# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a84a6ffa-e4a2-463f-9661-8c76385dc319/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 Li2ZnI4 / Pnma (62) / materials id 23497](https://mdr.nims.go.jp/datasets/a3f0982b-edb3-4c84-8e44-1df66a35f7df)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     2     3 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>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 Li Zn I   1.0    14.5800175400000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4987642900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9002018899999999 Li Zn I   8   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2619694800000000  0.7500000000000000  0.9982046700000000   0.2380305200000000  0.2500000000000000  0.4982046700000000   0.7380305200000000  0.2500000000000000  0.0017953300000000   0.7619694800000000  0.7500000000000000  0.5017953300000000   0.0857873700000000  0.7500000000000000  0.5983928000000001   0.4142126300000000  0.2500000000000000  0.0983928000000000   0.9142126300000000  0.2500000000000000  0.4016072000000000   0.5857873700000000  0.7500000000000000  0.9016071999999999   0.0888808600000000  0.7500000000000000  0.2252124800000000   0.4111191400000000  0.2500000000000000  0.7252124799999999   0.9111191400000000  0.2500000000000000  0.7747875200000001   0.5888808600000000  0.7500000000000000  0.2747875200000000   0.4220881200000000  0.7500000000000000  0.7472916100000000   0.0779118800000000  0.2500000000000000  0.2472916100000000   0.5779118800000000  0.2500000000000000  0.2527083900000000   0.9220881200000000  0.7500000000000000  0.7527083900000000   0.1673034400000000  0.9932886000000000  0.7543369000000000   0.3326965600000000  0.0067114000000000  0.2543369000000000   0.8326965600000000  0.4932886000000000  0.2456631000000000   0.6673034400000000  0.5067113999999999  0.7456631000000000   0.8326965600000000  0.0067114000000000  0.2456631000000000   0.6673034400000000  0.9932886000000000  0.7456631000000000   0.1673034400000000  0.5067113999999999  0.7543369000000000   0.3326965600000000  0.4932886000000000  0.2543369000000000vasp-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     1     2     3 0.000 0.000 0.000