# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7bf24069-7b91-4ffe-8214-bd76a41c4876/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 Sr2GeO4 / P2_1/c (14) / materials id 542085](https://mdr.nims.go.jp/datasets/ef238b3a-5eb8-4d88-85d8-7d8131a091d4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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/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 Sr Ge O   1.0     5.8292939500000003    0.0000000000000000    0.0253924200000000     0.0000000000000000    7.1981968800000002    0.0000000000000000    -5.0107114399999997    0.0000000000000000    9.8301390899999994 Sr Ge O   8   4  16Direct   0.7023239200000000  0.6527412400000000  0.4297959900000000   0.2976760800000000  0.1527412400000000  0.0702040100000000   0.2976760800000000  0.3472587600000000  0.5702040100000000   0.7023239200000000  0.8472587600000000  0.9297959900000000   0.9820533800000000  0.0028149900000000  0.6999661500000001   0.0179466200000000  0.5028149900000001  0.8000338499999999   0.0179466200000000  0.9971850100000000  0.3000338500000000   0.9820533800000000  0.4971850100000000  0.1999661500000000   0.6522506900000000  0.2166201600000000  0.4178365800000000   0.3477493100000000  0.7166201600000000  0.0821634200000000   0.3477493100000000  0.7833798400000000  0.5821634200000000   0.6522506900000000  0.2833798400000000  0.9178365800000000   0.7267232000000000  0.9808594300000000  0.4400331900000000   0.2732768000000000  0.4808594300000000  0.0599668100000000   0.2732768000000000  0.0191405700000000  0.5599668099999999   0.7267232000000000  0.5191405700000000  0.9400331900000000   0.7324883200000001  0.3306031500000000  0.5756380999999999   0.2675116800000000  0.8306031500000000  0.9243619000000000   0.2675116800000000  0.6693968500000000  0.4243619000000000   0.7324883200000001  0.1693968500000000  0.0756381000000000   0.8584786300000000  0.3318015900000000  0.3624127100000000   0.1415213700000000  0.8318015900000000  0.1375872900000000   0.1415213700000000  0.6681984100000000  0.6375872899999999   0.8584786300000000  0.1681984100000000  0.8624127100000000   0.3244848700000000  0.2511014800000000  0.3063151800000000   0.6755151300000000  0.7511014800000000  0.1936848200000000   0.6755151300000000  0.7488985200000000  0.6936848200000000   0.3244848700000000  0.2488985200000000  0.8063151800000000vasp-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     2 0.000 0.000 0.000