# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e8c0860-ad86-4a2c-b3ac-6bbd8ef31c4a/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 TiH8(NF3)2 / P-3m1 (164) / materials id 696590](https://mdr.nims.go.jp/datasets/3fb48092-7454-47f8-a9ef-e426b8d2c559)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</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/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 Ti H N F   1.0     5.7301494200000000    0.0000000000000000    0.0000000000000000    -2.8650747100000000    4.9624549599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9803998199999997 Ti H N F   1   8   2   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.9753031500000000   0.3333333300000000  0.6666666700000000  0.0246968500000000   0.4323370300000000  0.8646740600000000  0.2962566000000000   0.1353259400000000  0.5676629700000000  0.2962566000000000   0.4323370300000000  0.5676629700000000  0.2962566000000000   0.5676629700000000  0.1353259400000000  0.7037434000000000   0.8646740600000000  0.4323370300000000  0.7037434000000000   0.5676629700000000  0.4323370300000000  0.7037434000000000   0.6666666700000000  0.3333333300000000  0.7668922800000000   0.3333333300000000  0.6666666700000000  0.2331077200000000   0.3125233900000000  0.1562616900000000  0.2148415100000000   0.8437383100000000  0.1562616900000000  0.2148415100000000   0.8437383100000000  0.6874766100000000  0.2148415100000000   0.6874766100000000  0.8437383100000000  0.7851584899999999   0.1562616900000000  0.8437383100000000  0.7851584899999999   0.1562616900000000  0.3125233900000000  0.7851584899999999vasp-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     4 0.000 0.000 0.000