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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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201.txt
Plain Text - 10.4 KB - SHA-256: e7e304d4b18f05037386975bf58da22782a4ccb255fefe2bd87aa536cc6dc454
Simulation data of the relaxation of the barite (201) surface in vacuum.
210-5_layers-SSCS.txt
Plain Text - 8.5 KB - SHA-256: 5ffd3189450ece82e0723d9b19969e6ed6c530626b5653fb09d466a77fc0608f
Simulation data of the relaxation of the barite (210) surface, 5 Ba-layers slab with implicit water.
210-5_layers-vacuum.txt
Plain Text - 8.5 KB - SHA-256: a3ce17ca796f51fad5745eee8962c1cb7769f385f25f2c4f0dddaaa369c79b5c
Simulation data of the relaxation of the barite (210) surface, 5 Ba-layers slab in vacuum.
210-8-layers-SSCS.txt
Plain Text - 13.6 KB - SHA-256: d1c00c0a08a04d2ccef51c500e007c90c1febb276229f2f9f04577e3d19405cb
Simulation data of the relaxation of the barite (210) surface, 8 Ba-layers slab with implicit water.
210-8_layers-vacuum.txt
Plain Text - 13.6 KB - SHA-256: eaf2440c79fbf6bf7512da3e49efa296a2503acd277abdde7a811c1d005837f4
Simulation data of the relaxation of the barite (210) surface, 8 Ba-layers slab in vacuum.
210.txt
Plain Text - 8.5 KB - SHA-256: c0cefd6de013141f2afbb18da4f51e215070f4796886e06d973d620baa514b35
Simulation data of the relaxation of the barite (210) surface in vacuum.
211.txt
Plain Text - 16.8 KB - SHA-256: 0e0bcd74cf274a86326f2eb0ebb2675a80116ac02b6e5639bcf745be0847abe6
Simulation data of the relaxation of the barite (211) surface in vacuum.
acute-high.txt
Plain Text - 7.7 KB - SHA-256: 36fd9e4ad696d63ffe658ed09cd242f869109dbf41723df0a1ae03221cf07f0f
Simulation data of the Ba2+-inner-sphere complex configuration at the high position of the acute [120] step on the (001) surface with implicit water.
acute-low.txt
Plain Text - 7.7 KB - SHA-256: 91506fb8f467c88ab8781e19803e250ee2cc12f27eaac0a3d5f9e1ff6a1ada18
Simulation data of the Ba2+-inner-sphere complex configuration at the low position of the acute [120] step on the (001) surface with implicit water.
Ba2+-Attachment-path-alpha-1-255-Movie.xyz
chemical/x-xyz - 254.3 KB - SHA-256: a6c317e7a1857a6e8fe93cc635595c1e7e3415a7c80da06f495c5bfb1c323a59
Simulation of the Ba2+ attachment to the stepped barite (001) surface with implicit water, alpha = 1.255: complete Ba2+ attachment process as a sequence of the simulated intermediate structures.
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