{ "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" [ [ 0.163454 0 0.019867 ] [ 0.916299 0.249064 0.082183 ] [ 0.501031 0 0.999026 ] [ 0.498948 0 0.188041 ] [ 0.916299 0.750936 0.082183 ] [ 0.248661 0.246446 0.250536 ] [ 0.830125 0 0.355442 ] [ 0.832675 0 0.165011 ] [ 0.08345 0.749932 0.417393 ] [ 0.08345 0.250068 0.417393 ] [ 0.162796 0 0.522164 ] [ 0.248661 0.753554 0.250536 ] [ 0.916517 0.250286 0.583662 ] [ 0.504454 0 0.312742 ] [ 0.497036 0 0.6889 ] [ 0.75021 0.750071 0.750201 ] [ 0.836677 0 0.478429 ] [ 0.829334 0 0.854958 ] [ 0.916517 0.749714 0.583662 ] [ 0.083137 0.75219 0.916255 ] [ 0.75021 0.249929 0.750201 ] [ 0.170668 0 0.644951 ] [ 0.503734 0 0.811508 ] [ 0.083137 0.24781 0.916255 ] [ 0.663454 0.5 0.019867 ] [ 0.416299 0.749064 0.082183 ] [ 0.001031 0.5 0.999026 ] [ 0.998948 0.5 0.188041 ] [ 0.416299 0.250936 0.082183 ] [ 0.748661 0.746446 0.250536 ] [ 0.330125 0.5 0.355442 ] [ 0.332675 0.5 0.165011 ] [ 0.58345 0.249932 0.417393 ] [ 0.58345 0.750068 0.417393 ] [ 0.662796 0.5 0.522164 ] [ 0.748661 0.253554 0.250536 ] [ 0.416517 0.750286 0.583662 ] [ 0.004454 0.5 0.312742 ] [ 0.997036 0.5 0.6889 ] [ 0.25021 0.250071 0.750201 ] [ 0.336677 0.5 0.478429 ] [ 0.329334 0.5 0.854958 ] [ 0.416517 0.249714 0.583662 ] [ 0.583137 0.25219 0.916255 ] [ 0.25021 0.749929 0.750201 ] [ 0.670668 0.5 0.644951 ] [ 0.003734 0.5 0.811508 ] [ 0.583137 0.74781 0.916255 ] [ 0.666461 0 0.084391 ] [ 0.999811 0 0.250006 ] [ 0.166344 0 0.33369 ] [ 0.168189 0 0.14472 ] [ 0.332687 0 0.416538 ] [ 0.500159 0 0.500375 ] [ 0.666507 0 0.583326 ] [ 0.834024 0 0.666732 ] [ 0.000195 0 0.749914 ] [ 0.166856 0 0.83341 ] [ 0.334897 0 0.916242 ] [ 0.83379 0 0.978056 ] [ 0.166461 0.5 0.084391 ] [ 0.499811 0.5 0.250006 ] [ 0.666344 0.5 0.33369 ] [ 0.668189 0.5 0.14472 ] [ 0.832687 0.5 0.416538 ] [ 0.000159 0.5 0.500375 ] [ 0.166507 0.5 0.583326 ] [ 0.334024 0.5 0.666732 ] [ 0.500195 0.5 0.749914 ] [ 0.666856 0.5 0.83341 ] [ 0.834897 0.5 0.916242 ] [ 0.33379 0.5 0.978056 ] [ 0.34993 0 0.044713 ] [ 0.080099 0.279317 0.04689 ] [ 0.507183 0 0.122542 ] [ 0.080099 0.720683 0.04689 ] [ 0.753791 0.775962 0.122148 ] [ 0.676935 0 0.209842 ] [ 0.906756 0.759632 0.208203 ] [ 0.830243 0 0.288427 ] [ 0.753791 0.224038 0.122148 ] [ 0.825719 0 0.04799 ] [ 0.906756 0.240368 0.208203 ] [ 0.98531 0 0.123487 ] [ 0.090041 0.755463 0.289557 ] [ 0.007394 0 0.377086 ] [ 0.242964 0.75741 0.377109 ] [ 0.090041 0.244537 0.289557 ] [ 0.160912 0 0.455525 ] [ 0.169854 