{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.405017 0 0.244655 ] [ 0.58728 0 0.751118 ] [ 0.796298 0.795985 0.243542 ] [ 0.205311 0.200463 0.749375 ] [ 0.205311 0.799537 0.749375 ] [ 0.796298 0.204015 0.243542 ] [ 0.905017 0.5 0.244655 ] [ 0.08728 0.5 0.751118 ] [ 0.296298 0.295985 0.243542 ] [ 0.705311 0.700463 0.749375 ] [ 0.705311 0.299537 0.749375 ] [ 0.296298 0.704015 0.243542 ] [ 0.00081 0 0.235927 ] [ 0.004178 0 0.743788 ] [ 0.50081 0.5 0.235927 ] [ 0.504178 0.5 0.743788 ] [ 0.751036 0 0.410855 ] [ 0.999288 0.334751 0.004576 ] [ 0.000028 0.333115 0.507413 ] [ 0.877697 0.875804 0.911552 ] [ 0.124981 0.876309 0.409632 ] [ 0.124981 0.123691 0.409632 ] [ 0.999288 0.665249 0.004576 ] [ 0.000028 0.666885 0.507413 ] [ 0.877697 0.124196 0.911552 ] [ 0.251036 0.5 0.410855 ] [ 0.499288 0.834751 0.004576 ] [ 0.500028 0.833115 0.507413 ] [ 0.377697 0.375804 0.911552 ] [ 0.624981 0.376309 0.409632 ] [ 0.624981 0.623691 0.409632 ] [ 0.499288 0.165249 0.004576 ] [ 0.500028 0.166885 0.507413 ] [ 0.377697 0.624196 0.911552 ] [ 0.250718 0 0.912888 ] [ 0.247969 0 0.597212 ] [ 0.750503 0 0.091055 ] [ 0.875077 0.875823 0.591726 ] [ 0.128103 0.877466 0.086562 ] [ 0.128103 0.122534 0.086562 ] [ 0.875077 0.124177 0.591726 ] [ 0.750718 0.5 0.912888 ] [ 0.747969 0.5 0.597212 ] [ 0.250503 0.5 0.091055 ] [ 0.375077 0.375823 0.591726 ] [ 0.628103 0.377466 0.086562 ] [ 0.628103 0.622534 0.086562 ] [ 0.375077 0.624177 0.591726 ] [ 0.194997 0 0.077504 ] [ 0.198582 0 0.42312 ] [ 0.207613 0 0.751123 ] [ 0.397868 0.915762 0.902664 ] [ 0.398238 0.915841 0.600275 ] [ 0.796968 0 0.250212 ] [ 0.798704 0 0.576365 ] [ 0.801083 0 0.922539 ] [ 0.325592 0.842786 0.101736 ] [ 0.326488 0.842695 0.400255 ] [ 0.601838 0.916103 0.100695 ] [ 0.600774 0.915418 0.400387 ] [ 0.674903 0.842652 0.599988 ] [ 0.674189 0.842897 0.900763 ] [ 0.92617 0.241017 0.600116 ] [ 0.925607 0.242313 0.899053 ] [ 0.899159 0.900336 0.076674 ] [ 0.900449 0.900415 0.42312 ] [ 0.898745 0.898559 0.749806 ] [ 0.072889 0.240195 0.096838 ] [ 0.072666 0.241801 0.400818 ] [ 0.100158 0.899932 0.576022 ] [ 0.098021 0.900161 0.92248 ] [ 0.102081 0.898048 0.249685 ] [ 0.92617 0.758983 0.600116 ] [ 0.925607 0.757687 0.899053 ] [ 0.102081 0.101952 0.249685 ] [ 0.100158 0.100068 0.576022 ] [ 0.098021 0.099839 0.92248 ] [ 0.072889 0.759805 0.096838 ] [ 0.072666 0.758199 0.400818 ] [ 0.326488 0.157305 0.400255 ] [ 0.325592 0.157214 0.101736 ] [ 0.398238 0.084159 0.600275 ] [ 0.397868 0.084238 0.902664 ] [ 0.674903 0.157348 0.599988 ] [ 0.674189 0.157103 0.900763 ] [ 0.600774 0.084582 0.400387 ] [ 0.601838 0.083897 0.100695 ] [ 0.898745 0.101441 0.749806 ] [ 0.900449 0.099585 0.42312 ] [ 0.899159 0.099664 0.076674 ] [ 0.694997 0.5 0.077504 ] [ 0.698582 0.5 0.42312 ] [ 0.707613 0.5 0.751123 ] [ 0.897868 0.415762 0.902664 ] [ 0.898238 0.415841 0.600275 ] [ 0.296968 0.5 0.250212 ] [ 0.298704 0.5 0.576365 ] [ 0.301083 0.5 0.922539 ] [ 0.825592 0.342786 0.101736 ] [ 0.826488 0.342695 0.400255 ] [ 0.101838 0.416103 0.100695 ] [ 0.100774 0.415418 0.400387 ] [ 0.174903 0.342652 0.599988 ] [ 0.174189 0.342897 0.900763 ] [ 0.42617 0.741017 0.600116 ] [ 0.425607 0.742313 0.899053 ] [ 0.399159 0.400336 0.076674 ] [ 0.400449 0.400415 0.42312 ] [ 0.398745 0.398559 0.749806 ] [ 0.572889 0.740195 0.096838 ] [ 0.572666 0.741801 0.400818 ] [ 0.600158 0.399932 0.576022 ] [ 0.598021 0.400161 0.92248 ] [ 0.602081 0.398048 0.249685 ] [ 0.42617 0.258983 0.600116 ] [ 0.425607 0.257687 0.899053 ] [ 0.602081 0.601952 0.249685 ] [ 0.600158 0.600068 0.576022 ] [ 0.598021 0.599839 0.92248 ] [ 0.572889 0.259805 0.096838 ] [ 0.572666 0.258199 0.400818 ] [ 0.826488 0.657305 0.400255 ] [ 0.825592 0.657214 0.101736 ] [ 0.898238 0.584159 0.600275 ] [ 0.897868 0.584238 0.902664 ] [ 0.174903 0.657348 0.599988 ] [ 0.174189 0.657103 0.900763 ] [ 0.100774 0.584582 0.400387 ] [ 0.101838 0.583897 0.100695 ] [ 0.398745 0.601441 0.749806 ] [ 0.400449 0.599585 0.42312 ] [ 0.399159 0.599664 0.076674 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Li" "Li" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ta" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.26430544 "source-unit" "angstrom" } "b" { "source-value" 16.00142026 "source-unit" "angstrom" } "c" { "source-value" 11.87978763 "source-unit" "angstrom" } "beta" { "source-value" 90.05005687 "source-unit" "degree" } }