# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2846a92-38ea-45f5-af0d-9ccbd8e8d1f1/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 Cs2Sn(GeO3)3 / P6_3/m (176) / materials id 540707](https://mdr.nims.go.jp/datasets/c3a3dce9-751e-419b-a4b6-73528d1525ab)

## 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>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</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 Cs Sn Ge O   1.0     7.2965204999999997    0.0000000400000000    0.0000000000000000    -3.6482602800000001    6.3189720999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5156044899999994 Cs Sn Ge O   4   2   6  18Direct   0.3333333300000000  0.6666666700000000  0.9418015400000000   0.6666666700000000  0.3333333300000000  0.4418015400000000   0.6666666700000000  0.3333333300000000  0.0581984600000000   0.3333333300000000  0.6666666700000000  0.5581984600000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3735852600000000  0.1385088600000000  0.7500000000000000   0.1385088600000000  0.7649236000000000  0.2500000000000000   0.2350764000000000  0.3735852600000000  0.2500000000000000   0.7649236000000000  0.6264147400000000  0.7500000000000000   0.8614911400000000  0.2350764000000000  0.7500000000000000   0.6264147400000000  0.8614911400000000  0.2500000000000000   0.4913626300000000  0.4185908900000000  0.7500000000000000   0.4185908900000000  0.9272282500000000  0.2500000000000000   0.0727717500000000  0.4913626300000000  0.2500000000000000   0.9272282500000000  0.5086373700000000  0.7500000000000000   0.5814091100000001  0.0727717500000000  0.7500000000000000   0.5086373700000000  0.5814091100000001  0.2500000000000000   0.2470784600000000  0.0258928500000000  0.8919798700000000   0.0258928500000000  0.7788143900000000  0.3919798700000000   0.2211856100000000  0.2470784600000000  0.3919798700000000   0.7788143900000000  0.7529215400000000  0.8919798700000000   0.9741071500000000  0.2211856100000000  0.8919798700000000   0.7529215400000000  0.9741071500000000  0.3919798700000000   0.7529215400000000  0.9741071500000000  0.1080201300000000   0.9741071500000000  0.2211856100000000  0.6080201300000000   0.7788143900000000  0.7529215400000000  0.6080201300000000   0.2211856100000000  0.2470784600000000  0.1080201300000000   0.0258928500000000  0.7788143900000000  0.1080201300000000   0.2470784600000000  0.0258928500000000  0.6080201300000000vasp-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     3     3     2 0.000 0.000 0.000