# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/256e4be4-33f5-4663-9952-deb6cf7cfb0e/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 Tl3Cd2I7 / Pbam (55) / materials id 28432](https://mdr.nims.go.jp/datasets/37eade71-3eef-484b-87fc-2b1ca728c551)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  56</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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 = 356.636800     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 = 356.636800     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 Cd I Tl   1.0    13.2651332100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.6594482700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.4990968999999996 Cd I Tl   4  14   6Direct   0.2218626400000000  0.8959157799999999  0.5000000000000000   0.7781373600000000  0.1040842200000000  0.5000000000000000   0.2781373600000000  0.3959157800000000  0.5000000000000000   0.7218626400000000  0.6040842200000001  0.5000000000000000   0.3504147600000000  0.2989729800000000  0.0000000000000000   0.6495852400000000  0.7010270199999999  0.0000000000000000   0.1495852400000000  0.7989729800000001  0.0000000000000000   0.8504147600000000  0.2010270200000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7003240300000000  0.9290423400000000  0.5000000000000000   0.2996759700000000  0.0709576600000000  0.5000000000000000   0.2003240300000000  0.5709576599999999  0.5000000000000000   0.7996759700000000  0.4290423400000000  0.5000000000000000   0.9250710600000001  0.6796700600000001  0.5000000000000000   0.0749289400000000  0.3203299400000000  0.5000000000000000   0.4250710600000000  0.8203299400000000  0.5000000000000000   0.5749289399999999  0.1796700600000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.6132268000000001  0.3530437400000000  0.0000000000000000   0.3867732000000000  0.6469562600000001  0.0000000000000000   0.1132268000000000  0.1469562600000000  0.0000000000000000   0.8867732000000000  0.8530437399999999  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     1     4 0.000 0.000 0.000