# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/42216f7f-a5a9-4cc8-a048-59293b6f3467/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 Tl3SbSe3 / P2_13 (198) / materials id 4876](https://mdr.nims.go.jp/datasets/f2807cfb-af46-442f-8176-7d8791c46ade)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  12</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Sb Tl   1.0     9.2855456899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.2855456899999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2855456899999993 Se Sb Tl  12   4  12Direct   0.8985695100000000  0.5494028200000001  0.7353074500000000   0.3985695100000000  0.9505971800000000  0.2646925500000000   0.1014304900000000  0.0494028200000000  0.7646925500000000   0.9505971800000000  0.2646925500000000  0.3985695100000000   0.7646925500000000  0.1014304900000000  0.0494028200000000   0.2646925500000000  0.3985695100000000  0.9505971800000000   0.5494028200000001  0.7353074500000000  0.8985695100000000   0.7353074500000000  0.8985695100000000  0.5494028200000001   0.0494028200000000  0.7646925500000000  0.1014304900000000   0.4505971800000000  0.2353074500000000  0.6014304900000000   0.2353074500000000  0.6014304900000000  0.4505971800000000   0.6014304900000000  0.4505971800000000  0.2353074500000000   0.8059326400000000  0.8059326400000000  0.8059326400000000   0.6940673600000000  0.1940673600000000  0.3059326400000000   0.3059326400000000  0.6940673600000000  0.1940673600000000   0.1940673600000000  0.3059326400000000  0.6940673600000000   0.6956906400000000  0.8043093600000000  0.1956906400000000   0.8043093600000000  0.1956906400000000  0.6956906400000000   0.1956906400000000  0.6956906400000000  0.8043093600000000   0.3043093600000000  0.3043093600000000  0.3043093600000000   0.4462479700000000  0.0537520300000000  0.9462479700000000   0.0537520300000000  0.9462479700000000  0.4462479700000000   0.9462479700000000  0.4462479700000000  0.0537520300000000   0.5537520300000001  0.5537520300000001  0.5537520300000001   0.9069049800000000  0.5930950200000000  0.4069049800000000   0.5930950200000000  0.4069049800000000  0.9069049800000000   0.4069049800000000  0.9069049800000000  0.5930950200000000   0.0930950200000000  0.0930950200000000  0.0930950200000000vasp-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     2     2 0.000 0.000 0.000