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3,241 to 3,250 of 3,929 Results
Ba2+-attachment-path-alpha-1-27-Part-2.txt
Plain Text - 157.9 KB - SHA-256: 5ab3fb19ad6eedc46e68619f31b56135af4ad77de4a3e6c376c7d441e4877b84
Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.27, Part 2: inner-sphere complex – complete attachment of the Ba2+ ion.
Bidentate-Filling_threshold_8-25D-1-not-converged-INPUT.txt
Plain Text - 4.6 KB - SHA-256: 646a037f564d57a53c8b021790c943096afafcd070276c2bc2c98865dfdffcd3
Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 8.25D-1, input-structure - not converged.
Bidentate-Filling_threshold_9-5D-1.txt
Plain Text - 7.7 KB - SHA-256: 57d2ea4a35286d3c7cc7846091edce848d66e922b27b4728ae157e26cce0b100
Simulation data of the Ba2+-bidentate structure with two bonds to two sulfates with implicit water, filling-threshold = 9.5D-1.
Bidentate-SSCS_and_explicit_water-not-completely-converged.txt
Plain Text - 8.7 KB - SHA-256: 92e5521494d8005ce838eafd3e5396011c7b9480dec056109790f5f07ebd90af
Simulation data of bidentate structure with two bonds to two sulfates – the first hydration shell of the attaching Ba2+ simulated with explicit water, other water simulated implicitly, filling-threshold = 8.25D-1 – not fully converged.
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
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