# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d10bcd6b-091d-44e3-b87f-1cd533c3991a/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 TbCuPbSe3 / Pnma (62) / materials id 601286](https://mdr.nims.go.jp/datasets/f5a651de-1197-43f2-8a7a-277b21275972)

## 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>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 Tb Cu Pb Se   1.0    10.4859860499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.0059381500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3805850300000007 Tb Cu Pb Se   4   4   4  12Direct   0.9806774100000000  0.2500000000000000  0.7570848800000000   0.5193225900000000  0.7500000000000000  0.2570848800000000   0.4806774100000000  0.2500000000000000  0.7429151199999999   0.0193225900000000  0.7500000000000000  0.2429151200000000   0.2366649400000000  0.7500000000000000  0.7206784900000001   0.2633350600000000  0.2500000000000000  0.2206784900000000   0.7366649400000000  0.7500000000000000  0.7793215099999999   0.7633350600000000  0.2500000000000000  0.2793215100000000   0.2230845900000000  0.2500000000000000  0.5058267200000000   0.7769154100000000  0.7500000000000000  0.4941732800000000   0.2769154100000000  0.7500000000000000  0.0058267200000000   0.7230845900000000  0.2500000000000000  0.9941732800000000   0.9523544200000000  0.2500000000000000  0.3871810400000000   0.9127696800000000  0.7500000000000000  0.8965304800000000   0.5872303200000000  0.2500000000000000  0.3965304800000000   0.0476455800000000  0.7500000000000000  0.6128189600000000   0.4523544200000000  0.2500000000000000  0.1128189600000000   0.0872303200000000  0.2500000000000000  0.1034695200000000   0.2653322700000000  0.7500000000000000  0.3300343400000000   0.5476455800000000  0.7500000000000000  0.8871810400000000   0.4127696800000000  0.7500000000000000  0.6034695200000000   0.7653322700000000  0.7500000000000000  0.1699656600000000   0.7346677300000000  0.2500000000000000  0.6699656600000000   0.2346677300000000  0.2500000000000000  0.8300343400000000vasp-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