# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35d7a5b7-1f7e-41b8-95db-767f422ce084/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 Na2AlZnF7 / Imma (74) / materials id 559982](https://mdr.nims.go.jp/datasets/5c7518f0-0a2b-44f6-bc93-101619c4bb3b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  56</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/POSCAR-unitcell Na Al Zn F   1.0     7.0866192799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1487397900000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3860012900000003 Na Al Zn F   8   4   4  28Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.8133269500000000  0.8880401200000000  0.9363587200000000   0.0000000000000000  0.4170305200000000  0.7784766100000000   0.8133269500000000  0.3880401200000000  0.0636412800000000   0.5000000000000000  0.4170305200000000  0.7215233900000000   0.1866730500000000  0.6119598800000000  0.9363587200000000   0.5000000000000000  0.5829694800000000  0.2784766100000000   0.1866730500000000  0.8880401200000000  0.9363587200000000   0.5000000000000000  0.2500000000000000  0.1254649700000000   0.5000000000000000  0.7500000000000000  0.8745350300000000   0.1866730500000000  0.1119598800000000  0.0636412800000000   0.8133269500000000  0.6119598800000000  0.9363587200000000   0.8133269500000000  0.1119598800000000  0.0636412800000000   0.1866730500000000  0.3880401200000000  0.0636412800000000   0.0000000000000000  0.5829694800000000  0.2215233900000000   0.3133269500000000  0.3880401200000000  0.4363587200000000   0.5000000000000000  0.9170305200000000  0.2784766100000000   0.3133269500000000  0.8880401200000000  0.5636412800000000   0.0000000000000000  0.9170305200000000  0.2215233900000000   0.6866730500000000  0.1119598800000000  0.4363587200000000   0.0000000000000000  0.0829694800000000  0.7784766100000000   0.6866730500000000  0.3880401200000000  0.4363587200000000   0.0000000000000000  0.7500000000000000  0.6254649700000000   0.0000000000000000  0.2500000000000000  0.3745350300000000   0.6866730500000000  0.6119598800000000  0.5636412800000000   0.3133269500000000  0.1119598800000000  0.4363587200000000   0.3133269500000000  0.6119598800000000  0.5636412800000000   0.6866730500000000  0.8880401200000000  0.5636412800000000   0.5000000000000000  0.0829694800000000  0.7215233900000000vasp-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     2     3 0.000 0.000 0.000