# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7eb89f91-4d57-4fc1-a3b9-8e5e5ed7188f/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 Tl2Cl3 / Pnma (62) / materials id 680294](https://mdr.nims.go.jp/datasets/c1d85e1e-3212-4345-a35c-e22b99cf6766)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Tl Cl   1.0    12.5358814100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.5803655100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5952115599999992 Tl Cl  64  96Direct   0.7533069600000000  0.3356121900000000  0.9254003000000000   0.7286068500000000  0.3420092300000000  0.3928388100000000   0.9250301600000000  0.7500000000000000  0.1286873000000000   0.7533125600000000  0.9944338200000000  0.3979767100000000   0.9359251900000000  0.5574287499999999  0.1071241900000000   0.0954137100000000  0.4769820400000000  0.3528182400000000   0.2533069600000000  0.1643878100000000  0.5745997000000000   0.2533125600000000  0.9944338200000000  0.1020232900000000   0.5749698400000001  0.2500000000000000  0.6286872999999999   0.2466874400000000  0.0055661800000000  0.6020232900000000   0.4359251900000000  0.9425712500000000  0.3928758100000000   0.5934565100000000  0.2500000000000000  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0.1549764900000000   0.5579122800000000  0.2500000000000000  0.9594939000000000vasp-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     1     1 0.000 0.000 0.000