{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.000128 0.499764 0.833492 ] [ 0.999932 0.500009 0.666648 ] [ 0.999986 0.000007 0.583326 ] [ 0 0.5 0.5 ] [ 0.000068 0.499991 0.333352 ] [ 0.999738 0.000046 0.249971 ] [ 0.999872 0.500236 0.166508 ] [ 0 0.5 0 ] [ 0.000262 0.999954 0.750029 ] [ 0.000014 0.999993 0.416674 ] [ 0.765817 0.007788 0.011354 ] [ 0.764078 0.509889 0.928012 ] [ 0.765178 0.008953 0.844976 ] [ 0.76448 0.508399 0.761542 ] [ 0.764097 0.008117 0.678149 ] [ 0.764386 0.508171 0.594833 ] [ 0.764343 0.008169 0.511494 ] [ 0.764089 0.50817 0.428156 ] [ 0.575948 0.60429 0.056566 ] [ 0.763894 0.008115 0.34483 ] [ 0.577541 0.100498 0.972865 ] [ 0.764734 0.508208 0.261525 ] [ 0.556572 0.32878 0.067851 ] [ 0.575697 0.604623 0.889892 ] [ 0.764961 0.007141 0.177946 ] [ 0.561699 0.830148 0.984166 ] [ 0.576564 0.101497 0.80631 ] [ 0.764016 0.509703 0.09463 ] [ 0.556705 0.328397 0.901218 ] [ 0.576905 0.601499 0.722954 ] [ 0.560188 0.829087 0.817725 ] [ 0.576927 0.10147 0.639592 ] [ 0.560485 0.329865 0.734453 ] [ 0.576966 0.601526 0.556239 ] [ 0.560814 0.829276 0.651072 ] [ 0.576973 0.101524 0.472932 ] [ 0.560759 0.329291 0.567717 ] [ 0.438301 0.169852 0.015834 ] [ 0.576935 0.601396 0.389622 ] [ 0.560636 0.829387 0.4844 ] [ 0.443428 0.67122 0.932149 ] [ 0.422459 0.899502 0.027135 ] [ 0.577066 0.101325 0.30627 ] [ 0.560701 0.329413 0.401081 ] [ 0.437377 0.16949 0.849118 ] [ 0.424052 0.39571 0.943434 ] [ 0.57694 0.601495 0.22291 ] [ 0.560724 0.829365 0.317743 ] [ 0.439384 0.670066 0.765557 ] [ 0.421991 0.899658 0.86051 ] [ 0.578009 0.100342 0.13949 ] [ 0.560616 0.329934 0.234443 ] [ 0.439276 0.170635 0.682257 ] [ 0.42306 0.398505 0.77709 ] [ 0.562623 0.83051 0.150882 ] [ 0.439299 0.670587 0.598919 ] [ 0.422934 0.898675 0.69373 ] [ 0.439364 0.170613 0.5156 ] [ 0.423065 0.398604 0.610378 ] [ 0.439241 0.670709 0.432283 ] [ 0.423027 0.898476 0.527068 ] [ 0.439186 0.170724 0.348928 ] [ 0.423034 0.398474 0.443761 ] [ 0.439515 0.670135 0.265547 ] [ 0.235922 0.490111 0.071988 ] [ 0.423073 0.89853 0.360408 ] [ 0.439812 0.170913 0.182275 ] [ 0.234183 0.992212 0.988646 ] [ 0.423095 0.398501 0.277046 ] [ 0.443295 0.671603 0.098782 ] [ 0.235984 0.490297 0.90537 ] [ 0.423436 0.898503 0.19369 ] [ 0.235039 0.992859 0.822054 ] [ 0.424303 0.395377 0.110108 ] [ 0.235266 0.491792 0.738475 ] [ 0.236106 0.991885 0.65517 ] [ 0.235911 0.49183 0.571844 ] [ 0.235657 0.991831 0.488506 ] [ 0.235614 0.491829 0.405167 ] [ 0.235903 0.991883 0.321851 ] [ 0.23552 0.491601 0.238458 ] [ 0.234822 0.991047 0.155024 ] [ 0.877882 0.432906 0.051967 ] [ 0.876945 0.936108 0.968793 ] [ 0.877767 0.432839 0.885316 ] [ 0.877545 0.934021 0.801822 ] [ 0.87824 0.435033 0.718522 ] [ 0.878223 0.934695 0.635174 ] [ 0.762529 0.762158 0.083261 ] [ 0.878404 0.434749 0.551827 ] [ 0.757802 0.258219 0.000148 ] [ 0.878386 0.934789 0.468504 ] [ 0.762949 0.762042 0.916555 ] [ 0.756373 0.750045 0.021363 ] [ 0.87835 0.43481 0.385176 ] [ 0.757932 0.258242 0.833427 ] [ 0.750104 0.250587 