Published May 31, 2019
| Version v1
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Supplementary files for "Pressure-enhanced ferroelectric polarisation in polar perovskite-like [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal-organic framework"
Description
DFT optimised structures for the paper: Pressure-enhanced ferroelectric polarisation in polar perovskite-like [C2H5NH3]Na0.5Cr0.5(HCOO)3 metal-organic framework. See the paper for additional information on the computational setup.
Files are named HP or LP for high-pressure and low-pressure phases, followed by the pressure as calculated by DFT. The HP structure was optimized in two different space groups and are labelled accordingly. The DFT optimized structure without volume restrictions is found in opt-vol.POSCAR
Files
Files
(137.0 kB)
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md5:dc420bfd4c7ce4c90e347bdaf2c404c9
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md5:d5238fe797ae27f4becf69c4b4cff17a
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md5:9f6bd187f11bad172fdf34ee7df91cfe
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md5:5f1bf5e2961fe76090a61c38f606c509
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md5:2c803de58d107ba5e315ae79dd099d70
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md5:8cdf1718142464df7884ce1622b21271
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md5:712d528b348a2f17cd0141731eed6af1
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md5:71e54db9d9ad32039bb632fb1ca62464
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md5:e0d461ea0d651d3cf38242b6dcef677e
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md5:69be33173ddcc18943e2e81ca9f72ef3
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md5:9c78672ade453be6c2e590784b09b352
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md5:0c911a76f555b04fb576643c1543da78
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Additional details
Related works
- Is supplement to
- 10.1039/C9TC01924C (DOI)