# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19d6b51d-e5ba-4201-b491-473d5dd60424/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 Cs2TlCl5 / Pnma (62) / materials id 541696](https://mdr.nims.go.jp/datasets/42923d11-af55-4f94-b46d-d334e57a7dc4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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>    <rc><c>  80</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Tl Cs Cl   1.0     9.2803528899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4153874100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.8919640300000005 Tl Cs Cl   4   8  20Direct   0.8111365400000000  0.7500000000000000  0.0699618300000000   0.1888634600000000  0.2500000000000000  0.9300381700000000   0.3111365400000000  0.7500000000000000  0.4300381700000000   0.6888634600000000  0.2500000000000000  0.5699618300000000   0.9669886700000000  0.2500000000000000  0.2015794700000000   0.0330113300000000  0.7500000000000000  0.7984205300000000   0.4669886700000000  0.2500000000000000  0.2984205300000000   0.5330113300000000  0.7500000000000000  0.7015794700000000   0.8241824600000001  0.7500000000000000  0.4213804000000000   0.1758175400000000  0.2500000000000000  0.5786196000000000   0.3241824600000000  0.7500000000000000  0.0786196000000000   0.6758175399999999  0.2500000000000000  0.9213804000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6541713800000000  0.4903038800000000  0.1232217500000000   0.3458286200000000  0.9903038800000000  0.8767782500000000   0.1541713800000000  0.0096961200000000  0.3767782500000000   0.8458286200000000  0.5096961200000000  0.6232217500000000   0.3458286200000000  0.5096961200000000  0.8767782500000000   0.6541713800000000  0.0096961200000000  0.1232217500000000   0.8458286200000000  0.9903038800000000  0.6232217500000000   0.1541713800000000  0.4903038800000000  0.3767782500000000   0.7022092400000000  0.7500000000000000  0.9127339800000001   0.2977907600000000  0.2500000000000000  0.0872660200000000   0.2022092400000000  0.7500000000000000  0.5872660199999999   0.7977907600000000  0.2500000000000000  0.4127339800000000   0.9765696200000000  0.7500000000000000  0.2030773200000000   0.0234303800000000  0.2500000000000000  0.7969226800000000   0.4765696200000000  0.7500000000000000  0.2969226800000000   0.5234303800000000  0.2500000000000000  0.7030773200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     2     3     1 0.000 0.000 0.000