# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe50d151-1f46-4797-955e-fdc722ad14da/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 HoTa3O9 / Pnma (62) / materials id 779846](https://mdr.nims.go.jp/datasets/a0690352-f9f4-4b75-a98b-3ba3ad0a09e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  72</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/POSCAR-unitcell Ho Ta O   1.0     6.3721518599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5558400099999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.4070814899999995 Ho Ta O   4  12  36Direct   0.5593650400000000  0.7500000000000000  0.4662431000000000   0.9406349600000000  0.2500000000000000  0.9662431000000000   0.0593650400000000  0.7500000000000000  0.0337569000000000   0.4406349600000000  0.2500000000000000  0.5337569000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6953430400000000  0.5027629100000000  0.7110748000000000   0.6953430400000000  0.9972370900000000  0.7110748000000000   0.8046569600000000  0.0027629100000000  0.2110748000000000   0.8046569600000000  0.4972370900000000  0.2110748000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1953430400000000  0.5027629100000000  0.7889252000000000   0.1953430400000000  0.9972370900000000  0.7889252000000000   0.3046569600000000  0.0027629100000000  0.2889252000000000   0.3046569600000000  0.4972370900000000  0.2889252000000000   0.5084712400000000  0.5504011900000000  0.8421081600000000   0.5084712400000000  0.9495988100000000  0.8421081600000000   0.5745894300000001  0.2500000000000000  0.9703300300000000   0.6134512100000000  0.5420438200000000  0.3316715500000000   0.6134512100000000  0.9579561800000000  0.3316715500000000   0.6486389000000000  0.7500000000000000  0.6633736800000001   0.6976420600000000  0.2500000000000000  0.6892912700000000   0.7013445100000000  0.0317553000000000  0.5346031600000001   0.7013445100000000  0.4682447000000000  0.5346031600000001   0.7986554900000000  0.5317552999999999  0.0346031600000000   0.7986554900000000  0.9682447000000000  0.0346031600000000   0.8023579400000000  0.7500000000000000  0.1892912700000000   0.8513611000000000  0.2500000000000000  0.1633736800000000   0.8865487900000000  0.0420438200000000  0.8316715500000000   0.8865487900000000  0.4579561800000000  0.8316715500000000   0.9254105700000000  0.7500000000000000  0.4703300300000000   0.9915287600000000  0.0504011900000000  0.3421081600000000   0.9915287600000000  0.4495988100000000  0.3421081600000000   0.0084712400000000  0.5504011900000000  0.6578918400000000   0.0084712400000000  0.9495988100000000  0.6578918400000000   0.0745894300000000  0.2500000000000000  0.5296699700000000   0.1134512100000000  0.5420438200000000  0.1683284500000000   0.1134512100000000  0.9579561800000000  0.1683284500000000   0.1486389000000000  0.7500000000000000  0.8366263200000000   0.1976420600000000  0.2500000000000000  0.8107087300000000   0.2013445100000000  0.0317553000000000  0.9653968400000000   0.2013445100000000  0.4682447000000000  0.9653968400000000   0.2986554900000000  0.5317552999999999  0.4653968400000000   0.2986554900000000  0.9682447000000000  0.4653968400000000   0.3023579400000000  0.7500000000000000  0.3107087300000000   0.3513611000000000  0.2500000000000000  0.3366263200000000   0.3865487900000000  0.0420438200000000  0.6683284500000000   0.3865487900000000  0.4579561800000000  0.6683284500000000   0.4254105700000000  0.7500000000000000  0.0296699700000000   0.4915287600000000  0.0504011900000000  0.1578918400000000   0.4915287600000000  0.4495988100000000  0.1578918400000000vasp-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