{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.04823 0.971453 0.847728 ] [ 0.927029 0.265079 0.288653 ] [ 0.003347 0.7063 0.979012 ] [ 0.072971 0.734921 0.711347 ] [ 0.16055 0.737294 0.883017 ] [ 0.83945 0.737294 0.616983 ] [ 0.358862 0.999392 0.949827 ] [ 0.641138 0.000608 0.050173 ] [ 0.16055 0.262706 0.383017 ] [ 0.541033 0.0072 0.372404 ] [ 0.541033 0.9928 0.872404 ] [ 0.04823 0.028547 0.347728 ] [ 0.358862 0.000608 0.449827 ] [ 0.072971 0.265079 0.211347 ] [ 0.83945 0.262706 0.116983 ] [ 0.996653 0.7063 0.520988 ] [ 0.003347 0.2937 0.479012 ] [ 0.95177 0.028547 0.152272 ] [ 0.641138 0.999392 0.550173 ] [ 0.458967 0.9928 0.627596 ] [ 0.95177 0.971453 0.652272 ] [ 0.927029 0.734921 0.788653 ] [ 0.996653 0.2937 0.020988 ] [ 0.458967 0.0072 0.127596 ] [ 0.54823 0.471453 0.847728 ] [ 0.427029 0.765079 0.288653 ] [ 0.503347 0.2063 0.979012 ] [ 0.572971 0.234921 0.711347 ] [ 0.66055 0.237294 0.883017 ] [ 0.33945 0.237294 0.616983 ] [ 0.858862 0.499392 0.949827 ] [ 0.141138 0.500608 0.050173 ] [ 0.66055 0.762706 0.383017 ] [ 0.041033 0.5072 0.372404 ] [ 0.041033 0.4928 0.872404 ] [ 0.54823 0.528547 0.347728 ] [ 0.858862 0.500608 0.449827 ] [ 0.572971 0.765079 0.211347 ] [ 0.33945 0.762706 0.116983 ] [ 0.496653 0.2063 0.520988 ] [ 0.503347 0.7937 0.479012 ] [ 0.45177 0.528547 0.152272 ] [ 0.141138 0.499392 0.550173 ] [ 0.958967 0.4928 0.627596 ] [ 0.45177 0.471453 0.652272 ] [ 0.427029 0.234921 0.788653 ] [ 0.496653 0.7937 0.020988 ] [ 0.958967 0.5072 0.127596 ] [ 0.467361 0.00065 0.488319 ] [ 0.532639 0.00065 0.011681 ] [ 0.043699 0.212453 0.347041 ] [ 0.532639 0.99935 0.511681 ] [ 0.042987 0.32318 0.350174 ] [ 0.957013 0.32318 0.149826 ] [ 0.956301 0.212453 0.152959 ] [ 0.467361 0.99935 0.988319 ] [ 0.956301 0.787547 0.652959 ] [ 0.043699 0.787547 0.847041 ] [ 0.957013 0.67682 0.649826 ] [ 0.042987 0.67682 0.850174 ] [ 0.967361 0.50065 0.488319 ] [ 0.032639 0.50065 0.011681 ] [ 0.543699 0.712453 0.347041 ] [ 0.032639 0.49935 0.511681 ] [ 0.542987 0.82318 0.350174 ] [ 0.457013 0.82318 0.149826 ] [ 0.456301 0.712453 0.152959 ] [ 0.967361 0.49935 0.988319 ] [ 0.456301 0.287547 0.652959 ] [ 0.543699 0.287547 0.847041 ] [ 0.457013 0.17682 0.649826 ] [ 0.542987 0.17682 0.850174 ] [ 0.848974 0.246445 0.95128 ] [ 0.803753 0.983632 0.601076 ] [ 0.853814 0.748648 0.939885 ] [ 0 0 0 ] [ 0.151026 0.753555 0.04872 ] [ 0.045099 0.761567 0.362497 ] [ 0.767856 0.266029 0.253743 ] [ 0.897261 0.990704 0.803093 ] [ 0.151026 0.246445 0.54872 ] [ 0.954901 0.238433 0.637503 ] [ 0.601016 0.975157 0.707983 ] [ 0.232144 0.733971 0.746257 ] [ 0.848974 0.753555 0.45128 ] [ 0.853814 0.251352 0.439885 ] [ 0.601016 0.024843 0.207983 ] [ 0.102739 0.990704 0.696907 ] [ 0.146186 0.748648 0.560115 ] [ 0.767856 0.733971 0.753743 ] [ 0.803753 0.016368 0.101076 ] [ 0.146186 0.251352 0.060115 ] [ 0.045099 0.238433 0.862497 ] [ 0.300892 0.009212 0.100212 ] [ 0.232144 0.266029 0.246257 ] [ 0.196247 0.016368 0.398924 ] [ 0.699108 0.990788 0.899788 ] [ 0.398984 0.024843 0.292017 ] [ 0.196247 0.983632 0.898924 ] [ 0.300892 0.990788 0.600212 ] [ 0.954901 0.761567 0.137503 ] [ 0.699108 0.009212 0.399788 ] [ 0.102739 0.009296 0.196907 ] [ 0.897261 0.009296 0.303093 ] [ 0.398984 0.975157 0.792017 ] [ 0 0 0.5 ] [ 0.348974 0.746445 0.95128 ] [ 0.303753 0.483632 0.601076 ] [ 0.353814 0.248648 0.939885 ] [ 0.5 0.5 0 ] [ 0.651026 0.253555 0.04872 ] [ 0.545099 0.261567 0.362497 ] [ 0.267856 0.766029 0.253743 ] [ 0.397261 0.490704 0.803093 ] [ 0.651026 0.746445 0.54872 ] [ 0.454901 0.738433 0.637503 ] [ 0.101016 0.475157 0.707983 ] [ 0.732144 0.233971 0.746257 ] [ 0.348974 0.253555 0.45128 ] [ 0.353814 0.751352 0.439885 ] [ 0.101016 0.524843 0.207983 ] [ 0.602739 0.490704 0.696907 ] [ 0.646186 0.248648 0.560115 ] [ 0.267856 0.233971 0.753743 ] [ 0.303753 0.516368 0.101076 ] [ 0.646186 0.751352 0.060115 ] [ 0.545099 0.738433 0.862497 ] [ 0.800892 0.509212 0.100212 ] [ 0.732144 0.766029 0.246257 ] [ 0.696247 0.516368 0.398924 ] [ 0.199108 0.490788 0.899788 ] [ 0.898984 0.524843 0.292017 ] [ 0.696247 0.483632 0.898924 ] [ 0.800892 0.490788 0.600212 ] [ 0.454901 0.261567 0.137503 ] [ 0.199108 0.509212 0.399788 ] [ 0.602739 0.509296 0.196907 ] [ 0.397261 0.509296 0.303093 ] [ 0.898984 0.475157 0.792017 ] [ 0.5 0.5 0.5 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "Nd" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 20.2447279728 "source-unit" "angstrom" } "b" { "source-value" 12.644459588 "source-unit" "angstrom" } "c" { "source-value" 19.356052782 "source-unit" "angstrom" } "beta" { "source-value" 90.8838763324 "source-unit" "degree" } }