# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c060340-29d2-4a86-83b2-c78e66243a75/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 HoSeO3F / P2_1/c (14) / materials id 558538](https://mdr.nims.go.jp/datasets/eccb83b4-939f-425c-a5ee-39b2e9c25d5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_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>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Ho Se O F   1.0     6.5419662299999999    0.0000000000000000   -0.0301260900000000     0.0000000000000000    6.7953986899999999    0.0000000000000000    -1.0938529699999999    0.0000000000000000    7.0032385300000000 Ho Se O F   4   4  12   4Direct   0.8623390300000000  0.8582190700000000  0.1763090100000000   0.1376609700000000  0.1417809300000000  0.8236909900000000   0.1376609700000000  0.3582190700000000  0.3236909900000000   0.8623390300000000  0.6417809300000000  0.6763090100000000   0.3557855000000000  0.6166578500000000  0.7923672700000000   0.6442145000000000  0.3833421500000000  0.2076327300000000   0.6442145000000000  0.1166578500000000  0.7076327300000000   0.3557855000000000  0.8833421500000000  0.2923672700000000   0.8245742100000000  0.3051937100000000  0.7157643499999999   0.5146032699999998  0.8101808699999999  0.1370229400000000   0.8258561300000000  0.5358515400000000  0.3521461100000000   0.5146032699999998  0.6898191300000001  0.6370229400000000   0.1754257900000000  0.8051937100000000  0.7842356500000001   0.8245742100000000  0.1948062900000000  0.2157643500000000   0.4853967300000000  0.3101808700000000  0.3629770600000000   0.4853967300000000  0.1898191300000000  0.8629770600000000   0.1754257900000000  0.6948062900000000  0.2842356500000000   0.8258561300000000  0.9641484600000000  0.8521461100000001   0.1741438700000000  0.0358515400000000  0.1478538900000000   0.1741438700000000  0.4641484600000000  0.6478538899999999   0.1714513200000000  0.3894966400000000  0.0238778400000000   0.8285486800000000  0.6105033600000001  0.9761221600000000   0.8285486800000000  0.8894966399999999  0.4761221600000000   0.1714513200000000  0.1105033600000000  0.5238778399999999vasp-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     3 0.000 0.000 0.000