{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Fddd" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.955024 0.75 ] [ 0.044315 0.75 0.75 ] [ 0.794315 0 0 ] [ 0 0.205024 0 ] [ 0.25 0.544976 0.75 ] [ 0.455685 0.75 0.75 ] [ 0.205685 0 0 ] [ 0 0.794976 0 ] [ 0.25 0.455024 0.25 ] [ 0.044315 0.25 0.25 ] [ 0.794315 0.5 0.5 ] [ 0 0.705024 0.5 ] [ 0.25 0.044976 0.25 ] [ 0.455685 0.25 0.25 ] [ 0.205685 0.5 0.5 ] [ 0 0.294976 0.5 ] [ 0.75 0.955024 0.25 ] [ 0.544315 0.75 0.25 ] [ 0.294315 0 0.5 ] [ 0.5 0.205024 0.5 ] [ 0.75 0.544976 0.25 ] [ 0.955685 0.75 0.25 ] [ 0.705685 0 0.5 ] [ 0.5 0.794976 0.5 ] [ 0.75 0.455024 0.75 ] [ 0.544315 0.25 0.75 ] [ 0.294315 0.5 0 ] [ 0.5 0.705024 0 ] [ 0.75 0.044976 0.75 ] [ 0.955685 0.25 0.75 ] [ 0.705685 0.5 0 ] [ 0.5 0.294976 0 ] [ 0.375 0.125 0.875 ] [ 0.625 0.875 0.875 ] [ 0.125 0.625 0.125 ] [ 0.375 0.875 0.125 ] [ 0.375 0.625 0.375 ] [ 0.625 0.375 0.375 ] [ 0.125 0.125 0.625 ] [ 0.375 0.375 0.625 ] [ 0.875 0.125 0.375 ] [ 0.125 0.875 0.375 ] [ 0.625 0.625 0.625 ] [ 0.875 0.875 0.625 ] [ 0.875 0.625 0.875 ] [ 0.125 0.375 0.875 ] [ 0.625 0.125 0.125 ] [ 0.875 0.375 0.125 ] [ 0.597754 0.905679 0.08685 ] [ 0.347754 0.155679 0.66315 ] [ 0.402246 0.905679 0.91315 ] [ 0.097754 0.594321 0.91315 ] [ 0.152246 0.155679 0.83685 ] [ 0.847754 0.844321 0.83685 ] [ 0.902246 0.594321 0.08685 ] [ 0.652246 0.844321 0.66315 ] [ 0.597754 0.405679 0.58685 ] [ 0.347754 0.655679 0.16315 ] [ 0.402246 0.405679 0.41315 ] [ 0.097754 0.094321 0.41315 ] [ 0.152246 0.655679 0.33685 ] [ 0.847754 0.344321 0.33685 ] [ 0.902246 0.094321 0.58685 ] [ 0.652246 0.344321 0.16315 ] [ 0.097754 0.905679 0.58685 ] [ 0.847754 0.155679 0.16315 ] [ 0.902246 0.905679 0.41315 ] [ 0.597754 0.594321 0.41315 ] [ 0.652246 0.155679 0.33685 ] [ 0.347754 0.844321 0.33685 ] [ 0.402246 0.594321 0.58685 ] [ 0.152246 0.844321 0.16315 ] [ 0.097754 0.405679 0.08685 ] [ 0.847754 0.655679 0.66315 ] [ 0.902246 0.405679 0.91315 ] [ 0.597754 0.094321 0.91315 ] [ 0.652246 0.655679 0.83685 ] [ 0.347754 0.344321 0.83685 ] [ 0.402246 0.094321 0.08685 ] [ 0.152246 0.344321 0.66315 ] [ 0 0 0 ] [ 0.25 0.75 0.75 ] [ 0 0.5 0.5 ] [ 0.25 0.25 0.25 ] [ 0.5 0 0.5 ] [ 0.75 0.75 0.25 ] [ 0.5 0.5 0 ] [ 0.75 0.25 0.75 ] [ 0.110319 0.975419 0.650728 ] [ 0.931574 0.932138 0.057395 ] [ 0.65707 0.902286 0.013498 ] [ 0.40707 0.152286 0.736502 ] [ 0.34293 0.902286 0.986502 ] [ 0.276041 0.087878 0.651384 ] [ 0.068426 0.932138 0.942605 ] [ 0.068426 0.067862 0.057395 ] [ 0.776041 0.912122 0.848616 ] [ 0.15707 0.597714 0.986502 ] [ 0.860319 0.225419 0.099272 ] [ 0.931574 0.067862 0.942605 ] [ 0.389681 0.975419 0.849272 ] [ 0.110319 0.524581 0.849272 ] [ 0.526041 0.837878 0.098616 ] [ 0.223959 0.087878 0.848616 ] [ 0.026041 0.662122 0.901384 ] [ 0.723959 0.912122 0.651384 ] [ 0.139681 0.225419 0.900728 ] [ 0.860319 0.774581 0.900728 ] [ 0.318426 0.682138 0.807395 ] [ 0.389681 0.524581 0.650728 ] [ 0.09293 0.152286 0.763498 ] [ 0.473959 0.837878 0.901384 ] [ 0.181574 0.682138 0.692605 ] [ 0.181574 0.817862 0.807395 ] [ 0.973959 0.662122 0.098616 ] [ 0.90707 0.847714 0.763498 ] [ 0.84293 0.597714 0.013498 ] [ 0.59293 0.847714 0.736502 ] [ 0.318426 0.817862 0.692605 ] [ 0.139681 0.774581 0.099272 ] [ 0.110319 