{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbca" } "basis-atom-coordinates" { "source-value" [ [ 0.931981 0.991259 0.343551 ] [ 0.568019 0.991259 0.843551 ] [ 0.773425 0.986234 0.315296 ] [ 0.726575 0.986234 0.815296 ] [ 0.684325 0.976119 0.416562 ] [ 0.815675 0.976119 0.916562 ] [ 0.947847 0.966652 0.462673 ] [ 0.552153 0.966652 0.962673 ] [ 0.705195 0.943565 0.003168 ] [ 0.794805 0.943565 0.503168 ] [ 0.322064 0.943063 0.081559 ] [ 0.177936 0.943063 0.581559 ] [ 0.500313 0.852926 0.883156 ] [ 0.999687 0.852926 0.383156 ] [ 0.89125 0.851988 0.291722 ] [ 0.60875 0.851988 0.791722 ] [ 0.911808 0.809597 0.47987 ] [ 0.588192 0.809597 0.97987 ] [ 0.395701 0.767303 0.374001 ] [ 0.104299 0.767303 0.874001 ] [ 0.895701 0.732697 0.374001 ] [ 0.604299 0.732697 0.874001 ] [ 0.411808 0.690403 0.47987 ] [ 0.088192 0.690403 0.97987 ] [ 0.39125 0.648012 0.291722 ] [ 0.10875 0.648012 0.791722 ] [ 0.000313 0.647074 0.883156 ] [ 0.499687 0.647074 0.383156 ] [ 0.822064 0.556937 0.081559 ] [ 0.677936 0.556937 0.581559 ] [ 0.205195 0.556435 0.003168 ] [ 0.294805 0.556435 0.503168 ] [ 0.447847 0.533348 0.462673 ] [ 0.052153 0.533348 0.962673 ] [ 0.315675 0.523881 0.916562 ] [ 0.184325 0.523881 0.416562 ] [ 0.273425 0.513766 0.315296 ] [ 0.226575 0.513766 0.815296 ] [ 0.431981 0.508741 0.343551 ] [ 0.068019 0.508741 0.843551 ] [ 0.931981 0.491259 0.156449 ] [ 0.568019 0.491259 0.656449 ] [ 0.773425 0.486234 0.184704 ] [ 0.726575 0.486234 0.684704 ] [ 0.684325 0.476119 0.083438 ] [ 0.815675 0.476119 0.583438 ] [ 0.947847 0.466652 0.037327 ] [ 0.552153 0.466652 0.537327 ] [ 0.705195 0.443565 0.496832 ] [ 0.794805 0.443565 0.996832 ] [ 0.322064 0.443063 0.418441 ] [ 0.177936 0.443063 0.918441 ] [ 0.500313 0.352926 0.616844 ] [ 0.999687 0.352926 0.116844 ] [ 0.89125 0.351988 0.208278 ] [ 0.60875 0.351988 0.708278 ] [ 0.911808 0.309597 0.02013 ] [ 0.588192 0.309597 0.52013 ] [ 0.395701 0.267303 0.125999 ] [ 0.104299 0.267303 0.625999 ] [ 0.895701 0.232697 0.125999 ] [ 0.604299 0.232697 0.625999 ] [ 0.411808 0.190403 0.02013 ] [ 0.088192 0.190403 0.52013 ] [ 0.39125 0.148012 0.208278 ] [ 0.10875 0.148012 0.708278 ] [ 0.000313 0.147074 0.616844 ] [ 0.499687 0.147074 0.116844 ] [ 0.822064 0.056937 0.418441 ] [ 0.677936 0.056937 0.918441 ] [ 0.294805 0.056435 0.996832 ] [ 0.205195 0.056435 0.496832 ] [ 0.447847 0.033348 0.037327 ] [ 0.052153 0.033348 0.537327 ] [ 0.315675 0.023881 0.583438 ] [ 0.184325 0.023881 0.083438 ] [ 0.273425 0.013766 0.184704 ] [ 0.226575 0.013766 0.684704 ] [ 0.431981 0.008741 0.156449 ] [ 0.068019 0.008741 0.656449 ] [ 0.080154 0.989163 0.071437 ] [ 0.419846 0.989163 0.571437 ] [ 0.231234 0.962785 0.249246 ] [ 0.268766 0.962785 0.749246 ] [ 0.735506 0.961817 0.079701 ] [ 0.764494 0.961817 0.579701 ] [ 0.493979 0.94111 0.201681 ] [ 0.006021 0.94111 0.701681 ] [ 0.684077 0.908696 0.340291 ] [ 0.815923 0.908696 0.840291 ] [ 0.700543 0.878007 0.469905 ] [ 0.799457 0.878007 0.969905 ] [ 0.412159 0.873623 0.359346 ] [ 0.087841 0.873623 0.859346 ] [ 0.318998 0.834545 0.068793 ] [ 0.181002 0.834545 0.568793 ] [ 0.108419 0.833277 0.373175 ] [ 0.391581 0.833277 0.873175 ] [ 0.91654 0.828173 0.215059 ] [ 0.58346 0.828173 0.715059 ] [ 0.80695 0.768793 0.315287 ] [ 0.69305 0.768793 0.815287 ] [ 0.320976 0.760345 0.446152 ] [ 0.179024 0.760345 0.946152 ] [ 0.948592 0.751436 0.542927 ] [ 0.551408 0.751436 0.042927 ] [ 0.051408 0.748564 0.042927 ] [ 0.448592 0.748564 0.542927 ] [ 0.820976 0.739655 0.446152 ] [ 0.679024 0.739655 0.946152 ] [ 0.30695 0.731207 0.315287 ] [ 0.19305 0.731207 0.815287 ] [ 0.41654 0.671827 0.215059 ] [ 0.08346 0.671827 0.715059 ] [ 0.891581 0.666723 0.873175 ] [ 0.608419 0.666723 0.373175 ] [ 0.818998 0.665455 0.068793 ] [ 0.681002 0.665455 0.568793 ] [ 0.912159 0.626377 0.359346 ] [ 0.587841 0.626377 0.859346 ] [ 0.200543 0.621993 0.469905 ] [ 0.299457 0.621993 0.969905 ] [ 0.315923 0.591304 0.840291 ] [ 0.184077 0.591304 0.340291 ] [ 0.993979 0.55889 0.201681 ] [ 0.506021 0.55889 0.701681 ] [ 0.235506 0.538183 0.079701 ] [ 0.264494 0.538183 0.579701 ] [ 0.731234 0.537215 0.249246 ] [ 0.768766 0.537215 0.749246 ] [ 0.580154 0.510837 0.071437 ] [ 0.919846 0.510837 0.571437 ] [ 0.419846 0.489163 0.928563 ] [ 0.080154 0.489163 0.428563 ] [ 0.231234 0.462785 0.250754 ] [ 0.268766 0.462785 0.750754 ] [ 0.735506 0.461817 0.420299 ] [ 0.764494 0.461817 0.920299 ] [ 0.493979 0.44111 0.298319 ] [ 0.006021 0.44111 0.798319 ] [ 0.684077 0.408696 0.159709 ] [ 0.815923 0.408696 0.659709 ] [ 0.700543 0.378007 0.030095 ] [ 0.799457 0.378007 0.530095 ] [ 0.412159 0.373623 0.140654 ] [ 0.087841 0.373623 0.640654 ] [ 0.318998 0.334545 0.431207 ] [ 0.181002 0.334545 0.931207 ] [ 0.391581 0.333277 0.626825 ] [ 0.108419 0.333277 0.126825 ] [ 0.91654 0.328173 0.284941 ] [ 0.58346 0.328173 0.784941 ] [ 0.80695 0.268793 0.184713 ] [ 0.69305 0.268793 0.684713 ] [ 0.320976 0.260345 0.053848 ] [ 0.179024 0.260345 0.553848 ] [ 0.551408 0.251436 0.457073 ] [ 0.948592 0.251436 0.957073 ] [ 0.448592 0.248564 0.957073 ] [ 0.051408 0.248564 0.457073 ] [ 0.820976 0.239655 0.053848 ] [ 0.679024 0.239655 0.553848 ] [ 0.30695 0.231207 0.184713 ] [ 0.19305 0.231207 0.684713 ] [ 0.41654 0.171827 0.284941 ] [ 0.08346 0.171827 0.784941 ] [ 0.891581 0.166723 0.626825 ] [ 0.608419 0.166723 0.126825 ] [ 0.818998 0.165455 0.431207 ] [ 0.681002 0.165455 0.931207 ] [ 0.912159 0.126377 0.140654 ] [ 0.587841 0.126377 0.640654 ] [ 0.299457 0.121993 0.530095 ] [ 0.200543 0.121993 0.030095 ] [ 0.315923 0.091304 0.659709 ] [ 0.184077 0.091304 0.159709 ] [ 0.993979 0.05889 0.298319 ] [ 0.506021 0.05889 0.798319 ] [ 0.264494 0.038183 0.920299 ] [ 0.235506 0.038183 0.420299 ] [ 0.768766 0.037215 0.750754 ] [ 0.731234 0.037215 0.250754 ] [ 0.919846 0.010837 0.928563 ] [ 0.580154 0.010837 0.428563 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" "H" "H" "H" "H" "H" "H" "H" "H" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.72918424 "source-unit" "angstrom" } "b" { "source-value" 10.86115272 "source-unit" "angstrom" } "c" { "source-value" 14.80590194 "source-unit" "angstrom" } }