.121561 ] [ 0.439724 0.262968 0.621561 ] [ 0.560276 0.762968 0.878439 ] [ 0.618761 0.602196 0.343904 ] [ 0.381239 0.102196 0.156096 ] [ 0.381239 0.397804 0.656096 ] [ 0.618761 0.897804 0.843904 ] [ 0.386749 0.497712 0.221777 ] [ 0.613251 0.997712 0.278223 ] [ 0.613251 0.502288 0.778223 ] [ 0.386749 0.002288 0.721777 ] [ 0.811001 0.616765 0.146251 ] [ 0.188999 0.116765 0.353749 ] [ 0.188999 0.383235 0.853749 ] [ 0.811001 0.883235 0.646251 ] [ 0.949003 0.581509 0.388642 ] [ 0.050997 0.081509 0.111358 ] [ 0.050997 0.418491 0.611358 ] [ 0.949003 0.918491 0.888642 ] [ 0.627768 0.736577 0.15605 ] [ 0.372232 0.236577 0.34395 ] [ 0.372232 0.263423 0.84395 ] [ 0.627768 0.763423 0.65605 ] [ 0.340768 0.689031 0.324759 ] [ 0.659232 0.189031 0.175241 ] [ 0.659232 0.310969 0.675241 ] [ 0.340768 0.810969 0.824759 ] [ 0.572962 0.614496 0.877467 ] [ 0.427038 0.114496 0.622533 ] [ 0.427038 0.385504 0.122533 ] [ 0.572962 0.885504 0.377467 ] [ 0.236857 0.607347 0.057043 ] [ 0.763143 0.107347 0.442957 ] [ 0.763143 0.392653 0.942957 ] [ 0.236857 0.892653 0.557043 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "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" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 7.33744847 "source-unit" "angstrom" } "b" { "source-value" 22.94113338 "source-unit" "angstrom" } "c" { "source-value" 9.55327408 "source-unit" "angstrom" } "beta" { "source-value" 98.21186143 "source-unit" "degree" } }