# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c84a7c9e-45f0-4cfe-85df-39cf71621c71/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for CsLiF2 / C2/c (15) / materials id 7594](https://mdr.nims.go.jp/datasets/8ce9fc53-682b-4e17-9cb2-4a1e5f227ecf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Li F Cs   1.0     5.9641464800000001    0.0000000000000000   -0.0539980000000000     0.0000000000000000   11.5746222400000001    0.0000000000000000    -0.5953760100000000    0.0000000000000000    8.0328056900000000 Li F Cs   8  16   8Direct   0.2453122300000000  0.1996614100000000  0.8606128000000000   0.2546877700000000  0.3003385900000000  0.1393872000000000   0.7453122300000000  0.3003385900000000  0.3606128000000000   0.7546877700000000  0.1996614100000000  0.6393872000000000   0.7453122300000000  0.6996614100000000  0.8606128000000000   0.7546877700000000  0.8003385900000000  0.1393872000000000   0.2453122300000000  0.8003385900000000  0.3606128000000000   0.2546877700000000  0.6996614100000000  0.6393872000000000   0.0000000000000000  0.1270354900000000  0.7500000000000000   0.0000000000000000  0.3180404600000000  0.2500000000000000   0.5000000000000000  0.3729645100000000  0.2500000000000000   0.5000000000000000  0.1819595400000000  0.7500000000000000   0.7810069400000000  0.3567967900000000  0.5793737000000000   0.2189930600000000  0.3567967900000000  0.9206263000000000   0.7189930600000001  0.1432032100000000  0.4206263000000000   0.2810069400000000  0.1432032100000000  0.0793737000000000   0.5000000000000000  0.6270354899999999  0.7500000000000000   0.5000000000000000  0.8180404600000000  0.2500000000000000   0.0000000000000000  0.8729645100000000  0.2500000000000000   0.0000000000000000  0.6819595400000000  0.7500000000000000   0.2810069400000000  0.8567967900000000  0.5793737000000000   0.7189930600000001  0.8567967900000000  0.9206263000000000   0.2189930600000000  0.6432032100000000  0.4206263000000000   0.7810069400000000  0.6432032100000000  0.0793737000000000   0.2360974000000000  0.0914937000000000  0.4319436300000000   0.7639026000000000  0.0914937000000000  0.0680563700000000   0.2639026000000000  0.4085063000000000  0.5680563700000000   0.7360974000000000  0.4085063000000000  0.9319436300000000   0.7360974000000000  0.5914937000000000  0.4319436300000000   0.2639026000000000  0.5914937000000000  0.0680563700000000   0.7639026000000000  0.9085063000000000  0.5680563700000000   0.2360974000000000  0.9085063000000000  0.9319436300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000