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381 to 390 of 3,525 Results
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
LNOX.nc
Network Common Data Form - 750.9 KB - SHA-256: 3602cac497af95307cfbd7381a082b72d0cc108b1b72c2a70cb436efda881e97
CAABA/MECCA version 4.5.6-rc.1 output at 298 K and low NOx
MNOX.nc
Network Common Data Form - 750.9 KB - SHA-256: 5abc088375293e60edfe9ea6c06b54c1f425f7a78ee1c297bbec50122a305caf
CAABA/MECCA version 4.5.6-rc.1 output at 298 K and medium NOx
OLD_278.nc
Network Common Data Form - 664.3 KB - SHA-256: 1cea2cb8a89e27142523f7ef6e20a06a11cfa308c0d5ed0479afa416ac9480e0
CAABA/MECCA version 4.5.5 output at 278 K
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