# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/508444b3-4a88-4023-8151-8fb998932e52/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 Tl5Se2Cl / P4/ncc (130) / materials id 28920](https://mdr.nims.go.jp/datasets/719b7bbd-a535-4e96-aa2c-998b755c996f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  80</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/POSCAR-unitcell Cl Se Tl   1.0     8.4604318200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4604318200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6074985300000009 Cl Se Tl   4   8  20Direct   0.5000000000000000  0.0000000000000000  0.5543253600000000   0.0000000000000000  0.5000000000000000  0.9456746400000000   0.0000000000000000  0.5000000000000000  0.4456746400000000   0.5000000000000000  0.0000000000000000  0.0543253600000000   0.6576819300000001  0.3423180700000000  0.2500000000000000   0.1576819300000000  0.1576819300000000  0.2500000000000000   0.8423180700000000  0.8423180700000000  0.2500000000000000   0.3423180700000000  0.6576819300000001  0.2500000000000000   0.1576819300000000  0.8423180700000000  0.7500000000000000   0.6576819300000001  0.6576819300000001  0.7500000000000000   0.3423180700000000  0.3423180700000000  0.7500000000000000   0.8423180700000000  0.1576819300000000  0.7500000000000000   0.3696968100000000  0.6626433500000000  0.6021189300000001   0.8373566500000000  0.8696968100000000  0.6021189300000001   0.1626433500000000  0.1303031900000000  0.6021189300000001   0.8696968100000000  0.8373566500000000  0.8978810699999999   0.1303031900000000  0.1626433500000000  0.8978810699999999   0.6303031900000000  0.3373566500000000  0.6021189300000001   0.6626433500000000  0.3696968100000000  0.8978810699999999   0.3373566500000000  0.6303031900000000  0.8978810699999999   0.1626433500000000  0.8696968100000000  0.1021189300000000   0.8373566500000000  0.1303031900000000  0.1021189300000000   0.8696968100000000  0.1626433500000000  0.3978810700000000   0.3696968100000000  0.3373566500000000  0.1021189300000000   0.6303031900000000  0.6626433500000000  0.1021189300000000   0.3373566500000000  0.3696968100000000  0.3978810700000000   0.6626433500000000  0.6303031900000000  0.3978810700000000   0.1303031900000000  0.8373566500000000  0.3978810700000000   0.5000000000000000  0.0000000000000000  0.8018966500000000   0.0000000000000000  0.5000000000000000  0.6981033500000000   0.0000000000000000  0.5000000000000000  0.1981033500000000   0.5000000000000000  0.0000000000000000  0.3018966500000000vasp-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     2     2     2 0.000 0.000 0.000