Unraveling Hidden Order and Dynamics in a Heterogeneous Ferroelectric System Using Machine Learning
10.13139/OLCF/1773493We uploaded two batches of datasets: Batch-a) Equilibrium dynamics at a constant temperature at zero electric-field, with one trajectory each for 4-different defect structures (i.e. SETs 1 to 4). Each trajectory has a time-step of 0.25 fs, and is run for 7775000 time-steps, with snapshots written out every 4 time-steps (i.e. every 1fs); and Batch-b) Non-Equilibrium dynamics at a constant temperature with the same 0.25 fs time-step, but data dumped every 500 times-steps (i.e. every 125fs) for each of the SETs. The total trajectory of each defect structure (i.e. each SETs 1 to 4) is 2800000 time-steps (5600 snapshots), with stepping of electric-field by 0.01 V/Ã…, after every 100,000 time-steps (i.e. every 200 snapshots), from E=0 to E=0.05 V/Ã… to E = -0.05 V/Ã… to E=0.05 V/Ã….
Published: 2021-04-05 09:56:10 Download DatasetDataset Properties
Field | Value |
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Authors |
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Project Identifier | CNMS |
Dataset Type | AS Animations/Simulations |
Subjects |
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Keywords |
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Software Needed | Paraview |
Originating Organizations | Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States) |
Sponsoring Organizations | Office of Science (SC) |
DOE Contract | KC0403040 ERKCZ01 |
Other Identifying Numbers | MAT222 |
Acknowledgements
Papers using this dataset are requested to include the following text in their acknowledgements:
*Support for 10.13139/OLCF/1773493 is provided by the U.S. Department of Energy, project CNMS under Contract KC0403040 ERKCZ01. This research used resources of the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility.