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pbesol-200-333.txt
Plain Text - 1.9 KB - SHA-256: 0cd9fa7ad51dea65d29b2e8fabd6df7ec8fa688aef130ddc05232e453521dd22
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 333
pbesol-200-444.txt
Plain Text - 1.9 KB - SHA-256: 06861a8fff040c694ea2b5539340dae2dd1b2572210479bed34feaf3f90657ff
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 444
pbesol-200-666.txt
Plain Text - 1.9 KB - SHA-256: 82918a879e5383b988ea3c498a308dd46c9875277004dcb843513795083fe83f
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 666
pbesol-20-444.txt
Plain Text - 1.9 KB - SHA-256: ec4c1a95518508f3334db8dbd39098f788c3f4c6929a3f0251a8b669f7580d40
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 20, k-points: 444
pbesol-400-444.txt
Plain Text - 1.9 KB - SHA-256: 28229d9cc92931df9b77fd6b8a40b5e817c5d9162df61a16537e8e9f95c860d0
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 400, k-points: 444
pbesol-50-334.txt
Plain Text - 1.9 KB - SHA-256: 6ee95c5bad3605c259dfec744f8d601d0a43215e02d3d81b1d94f9b403c5add7
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 50, k-points: 334
pbesol-50-444.txt
Plain Text - 1.9 KB - SHA-256: 63044856eaad2885bf7cab1c883f69745dd7ff4cfa0c42fda37e686e84884dad
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc):50, k-points: 444
BASE_278.nc
Network Common Data Form - 750.9 KB - SHA-256: 995ac3804868f261737effa788d173ff7f45c3ccf64adb9f2268d796c651ab5d
CAABA/MECCA version 4.5.6-rc.1 output at 278 K
BASE_298.nc
Network Common Data Form - 750.9 KB - SHA-256: fdae78bea6c498a5c4eff19c45637f190106a35a91443d0b91b209fe7f580660
CAABA/MECCA version 4.5.6-rc.1 output at 298 K
HNOX.nc
Network Common Data Form - 750.9 KB - SHA-256: 6adf89f88e9b6813c95f66a43facf621c3a538fbedd7e39475ea166d243e57b2
CAABA/MECCA version 4.5.6-rc.1 output at 298 K and high NOx
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