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LDA-200-444.txt
Plain Text - 1.9 KB - SHA-256: 268a2b760405f3bd118c9a110c7bb314ac56dd791ce06eab4d8cf71fb00cc6a6
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: LDA, Cutoff energy (ecutwfc): 200, k-points: 444
obtuse-high.txt
Plain Text - 7.7 KB - SHA-256: f891274ae221fdb5c2923807a404fa192953302936c348ca6fa38c553fa80d18
Simulation data of the Ba2+-inner-sphere complex configuration at the high position of the obtuse [120] step on the (001) surface with implicit water.
obtuse-low.txt
Plain Text - 7.7 KB - SHA-256: cb9d4f8beccf38312221d876db1c1916370d539b641568d88250b6fa23ecb1f5
Simulation data of the Ba2+-inner-sphere complex configuration at the low position of the obtuse [120] step on the (001) surface with implicit water.
pbe-200-444.txt
Plain Text - 1.9 KB - SHA-256: 2dcd7eccf463ae86f9ccaa96172ff8299e665d3df0c5bd89dfa637f61b58b4cf
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbe, Cutoff energy (ecutwfc): 200, k-points: 444
pbe-50-334.txt
Plain Text - 1.9 KB - SHA-256: 6862fd2873b87f530ed1086a9104d9f1379fed1cd01b5d33cc26b6ea8ac44c7d
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbe, Cutoff energy (ecutwfc): 50, k-points: 334
pbesol-100-444.txt
Plain Text - 1.9 KB - SHA-256: fca5c1278dad225be7c99d562b8827fad6274e6b18aaddb278b1d6fe22a0f39f
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 100, k-points: 444
pbesol-200-222.txt
Plain Text - 1.9 KB - SHA-256: 2f252ce2abafbf8e37a9e529844729b2f6bf0f2d43883b7c0cad73bade33023f
Simulation data of the barite unit cell relaxation with Exchange-correlation functional: pbesol, Cutoff energy (ecutwfc): 200, k-points: 222
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
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