0.475419 0.150728 ] [ 0.931574 0.432138 0.557395 ] [ 0.65707 0.402286 0.513498 ] [ 0.40707 0.652286 0.236502 ] [ 0.34293 0.402286 0.486502 ] [ 0.276041 0.587878 0.151384 ] [ 0.068426 0.432138 0.442605 ] [ 0.068426 0.567862 0.557395 ] [ 0.776041 0.412122 0.348616 ] [ 0.15707 0.097714 0.486502 ] [ 0.860319 0.725419 0.599272 ] [ 0.931574 0.567862 0.442605 ] [ 0.389681 0.475419 0.349272 ] [ 0.110319 0.024581 0.349272 ] [ 0.526041 0.337878 0.598616 ] [ 0.223959 0.587878 0.348616 ] [ 0.026041 0.162122 0.401384 ] [ 0.723959 0.412122 0.151384 ] [ 0.139681 0.725419 0.400728 ] [ 0.860319 0.274581 0.400728 ] [ 0.318426 0.182138 0.307395 ] [ 0.389681 0.024581 0.150728 ] [ 0.09293 0.652286 0.263498 ] [ 0.473959 0.337878 0.401384 ] [ 0.181574 0.182138 0.192605 ] [ 0.181574 0.317862 0.307395 ] [ 0.973959 0.162122 0.598616 ] [ 0.90707 0.347714 0.263498 ] [ 0.84293 0.097714 0.513498 ] [ 0.59293 0.347714 0.236502 ] [ 0.318426 0.317862 0.192605 ] [ 0.139681 0.274581 0.599272 ] [ 0.610319 0.975419 0.150728 ] [ 0.431574 0.932138 0.557395 ] [ 0.15707 0.902286 0.513498 ] [ 0.90707 0.152286 0.236502 ] [ 0.84293 0.902286 0.486502 ] [ 0.776041 0.087878 0.151384 ] [ 0.568426 0.932138 0.442605 ] [ 0.568426 0.067862 0.557395 ] [ 0.276041 0.912122 0.348616 ] [ 0.65707 0.597714 0.486502 ] [ 0.360319 0.225419 0.599272 ] [ 0.431574 0.067862 0.442605 ] [ 0.889681 0.975419 0.349272 ] [ 0.610319 0.524581 0.349272 ] [ 0.026041 0.837878 0.598616 ] [ 0.723959 0.087878 0.348616 ] [ 0.526041 0.662122 0.401384 ] [ 0.223959 0.912122 0.151384 ] [ 0.639681 0.225419 0.400728 ] [ 0.360319 0.774581 0.400728 ] [ 0.818426 0.682138 0.307395 ] [ 0.889681 0.524581 0.150728 ] [ 0.59293 0.152286 0.263498 ] [ 0.973959 0.837878 0.401384 ] [ 0.681574 0.682138 0.192605 ] [ 0.681574 0.817862 0.307395 ] [ 0.473959 0.662122 0.598616 ] [ 0.40707 0.847714 0.263498 ] [ 0.34293 0.597714 0.513498 ] [ 0.09293 0.847714 0.236502 ] [ 0.818426 0.817862 0.192605 ] [ 0.639681 0.774581 0.599272 ] [ 0.610319 0.475419 0.650728 ] [ 0.431574 0.432138 0.057395 ] [ 0.15707 0.402286 0.013498 ] [ 0.90707 0.652286 0.736502 ] [ 0.84293 0.402286 0.986502 ] [ 0.776041 0.587878 0.651384 ] [ 0.568426 0.432138 0.942605 ] [ 0.568426 0.567862 0.057395 ] [ 0.276041 0.412122 0.848616 ] [ 0.65707 0.097714 0.986502 ] [ 0.360319 0.725419 0.099272 ] [ 0.431574 0.567862 0.942605 ] [ 0.889681 0.475419 0.849272 ] [ 0.610319 0.024581 0.849272 ] [ 0.026041 0.337878 0.098616 ] [ 0.723959 0.587878 0.848616 ] [ 0.526041 0.162122 0.901384 ] [ 0.223959 0.412122 0.651384 ] [ 0.639681 0.725419 0.900728 ] [ 0.360319 0.274581 0.900728 ] [ 0.818426 0.182138 0.807395 ] [ 0.889681 0.024581 0.650728 ] [ 0.59293 0.652286 0.763498 ] [ 0.973959 0.337878 0.901384 ] [ 0.681574 0.182138 0.692605 ] [ 0.681574 0.317862 0.807395 ] [ 0.473959 0.162122 0.098616 ] [ 0.40707 0.347714 0.763498 ] [ 0.34293 0.097714 0.013498 ] [ 0.09293 0.347714 0.736502 ] [ 0.818426 0.317862 0.692605 ] [ 0.639681 0.274581 0.099272 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" "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" 12.95265209 "source-unit" "angstrom" } "b" { "source-value" 13.14184258 "source-unit" "angstrom" } "c" { "source-value" 14.07741742 "source-unit" "angstrom" } }