# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3646003-460d-4492-ac5f-bd5a2548f084/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 GaH3NF3 / Aem2 (39) / materials id 643759](https://mdr.nims.go.jp/datasets/2ad0dcf5-ed10-47af-b478-dba4a11d4043)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</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 Ga H N F   1.0     5.4852460000000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4607090400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5888594299999994 Ga H N F   4  12   4  12Direct   0.2503778800000000  0.2500000000000000  0.3919804300000000   0.7496221199999999  0.7500000000000000  0.3919804300000000   0.2503778800000000  0.7500000000000000  0.8919804300000000   0.7496221199999999  0.2500000000000000  0.8919804300000000   0.0224993900000000  0.7500000000000000  0.1234824000000000   0.9775006100000000  0.2500000000000000  0.1234824000000000   0.2833459000000000  0.9037321900000000  0.1390786400000000   0.7166541000000000  0.0962678100000000  0.1390786400000000   0.7166541000000000  0.4037321900000000  0.1390786400000000   0.2833459000000000  0.5962678100000001  0.1390786400000000   0.0224993900000000  0.2500000000000000  0.6234824000000000   0.9775006100000000  0.7500000000000000  0.6234824000000000   0.2833459000000000  0.4037321900000000  0.6390786399999999   0.7166541000000000  0.5962678100000001  0.6390786399999999   0.7166541000000000  0.9037321900000000  0.6390786399999999   0.2833459000000000  0.0962678100000000  0.6390786399999999   0.2051852800000000  0.7500000000000000  0.0948019800000000   0.7948147200000000  0.2500000000000000  0.0948019800000000   0.2051852800000000  0.2500000000000000  0.5948019800000000   0.7948147200000000  0.7500000000000000  0.5948019800000000   0.5000000000000000  0.5000000000000000  0.4049624100000000   0.5000000000000000  0.0000000000000000  0.4049624100000000   0.0000000000000000  0.5000000000000000  0.3696487400000000   0.0000000000000000  0.0000000000000000  0.3696487400000000   0.2837247800000000  0.2500000000000000  0.1985667300000000   0.7162752200000000  0.7500000000000000  0.1985667300000000   0.5000000000000000  0.0000000000000000  0.9049624100000000   0.5000000000000000  0.5000000000000000  0.9049624100000000   0.0000000000000000  0.0000000000000000  0.8696487400000000   0.0000000000000000  0.5000000000000000  0.8696487400000000   0.2837247800000000  0.7500000000000000  0.6985667300000000   0.7162752200000000  0.2500000000000000  0.6985667300000000vasp-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