# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f229f1af-c046-4c5b-9f4c-6a3fd61f573a/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 GaH4NF4 / I4/mcm (140) / materials id 24091](https://mdr.nims.go.jp/datasets/9e4c6f28-2daf-4cac-b4e4-54b7e54eee2a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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>    <rc><c>   4</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </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 H N F Ga   1.0     5.2650691299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2650691299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7387658800000008 H N F Ga  16   4  16   4Direct   0.3875745300000000  0.8875745300000000  0.2022872900000000   0.1124254700000000  0.6124254700000000  0.2977127100000000   0.8875745300000000  0.3875745300000000  0.2977127100000000   0.6124254700000000  0.8875745300000000  0.2977127100000000   0.3875745300000000  0.1124254700000000  0.2977127100000000   0.1124254700000000  0.3875745300000000  0.2022872900000000   0.8875745300000000  0.6124254700000000  0.2022872900000000   0.6124254700000000  0.1124254700000000  0.2022872900000000   0.8875745300000000  0.3875745300000000  0.7022872900000000   0.6124254700000000  0.1124254700000000  0.7977127100000000   0.3875745300000000  0.8875745300000000  0.7977127100000000   0.1124254700000000  0.3875745300000000  0.7977127100000000   0.8875745300000000  0.6124254700000000  0.7977127100000000   0.6124254700000000  0.8875745300000000  0.7022872900000000   0.3875745300000000  0.1124254700000000  0.7022872900000000   0.1124254700000000  0.6124254700000000  0.7022872900000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.3168994800000000  0.1831005200000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.3548923000000000   0.0000000000000000  0.0000000000000000  0.3548923000000000   0.0000000000000000  0.0000000000000000  0.1451077000000000   0.1831005200000000  0.6831005200000000  0.5000000000000000   0.8168994800000000  0.3168994800000000  0.5000000000000000   0.6831005200000000  0.8168994800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1451077000000000   0.8168994800000000  0.6831005200000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.8548922999999999   0.5000000000000000  0.5000000000000000  0.8548922999999999   0.5000000000000000  0.5000000000000000  0.6451077000000001   0.6831005200000000  0.1831005200000000  0.0000000000000000   0.3168994800000000  0.8168994800000000  0.0000000000000000   0.1831005200000000  0.3168994800000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6451077000000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000