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- &control
- outdir='C:/Users/barneslab/QE/out'
- prefix='magnesite',
- /
- &system
- ibrav= 4, a=4.6330, c=15.0160, nat= 15, ntyp= 3,
- ecutwfc = 12,
- /
- &electrons
- /
- ATOMIC_SPECIES
- Mg 24.305 Mg.pw91-np-van.UPF
- C 12.011 C.pw91-van_ak.UPF
- O 15.999 O.pw91-van_ak.UPF
- ATOMIC_POSITIONS
- C 0.000000 0.000000 3.754000
- O 1.291541 0.000000 3.754000
- O -0.645771 1.118508 3.754000
- O -0.645771 -1.118508 3.754000
- Mg 2.316500 1.337432 5.005333
- O 3.987229 1.118508 3.754000
- O 1.670729 2.893788 3.754000
- O 3.341459 2.674864 6.256667
- O 0.645771 1.556356 6.256667
- O 2.962271 -0.218924 6.256667
- Mg -0.000000 -2.674864 5.005333
- Mg -2.316500 1.337432 5.005333
- Mg -2.316500 -1.337432 2.502667
- Mg 2.316500 -1.337432 2.502667
- Mg 0.000000 2.674864 2.502667
- K_POINTS automatic
- 2 2 2 0 0 0
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