# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ad473e6-50f9-4c5c-b5f9-31f09fb67cf3/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 GaTeO3F / P2_1/c (14) / materials id 558984](https://mdr.nims.go.jp/datasets/495ee4b5-15cd-4e81-89ab-a1681fc6afc4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ga Te O F   1.0     5.0416700399999996    0.0000000000000000    0.0078498400000000     0.0000000000000000    4.9939644100000002    0.0000000000000000    -3.3163476200000002    0.0000000000000000   12.1099194099999998 Ga Te O F   4   4  12   4Direct   0.1053793300000000  0.2393696900000000  0.0702091600000000   0.8946206700000000  0.7393696900000000  0.4297908400000000   0.1053793300000000  0.2606303100000000  0.5702091600000000   0.8946206700000000  0.7606303100000000  0.9297908400000000   0.3250415500000000  0.2896377200000000  0.3279287400000000   0.6749584500000000  0.7896377200000000  0.1720712600000000   0.3250415500000000  0.2103622800000000  0.8279287399999999   0.6749584500000000  0.7103622800000000  0.6720712600000001   0.1317810700000000  0.4348243000000000  0.4324114200000000   0.4501619000000000  0.3914309600000000  0.6654053200000001   0.9350456600000000  0.5770863600000000  0.7999914700000000   0.4501619000000000  0.1085690400000000  0.1654053200000000   0.5498381000000000  0.6085690400000000  0.3345946800000000   0.5498381000000000  0.8914309600000000  0.8345946800000000   0.0649543400000000  0.0770863600000000  0.7000085300000001   0.8682189300000001  0.5651756999999999  0.5675885800000000   0.1317810700000000  0.0651757000000000  0.9324114200000000   0.0649543400000000  0.4229136400000000  0.2000085300000000   0.9350456600000000  0.9229136400000000  0.2999914700000000   0.8682189300000001  0.9348243000000001  0.0675885800000000   0.2417322100000000  0.9364634100000000  0.5138471700000000   0.7582677900000000  0.4364634100000000  0.9861528300000000   0.2417322100000000  0.5635365900000000  0.0138471700000000   0.7582677900000000  0.0635365900000000  0.4861528300000000vasp-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