# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fc700bb1-f28c-4862-b065-33a07d999114/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 Sr4Ti3O10 / I4/mmm (139) / materials id 31213](https://mdr.nims.go.jp/datasets/cd2d875e-416a-40d5-839d-fb3465139aa6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Ti Sr   1.0     3.8962452100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8962452100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.0428785699999992 O Ti Sr  20   6   8Direct   0.0000000000000000  0.5000000000000000  0.1390208700000000   0.5000000000000000  0.5000000000000000  0.2902740100000000   0.0000000000000000  0.0000000000000000  0.2097259900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0695687200000000   0.5000000000000000  0.5000000000000000  0.4304312800000000   0.5000000000000000  0.0000000000000000  0.1390208700000000   0.0000000000000000  0.5000000000000000  0.3609791300000000   0.5000000000000000  0.0000000000000000  0.3609791300000000   0.5000000000000000  0.0000000000000000  0.6390208700000000   0.0000000000000000  0.0000000000000000  0.7902740100000000   0.5000000000000000  0.5000000000000000  0.7097259899999999   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5695687199999999   0.0000000000000000  0.0000000000000000  0.9304312800000000   0.0000000000000000  0.5000000000000000  0.6390208700000000   0.5000000000000000  0.0000000000000000  0.8609791300000000   0.0000000000000000  0.5000000000000000  0.8609791300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.3596434500000000   0.0000000000000000  0.0000000000000000  0.1403565500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.8596434500000000   0.5000000000000000  0.5000000000000000  0.6403565500000000   0.5000000000000000  0.5000000000000000  0.0685016500000000   0.0000000000000000  0.0000000000000000  0.4314983500000000   0.0000000000000000  0.0000000000000000  0.2976792700000000   0.5000000000000000  0.5000000000000000  0.2023207300000000   0.0000000000000000  0.0000000000000000  0.5685016500000000   0.5000000000000000  0.5000000000000000  0.9314983500000000   0.5000000000000000  0.5000000000000000  0.7976792699999999   0.0000000000000000  0.0000000000000000  0.7023207300000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     5     5     1 0.000 0.000 0.000