{ "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" [ [ 0.264583 0.368905 0.507592 ] [ 0.156294 0.704695 0.999247 ] [ 0.264583 0.131095 0.007592 ] [ 0.156294 0.795305 0.499247 ] [ 0.735417 0.631095 0.492408 ] [ 0.735417 0.868905 0.992408 ] [ 0.843706 0.295305 0.000753 ] [ 0.843706 0.204695 0.500753 ] [ 0.252332 0.069406 0.613878 ] [ 0.322579 0.997397 0.824156 ] [ 0.623037 0.491449 0.276423 ] [ 0.939587 0.451325 0.081974 ] [ 0.392453 0.075514 0.118221 ] [ 0.964367 0.361909 0.022785 ] [ 0.677421 0.497397 0.675844 ] [ 0.11887 0.056645 0.446566 ] [ 0.88113 0.943355 0.553434 ] [ 0.408771 0.528949 0.175326 ] [ 0.060413 0.951325 0.418026 ] [ 0.747668 0.930594 0.386122 ] [ 0.88113 0.556645 0.053434 ] [ 0.376963 0.991449 0.223577 ] [ 0.939587 0.048675 0.581974 ] [ 0.677421 0.002603 0.175844 ] [ 0.376963 0.508551 0.723577 ] [ 0.035633 0.638091 0.977215 ] [ 0.392453 0.424486 0.618221 ] [ 0.591229 0.028949 0.324674 ] [ 0.408771 0.971051 0.675326 ] [ 0.322579 0.502603 0.324156 ] [ 0.964367 0.138091 0.522785 ] [ 0.747668 0.569406 0.886122 ] [ 0.035633 0.861909 0.477215 ] [ 0.591229 0.471051 0.824674 ] [ 0.252332 0.430594 0.113878 ] [ 0.060413 0.548675 0.918026 ] [ 0.11887 0.443355 0.946566 ] [ 0.623037 0.008551 0.776423 ] [ 0.607547 0.924486 0.881779 ] [ 0.607547 0.575514 0.381779 ] [ 0.02248 0.135838 0.088081 ] [ 0.933174 0.208931 0.351646 ] [ 0.431337 0.813322 0.564505 ] [ 0.420804 0.16763 0.114987 ] [ 0.096528 0.094946 0.906962 ] [ 0.251547 0.75899 0.015592 ] [ 0.02248 0.364162 0.588081 ] [ 0.568663 0.313322 0.935495 ] [ 0.066826 0.708931 0.148354 ] [ 0.114517 0.275052 0.067812 ] [ 0.97752 0.864162 0.911919 ] [ 0.253445 0.797529 0.352015 ] [ 0.114517 0.224948 0.567812 ] [ 0.579196 0.83237 0.885013 ] [ 0.251547 0.74101 0.515592 ] [ 0.579196 0.66763 0.385013 ] [ 0.885483 0.724948 0.932188 ] [ 0.066826 0.791069 0.648354 ] [ 0.828045 0.675851 0.5858 ] [ 0.828045 0.824149 0.0858 ] [ 0.885483 0.775052 0.432188 ] [ 0.903472 0.594946 0.593038 ] [ 0.096528 0.405054 0.406962 ] [ 0.503506 0.873646 0.080922 ] [ 0.568663 0.186678 0.435495 ] [ 0.746555 0.297529 0.147985 ] [ 0.171955 0.175851 0.9142 ] [ 0.746555 0.202471 0.647985 ] [ 0.748453 0.25899 0.484408 ] [ 0.97752 0.635838 0.411919 ] [ 0.748453 0.24101 0.984408 ] [ 0.503506 0.626354 0.580922 ] [ 0.933174 0.291069 0.851646 ] [ 0.903472 0.905054 0.093038 ] [ 0.431337 0.686678 0.064505 ] [ 0.171955 0.324149 0.4142 ] [ 0.496494 0.373646 0.419078 ] [ 0.253445 0.702471 0.852015 ] [ 0.496494 0.126354 0.919078 ] [ 0.420804 0.33237 0.614987 ] [ 0.505842 0.416383 0.778025 ] [ 0.628692 0.453939 0.565244 ] [ 0.371308 0.546061 0.434756 ] [ 0.225329 0.598118 0.919252 ] [ 0.776489 0.627668 0.872301 ] [ 0.223511 0.372332 0.127699 ] [ 0.96635 0.890351 0.612918 ] [ 0.196701 0.46986 0.633393 ] [ 0.03365 0.390351 0.887082 ] [ 0.96635 0.609649 0.112918 ] [ 0.371308 0.953939 0.934756 ] [ 0.223511 0.127668 0.627699 ] [ 0.774671 0.098118 0.580748 ] [ 0.196701 0.03014 0.133393 ] [ 0.494158 0.916383 0.721975 ] [ 0.494158 0.583617 0.221975 ] [ 0.505842 0.083617 0.278025 ] [ 0.03365 0.109649 0.387082 ] [ 0.628692 0.046061 0.065244 ] [ 0.774671 0.401882 0.080748 ] [ 0.225329 0.901882 0.419252 ] [ 0.803299 0.96986 0.866607 ] [ 0.776489 0.872332 0.372301 ] [ 0.803299 0.53014 0.366607 ] [ 0.620403 0.12388 0.866276 ] [ 0.002525 0.574673 0.647123 ] [ 0.379597 0.62388 0.633724 ] [ 0.980905 0.287565 0.768762 ] [ 0.002525 0.925327 0.147123 ] [ 0.49631 0.687989 0.324699 ] [ 0.379597 0.87612 0.133724 ] [ 0.620403 0.37612 0.366276 ] [ 0.588252 0.677694 0.098783 ] [ 0.49631 0.812011 0.824699 ] [ 0.303687 0.710045 0.524949 ] [ 0.73574 0.763059 0.395963 ] [ 0.411748 0.322306 0.901217 ] [ 0.696313 0.210045 0.975051 ] [ 0.116719 0.637947 0.370246 ] [ 0.31324 0.701656 0.771599 ] [ 0.26426 0.236941 0.604037 ] [ 0.997475 0.425327 0.352877 ] [ 0.303687 0.789955 0.024949 ] [ 0.876036 0.798757 0.139925 ] [ 0.997475 0.074673 0.852877 ] [ 0.31324 0.798344 0.271599 ] [ 0.876036 0.701243 0.639925 ] [ 0.68676 0.298344 0.228401 ] [ 0.50369 0.312011 0.675301 ] [ 0.123964 0.298757 0.360075 ] [ 0.980905 0.212435 0.268762 ] [ 0.019095 0.712435 0.231238 ] [ 0.883281 0.362053 0.629754 ] [ 0.50369 0.187989 0.175301 ] [ 0.019095 0.787565 0.731238 ] [ 0.68676 0.201656 0.728401 ] [ 0.588252 0.822306 0.598783 ] [ 0.696313 0.289955 0.475051 ] [ 0.883281 0.137947 0.129754 ] [ 0.26426 0.263059 0.104037 ] [ 0.411748 0.177694 0.401217 ] [ 0.73574 0.736941 0.895963 ] [ 0.116719 0.862053 0.870246 ] [ 0.123964 0.201243 0.860075 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "Mo" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" 6.90840221503 "source-unit" "angstrom" } "b" { "source-value" 35.62560404 "source-unit" "angstrom" } "c" { "source-value" 12.8349341499 "source-unit" "angstrom" } "beta" { "source-value" 97.3086364003 "source-unit" "degree" } }