# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd9de491-79bd-40cd-9d96-d2fdbdfe54aa/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 NaHoO2 / C2/c (15) / materials id 755617](https://mdr.nims.go.jp/datasets/c7d154eb-b9c4-47a4-8a3b-abc65442954e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Na Ho O   1.0     6.5776268000000000    0.0000000000000000   -0.0079305300000000     0.0000000000000000   13.0679203899999994    0.0000000000000000    -3.1724081800000001    0.0000000000000000    4.9410109799999997 Na Ho O   8   8  16Direct   0.5000000000000000  0.4441700700000000  0.2500000000000000   0.5000000000000000  0.6803371899999999  0.2500000000000000   0.5000000000000000  0.3196628100000000  0.7500000000000000   0.5000000000000000  0.5558299300000000  0.7500000000000000   0.0000000000000000  0.9441700700000000  0.2500000000000000   0.0000000000000000  0.1803371900000000  0.2500000000000000   0.0000000000000000  0.8196628100000000  0.7500000000000000   0.0000000000000000  0.0558299300000000  0.7500000000000000   0.0000000000000000  0.4328141700000000  0.2500000000000000   0.0000000000000000  0.6933016900000000  0.2500000000000000   0.0000000000000000  0.5671858300000000  0.7500000000000000   0.0000000000000000  0.3066983100000000  0.7500000000000000   0.5000000000000000  0.9328141700000000  0.2500000000000000   0.5000000000000000  0.1933016900000000  0.2500000000000000   0.5000000000000000  0.0671858300000000  0.7500000000000000   0.5000000000000000  0.8066983100000000  0.7500000000000000   0.7711465900000000  0.6880623299999999  0.7916369700000000   0.2045486900000000  0.4365360700000000  0.7066439099999999   0.7711465900000000  0.3119376700000000  0.2916369700000000   0.2045486900000000  0.5634639299999999  0.2066439100000000   0.7954513100000000  0.4365360700000000  0.7933560900000001   0.2288534100000000  0.6880623299999999  0.7083630300000000   0.7954513100000000  0.5634639299999999  0.2933560900000000   0.2288534100000000  0.3119376700000000  0.2083630300000000   0.2711465900000000  0.1880623300000000  0.7916369700000000   0.7045486900000000  0.9365360700000001  0.7066439099999999   0.2711465900000000  0.8119376700000001  0.2916369700000000   0.7045486900000000  0.0634639300000000  0.2066439100000000   0.2954513100000000  0.9365360700000001  0.7933560900000001   0.7288534099999999  0.1880623300000000  0.7083630300000000   0.2954513100000000  0.0634639300000000  0.2933560900000000   0.7288534099999999  0.8119376700000001  0.2083630300000000vasp-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     2     4 0.000 0.000 0.000