# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c49816b7-09ac-4771-bd21-928f8e5a7b39/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 TlGaSe2 / Cc (9) / materials id 680555](https://mdr.nims.go.jp/datasets/0ddf0189-625d-43b0-b82e-2ba0e1a6695d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 367.498300     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 Tl Ga Se   1.0    10.7764785199999995    0.0000000000000000   -0.0059986500000000     0.0000000000000000   10.7441422400000004    0.0000000000000000    -2.7475949900000001    0.0000000000000000   15.0205563800000004 Tl Ga Se  16  16  32Direct   0.7756335500000000  0.9458130800000000  0.7573659000000000   0.5269293400000000  0.7898130600000000  0.2691879000000000   0.2081849900000000  0.0728435900000000  0.9956585300000000   0.4527625100000000  0.1647732800000000  0.4832224300000000   0.7756335500000000  0.0541869200000000  0.2573659000000000   0.5269293400000000  0.2101869400000000  0.7691879000000000   0.4527625100000000  0.8352267200000000  0.9832224300000000   0.2081849900000000  0.9271564100000000  0.4956585300000000   0.2756335500000000  0.4458130800000000  0.7573659000000000   0.0269293400000000  0.2898130600000000  0.2691879000000000   0.7081849900000000  0.5728435900000000  0.9956585300000000   0.9527625100000000  0.6647732800000000  0.4832224300000000   0.2756335500000000  0.5541869200000000  0.2573659000000000   0.0269293400000000  0.7101869400000000  0.7691879000000000   0.9527625100000000  0.3352267200000000  0.9832224300000000   0.7081849900000000  0.4271564100000000  0.4956585300000000   0.3718393700000000  0.1914387200000000  0.2203400900000000   0.1159574100000000  0.0629031100000000  0.7106101200000000   0.5724492000000000  0.8154630100000000  0.5416264000000000   0.8236837900000000  0.0658004000000000  0.5310571500000000   0.8236837900000000  0.9341996000000000  0.0310571500000000   0.5724492000000000  0.1845369900000000  0.0416264000000000   0.3718393700000000  0.8085612799999999  0.7203400900000000   0.1159574100000000  0.9370968900000000  0.2106101200000000   0.8718393700000000  0.6914387200000001  0.2203400900000000   0.6159574100000000  0.5629031099999999  0.7106101200000000   0.0724492000000000  0.3154630100000000  0.5416264000000000   0.3236837900000000  0.5658004000000000  0.5310571500000000   0.3236837900000000  0.4341996000000000  0.0310571500000000   0.0724492000000000  0.6845369900000000  0.0416264000000000   0.8718393700000000  0.3085612800000000  0.7203400900000000   0.6159574100000000  0.4370968900000000  0.2106101200000000   0.4074515300000000  0.2872925700000000  0.9386863100000000   0.5058440000000000  0.6655656599999999  0.8152510200000000   0.2486797300000000  0.9216875500000000  0.8113331200000000   0.4739913200000000  0.4255171100000000  0.6126845500000000   0.4819343700000000  0.9513881700000000  0.6410085400000001   0.2359929500000000  0.1892980800000000  0.6261350800000001   0.6540120600000000  0.0463826400000000  0.9388725800000000   0.2486797300000000  0.0783124500000000  0.3113331200000000   0.7120538900000000  0.8137851800000000  0.1260602600000000   0.7120538900000000  0.1862148200000000  0.6260602600000000   0.6540120600000000  0.9536173600000000  0.4388725800000000   0.4819343700000000  0.0486118300000000  0.1410085400000000   0.4739913200000000  0.5744828900000001  0.1126845500000000   0.5058440000000000  0.3344343400000000  0.3152510200000000   0.4074515300000000  0.7127074300000000  0.4386863100000000   0.2359929500000000  0.8107019200000000  0.1261350800000000   0.9074515300000000  0.7872925700000000  0.9386863100000000   0.0058440000000000  0.1655656600000000  0.8152510200000000   0.7486797300000000  0.4216875500000000  0.8113331200000000   0.9739913200000000  0.9255171100000000  0.6126845500000000   0.9819343699999999  0.4513881700000000  0.6410085400000001   0.7359929500000000  0.6892980799999999  0.6261350800000001   0.1540120600000000  0.5463826400000000  0.9388725800000000   0.7486797300000000  0.5783124500000000  0.3113331200000000   0.2120538900000000  0.3137851800000000  0.1260602600000000   0.2120538900000000  0.6862148200000000  0.6260602600000000   0.1540120600000000  0.4536173600000000  0.4388725800000000   0.9819343699999999  0.5486118300000000  0.1410085400000000   0.9739913200000000  0.0744828900000000  0.1126845500000000   0.0058440000000000  0.8344343400000001  0.3152510200000000   0.9074515300000000  0.2127074300000000  0.4386863100000000   0.7359929500000000  0.3107019200000000  0.1261350800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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     1 0.000 0.000 0.000