0 0.213152 ] [ 0.242964 0.24259 0.377109 ] [ 0.327774 0 0.289696 ] [ 0.923196 0.257763 0.456056 ] [ 0.338903 0 0.544057 ] [ 0.50512 0 0.37846 ] [ 0.49693 0 0.621809 ] [ 0.923196 0.742237 0.456056 ] [ 0.074577 0.257546 0.543167 ] [ 0.074577 0.742454 0.543167 ] [ 0.660726 0 0.455739 ] [ 0.758118 0.757582 0.623022 ] [ 0.673125 0 0.710693 ] [ 0.83044 0 0.788156 ] [ 0.908756 0.75763 0.709723 ] [ 0.836378 0 0.544622 ] [ 0.758118 0.242418 0.623022 ] [ 0.908756 0.24237 0.709723 ] [ 0.994836 0 0.621973 ] [ 0.091625 0.757433 0.78958 ] [ 0.004087 0 0.877258 ] [ 0.091625 0.242567 0.78958 ] [ 0.170104 0 0.711142 ] [ 0.242489 0.756603 0.876303 ] [ 0.164956 0 0.952127 ] [ 0.327956 0 0.788563 ] [ 0.242489 0.243397 0.876303 ] [ 0.928768 0.265582 0.958387 ] [ 0.928768 0.734418 0.958387 ] [ 0.503091 0 0.877326 ] [ 0.652338 0 0.956429 ] [ 0.84993 0.5 0.044713 ] [ 0.580099 0.779317 0.04689 ] [ 0.007183 0.5 0.122542 ] [ 0.580099 0.220683 0.04689 ] [ 0.253791 0.275962 0.122148 ] [ 0.176935 0.5 0.209842 ] [ 0.406756 0.259632 0.208203 ] [ 0.330243 0.5 0.288427 ] [ 0.253791 0.724038 0.122148 ] [ 0.325719 0.5 0.04799 ] [ 0.406756 0.740368 0.208203 ] [ 0.48531 0.5 0.123487 ] [ 0.590041 0.255463 0.289557 ] [ 0.507394 0.5 0.377086 ] [ 0.742964 0.25741 0.377109 ] [ 0.590041 0.744537 0.289557 ] [ 0.660912 0.5 0.455525 ] [ 0.669854 0.5 0.213152 ] [ 0.742964 0.74259 0.377109 ] [ 0.827774 0.5 0.289696 ] [ 0.423196 0.757763 0.456056 ] [ 0.838903 0.5 0.544057 ] [ 0.00512 0.5 0.37846 ] [ 0.99693 0.5 0.621809 ] [ 0.423196 0.242237 0.456056 ] [ 0.574577 0.757546 0.543167 ] [ 0.574577 0.242454 0.543167 ] [ 0.160726 0.5 0.455739 ] [ 0.258118 0.257582 0.623022 ] [ 0.173125 0.5 0.710693 ] [ 0.33044 0.5 0.788156 ] [ 0.408756 0.25763 0.709723 ] [ 0.336378 0.5 0.544622 ] [ 0.258118 0.742418 0.623022 ] [ 0.408756 0.74237 0.709723 ] [ 0.494836 0.5 0.621973 ] [ 0.591625 0.257433 0.78958 ] [ 0.504087 0.5 0.877258 ] [ 0.591625 0.742567 0.78958 ] [ 0.670104 0.5 0.711142 ] [ 0.742489 0.256603 0.876303 ] [ 0.664956 0.5 0.952127 ] [ 0.827956 0.5 0.788563 ] [ 0.742489 0.743397 0.876303 ] [ 0.428768 0.765582 0.958387 ] [ 0.428768 0.234418 0.958387 ] [ 0.003091 0.5 0.877326 ] [ 0.152338 0.5 0.956429 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 10.42661395 "source-unit" "angstrom" } "b" { "source-value" 6.05529958 "source-unit" "angstrom" } "c" { "source-value" 29.52257173 "source-unit" "angstrom" } "beta" { "source-value" 90.41086331 "source-unit" "degree" } }