# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b701f6c-0b51-4d65-a507-98d79659b4d2/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 Hf3SnO8 / P2 (3) / materials id 761842](https://mdr.nims.go.jp/datasets/6b53e889-e190-4294-b495-30196e016d91)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  36</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  96</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/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 Hf Sn O   1.0     4.8734018800000003    0.0000000000000000   -0.0034389000000000     0.0000000000000000    5.6957392799999997    0.0000000000000000    -0.0376189500000000    0.0000000000000000    5.1904723400000004 Hf Sn O   3   1   8Direct   0.0000000000000000  0.8173476100000000  0.0000000000000000   0.5000000000000000  0.3192574200000000  0.0000000000000000   0.5000000000000000  0.6773820699999999  0.5000000000000000   0.0000000000000000  0.1729879800000000  0.5000000000000000   0.7741283600000000  0.1064080800000000  0.8268962000000000   0.7720133800000000  0.8962553300000000  0.3230249700000000   0.7209897100000000  0.6059943000000000  0.8287424300000000   0.7296663200000000  0.3978547700000000  0.3275762700000000   0.2703336800000000  0.3978547700000000  0.6724237300000000   0.2790102900000000  0.6059943000000000  0.1712575700000000   0.2258716400000000  0.1064080800000000  0.1731038000000000   0.2279866200000000  0.8962553300000000  0.6769750299999999vasp-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     3     4 0.000 0.000 0.000