# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cebbf108-f548-416e-88bc-7494b085ab5a/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 Sr4Bi6Se13 / P2_1/m (11) / materials id 28397](https://mdr.nims.go.jp/datasets/c5c12e0d-1965-4f98-b04a-2849d346f342)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  78</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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>    <rc><c>  36</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 298.158900     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 Bi   1.0    16.9334843900000003    0.0000000000000000   -0.0433805400000000     0.0000000000000000    4.2067695399999998    0.0000000000000000    -0.1801430200000000    0.0000000000000000   18.3752452800000015 Se Sr Bi  26   8  12Direct   0.1165072600000000  0.2500000000000000  0.7764940900000000   0.8834927400000000  0.7500000000000000  0.2235059100000000   0.3764948000000000  0.2500000000000000  0.8329135800000000   0.6235052000000000  0.7500000000000000  0.1670864200000000   0.5666134300000000  0.2500000000000000  0.9860874800000000   0.4333865700000000  0.7500000000000000  0.0139125200000000   0.2335601200000000  0.2500000000000000  0.6281059400000000   0.7664398800000000  0.7500000000000000  0.3718940600000000   0.6059489800000000  0.2500000000000000  0.7373227900000000   0.3940510200000000  0.7500000000000000  0.2626772100000000   0.6040723299999999  0.7500000000000000  0.5365524300000000   0.3959276700000000  0.2500000000000000  0.4634475700000000   0.8563366900000000  0.2500000000000000  0.7362058300000001   0.1436633100000000  0.7500000000000000  0.2637941700000000   0.5802595200000000  0.2500000000000000  0.3216443000000000   0.4197404800000000  0.7500000000000000  0.6783557000000000   0.8045985400000000  0.2500000000000000  0.5642293899999999   0.1954014600000000  0.7500000000000000  0.4357706100000000   0.9765087099999999  0.2500000000000000  0.4122869300000000   0.0234912900000000  0.7500000000000000  0.5877130699999999   0.1999620200000000  0.7500000000000000  0.9448510900000000   0.8000379800000000  0.2500000000000000  0.0551489100000000   0.9583358300000000  0.7500000000000000  0.9110072700000000   0.0416641700000000  0.2500000000000000  0.0889927300000000   0.7168783900000000  0.7500000000000000  0.8617360400000000   0.2831216100000000  0.2500000000000000  0.1382639600000000   0.9876187100000000  0.7500000000000000  0.7462391900000001   0.0123812900000000  0.2500000000000000  0.2537608100000000   0.7283785700000001  0.7500000000000000  0.6807453700000000   0.2716214300000000  0.2500000000000000  0.3192546300000000   0.5142949700000000  0.7500000000000000  0.8400465200000000   0.4857050300000000  0.2500000000000000  0.1599534800000000   0.2565007200000000  0.7500000000000000  0.7703435300000000   0.7434992800000000  0.2500000000000000  0.2296564700000000   0.3296789700000000  0.2500000000000000  0.9774047000000000   0.6703210300000000  0.7500000000000000  0.0225953000000000   0.1739068200000000  0.7500000000000000  0.1176553700000000   0.8260931800000000  0.2500000000000000  0.8823446300000000   0.9173555200000000  0.7500000000000000  0.0774750500000000   0.0826444800000000  0.2500000000000000  0.9225249500000000   0.6878579700000000  0.2500000000000000  0.4540364800000000   0.3121420300000000  0.7500000000000000  0.5459635199999999   0.4909856000000000  0.7500000000000000  0.3831408000000000   0.5090144000000000  0.2500000000000000  0.6168591999999999   0.8929169000000000  0.7500000000000000  0.4834436600000000   0.1070831000000000  0.2500000000000000  0.5165563399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     1     5     1 0.000 0.000 0.000