{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "F222" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.556145 0.75 ] [ 0.308768 0 0 ] [ 0.5 0.809617 0 ] [ 0.75 0.75 0.942583 ] [ 0.555506 0.75 0.75 ] [ 0.25 0.75 0.057417 ] [ 0.691232 0 0 ] [ 0.75 0.943855 0.75 ] [ 0.944494 0.75 0.75 ] [ 0.5 0.190383 0 ] [ 0.75 0.056145 0.25 ] [ 0.308768 0.5 0.5 ] [ 0.5 0.309617 0.5 ] [ 0.75 0.25 0.442583 ] [ 0.555506 0.25 0.25 ] [ 0.25 0.25 0.557417 ] [ 0.691232 0.5 0.5 ] [ 0.75 0.443855 0.25 ] [ 0.944494 0.25 0.25 ] [ 0.5 0.690383 0.5 ] [ 0.25 0.556145 0.25 ] [ 0.808768 0 0.5 ] [ 0 0.809617 0.5 ] [ 0.25 0.75 0.442583 ] [ 0.055506 0.75 0.25 ] [ 0.75 0.75 0.557417 ] [ 0.191232 0 0.5 ] [ 0.25 0.943855 0.25 ] [ 0.444494 0.75 0.25 ] [ 0 0.190383 0.5 ] [ 0.25 0.056145 0.75 ] [ 0.808768 0.5 0 ] [ 0 0.309617 0 ] [ 0.25 0.25 0.942583 ] [ 0.055506 0.25 0.75 ] [ 0.75 0.25 0.057417 ] [ 0.191232 0.5 0 ] [ 0.25 0.443855 0.75 ] [ 0.444494 0.25 0.75 ] [ 0 0.690383 0 ] [ 0.623022 0.123936 0.629191 ] [ 0.123022 0.876064 0.870809 ] [ 0.876978 0.123936 0.870809 ] [ 0.376978 0.876064 0.629191 ] [ 0.623022 0.623936 0.129191 ] [ 0.123022 0.376064 0.370809 ] [ 0.876978 0.623936 0.370809 ] [ 0.376978 0.376064 0.129191 ] [ 0.123022 0.123936 0.129191 ] [ 0.623022 0.876064 0.370809 ] [ 0.376978 0.123936 0.370809 ] [ 0.876978 0.876064 0.129191 ] [ 0.123022 0.623936 0.629191 ] [ 0.623022 0.376064 0.870809 ] [ 0.376978 0.623936 0.870809 ] [ 0.876978 0.376064 0.629191 ] [ 0.75 0.75 0.75 ] [ 0.5 0 0 ] [ 0.75 0.25 0.25 ] [ 0.5 0.5 0.5 ] [ 0.25 0.75 0.25 ] [ 0 0 0.5 ] [ 0.25 0.25 0.75 ] [ 0 0.5 0 ] [ 0.153994 0.844496 0.653488 ] [ 0.346006 0.844496 0.846512 ] [ 0.846006 0.155504 0.653488 ] [ 0.653994 0.155504 0.846512 ] [ 0.600278 0.599632 0.906564 ] [ 0.399722 0.599632 0.093436 ] [ 0.100278 0.900368 0.093436 ] [ 0.899722 0.900368 0.906564 ] [ 0.153994 0.344496 0.153488 ] [ 0.346006 0.344496 0.346512 ] [ 0.846006 0.655504 0.153488 ] [ 0.653994 0.655504 0.346512 ] [ 0.600278 0.099632 0.406564 ] [ 0.399722 0.099632 0.593436 ] [ 0.100278 0.400368 0.593436 ] [ 0.899722 0.400368 0.406564 ] [ 0.653994 0.844496 0.153488 ] [ 0.846006 0.844496 0.346512 ] [ 0.346006 0.155504 0.153488 ] [ 0.153994 0.155504 0.346512 ] [ 0.100278 0.599632 0.406564 ] [ 0.899722 0.599632 0.593436 ] [ 0.600278 0.900368 0.593436 ] [ 0.399722 0.900368 0.406564 ] [ 0.653994 0.344496 0.653488 ] [ 0.846006 0.344496 0.846512 ] [ 0.346006 0.655504 0.653488 ] [ 0.153994 0.655504 0.846512 ] [ 0.100278 0.099632 0.906564 ] [ 0.899722 0.099632 0.093436 ] [ 0.600278 0.400368 0.093436 ] [ 0.399722 0.400368 0.906564 ] [ 0.65918 0.604956 0.972046 ] [ 0.217626 0.906776 0.649722 ] [ 0.282374 0.906776 0.850278 ] [ 0.15918 0.895044 0.027954 ] [ 0.404066 0.842901 0.780747 ] [ 0.811396 0.811176 0.689122 ] [ 0.688604 0.811176 0.810878 ] [ 0.649035 0.782131 0.091335 ] [ 0.350965 0.782131 0.908665 ] [ 0.649035 0.217869 0.908665 ] [ 0.350965 0.217869 0.091335 ] [ 0.811396 0.688824 0.810878 ] [ 0.688604 0.688824 0.689122 ] [ 0.535112 0.66019 0.900019 ] [ 0.464888 0.66019 0.099981 ] [ 0.904066 0.157099 0.719253 ] [ 0.34082 0.604956 0.027954 ] [ 0.717626 0.093224 0.850278 ] [ 0.782374 0.093224 0.649722 ] [ 0.563221 0.062998 0.058094 ] [ 0.436779 0.062998 0.941906 ] [ 0.892859 0.535427 0.652706 ] [ 0.607141 0.535427 0.847294 ] [ 0.607141 0.964573 0.652706 ] [ 0.892859 0.964573 0.847294 ] [ 0.563221 0.937002 0.941906 ] [ 0.436779 0.937002 0.058094 ] [ 0.84082 0.895044 0.972046 ] [ 0.095934 0.842901 