# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e53406f9-907a-4a4f-bb70-7d22b956a18c/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 Sr3Ti2O7 / I4/mmm (139) / materials id 3349](https://mdr.nims.go.jp/datasets/4ef1b85e-a0bf-45de-b9fc-315c098c161f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Ti Sr   1.0     3.8933829100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8933829100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.2592701200000000 O Ti Sr  14   4   6Direct   0.0000000000000000  0.5000000000000000  0.9037958100000000   0.0000000000000000  0.0000000000000000  0.8058775100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5962041900000000   0.5000000000000000  0.0000000000000000  0.5962041900000000   0.5000000000000000  0.0000000000000000  0.9037958100000000   0.5000000000000000  0.5000000000000000  0.6941224900000000   0.5000000000000000  0.0000000000000000  0.4037958100000000   0.5000000000000000  0.5000000000000000  0.3058775100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0962041900000000   0.0000000000000000  0.5000000000000000  0.0962041900000000   0.0000000000000000  0.5000000000000000  0.4037958100000000   0.0000000000000000  0.0000000000000000  0.1941224900000000   0.5000000000000000  0.5000000000000000  0.5977677600000000   0.0000000000000000  0.0000000000000000  0.9022322400000000   0.0000000000000000  0.0000000000000000  0.0977677600000000   0.5000000000000000  0.5000000000000000  0.4022322400000000   0.5000000000000000  0.5000000000000000  0.8157840400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6842159600000000   0.0000000000000000  0.0000000000000000  0.3157840400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1842159600000000vasp-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