0.937848 ] [ 0.878239 0.934675 0.301846 ] [ 0.758842 0.757879 0.749994 ] [ 0.756387 0.750389 0.854592 ] [ 0.878379 0.434944 0.218505 ] [ 0.758247 0.258323 0.666679 ] [ 0.75457 0.249425 0.771274 ] [ 0.877498 0.936933 0.135453 ] [ 0.758341 0.75827 0.583335 ] [ 0.754101 0.749031 0.687869 ] [ 0.758346 0.258229 0.50001 ] [ 0.754211 0.249079 0.60455 ] [ 0.622192 0.063449 0.052328 ] [ 0.758278 0.758265 0.416686 ] [ 0.754121 0.749033 0.521221 ] [ 0.623025 0.560861 0.969422 ] [ 0.758192 0.258359 0.333358 ] [ 0.75407 0.249067 0.437891 ] [ 0.6231 0.063109 0.885641 ] [ 0.758607 0.758126 0.250041 ] [ 0.754099 0.749029 0.354546 ] [ 0.623758 0.561564 0.802781 ] [ 0.758076 0.258185 0.166759 ] [ 0.754271 0.249413 0.271273 ] [ 0.623716 0.062183 0.719411 ] [ 0.754493 0.748843 0.187948 ] [ 0.623749 0.562016 0.636067 ] [ 0.749758 0.250531 0.104502 ] [ 0.623803 0.061999 0.552737 ] [ 0.623748 0.56208 0.469398 ] [ 0.623764 0.062057 0.386054 ] [ 0.623853 0.561939 0.302738 ] [ 0.623014 0.062288 0.219447 ] [ 0.623095 0.560946 0.136044 ] [ 0.376975 0.439139 0.030578 ] [ 0.377808 0.936551 0.947672 ] [ 0.376905 0.439054 0.863956 ] [ 0.376986 0.937712 0.780553 ] [ 0.376147 0.438061 0.697262 ] [ 0.376236 0.937943 0.613946 ] [ 0.249896 0.749413 0.062152 ] [ 0.376252 0.43792 0.530602 ] [ 0.243627 0.249955 0.978637 ] [ 0.376197 0.938001 0.447263 ] [ 0.250242 0.749469 0.895498 ] [ 0.242198 0.741781 0.999852 ] [ 0.376251 0.437984 0.363933 ] [ 0.245507 0.251157 0.812052 ] [ 0.237471 0.237842 0.916739 ] [ 0.376284 0.937817 0.280589 ] [ 0.245729 0.750587 0.728727 ] [ 0.241924 0.741815 0.833241 ] [ 0.376242 0.438436 0.197219 ] [ 0.245901 0.250971 0.645454 ] [ 0.241393 0.241874 0.749959 ] [ 0.3769 0.936891 0.114359 ] [ 0.24593 0.750933 0.562109 ] [ 0.241808 0.741641 0.666642 ] [ 0.245879 0.250967 0.478779 ] [ 0.241722 0.241735 0.583314 ] [ 0.123055 0.063892 0.031207 ] [ 0.245789 0.750921 0.39545 ] [ 0.241654 0.741771 0.49999 ] [ 0.122118 0.567094 0.948033 ] [ 0.245899 0.250969 0.312131 ] [ 0.241659 0.24173 0.416665 ] [ 0.122502 0.063067 0.864547 ] [ 0.24543 0.750575 0.228726 ] [ 0.241753 0.741677 0.333321 ] [ 0.121621 0.565056 0.781495 ] [ 0.243613 0.249611 0.145408 ] [ 0.241158 0.242121 0.250006 ] [ 0.121761 0.065325 0.698154 ] [ 0.242068 0.741758 0.166573 ] [ 0.12165 0.56519 0.614824 ] [ 0.237051 0.237958 0.083445 ] [ 0.121614 0.065211 0.531496 ] [ 0.121596 0.565251 0.448173 ] [ 0.121777 0.065305 0.364826 ] [ 0.12176 0.564967 0.281478 ] [ 0.122455 0.065979 0.198178 ] [ 0.122233 0.567161 0.114684 ] ] } "species" { "source-value" [ "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Pr" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.82940018 "source-unit" "angstrom" } "b" { "source-value" 9.7541281 "source-unit" "angstrom" } "c" { "source-value" 57.21966432 "source-unit" "angstrom" } "alpha" { "source-value" 89.98724888 "source-unit" "degree" } "beta" { "source-value" 89.95309939 "source-unit" "degree" } "gamma" { "source-value" 88.2579091 "source-unit" "degree" } }