{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.574677 0.170771 0.837045 ] [ 0.315102 0.465325 0.066103 ] [ 0.684898 0.965325 0.433897 ] [ 0.817208 0.468106 0.568436 ] [ 0.182792 0.531894 0.431564 ] [ 0.684898 0.534675 0.933897 ] [ 0.425323 0.829229 0.162955 ] [ 0.817208 0.031894 0.068436 ] [ 0.315102 0.034675 0.566103 ] [ 0.048054 0.898893 0.298761 ] [ 0.951946 0.101107 0.701239 ] [ 0.951946 0.398893 0.201239 ] [ 0.425323 0.670771 0.662955 ] [ 0.048054 0.601107 0.798761 ] [ 0.574677 0.329229 0.337045 ] [ 0.182792 0.968106 0.931564 ] [ 0.503187 0.490051 0.751852 ] [ 0.22835 0.859749 0.482067 ] [ 0.496813 0.509949 0.248148 ] [ 0.503187 0.009949 0.251852 ] [ 0.77165 0.140251 0.517933 ] [ 0.267284 0.141603 0.018048 ] [ 0.732716 0.641603 0.481952 ] [ 0.980321 0.726044 0.224595 ] [ 0.22835 0.640251 0.982067 ] [ 0.77165 0.359749 0.017933 ] [ 0.267284 0.358397 0.518048 ] [ 0.732716 0.858397 0.981952 ] [ 0.019679 0.273956 0.775405 ] [ 0.980321 0.773956 0.724595 ] [ 0.496813 0.990051 0.748148 ] [ 0.019679 0.226044 0.275405 ] [ 0.306699 0.024866 0.810221 ] [ 0.721184 0.232355 0.474618 ] [ 0.033477 0.604376 0.040549 ] [ 0.963656 0.1046 0.954437 ] [ 0.721184 0.267645 0.974618 ] [ 0.937498 0.669567 0.913675 ] [ 0.023382 0.636014 0.272832 ] [ 0.033477 0.895624 0.540549 ] [ 0.512938 0.595756 0.044258 ] [ 0.091777 0.335889 0.584399 ] [ 0.825164 0.459792 0.065368 ] [ 0.036344 0.8954 0.045563 ] [ 0.825164 0.040208 0.565368 ] [ 0.560517 0.893856 0.049401 ] [ 0.181617 0.800921 0.665099 ] [ 0.575522 0.336697 0.080247 ] [ 0.690969 0.961589 0.945064 ] [ 0.68227 0.969592 0.683009 ] [ 0.062502 0.169567 0.586325 ] [ 0.818383 0.199079 0.334901 ] [ 0.439483 0.393856 0.450599 ] [ 0.464319 0.39638 0.713263 ] [ 0.428271 0.834642 0.918417 ] [ 0.264842 0.732282 0.78952 ] [ 0.210482 0.97194 0.186572 ] [ 0.464319 0.10362 0.213263 ] [ 0.908223 0.835889 0.915601 ] [ 0.571729 0.334642 0.581583 ] [ 0.966523 0.104376 0.459451 ] [ 0.54544 0.907155 0.292257 ] [ 0.800591 0.466336 0.82032 ] [ 0.941312 0.673888 0.678618 ] [ 0.487062 0.404244 0.955742 ] [ 0.789518 0.02806 0.813428 ] [ 0.560517 0.606144 0.549401 ] [ 0.210482 0.52806 0.686572 ] [ 0.694601 0.804672 0.655978 ] [ 0.774971 0.764296 0.279971 ] [ 0.305399 0.304672 0.844022 ] [ 0.222736 0.265707 0.476178 ] [ 0.222736 0.234293 0.976178 ] [ 0.966523 0.395624 0.959451 ] [ 0.535681 0.60362 0.286737 ] [ 0.424478 0.836697 0.419753 ] [ 0.225029 0.235704 0.720029 ] [ 0.305399 0.195328 0.344022 ] [ 0.68227 0.530408 0.183009 ] [ 0.181617 0.699079 0.165099 ] [ 0.31773 0.030408 0.316991 ] [ 0.31773 0.469592 0.816991 ] [ 0.690969 0.538411 0.445064 ] [ 0.278816 0.767645 0.525382 ] [ 0.800591 0.033664 0.32032 ] [ 0.941312 0.826112 0.178618 ] [ 0.091777 0.164111 0.084399 ] [ 0.535681 0.89638 0.786737 ] [ 0.976618 0.363986 0.727168 ] [ 0.735158 0.267718 0.21048 ] [ 0.774971 0.735704 0.779971 ] [ 0.693301 0.975134 0.189779 ] [ 0.058688 0.173888 0.821382 ] [ 0.487062 0.095756 0.455742 ] [ 0.963656 0.3954 0.454437 ] [ 0.54544 0.592845 0.792257 ] [ 0.036344 0.6046 0.545563 ] [ 0.571729 0.165358 0.081583 ] [ 0.264842 0.767718 0.28952 ] [ 0.428271 0.665358 0.418417 ] [ 0.199409 0.533664 0.17968 ] [ 0.512938 0.904244 0.544258 ] [ 0.45456 0.092845 0.707743 ] [ 0.225029 0.264296 0.220029 ] [ 0.575522 0.163303 0.580247 ] [ 0.777264 0.765707 0.023822 ] [ 0.937498 0.830433 0.413675 ] [ 0.174836 0.959792 0.434632 ] [ 0.976618 0.136014 0.227168 ] [ 0.306699 0.475134 0.310221 ] [ 0.789518 0.47194 0.313428 ] [ 0.199409 0.966336 0.67968 ] [ 0.45456 0.407155 0.207743 ] [ 0.693301 0.524866 0.689779 ] [ 0.735158 0.232282 0.71048 ] [ 0.439483 0.106144 0.950599 ] [ 0.424478 0.663303 0.919753 ] [ 0.908223 0.664111 0.415601 ] [ 0.062502 0.330433 0.086325 ] [ 0.694601 0.695328 0.155978 ] [ 0.174836 0.540208 0.934632 ] [ 0.023382 0.863986 0.772832 ] [ 0.278816 0.732355 0.025382 ] [ 0.058688 0.326112 0.321382 ] [ 0.818383 0.300921 0.834901 ] [ 0.309031 0.461589 0.554936 ] [ 0.777264 0.734293 0.523822 ] [ 0.309031 0.038411 0.054936 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.02413657 "source-unit" "angstrom" } "b" { "source-value" 22.48606517 "source-unit" "angstrom" } "c" { "source-value" 24.70377903 "source-unit" "angstrom" } "beta" { "source-value" 105.40620502 "source-unit" "degree" } }