# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa2960d2-058f-4694-a28d-f544371db0f2/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 Tb3Se2ClO8 / Pnma (62) / materials id 558490](https://mdr.nims.go.jp/datasets/c0b64f67-ee3e-4063-b0c4-91767471f855)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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/POSCAR-unitcell Tb Se Cl O   1.0     5.3164592199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.1808760500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6977810600000005 Tb Se Cl O  12   8   4  32Direct   0.4906305400000000  0.4240166900000000  0.1338052800000000   0.0286340600000000  0.7500000000000000  0.8576782000000001   0.9906305399999999  0.0759833100000000  0.3661947200000000   0.9713659400000000  0.2500000000000000  0.1423218000000000   0.4713659400000000  0.2500000000000000  0.3576782000000000   0.5286340600000000  0.7500000000000000  0.6423217999999999   0.5093694600000001  0.9240166900000000  0.8661947200000000   0.0093694600000000  0.9240166900000000  0.6338052800000000   0.5093694600000001  0.5759833100000000  0.8661947200000000   0.9906305399999999  0.4240166900000000  0.3661947200000000   0.0093694600000000  0.5759833100000000  0.6338052800000000   0.4906305400000000  0.0759833100000000  0.1338052800000000   0.0411718600000000  0.0994937800000000  0.8742096000000000   0.9588281400000001  0.5994937800000000  0.1257904000000000   0.5411718599999999  0.0994937800000000  0.6257904000000001   0.4588281400000000  0.9005062200000000  0.3742096000000000   0.4588281400000000  0.5994937800000000  0.3742096000000000   0.9588281400000001  0.9005062200000000  0.1257904000000000   0.5411718599999999  0.4005062200000000  0.6257904000000001   0.0411718600000000  0.4005062200000000  0.8742096000000000   0.5892132100000000  0.7500000000000000  0.9982508900000000   0.4107867900000000  0.2500000000000000  0.0017491100000000   0.0892132100000000  0.7500000000000000  0.5017491100000000   0.9107867900000000  0.2500000000000000  0.4982508900000000   0.1983321600000000  0.9509333300000000  0.4417789500000000   0.1299594300000000  0.6300974200000000  0.9976097200000000   0.3765608200000000  0.0103175000000000  0.6853722900000000   0.2307413300000000  0.1582133400000000  0.2480706800000000   0.3700405700000000  0.1300974200000000  0.4976097200000000   0.8700405700000000  0.1300974200000000  0.0023902800000000   0.8765608200000000  0.4896825000000000  0.8146277100000000   0.1234391800000000  0.9896825000000000  0.1853722900000000   0.6234391800000000  0.5103175000000000  0.3146277100000000   0.2692586700000000  0.6582133400000000  0.7480706800000000   0.8016678400000000  0.0490666700000000  0.5582210500000000   0.2692586700000000  0.8417866600000000  0.7480706800000000   0.7692586700000000  0.6582133400000000  0.7519293200000000   0.7307413300000001  0.3417866600000000  0.2519293200000000   0.6983321600000000  0.9509333300000000  0.0582210500000000   0.6299594300000000  0.8699025800000000  0.5023902800000000   0.6299594300000000  0.6300974200000000  0.5023902800000000   0.7692586700000000  0.8417866600000000  0.7519293200000000   0.2307413300000000  0.3417866600000000  0.2480706800000000   0.6234391800000000  0.9896825000000000  0.3146277100000000   0.1983321600000000  0.5490666700000000  0.4417789500000000   0.6983321600000000  0.5490666700000000  0.0582210500000000   0.7307413300000001  0.1582133400000000  0.2519293200000000   0.3700405700000000  0.3699025800000000  0.4976097200000000   0.1299594300000000  0.8699025800000000  0.9976097200000000   0.8016678400000000  0.4509333300000000  0.5582210500000000   0.3016678400000000  0.4509333300000000  0.9417789500000000   0.8765608200000000  0.0103175000000000  0.8146277100000000   0.8700405700000000  0.3699025800000000  0.0023902800000000   0.1234391800000000  0.5103175000000000  0.1853722900000000   0.3016678400000000  0.0490666700000000  0.9417789500000000   0.3765608200000000  0.4896825000000000  0.6853722900000000vasp-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     4     1     2 0.000 0.000 0.000