title Sample input file for superflip: Cr2P2O7 - incommensurate phase, room temperature # See: L. Palatinus, M. Dusek, R. Glaum and B. El Bali (2006) Acta Crystallogr. B62, 556-566 #---------------------- # Crystallographic data #---------------------- dimension 4 cell 7.0192 8.4063 4.6264 90.00 108.61 90.00 voxel 36 48 24 16 qvectors -0.361 0.000 0.471 endqvectors centers 0.0 0.0 0.0 0.0 0.5 0.5 0.0 0.0 endcenters symmetry x1 x2 x3 x4 -x1 x2 -x3 1/2-x4 -x1 -x2 -x3 -x4 x1 -x2 x3 1/2+x4 endsymmetry # Demonstration of the possibility to check for a presence of a symmetry element testsymmetry x1 -x2 x3 x4 endtestsymmetry #------------------------------------ # Control parameters of the algorithm #------------------------------------ delta AUTO weakratio 0.000 biso 0.000 randomseed AUTO searchsymmetry average polish yes 20 #-------------------------------------- # Keywords influencing the output files #-------------------------------------- outputfile cr2p2o7.m81 cr2p2o7.m80 #the latter file contains a list of structure factors - to be used by Janan2000 to produce arbitrary density sections expandedlog no coverage yes # To test the referencefile option, first run superflip on this input file, # rename the result to Cr2P2O7_ref.m81, uncomment the two following lines # and rerun superflip #referencefile Cr2P2O7_ref.m81 #------------------ # Keywords for EDMA #------------------ inputfile cr2p2o7.m81 export cr2p2o7.m40 # Structure format of Jana2000 numberofatoms 22 composition Cr P O chlimlist 0.0500 relative projection yes # this will lead to a projection of the modulated structure onto the physical space -> cr2p2o7.m40 will contain the average structure #---------------- # Reflection list #---------------- reflectionlist unique dataformat amplitude fbegin 0 0 0 2 29.6141853 0 0 0 4 5.9497900 -2 0 0 -4 6.4498062 -2 0 0 -2 7.9498429 -2 0 0 0 85.9220581 -2 0 0 2 53.1836433 -2 0 0 4 18.8440971 -4 0 0 -4 5.7358522 -4 0 0 -2 52.8989601 -4 0 0 0 306.4859009 -4 0 0 2 11.7089710 -4 0 0 4 9.1378336 -6 0 0 -4 5.6656861 -6 0 0 -2 27.9034042 -6 0 0 0 305.0350647 -6 0 0 2 83.6648026 -6 0 0 4 5.3572383 -8 0 0 -4 7.9246449 -8 0 0 -2 24.7669144 -8 0 0 0 15.3427505 6 0 1 -4 11.9791489 6 0 1 -2 32.2908630 6 0 1 0 21.6078682 6 0 1 2 11.1937485 6 0 1 4 6.4575539 4 0 1 -4 7.1063352 4 0 1 -2 86.9563141 4 0 1 0 452.4698792 4 0 1 2 28.3725224 4 0 1 4 6.5498095 2 0 1 -4 4.6797438 2 0 1 -2 15.6044865 2 0 1 0 135.5887146 2 0 1 2 22.1359444 2 0 1 4 6.3245554 0 0 1 -4 10.9681358 0 0 1 0 157.2889099 0 0 1 2 17.9471455 0 0 1 4 4.4384685 -2 0 1 -4 3.4641016 -2 0 1 -2 28.9205818 -2 0 1 0 767.7761841 -2 0 1 2 101.8002930 -2 0 1 4 5.7183914 -4 0 1 -4 7.8676553 -4 0 1 -2 9.5603352 -4 0 1 0 27.4718037 -4 0 1 2 66.0371094 -4 0 1 4 9.6850405 -6 0 1 -4 11.0679722 -6 0 1 -2 46.5478249 -6 0 1 0 89.0881577 -6 0 1 2 24.6941280 -6 0 1 4 7.8421936 -8 0 1 -4 5.6745043 -8 0 1 -2 6.3007936 -8 0 1 0 125.1279373 -8 0 1 2 54.1784096 6 0 2 -4 7.3959451 6 0 2 -2 30.8204479 6 0 2 0 257.5482483 6 0 2 2 25.9499531 4 0 2 -4 16.2941704 4 0 2 -2 53.3704033 4 0 2 0 185.0081024 4 0 2 2 10.0548496 4 0 2 4 7.2180328 2 0 2 -4 5.9916611 2 0 2 -2 52.0922279 2 0 2 0 565.4580688 2 0 2 2 17.7510567 2 0 2 4 9.4710083 0 0 2 -4 4.5166359 0 0 2 -2 15.2610617 0 0 2 0 206.3075409 0 0 2 2 21.8174248 0 0 2 4 5.3385391 -2 0 2 -2 48.2959633 -2 0 2 0 329.0387573 -2 0 2 2 34.8754921 -2 0 2 4 15.1129084 -4 0 2 -4 5.1575189 -4 0 2 -2 29.6951180 -4 0 2 0 485.2878418 -4 0 2 2 51.5916672 -4 0 2 4 6.0663004 -6 0 2 -4 14.3457308 -6 0 2 -2 14.8121567 -6 0 2 0 77.5390244 -6 0 2 2 57.7910042 -6 0 2 4 7.2180328 -8 0 2 -4 7.8612976 -8 0 2 -2 23.8558159 -8 0 2 0 7.4565406 6 0 3 -4 6.9426222 6 0 3 -2 27.0832043 4 0 3 -4 6.6181569 4 0 3 -2 8.2764730 4 0 3 0 239.3518372 4 0 3 2 6.5878677 2 0 3 -4 13.6967154 2 0 3 -2 18.8202019 2 0 3 0 289.0851135 2 0 3 2 28.7871494 2 0 3 4 6.7230945 0 0 3 -4 3.7148352 0 0 3 -2 31.3368797 0 0 3 0 289.4194336 0 0 3 2 29.9833279 0 0 3 4 8.0498447 -2 0 3 -4 5.0000000 -2 0 3 -2 11.5325623 -2 0 3 0 220.2128448 -2 0 3 2 49.3295021 -2 0 3 4 5.5497746 -4 0 3 -4 9.8183498 -4 0 3 -2 66.1611633 -4 0 3 0 13.8238926 -4 0 3 2 68.0132294 -4 0 3 4 11.9582605 -6 0 3 -4 5.0892043 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