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49 lines
1.6 KiB
Text
49 lines
1.6 KiB
Text
&GLOBAL
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PROJECT c_5_ZrO2
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RUN_TYPE ENERGY
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&END GLOBAL
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&FORCE_EVAL
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METHOD Quickstep
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&DFT
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&QS
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METHOD PM6
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&SE
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&END SE
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&END QS
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&SCF
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MAX_SCF 0
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&END SCF
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&END DFT
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&SUBSYS
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&CELL
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#ZrO_2 & P2_1/c-C_{2h}^5 #14 & Baddeleyite & mP12 & Wyckoff v I p 244
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A 5.14540000 0.00000000 0.00000000
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B 0.00000000 5.20750000 0.00000000
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C -0.85213078 0.00000000 5.24188970
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&END CELL
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&COORD
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SCALED
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Zr 0.27580000 0.04040000 0.20890000 1.24109120 0.21038300 1.09503076
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Zr -0.27580000 0.54040000 0.29110000 -1.66715659 2.81413300 1.52591409
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Zr -0.27580000 -0.04040000 -0.20890000 -1.24109120 -0.21038300 -1.09503076
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Zr 0.27580000 0.45960000 0.70890000 0.81502581 2.39336700 3.71597561
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O 0.06900000 0.34200000 0.34500000 0.06104748 1.78096500 1.80845195
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O -0.06900000 0.84200000 0.15500000 -0.48711287 4.38471500 0.81249290
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O -0.06900000 -0.34200000 -0.34500000 -0.06104748 -1.78096500 -1.80845195
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O 0.06900000 0.15800000 0.84500000 -0.36501791 0.82278500 4.42939680
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O 0.45100000 0.75800000 0.47900000 1.91240476 3.94728500 2.51086517
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O -0.45100000 0.25800000 0.02100000 -2.33847015 1.34353500 0.11007968
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O -0.45100000 -0.75800000 -0.47900000 -1.91240476 -3.94728500 -2.51086517
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O 0.45100000 -0.25800000 0.97900000 1.48633937 -1.34353500 5.13181002
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&END COORD
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&PRINT
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&SYMMETRY
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CHECK_SYMMETRY 2/m
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&END SYMMETRY
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&END PRINT
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&TOPOLOGY
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CONNECTIVITY OFF
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&END TOPOLOGY
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&END SUBSYS
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&END FORCE_EVAL
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