# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2932107-42fb-4ffd-a3f8-2bf116fd2545/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 Y2ReO5 / P4/n (85) / materials id 779456](https://mdr.nims.go.jp/datasets/c9194599-e9cd-40c1-8587-018a12c3e3ec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>   8</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  40</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 = 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 Y Re O   1.0     8.4463832599999993    0.0000000200000000    0.0000000000000000    -0.0000000200000000    8.4463832599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5926122200000004 Y Re O   8   4  20Direct   0.3511153700000000  0.3589359500000000  0.2498377400000000   0.3589359500000000  0.6488846300000000  0.7501622600000000   0.6410640500000000  0.3511153700000000  0.7501622600000000   0.6488846300000000  0.6410640500000000  0.2498377400000000   0.8511153700000000  0.8589359500000000  0.7501622600000000   0.8589359500000000  0.1488846300000000  0.2498377400000000   0.1410640500000000  0.8511153700000000  0.2498377400000000   0.1488846300000000  0.1410640500000000  0.7501622600000000   0.5000000000000000  0.0000000000000000  0.5472921600000000   0.5000000000000000  0.0000000000000000  0.1461138100000000   0.0000000000000000  0.5000000000000000  0.4527078400000000   0.0000000000000000  0.5000000000000000  0.8538861900000000   0.2958373200000000  0.9060864100000000  0.6050508200000000   0.2965258000000000  0.0959992500000000  0.0963758000000000   0.4060864100000000  0.2041626800000000  0.6050508200000000   0.4040007500000000  0.7965258000000000  0.0963758000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5959992500000000  0.2034742000000000  0.0963758000000000   0.5939135900000000  0.7958373200000000  0.6050508200000000   0.7034742000000000  0.9040007500000000  0.0963758000000000   0.7041626800000000  0.0939135900000000  0.6050508200000000   0.7958373200000000  0.4060864100000000  0.3949491800000000   0.7965258000000000  0.5959992500000000  0.9036242000000000   0.9060864100000000  0.7041626800000000  0.3949491800000000   0.9040007500000000  0.2965258000000000  0.9036242000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0959992500000000  0.7034742000000000  0.9036242000000000   0.0939135900000000  0.2958373200000000  0.3949491800000000   0.2034742000000000  0.4040007500000000  0.9036242000000000   0.2041626800000000  0.5939135900000000  0.3949491800000000vasp-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     2     2     4 0.000 0.000 0.000