# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b147b4a1-2517-42f0-b9ff-55331de33f61/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 Mg2SnO4 / Imma (74) / materials id 34022](https://mdr.nims.go.jp/datasets/658fd62f-17a6-4029-9d54-adb85aecfa47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 Mg O Sn   1.0     6.2356010199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0607060800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6234149099999993 Mg O Sn   8  16   4Direct   0.5000000000000000  0.7500000000000000  0.8879493200000000   0.5000000000000000  0.2500000000000000  0.1120506800000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.3879493200000000   0.0000000000000000  0.7500000000000000  0.6120506800000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.9843701700000000  0.2537804600000000   0.2684667300000000  0.7500000000000000  0.4859253200000000   0.5000000000000000  0.5156298300000000  0.2537804600000000   0.7315332700000000  0.7500000000000000  0.4859253200000000   0.2684667300000000  0.2500000000000000  0.5140746800000000   0.7315332700000000  0.2500000000000000  0.5140746800000000   0.5000000000000000  0.4843701700000000  0.7462195400000000   0.5000000000000000  0.0156298300000000  0.7462195400000000   0.0000000000000000  0.4843701700000000  0.7537804600000000   0.7684667300000000  0.2500000000000000  0.9859253200000000   0.0000000000000000  0.0156298300000000  0.7537804600000000   0.2315332700000000  0.2500000000000000  0.9859253200000000   0.7684667300000000  0.7500000000000000  0.0140746800000000   0.2315332700000000  0.7500000000000000  0.0140746800000000   0.0000000000000000  0.9843701700000000  0.2462195400000000   0.0000000000000000  0.5156298300000000  0.2462195400000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     3     2 0.000 0.000 0.000