# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e16af6af-b9ae-4e20-998d-8e8a512f9b34/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 TbCl2F / C2/c (15) / materials id 560119](https://mdr.nims.go.jp/datasets/d1421906-7caf-4042-a8d0-125030c0a2cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Tb Cl F   1.0     8.7723781200000008    0.0000000000000000    0.0036688700000000     0.0000000000000000    5.7851976100000000    0.0000000000000000    -2.2573998500000001    0.0000000000000000    6.3582266199999999 Tb Cl F   4   8   4Direct   0.5000000000000000  0.7338839400000000  0.2500000000000000   0.5000000000000000  0.2661160600000000  0.7500000000000000   0.0000000000000000  0.2338839400000000  0.2500000000000000   0.0000000000000000  0.7661160600000000  0.7500000000000000   0.6889805300000000  0.0312541200000000  0.1084783100000000   0.3110194700000000  0.9687458799999999  0.8915216900000000   0.6889805300000000  0.9687458799999999  0.6084783100000000   0.3110194700000000  0.0312541200000000  0.3915216900000000   0.1889805300000000  0.5312541200000001  0.1084783100000000   0.8110194700000000  0.4687458800000000  0.8915216900000000   0.1889805300000000  0.4687458800000000  0.6084783100000000   0.8110194700000000  0.5312541200000001  0.3915216900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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