# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/64bd1426-96dd-4f6f-b655-455b71ddf4af/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 Sr2MgGe2O7 / P-42_1m (113) / materials id 972387](https://mdr.nims.go.jp/datasets/55e45c46-29c4-4312-9c2a-35d5da9e610b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</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 = 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 Sr Mg Ge O   1.0     8.1703688200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1703688200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3064595900000002 Sr Mg Ge O   4   2   4  14Direct   0.6651785000000000  0.8348215000000000  0.4913875700000000   0.3348215000000000  0.1651785000000000  0.4913875700000000   0.8348215000000000  0.3348215000000000  0.5086124300000000   0.1651785000000000  0.6651785000000000  0.5086124300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8569965200000000  0.6430034800000000  0.0507729700000000   0.1430034800000000  0.3569965200000000  0.0507729700000000   0.6430034800000000  0.1430034800000000  0.9492270300000000   0.3569965200000000  0.8569965200000000  0.9492270300000000   0.0000000000000000  0.5000000000000000  0.1869922800000000   0.9181579900000000  0.8222130100000000  0.2083864800000000   0.6777869900000000  0.5818420100000000  0.2083864800000000   0.3222130100000000  0.4181579900000000  0.2083864800000000   0.0818420100000000  0.1777869900000000  0.2083864800000000   0.6383498900000000  0.1383498900000000  0.2756565500000000   0.3616501100000000  0.8616501100000000  0.2756565500000000   0.8616501100000000  0.6383498900000000  0.7243434500000000   0.1383498900000000  0.3616501100000000  0.7243434500000000   0.8222130100000000  0.0818420100000000  0.7916135200000000   0.5818420100000000  0.3222130100000000  0.7916135200000000   0.4181579900000000  0.6777869900000000  0.7916135200000000   0.1777869900000000  0.9181579900000000  0.7916135200000000   0.5000000000000000  0.0000000000000000  0.8130077200000000vasp-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     2     2     4 0.000 0.000 0.000