# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/647683cf-14dd-4fab-9d09-8aea5ddfa70b/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 Li2Ti3ZnO8 / P2_13 (198) / materials id 774797](https://mdr.nims.go.jp/datasets/dcf59434-7241-4986-921a-4d8c2cc90352)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ti Zn O   1.0     8.3361565800000008    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3361565800000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3361565800000008 Li Ti Zn O   8  12   4  32Direct   0.0031053100000000  0.4968946900000000  0.5031053100000000   0.1242601100000000  0.8757398900000000  0.3757398900000000   0.3757398900000000  0.1242601100000000  0.8757398900000000   0.4968946900000000  0.5031053100000000  0.0031053100000000   0.5031053100000000  0.0031053100000000  0.4968946900000000   0.6242601100000000  0.6242601100000000  0.6242601100000000   0.8757398900000000  0.3757398900000000  0.1242601100000000   0.9968946900000000  0.9968946900000000  0.9968946900000000   0.1194481400000000  0.6275889299999999  0.1357064200000000   0.1275889300000000  0.3642935800000000  0.8805518600000000   0.1357064200000000  0.1194481400000000  0.6275889299999999   0.3642935800000000  0.8805518600000000  0.1275889300000000   0.3724110700000000  0.6357064200000000  0.3805518600000000   0.3805518600000000  0.3724110700000000  0.6357064200000000   0.6194481400000000  0.8724110700000001  0.8642935800000000   0.6275889299999999  0.1357064200000000  0.1194481400000000   0.6357064200000000  0.3805518600000000  0.3724110700000000   0.8642935800000000  0.6194481400000000  0.8724110700000001   0.8724110700000001  0.8642935800000000  0.6194481400000000   0.8805518600000000  0.1275889300000000  0.3642935800000000   0.2469649000000000  0.7469649000000000  0.7530351000000000   0.2530351000000000  0.2530351000000000  0.2530351000000000   0.7469649000000000  0.7530351000000000  0.2469649000000000   0.7530351000000000  0.2469649000000000  0.7469649000000000   0.1090542700000000  0.1269640200000000  0.3894449100000000   0.1105550900000000  0.8909457300000000  0.6269640200000000   0.1116175400000000  0.6116175400000000  0.8883824600000000   0.1236803900000000  0.1421614000000000  0.8591200400000000   0.1269640200000000  0.3894449100000000  0.1090542700000000   0.1393207200000000  0.3606792800000000  0.6393207200000000   0.1408799600000000  0.6236803900000000  0.3578386000000000   0.1421614000000000  0.8591200400000000  0.1236803900000000   0.3578386000000000  0.1408799600000000  0.6236803900000000   0.3591200400000000  0.3763196100000000  0.8578386000000000   0.3606792800000000  0.6393207200000000  0.1393207200000000   0.3730359800000000  0.6105550900000001  0.6090542700000000   0.3763196100000000  0.8578386000000000  0.3591200400000000   0.3883824600000000  0.3883824600000000  0.3883824600000000   0.3894449100000000  0.1090542700000000  0.1269640200000000   0.3909457300000000  0.8730359800000000  0.8894449100000000   0.6090542700000000  0.3730359800000000  0.6105550900000001   0.6105550900000001  0.6090542700000000  0.3730359800000000   0.6116175400000000  0.8883824600000000  0.1116175400000000   0.6236803900000000  0.3578386000000000  0.1408799600000000   0.6269640200000000  0.1105550900000000  0.8909457300000000   0.6393207200000000  0.1393207200000000  0.3606792800000000   0.6408799600000000  0.8763196100000000  0.6421614000000000   0.6421614000000000  0.6408799600000000  0.8763196100000000   0.8578386000000000  0.3591200400000000  0.3763196100000000   0.8591200400000000  0.1236803900000000  0.1421614000000000   0.8606792800000000  0.8606792800000000  0.8606792800000000   0.8730359800000000  0.8894449100000000  0.3909457300000000   0.8763196100000000  0.6421614000000000  0.6408799600000000   0.8883824600000000  0.1116175400000000  0.6116175400000000   0.8894449100000000  0.3909457300000000  0.8730359800000000   0.8909457300000000  0.6269640200000000  0.1105550900000000vasp-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     2     2 0.000 0.000 0.000