# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a12c7fc2-7f72-4ee8-9229-d4106e168f2e/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 LiInI4 / P2_1/c (14) / materials id 541001](https://mdr.nims.go.jp/datasets/d87c155f-d6ad-4149-8fe4-f368bb764ff7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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 In I   1.0     8.2037604200000001    0.0000000000000000    0.0044114400000000     0.0000000000000000    7.4205798300000003    0.0000000000000000    -0.7220012900000000    0.0000000000000000   14.8322020400000003 Li In I   4   4  16Direct   0.1406172600000000  0.9865282500000000  0.8778223200000000   0.8593827400000000  0.4865282500000000  0.6221776800000001   0.8593827400000000  0.0134717500000000  0.1221776800000000   0.1406172600000000  0.5134717500000000  0.3778223200000000   0.3049017900000000  0.8273109400000001  0.1014351100000000   0.6950982100000000  0.3273109400000000  0.3985648900000000   0.6950982100000000  0.1726890600000000  0.8985648900000001   0.3049017900000000  0.6726890599999999  0.6014351099999999   0.3186222400000000  0.6707679900000000  0.9364561800000000   0.6813777599999999  0.1707679900000000  0.5635438200000000   0.6813777599999999  0.3292320100000000  0.0635438200000000   0.3186222400000000  0.8292320100000000  0.4364561800000000   0.8230817400000000  0.8358471500000000  0.9382044400000000   0.1769182600000000  0.3358471500000000  0.5617955600000000   0.1769182600000000  0.1641528500000000  0.0617955600000000   0.8230817400000000  0.6641528500000000  0.4382044400000000   0.0546041000000000  0.6718600900000000  0.1913019600000000   0.9453959000000000  0.1718600900000000  0.3086980400000000   0.9453959000000000  0.3281399100000000  0.8086980400000000   0.0546041000000000  0.8281399100000000  0.6913019600000000   0.5881374900000000  0.8258776800000001  0.2027196600000000   0.4118625100000000  0.3258776800000000  0.2972803400000000   0.4118625100000000  0.1741223200000000  0.7972803400000000   0.5881374900000000  0.6741223199999999  0.7027196600000001vasp-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     2     3     1 0.000 0.000 0.000