# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/012bfd7e-2e75-411c-b6d7-3015bd30b90a/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 TmCuPbSe3 / Pnma (62) / materials id 640324](https://mdr.nims.go.jp/datasets/733feb41-5fc8-4b5d-bc52-c0139ce32367)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  24</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 = 479.242400     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 Tm Cu Pb Se   1.0    10.3270901700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9741064800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3505293500000004 Tm Cu Pb Se   4   4   4  12Direct   0.5163794300000000  0.7500000000000000  0.7449730500000000   0.9836205700000000  0.2500000000000000  0.2449730500000000   0.4836205700000000  0.2500000000000000  0.2550269500000000   0.0163794300000000  0.7500000000000000  0.7550269500000000   0.2604597200000000  0.2500000000000000  0.7805637100000000   0.2395402800000000  0.7500000000000000  0.2805637100000000   0.7395402799999999  0.7500000000000000  0.2194362900000000   0.7604597200000001  0.2500000000000000  0.7194362900000000   0.7708952500000000  0.7500000000000000  0.5069760900000000   0.2708952500000000  0.7500000000000000  0.9930239100000000   0.7291047500000001  0.2500000000000000  0.0069760900000000   0.2291047500000000  0.2500000000000000  0.4930239100000000   0.5469660700000001  0.7500000000000000  0.1128894400000000   0.9219394100000000  0.7500000000000000  0.1057881400000000   0.2364440200000000  0.2500000000000000  0.1708103300000000   0.4219394100000000  0.7500000000000000  0.3942118600000000   0.2635559800000000  0.7500000000000000  0.6708103300000000   0.4530339300000000  0.2500000000000000  0.8871105600000000   0.9530339300000000  0.2500000000000000  0.6128894400000000   0.0780605900000000  0.2500000000000000  0.8942118600000000   0.5780605900000000  0.2500000000000000  0.6057881400000000   0.7364440200000000  0.2500000000000000  0.3291896700000000   0.0469660700000000  0.7500000000000000  0.3871105600000000   0.7635559800000000  0.7500000000000000  0.8291896700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     1 0.000 0.000 0.000