# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f5821ac-770e-4e49-bf3c-4fb0b1c8a302/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 KTlCl4 / I4_1/a (88) / materials id 27385](https://mdr.nims.go.jp/datasets/e4899ef5-c5f6-4e6f-a713-5789e54ffad4)

## 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>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Cl K Tl   1.0     6.9260969799999996   -0.0000000300000000    0.0000000000000000     0.0000000300000000    6.9260969799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.1580828899999993 Cl K Tl  16   4   4Direct   0.7439279200000000  0.6702670800000000  0.5879647600000000   0.3297329200000000  0.2439279200000000  0.8379647600000000   0.2560720800000000  0.8297329200000000  0.6620352400000000   0.3297329200000000  0.7439279200000000  0.4120352400000000   0.6702670800000000  0.7560720800000000  0.8379647600000000   0.7439279200000000  0.1702670800000000  0.6620352400000000   0.6702670800000000  0.2560720800000000  0.4120352400000000   0.2560720800000000  0.3297329200000000  0.5879647600000000   0.2439279200000000  0.1702670800000000  0.0879647600000000   0.8297329200000000  0.7439279200000000  0.3379647600000000   0.7560720800000000  0.3297329200000000  0.1620352400000000   0.8297329200000000  0.2439279200000000  0.9120352400000000   0.1702670800000000  0.2560720800000000  0.3379647600000000   0.2439279200000000  0.6702670800000000  0.1620352400000000   0.1702670800000000  0.7560720800000000  0.9120352400000000   0.7560720800000000  0.8297329200000000  0.0879647600000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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