# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4aa98fad-5acf-49e8-bdb6-31fdbf1b4c2c/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 Cs2Cd3Te4 / Ibam (72) / materials id 567386](https://mdr.nims.go.jp/datasets/6711b911-d03b-4599-a221-e12223216347)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  48</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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/POSCAR-unitcell Cs Cd Te   1.0     6.6799951000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.0504265000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3914562900000007 Cs Cd Te   8  12  16Direct   0.7317317100000000  0.8771354600000000  0.5000000000000000   0.7682682900000000  0.3771354600000000  0.5000000000000000   0.2317317100000000  0.6228645400000000  0.5000000000000000   0.2682682900000000  0.1228645400000000  0.5000000000000000   0.2317317100000000  0.3771354600000000  0.0000000000000000   0.2682682900000000  0.8771354600000000  0.0000000000000000   0.7317317100000000  0.1228645400000000  0.0000000000000000   0.7682682900000000  0.6228645400000000  0.0000000000000000   0.0000000000000000  0.7288101100000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7288101100000000  0.2500000000000000   0.0000000000000000  0.2711898900000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2711898900000000  0.2500000000000000   0.5000000000000000  0.2288101100000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2288101100000000  0.7500000000000000   0.5000000000000000  0.7711898900000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7711898900000000  0.7500000000000000   0.2735697600000000  0.6301412800000000  0.1402888400000000   0.2735697600000000  0.3698587200000000  0.3597111600000000   0.7264302400000000  0.6301412800000000  0.6402888400000000   0.7264302400000000  0.3698587200000000  0.1402888400000000   0.7264302400000000  0.3698587200000000  0.8597111600000000   0.2735697600000000  0.3698587200000000  0.6402888400000000   0.7264302400000000  0.6301412800000000  0.3597111600000000   0.2735697600000000  0.6301412800000000  0.8597111600000000   0.7735697600000000  0.1301412800000000  0.6402888400000000   0.7735697600000000  0.8698587200000000  0.8597111600000000   0.2264302400000000  0.1301412800000000  0.1402888400000000   0.2264302400000000  0.8698587200000000  0.6402888400000000   0.2264302400000000  0.8698587200000000  0.3597111600000000   0.7735697600000000  0.8698587200000000  0.1402888400000000   0.2264302400000000  0.1301412800000000  0.8597111600000000   0.7735697600000000  0.1301412800000000  0.3597111600000000vasp-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     3     1     1 0.000 0.000 0.000