# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/da7941ff-1684-47cb-8d7e-809dc8561ce9/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 Cs3Tm2I9 / P6_3/mmc (194) / materials id 669308](https://mdr.nims.go.jp/datasets/630d687e-bd28-4bb3-bf3d-568b38156e38)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 = 286.413400     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 Tm I   1.0     8.2784383899999998    0.0000000000000000    0.0000000000000000    -4.1392192000000003    7.1693379400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9749682300000018 Cs Tm I   6   4  18Direct   0.3333333300000000  0.6666666700000000  0.5663451100000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0663451100000000   0.6666666700000000  0.3333333300000000  0.4336548900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.9336548900000000   0.3333333300000000  0.6666666700000000  0.3437369100000000   0.6666666700000000  0.3333333300000000  0.8437369100000001   0.6666666700000000  0.3333333300000000  0.6562630899999999   0.3333333300000000  0.6666666700000000  0.1562630900000000   0.0058220000000000  0.5029110100000000  0.2500000000000000   0.1625285600000000  0.8374714400000001  0.0847799800000000   0.1625285600000000  0.3250571300000000  0.4152200200000000   0.3250571300000000  0.1625285600000000  0.9152200200000000   0.8374714400000001  0.1625285600000000  0.5847799800000000   0.1625285600000000  0.3250571300000000  0.0847799800000000   0.3250571300000000  0.1625285600000000  0.5847799800000000   0.8374714400000001  0.6749428700000000  0.5847799800000000   0.4970889900000000  0.9941780000000000  0.2500000000000000   0.5029110100000000  0.0058220000000000  0.7500000000000000   0.4970889900000000  0.5029110100000000  0.2500000000000000   0.8374714400000001  0.6749428700000000  0.9152200200000000   0.6749428700000000  0.8374714400000001  0.0847799800000000   0.5029110100000000  0.4970889900000000  0.7500000000000000   0.6749428700000000  0.8374714400000001  0.4152200200000000   0.8374714400000001  0.1625285600000000  0.9152200200000000   0.1625285600000000  0.8374714400000001  0.4152200200000000   0.9941780000000000  0.4970889900000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     1 0.000 0.000 0.000