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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
LICENSE
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natsort_license.txt
Plain Text - 1.5 KB - SHA-256: 8ad92dc9a234212573c512519a91c711c856b201052c5b10c88b3161d3f0d67a
PeriodicTable.txt
Plain Text - 954 B - SHA-256: 2bc8c42985a337bd0369329be5c8738d2fa33cbb1ec07ae6a1481477a3bb375d
README.md
Markdown Text - 2.6 KB - SHA-256: 59236e8be18f874ba0edd8474068b4b95c4f60c38bcccbb3c57b87ccc1486297
2022-03-31-00-02-50-swzv1ieq.txt
Plain Text - 1.3 KB - SHA-256: 47ae4a1db808fdf074c98fbe9f9877eee71ec84c75b9b46011b510d8955711ef
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