# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de52b6d6-8bdb-4809-a8d7-8d4bbeec95e7/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 Na2ZrF6 / P2_1/c (14) / materials id 27307](https://mdr.nims.go.jp/datasets/eb9d3b89-9cd7-4631-a599-0df3e4b21256)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 F Na Zr   1.0     5.5647863800000001    0.0000000000000000    0.0161298700000000     0.0000000000000000    5.4034195599999997    0.0000000000000000    -1.6282231199999999    0.0000000000000000   15.9836545399999999 F Na Zr  24   8   4Direct   0.1315853600000000  0.1719780400000000  0.4875430200000000   0.8684146400000000  0.6719780399999999  0.0124569800000000   0.8684146400000000  0.8280219600000001  0.5124569800000001   0.1315853600000000  0.3280219600000000  0.9875430200000000   0.5693432600000000  0.2160499800000000  0.3179210400000000   0.4306567400000000  0.7160499800000000  0.1820789600000000   0.4306567400000000  0.7839500200000000  0.6820789600000000   0.5693432600000000  0.2839500200000000  0.8179210400000000   0.3936965700000000  0.2656931500000000  0.1361164400000000   0.6063034300000000  0.7656931499999999  0.3638835600000000   0.6063034300000000  0.7343068500000001  0.8638835600000000   0.3936965700000000  0.2343068500000000  0.6361164400000000   0.9796613400000000  0.7155773000000001  0.6665290400000000   0.0203386600000000  0.2155773000000000  0.8334709600000000   0.0203386600000000  0.2844227000000000  0.3334709600000000   0.9796613400000000  0.7844227000000000  0.1665290400000000   0.9367528700000000  0.1854316600000000  0.6479445500000001   0.0632471300000000  0.6854316600000000  0.8520554499999999   0.0632471300000000  0.8145683400000000  0.3520554500000000   0.9367528700000000  0.3145683400000000  0.1479445500000000   0.6563141299999999  0.2266979300000000  0.9762167500000000   0.3436858700000000  0.7266979300000000  0.5237832499999999   0.3436858700000000  0.7733020700000000  0.0237832500000000   0.6563141299999999  0.2733020700000000  0.4762167500000000   0.6718243100000000  0.5032950400000000  0.5921917800000001   0.3281756900000000  0.0032950400000000  0.9078082199999999   0.3281756900000000  0.4967049600000000  0.4078082200000000   0.6718243100000000  0.9967049600000000  0.0921917800000000   0.7557844400000000  0.5335941100000000  0.2524990200000000   0.2442155600000000  0.0335941100000000  0.2475009800000000   0.2442155600000000  0.4664058900000000  0.7475009800000000   0.7557844400000000  0.9664058900000000  0.7524990200000000   0.8253958299999999  0.4512014600000000  0.9012354300000001   0.1746041700000000  0.9512014600000001  0.5987645699999999   0.1746041700000000  0.5487985399999999  0.0987645700000000   0.8253958299999999  0.0487985400000000  0.4012354300000000vasp-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     4     4     1 0.000 0.000 0.000