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atom Ti 1.806 0 0 atom Ti -1.806 0 0 spec Ti 1.200 0.7 bonds Ti Ti 1.000 6.000 0.200 0.8 tmat -1.000 0.000 0.000 -0.000 -1.000 0.000 0.000 0.000 1.000 dist 15.000 inc 5.000 scale 20.000 rfac 1.00 bfac 2.00 gramp 0.000 0.000 switches 1 0 1 1 0 1 1 0 0 |
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