# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2e5dedbd-975f-4177-a8ea-45a1c116afca/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 Tl2Te3 / C2/c (15) / materials id 29711](https://mdr.nims.go.jp/datasets/a450e395-08fe-489c-80e7-6b4ac68c856f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 = 308.168900     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 Te Tl   1.0    12.9800060100000003    0.0000000000000000   -0.0314302900000000     0.0000000000000000    6.4132488099999998    0.0000000000000000    -2.1405870299999998    0.0000000000000000    7.6207439800000003 Te Tl  12   8Direct   0.1795900000000000  0.8604447200000001  0.0815681800000000   0.3204100000000000  0.3604447200000000  0.4184318200000000   0.3204100000000000  0.6395552799999999  0.9184318200000000   0.1795900000000000  0.1395552800000000  0.5815681800000000   0.0000000000000000  0.1335794700000000  0.2500000000000000   0.0000000000000000  0.8664205300000000  0.7500000000000000   0.6795900000000000  0.3604447200000000  0.0815681800000000   0.8204100000000000  0.8604447200000001  0.4184318200000000   0.8204100000000000  0.1395552800000000  0.9184318200000000   0.6795900000000000  0.6395552799999999  0.5815681800000000   0.5000000000000000  0.6335794699999999  0.2500000000000000   0.5000000000000000  0.3664205300000000  0.7500000000000000   0.3943914900000000  0.8524687100000000  0.5556486500000000   0.1056085100000000  0.3524687100000000  0.9443513500000000   0.1056085100000000  0.6475312900000000  0.4443513500000000   0.3943914900000000  0.1475312900000000  0.0556486500000000   0.8943914900000000  0.3524687100000000  0.5556486500000000   0.6056085099999999  0.8524687100000000  0.9443513500000000   0.6056085099999999  0.1475312900000000  0.4443513500000000   0.8943914900000000  0.6475312900000000  0.0556486500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 308.168900     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     2     3     3 0.000 0.000 0.000