# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a780c26-1172-4f0e-992f-a0d77d580df6/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 NaHoF4 / I4_1/amd (141) / materials id 675798](https://mdr.nims.go.jp/datasets/39046bbf-a3af-4785-94f2-f9fab4c53e6b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  64</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 Na Ho F   1.0     5.3858307099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.3858307099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5890983100000007 Na Ho F   4   4  16Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.2300021900000000  0.3750000000000000   0.2699978100000000  0.7500000000000000  0.1250000000000000   0.2699978100000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.7699978100000000  0.3750000000000000   0.7300021900000000  0.2500000000000000  0.1250000000000000   0.7300021900000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.7699978100000000  0.3750000000000000   0.2500000000000000  0.2300021900000000  0.3750000000000000   0.2500000000000000  0.7300021900000000  0.8750000000000000   0.7699978100000000  0.2500000000000000  0.6250000000000000   0.7699978100000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.2699978100000000  0.8750000000000000   0.2300021900000000  0.7500000000000000  0.6250000000000000   0.2300021900000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.2699978100000000  0.8750000000000000   0.7500000000000000  0.7300021900000000  0.8750000000000000vasp-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