{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.21832 0.00122 0.843445 ] [ 0.225741 0.004582 0.509428 ] [ 0.225799 0.00477 0.176117 ] [ 0.995655 0.225709 0.592589 ] [ 0.995396 0.22594 0.259421 ] [ 0.515117 0.271455 0.759672 ] [ 0.516143 0.274025 0.426354 ] [ 0.516541 0.273978 0.092946 ] [ 0.274343 0.485708 0.676515 ] [ 0.274151 0.483735 0.343079 ] [ 0.272933 0.480484 0.010125 ] [ 0.726218 0.518093 0.843556 ] [ 0.7261 0.516425 0.509727 ] [ 0.725941 0.516114 0.176319 ] [ 0.485673 0.727053 0.926595 ] [ 0.483694 0.725984 0.593187 ] [ 0.483706 0.726006 0.259686 ] [ 0.004622 0.774077 0.426137 ] [ 0.004055 0.773965 0.093014 ] [ 0.777971 0.992507 0.677638 ] [ 0.7742 0.995266 0.342774 ] [ 0.779617 0.999339 0.008374 ] [ 0.386282 0.104691 0.991601 ] [ 0.385257 0.102593 0.658779 ] [ 0.385935 0.104009 0.325303 ] [ 0.135645 0.374399 0.826349 ] [ 0.88988 0.382654 0.740284 ] [ 0.896103 0.386033 0.408605 ] [ 0.896224 0.385507 0.074893 ] [ 0.107953 0.618868 0.910925 ] [ 0.103597 0.614376 0.575655 ] [ 0.10395 0.613955 0.241932 ] [ 0.614109 0.895699 0.491987 ] [ 0.618492 0.896206 0.824975 ] [ 0.614179 0.896015 0.158662 ] [ 0.635978 0.143045 0.908944 ] [ 0.629271 0.14246 0.574912 ] [ 0.629157 0.143196 0.241683 ] [ 0.143123 0.370733 0.491841 ] [ 0.142807 0.370539 0.158228 ] [ 0.853365 0.627483 0.992136 ] [ 0.860718 0.634257 0.659454 ] [ 0.857025 0.629425 0.325053 ] [ 0.366042 0.854722 0.742054 ] [ 0.370727 0.856884 0.408378 ] [ 0.371281 0.857258 0.074941 ] [ 0.177474 0.168902 0.742563 ] [ 0.178748 0.16704 0.40926 ] [ 0.178949 0.166726 0.075823 ] [ 0.832571 0.182618 0.825994 ] [ 0.832924 0.178968 0.492583 ] [ 0.832991 0.179095 0.159177 ] [ 0.325297 0.327873 0.911418 ] [ 0.326819 0.328201 0.578297 ] [ 0.326579 0.328198 0.244761 ] [ 0.671788 0.32617 0.994513 ] [ 0.671766 0.327863 0.660947 ] [ 0.671959 0.326656 0.328049 ] [ 0.325173 0.674694 0.828041 ] [ 0.674544 0.673982 0.744893 ] [ 0.327701 0.673337 0.494767 ] [ 0.673375 0.671763 0.411386 ] [ 0.32787 0.673471 0.161317 ] [ 0.673311 0.672005 0.078105 ] [ 0.166171 0.821964 0.992976 ] [ 0.167258 0.820758 0.659137 ] [ 0.16699 0.821172 0.325881 ] [ 0.819963 0.83213 0.909146 ] [ 0.821043 0.832874 0.575998 ] [ 0.821326 0.833007 0.242613 ] [ 0.536792 0.002566 0.865529 ] [ 0.532996 0.003137 0.532423 ] [ 0.533268 0.003258 0.199114 ] [ 0.189229 0.010937 0.750409 ] [ 0.184154 0.005814 0.082111 ] [ 0.184187 0.006316 0.41561 ] [ 0.792494 0.024846 0.819529 ] [ 0.787069 0.021975 0.485697 ] [ 0.787167 0.022034 0.152313 ] [ 0.499571 0.035049 0.951139 ] [ 0.499204 0.03473 0.61826 ] [ 0.499396 0.03461 0.284769 ] [ 0.995874 0.200387 0.831262 ] [ 0.994073 0.184631 0.499029 ] [ 0.994135 0.184567 0.165681 ] [ 0.021577 0.212984 0.402322 ] [ 0.020283 0.212637 0.734761 ] [ 0.021732 0.212926 0.06914 ] [ 0.263632 0.21682 0.372083 ] [ 0.265711 0.22126 0.706435 ] [ 0.26381 0.216316 0.038727 ] [ 0.758261 0.245105 0.863294 ] [ 0.759094 0.241985 0.530468 ] [ 0.759003 0.242003 0.197028 ] [ 0.736184 0.243582 0.95902 ] [ 0.737448 0.24305 0.625806 ] [ 0.736897 0.243374 0.292252 ] [ 0.231436 0.249929 0.781564 ] [ 0.241987 0.241139 0.447163 ] [ 0.242301 0.240583 0.11378 ] [ 0.279353 0.246064 0.949152 ] [ 0.280219 0.248814 0.617187 ] [ 0.279582 0.248644 0.283556 ] [ 0.243176 0.273529 0.872928 ] [ 0.243346 0.263071 0.542401 ] [ 0.243028 0.26338 0.208858 ] [ 0.783398 0.26546 0.788419 ] [ 0.783029 0.263546 0.455408 ] [ 0.783442 0.263725 0.121975 ] [ 0.753391 0.280689 0.70039 ] [ 0.75136 0.27966 0.366917 ] [ 0.750433 0.280786 0.033724 ] [ 0.515614 0.283208 0.668464 ] [ 0.513975 0.282547 0.334526 ] [ 0.513052 0.282625 0.001273 ] [ 0.484714 0.320991 0.902708 ] [ 0.487353 0.323217 0.571094 ] [ 0.486999 0.323504 0.237547 ] [ 0.01405 0.445847 0.785099 ] [ 0.003618 0.466785 0.449192 ] [ 0.003535 0.466653 0.115545 ] [ 0.282486 0.486193 0.918381 ] [ 0.282673 0.485696 0.584744 ] [ 0.282545 0.485851 0.251258 ] [ 0.674882 0.486665 0.987484 ] [ 0.676703 0.48664 0.320824 ] [ 0.680143 0.487346 0.654546 ] [ 0.049143 0.495465 0.8653 ] [ 0.034461 0.500041 0.53506 ] [ 0.03424 0.500358 0.201344 ] [ 0.968346 0.496535 0.702481 ] [ 0.965598 0.499495 0.368119 ] [ 0.966055 0.499962 0.034432 ] [ 0.303513 0.510744 0.82141 ] [ 0.323252 0.513234 0.487449 ] [ 0.323073 0.513338 0.154092 ] [ 0.723305 0.515375 0.751693 ] [ 0.717519 0.51422 0.417859 ] [ 0.717758 0.514605 0.084434 ] [ 0.993762 0.53613 0.947676 ] [ 0.9962 0.534115 0.616387 ] [ 0.996413 0.533467 0.282391 ] [ 0.512933 0.67647 0.404098 ] [ 0.513743 0.673857 0.737783 ] [ 0.512793 0.67659 0.070772 ] [ 0.484445 0.708658 0.834521 ] [ 0.485824 0.717607 0.501227 ] [ 0.485925 0.717634 0.167839 ] [ 0.248363 0.719916 0.533619 ] [ 0.247287 0.719802 0.867037 ] [ 0.24856 0.720364 0.200181 ] [ 0.215017 0.735544 0.954941 ] [ 0.217274 0.737087 0.621646 ] [ 0.217017 0.73651 0.288708 ] [ 0.756802 0.736626 0.375591 ] [ 0.753556 0.736562 0.708339 ] [ 0.75653 0.737504 0.042324 ] [ 0.71748 0.751251 0.784113 ] [ 0.720467 0.751454 0.450269 ] [ 0.720348 0.751527 0.116999 ] [ 0.758498 0.756885 0.946961 ] [ 0.758132 0.75852 0.613722 ] [ 0.75807 0.759031 0.28041 ] [ 0.262702 0.753357 0.791795 ] [ 0.262966 0.75654 0.458921 ] [ 0.26312 0.756556 0.125438 ] [ 0.243995 0.757544 0.696114 ] [ 0.240952 0.7581 0.363718 ] [ 0.241777 0.756222 0.02996 ] [ 0.735767 0.780859 0.87182 ] [ 0.73619 0.7833 0.538645 ] [ 0.736327 0.783119 0.205343 ] [ 0.977386 0.782257 0.901747 ] [ 0.978112 0.786908 0.568973 ] [ 0.978397 0.786989 0.235716 ] [ 0.005597 0.813194 0.998724 ] [ 0.006285 0.816426 0.664393 ] [ 0.005933 0.815454 0.332275 ] [ 0.50122 0.963125 0.784951 ] [ 0.500605 0.965425 0.451429 ] [ 0.500626 0.965693 0.118124 ] [ 0.213948 0.975815 0.985518 ] [ 0.212668 0.978725 0.652469 ] [ 0.21264 0.978121 0.318999 ] [ 0.815654 0.993795 0.582312 ] [ 0.815116 0.991258 0.915268 ] [ 0.81585 0.993754 0.249024 ] [ 0.465027 0.996921 0.69952 ] [ 0.466662 0.996763 0.365761 ] [ 0.466079 0.996709 0.032172 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "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" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "In" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "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" 9.46199232 "source-unit" "angstrom" } "b" { "source-value" 9.48454047 "source-unit" "angstrom" } "c" { "source-value" 33.25314855 "source-unit" "angstrom" } "alpha" { "source-value" 90.10033259 "source-unit" "degree" } "beta" { "source-value" 90.11647654 "source-unit" "degree" } "gamma" { "source-value" 90.15907604 "source-unit" "degree" } }