{ "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" [ [ 0.263774 0.751242 0.634242 ] [ 0.736226 0.251242 0.865758 ] [ 0.736226 0.248758 0.365758 ] [ 0.263774 0.748758 0.134242 ] [ 0.203243 0.220192 0.610632 ] [ 0.796757 0.720192 0.889368 ] [ 0.796757 0.779808 0.389368 ] [ 0.203243 0.279808 0.110632 ] [ 0.199505 0.120567 0.540882 ] [ 0.800495 0.620567 0.959118 ] [ 0.800495 0.879433 0.459118 ] [ 0.199505 0.379433 0.040882 ] [ 0.507214 0.524077 0.722821 ] [ 0.492786 0.024077 0.777179 ] [ 0.492786 0.475923 0.277179 ] [ 0.507214 0.975923 0.222821 ] [ 0.390081 0.415653 0.735024 ] [ 0.609919 0.915653 0.764976 ] [ 0.609919 0.584347 0.264976 ] [ 0.390081 0.084347 0.235024 ] [ 0.974653 0.319785 0.740784 ] [ 0.025347 0.819785 0.759216 ] [ 0.025347 0.680215 0.259216 ] [ 0.974653 0.180215 0.240784 ] [ 0.126527 0.401636 0.767116 ] [ 0.873473 0.901636 0.732884 ] [ 0.873473 0.598364 0.232884 ] [ 0.126527 0.098364 0.267116 ] [ 0.877848 0.308912 0.623311 ] [ 0.122152 0.808912 0.876689 ] [ 0.122152 0.691088 0.376689 ] [ 0.877848 0.191088 0.123311 ] [ 0.968549 0.332488 0.567008 ] [ 0.031451 0.832488 0.932992 ] [ 0.031451 0.667512 0.432992 ] [ 0.968549 0.167512 0.067008 ] [ 0.551907 0.256207 0.580684 ] [ 0.448093 0.756207 0.919316 ] [ 0.448093 0.743793 0.419316 ] [ 0.551907 0.243793 0.080684 ] [ 0.416829 0.202195 0.604049 ] [ 0.583171 0.702195 0.895951 ] [ 0.583171 0.797805 0.395951 ] [ 0.416829 0.297805 0.104049 ] [ 0.685814 0.982876 0.576663 ] [ 0.314186 0.482876 0.923337 ] [ 0.314186 0.017124 0.423337 ] [ 0.685814 0.517124 0.076663 ] [ 0.664246 0.759095 0.61455 ] [ 0.335754 0.259095 0.88545 ] [ 0.335754 0.240905 0.38545 ] [ 0.664246 0.740905 0.11455 ] [ 0.060287 0.385664 0.665366 ] [ 0.939713 0.885664 0.834634 ] [ 0.939713 0.614336 0.334634 ] [ 0.060287 0.114336 0.165366 ] [ 0.536527 0.970135 0.616509 ] [ 0.463473 0.470135 0.883491 ] [ 0.463473 0.029865 0.383491 ] [ 0.536527 0.529865 0.116509 ] [ 0.050453 0.374693 0.728548 ] [ 0.949547 0.874693 0.771452 ] [ 0.949547 0.625307 0.271452 ] [ 0.050453 0.125307 0.228548 ] [ 0.959597 0.346671 0.614368 ] [ 0.040403 0.846671 0.885632 ] [ 0.040403 0.653329 0.385632 ] [ 0.959597 0.153329 0.114368 ] [ 0.502313 0.159745 0.601771 ] [ 0.497687 0.659745 0.898229 ] [ 0.497687 0.840255 0.398229 ] [ 0.502313 0.340255 0.101771 ] [ 0.644778 0.90652 0.606916 ] [ 0.355222 0.40652 0.893084 ] [ 0.355222 0.09348 0.393084 ] [ 0.644778 0.59348 0.106916 ] [ 0.982256 0.813466 0.57443 ] [ 0.017744 0.313466 0.92557 ] [ 0.017744 0.186534 0.42557 ] [ 0.982256 0.686534 0.07443 ] [ 0.26278 0.930304 0.772004 ] [ 0.73722 0.430304 0.727996 ] [ 0.73722 0.069696 0.227996 ] [ 0.26278 0.569696 0.272004 ] [ 0.32438 0.601742 0.509541 ] [ 0.67562 0.101742 0.990459 ] [ 0.67562 0.398258 0.490459 ] [ 0.32438 0.898258 0.009541 ] [ 0.050108 0.745052 0.538603 ] [ 0.949892 0.245052 0.961397 ] [ 0.949892 0.254948 0.461397 ] [ 0.050108 0.754948 0.038603 ] [ 0.035993 0.844511 0.636158 ] [ 0.964007 0.344511 0.863842 ] [ 0.964007 0.155489 0.363842 ] [ 0.035993 0.655489 0.136158 ] [ 0.869195 0.848627 0.550497 ] [ 0.130805 0.348627 0.949503 ] [ 0.130805 0.151373 0.449503 ] [ 0.869195 0.651373 0.050497 ] [ 0.21136 0.762298 0.753886 ] [ 0.78864 0.262298 0.746114 ] [ 0.78864 0.237702 0.246114 ] [ 0.21136 0.737702 0.253886 ] [ 0.323407 0.0089 0.733266 ] [ 0.676593 0.5089 0.766734 ] [ 0.676593 0.9911 0.266734 ] [ 0.323407 0.4911 0.233266 ] [ 0.254577 0.014814 0.823523 ] [ 0.745423 0.514814 0.676477 ] [ 0.745423 0.985186 0.176477 ] [ 0.254577 0.485186 0.323523 ] [ 0.292758 0.784783 0.511453 ] [ 0.707242 0.284783 0.988547 ] [ 0.707242 0.215217 0.488547 ] [ 0.292758 0.715217 0.011453 ] [ 0.315028 0.491409 0.558489 ] [ 0.684972 0.991409 0.941511 ] [ 0.684972 0.508591 0.441511 ] [ 0.315028 0.008591 0.058489 ] [ 0.36194 0.53443 0.4631 ] [ 0.63806 0.03443 0.0369 ] [ 0.63806 0.46557 0.5369 ] [ 0.36194 0.96557 0.9631 ] [ 0.164103 0.432157 0.653595 ] [ 0.835897 0.932157 0.846405 ] [ 0.835897 0.567843 0.346405 ] [ 0.164103 0.067843 0.153595 ] [ 0.472305 0.851842 0.642238 ] [ 0.527695 0.351842 0.857762 ] [ 0.527695 0.148158 0.357762 ] [ 0.472305 0.648158 0.142238 ] [ 0.224603 0.097152 0.589682 ] [ 0.775397 0.597152 0.910318 ] [ 0.775397 0.902848 0.410318 ] [ 0.224603 0.402848 0.089682 ] [ 0.415924 0.52473 0.710996 ] [ 0.584076 0.02473 0.789004 ] [ 0.584076 0.47527 0.289004 ] [ 0.415924 0.97527 0.210996 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 11.1796522 "source-unit" "angstrom" } "b" { "source-value" 6.71860955 "source-unit" "angstrom" } "c" { "source-value" 20.76426417 "source-unit" "angstrom" } "beta" { "source-value" 105.81816491 "source-unit" "degree" } }