# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36eb5834-60e8-48b4-99b4-42c33fd5d10e/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 TbSeClO3 / Pnma (62) / materials id 554903](https://mdr.nims.go.jp/datasets/2e1fd434-9297-435d-be03-cd90d9f16a58)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Tb Se Cl O   1.0     7.1565055500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9583703699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8144315100000004 Tb Se Cl O   4   4   4  12Direct   0.6037091700000000  0.2500000000000000  0.9603911400000000   0.3962908300000000  0.7500000000000000  0.0396088600000000   0.1037091700000000  0.2500000000000000  0.5396088600000000   0.8962908300000000  0.7500000000000000  0.4603911400000000   0.2959109100000000  0.7500000000000000  0.6317782000000001   0.2040890900000000  0.2500000000000000  0.1317782000000000   0.7959109100000000  0.7500000000000000  0.8682217999999999   0.7040890900000000  0.2500000000000000  0.3682218000000000   0.5550012900000000  0.7500000000000000  0.3201584100000000   0.0550012900000000  0.7500000000000000  0.1798415900000000   0.4449987100000000  0.2500000000000000  0.6798415900000000   0.9449987100000000  0.2500000000000000  0.8201584100000000   0.1446084100000000  0.5722701000000000  0.5659294800000000   0.8553915900000000  0.0722701000000000  0.4340705200000000   0.2505028900000000  0.2500000000000000  0.3198072600000000   0.1446084100000000  0.9277299000000000  0.5659294800000000   0.3553915900000000  0.4277299000000000  0.0659294800000000   0.6446084100000000  0.9277299000000000  0.9340705200000000   0.7494971100000001  0.7500000000000000  0.6801927400000001   0.7505028900000000  0.2500000000000000  0.1801927400000000   0.8553915900000000  0.4277299000000000  0.4340705200000000   0.3553915900000000  0.0722701000000000  0.0659294800000000   0.2494971100000000  0.7500000000000000  0.8198072600000000   0.6446084100000000  0.5722701000000000  0.9340705200000000vasp-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     3     3     2 0.000 0.000 0.000