Published December 31, 2018
| Version v1
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Supplementary data for "Stability and flexibility of Heterometallic Formate Perovskites with the Dimethylammonium Cation: Pressure-induced Phase transitions and Density Functional Theory Calculations"
Description
Optimized structures for DMANaCr, DMAKCr and DMAZn.
For each structure there is a zip-file containing the force constants used for the phonon calculation, the phonon frequencies at the gamma point, the calculated thermal properties and the phonon partial density of states.
For further information see the associated paper.
Files
Phonons-DMAKCr.zip
Files
(2.6 MB)
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md5:66171d6172f6c9db3ff9c3064f0209ab
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10.9 kB | Download |
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md5:c26b71d8f1084d6ff14ff0494f09dd49
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16.2 kB | Download |
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md5:2223af0d0f41409647e2c30b4e40880f
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16.2 kB | Download |
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md5:5c2375f44e326451a1b33266a42aae44
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16.2 kB | Download |
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md5:672775515df764ee9d71fad7f7930ad4
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456.5 kB | Preview Download |
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md5:3e76ad0681d21ff5e8cf2dfa59b91db0
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646.5 kB | Preview Download |
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md5:d1b6ea2fe4cc651530c9b07bc773a662
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1.5 MB | Preview Download |
Additional details
Related works
- Is supplement to
- 10.1039/C8CP07131D (DOI)