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Institute of Fusion Energy and Nuclear Waste Management – Nuclear Waste Management (IFN-2) (Forschungszentrum Jülich)
The dataverse of the Institute of Fusion Energy and Nuclear Waste Management – Nuclear Waste Management (IFN-2)
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Bidentate-Filling_threshold_9-5D-1-polarization_density.cube
Unknown - 45.2 MB - SHA-256: f3bfc5e8c20ceb0bb46b7ff8c44ead3d7dad94ca94babea5eab71a55bbdabac3
Simulation data of the hydrated barite surface and the hydration of Ba2+ ions of the bidentate structure with two bonds to two sulfates, filling-threshold = 9.5D-1.
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
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
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