# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3a6509f9-5dca-4838-a285-9c7dc20aec34/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 SrTh2Se5 / P2_1/c (14) / materials id 17282](https://mdr.nims.go.jp/datasets/0b0a78d0-7062-416b-a3cf-16aa39efd665)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 321.497800     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 Se Sr Th   1.0     8.6972327000000007    0.0000000000000000   -0.0056690500000000     0.0000000000000000    7.8445617399999996    0.0000000000000000    -0.0089285000000000    0.0000000000000000   12.3776022399999999 Se Sr Th  20   4   8Direct   0.5461566200000000  0.1633355600000000  0.0990024500000000   0.7254429099999999  0.1716532800000000  0.8134973800000000   0.7254429099999999  0.3283467200000000  0.3134973800000000   0.2745570900000000  0.8283467200000000  0.1865026200000000   0.2761087300000000  0.4608850000000000  0.0008136000000000   0.7238912700000000  0.9608850000000000  0.4991864000000000   0.7238912700000000  0.5391150000000000  0.9991864000000000   0.2761087300000000  0.0391150000000000  0.5008136000000001   0.7369105600000000  0.8021191200000000  0.2194963700000000   0.2630894400000000  0.3021191200000000  0.2805036300000000   0.2630894400000000  0.1978808800000000  0.7805036300000000   0.5461566200000000  0.3366644400000000  0.5990024500000000   0.9551632800000001  0.1753408500000000  0.0876166700000000   0.0448367200000000  0.6753408500000000  0.4123833300000000   0.0448367200000000  0.8246591500000000  0.9123833300000000   0.9551632800000001  0.3246591500000000  0.5876166700000001   0.7369105600000000  0.6978808800000000  0.7194963700000000   0.4538433800000000  0.6633355599999999  0.4009975500000000   0.4538433800000000  0.8366644400000001  0.9009975500000000   0.2745570900000000  0.6716532800000000  0.6865026200000000   0.9943297000000000  0.0384319800000000  0.3264022600000000   0.0056703000000000  0.5384319799999999  0.1735977400000000   0.0056703000000000  0.9615680200000000  0.6735977399999999   0.9943297000000000  0.4615680200000000  0.8264022600000001   0.2481685000000000  0.4224086000000000  0.5102869100000000   0.2481685000000000  0.0775914000000000  0.0102869100000000   0.7518315000000000  0.5775914000000000  0.4897130900000000   0.7518315000000000  0.9224086000000000  0.9897130900000000   0.4990660700000000  0.4783925100000000  0.8204948400000001   0.5009339300000000  0.9783925100000000  0.6795051599999999   0.5009339300000000  0.5216074900000001  0.1795051600000000   0.4990660700000000  0.0216074900000000  0.3204948400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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     2 0.000 0.000 0.000