# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eee3953a-ceb2-479d-9c8a-e68640e3ae7c/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 Cs3LiI4 / P2_1/m (11) / materials id 569238](https://mdr.nims.go.jp/datasets/c75b6199-a864-499a-8e3e-b7ff40384051)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cs Li I   1.0     5.1165096300000004    0.0000000000000000   -0.0144879800000000     0.0000000000000000    9.0583907499999992    0.0000000000000000    -2.5010421100000002    0.0000000000000000   16.7739195999999993 Cs Li I   6   2   8Direct   0.3699422800000000  0.2500000000000000  0.7388642400000001   0.7266043200000001  0.2500000000000000  0.4551514200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6300577199999999  0.7500000000000000  0.2611357600000000   0.2733956800000000  0.7500000000000000  0.5448485800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8704002900000000  0.7500000000000000  0.7397844300000000   0.1295997100000000  0.2500000000000000  0.2602155700000000   0.9533637800000000  0.2500000000000000  0.9063592200000000   0.8198410899999999  0.9970220900000000  0.6380732400000000   0.5937840599999999  0.2500000000000000  0.1882879700000000   0.1801589100000000  0.0029779100000000  0.3619267600000000   0.8198410899999999  0.5029779100000000  0.6380732400000000   0.1801589100000000  0.4970220900000000  0.3619267600000000   0.0466362200000000  0.7500000000000000  0.0936407800000000   0.4062159400000000  0.7500000000000000  0.8117120300000000vasp-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     4     2     1 0.000 0.000 0.000