# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2c143b78-9e92-4d03-8a58-7b4cdd0eabea/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 TmSeClO3 / Pnma (62) / materials id 558516](https://mdr.nims.go.jp/datasets/42f8ee1e-12dd-4dcc-9cbf-547a78c57b4d)

## 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>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </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 Tm Se Cl O   1.0     7.0845093900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8253250699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6772642900000001 Tm Se Cl O   4   4   4  12Direct   0.4002109300000000  0.7500000000000000  0.0395079200000000   0.9002109300000000  0.7500000000000000  0.4604920800000000   0.5997890699999999  0.2500000000000000  0.9604920800000000   0.0997890700000000  0.2500000000000000  0.5395079199999999   0.2975210300000000  0.7500000000000000  0.6329818199999999   0.7975210300000000  0.7500000000000000  0.8670181800000000   0.7024789700000000  0.2500000000000000  0.3670181800000000   0.2024789700000000  0.2500000000000000  0.1329818200000000   0.0605405400000000  0.7500000000000000  0.1819008300000000   0.4394594600000000  0.2500000000000000  0.6819008300000000   0.5605405400000000  0.7500000000000000  0.3180991700000000   0.9394594600000000  0.2500000000000000  0.8180991700000000   0.2501711700000000  0.7500000000000000  0.8238404200000000   0.1428608800000000  0.5705021200000000  0.5658939000000001   0.1428608800000000  0.9294978800000000  0.5658939000000001   0.2498288300000000  0.2500000000000000  0.3238404200000000   0.3571391200000000  0.0705021200000000  0.0658939000000000   0.3571391200000000  0.4294978800000000  0.0658939000000000   0.7498288300000000  0.2500000000000000  0.1761595800000000   0.6428608800000000  0.9294978800000000  0.9341060999999999   0.7501711700000000  0.7500000000000000  0.6761595800000000   0.8571391200000000  0.4294978800000000  0.4341061000000000   0.8571391200000000  0.0705021200000000  0.4341061000000000   0.6428608800000000  0.5705021200000000  0.9341060999999999vasp-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