0.719253 ] [ 0.964888 0.83981 0.900019 ] [ 0.035112 0.83981 0.099981 ] [ 0.595934 0.157099 0.780747 ] [ 0.65918 0.104956 0.472046 ] [ 0.217626 0.406776 0.149722 ] [ 0.282374 0.406776 0.350278 ] [ 0.15918 0.395044 0.527954 ] [ 0.404066 0.342901 0.280747 ] [ 0.811396 0.311176 0.189122 ] [ 0.688604 0.311176 0.310878 ] [ 0.649035 0.282131 0.591335 ] [ 0.350965 0.282131 0.408665 ] [ 0.649035 0.717869 0.408665 ] [ 0.350965 0.717869 0.591335 ] [ 0.811396 0.188824 0.310878 ] [ 0.688604 0.188824 0.189122 ] [ 0.535112 0.16019 0.400019 ] [ 0.464888 0.16019 0.599981 ] [ 0.904066 0.657099 0.219253 ] [ 0.34082 0.104956 0.527954 ] [ 0.717626 0.593224 0.350278 ] [ 0.782374 0.593224 0.149722 ] [ 0.563221 0.562998 0.558094 ] [ 0.436779 0.562998 0.441906 ] [ 0.892859 0.035427 0.152706 ] [ 0.607141 0.035427 0.347294 ] [ 0.607141 0.464573 0.152706 ] [ 0.892859 0.464573 0.347294 ] [ 0.563221 0.437002 0.441906 ] [ 0.436779 0.437002 0.558094 ] [ 0.84082 0.395044 0.472046 ] [ 0.095934 0.342901 0.219253 ] [ 0.964888 0.33981 0.400019 ] [ 0.035112 0.33981 0.599981 ] [ 0.595934 0.657099 0.280747 ] [ 0.15918 0.604956 0.472046 ] [ 0.717626 0.906776 0.149722 ] [ 0.782374 0.906776 0.350278 ] [ 0.65918 0.895044 0.527954 ] [ 0.904066 0.842901 0.280747 ] [ 0.311396 0.811176 0.189122 ] [ 0.188604 0.811176 0.310878 ] [ 0.149035 0.782131 0.591335 ] [ 0.850965 0.782131 0.408665 ] [ 0.149035 0.217869 0.408665 ] [ 0.850965 0.217869 0.591335 ] [ 0.311396 0.688824 0.310878 ] [ 0.188604 0.688824 0.189122 ] [ 0.035112 0.66019 0.400019 ] [ 0.964888 0.66019 0.599981 ] [ 0.404066 0.157099 0.219253 ] [ 0.84082 0.604956 0.527954 ] [ 0.217626 0.093224 0.350278 ] [ 0.282374 0.093224 0.149722 ] [ 0.063221 0.062998 0.558094 ] [ 0.936779 0.062998 0.441906 ] [ 0.392859 0.535427 0.152706 ] [ 0.107141 0.535427 0.347294 ] [ 0.107141 0.964573 0.152706 ] [ 0.392859 0.964573 0.347294 ] [ 0.063221 0.937002 0.441906 ] [ 0.936779 0.937002 0.558094 ] [ 0.34082 0.895044 0.472046 ] [ 0.595934 0.842901 0.219253 ] [ 0.464888 0.83981 0.400019 ] [ 0.535112 0.83981 0.599981 ] [ 0.095934 0.157099 0.280747 ] [ 0.15918 0.104956 0.972046 ] [ 0.717626 0.406776 0.649722 ] [ 0.782374 0.406776 0.850278 ] [ 0.65918 0.395044 0.027954 ] [ 0.904066 0.342901 0.780747 ] [ 0.311396 0.311176 0.689122 ] [ 0.188604 0.311176 0.810878 ] [ 0.149035 0.282131 0.091335 ] [ 0.850965 0.282131 0.908665 ] [ 0.149035 0.717869 0.908665 ] [ 0.850965 0.717869 0.091335 ] [ 0.311396 0.188824 0.810878 ] [ 0.188604 0.188824 0.689122 ] [ 0.035112 0.16019 0.900019 ] [ 0.964888 0.16019 0.099981 ] [ 0.404066 0.657099 0.719253 ] [ 0.84082 0.104956 0.027954 ] [ 0.217626 0.593224 0.850278 ] [ 0.282374 0.593224 0.649722 ] [ 0.063221 0.562998 0.058094 ] [ 0.936779 0.562998 0.941906 ] [ 0.392859 0.035427 0.652706 ] [ 0.107141 0.035427 0.847294 ] [ 0.107141 0.464573 0.652706 ] [ 0.392859 0.464573 0.847294 ] [ 0.063221 0.437002 0.941906 ] [ 0.936779 0.437002 0.058094 ] [ 0.34082 0.395044 0.972046 ] [ 0.595934 0.342901 0.719253 ] [ 0.464888 0.33981 0.900019 ] [ 0.535112 0.33981 0.099981 ] [ 0.095934 0.657099 0.780747 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Na" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "P" "P" "P" "P" "P" "P" "P" "P" "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" "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" 14.5800247 "source-unit" "angstrom" } "b" { "source-value" 14.67087548 "source-unit" "angstrom" } "c" { "source-value" 14.92797466 "source-unit" "angstrom" } }