# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/128978b8-22c1-44af-b10b-4c930da03516/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 Tl4Pd3Cl10 / I-42d (122) / materials id 574580](https://mdr.nims.go.jp/datasets/1d02c3fe-3773-4f00-b53b-04662ddbf7ee)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  24</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  80</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 Pd Cl   1.0    15.6898444599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.6898444599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.7639309399999998 Tl Pd Cl  32  24  80Direct   0.2569191500000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.2430808500000000  0.8750000000000000   0.0000000000000000  0.5000000000000000  0.1165927400000000   0.0000000000000000  0.0000000000000000  0.1334072600000000   0.0454338700000000  0.2438222100000000  0.3562835200000000   0.2561777900000000  0.9545661300000000  0.1062835200000000   0.2438222100000000  0.9545661300000000  0.6437164799999999   0.2430808500000000  0.2500000000000000  0.1250000000000000   0.0000000000000000  0.0000000000000000  0.8665927400000000   0.5454338700000000  0.7561777900000000  0.3937164800000000   0.4545661300000000  0.2561777900000000  0.8562835200000000   0.7438222100000000  0.0454338700000000  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0.7644738500000000   0.8887778200000001  0.3797537000000000  0.9785808499999999   0.6112221799999999  0.1202463000000000  0.4785808500000000   0.8799539900000000  0.5924282599999999  0.7501783200000001   0.0813126400000000  0.8651241600000000  0.7355261500000000   0.7486098700000000  0.2500000000000000  0.6250000000000000   0.3963831300000000  0.8505672800000000  0.7461559000000000   0.4186873600000000  0.8651241600000000  0.0144738500000000   0.6036168700000000  0.3505672800000000  0.5038441000000000   0.0924282600000000  0.6200460100000000  0.7498216799999999   0.3887778200000000  0.6202463000000000  0.7714191500000001   0.6494327200000001  0.8963831300000000  0.7538441000000000   0.6202463000000000  0.6112221799999999  0.2285808500000000   0.6494327200000001  0.6036168700000000  0.4961559000000000   0.7500000000000000  0.0431471400000000  0.8750000000000000   0.8963831300000000  0.1494327200000000  0.0038441000000000   0.8797537000000000  0.6112221799999999  0.5214191500000001   0.0813126400000000  0.6348758400000001  0.5144738500000000   0.8797537000000000  0.8887778200000001  0.7285808499999999   0.6200460100000000  0.5924282599999999  0.9998216800000000   0.4075717400000000  0.6200460100000000  0.0001783200000000   0.4568528600000000  0.2500000000000000  0.6250000000000000   0.8651241600000000  0.9186873600000000  0.2644738500000000   0.7500000000000000  0.7513901300000000  0.8750000000000000   0.6202463000000000  0.8887778200000001  0.0214191500000000   0.8651241600000000  0.5813126399999999  0.9855261500000000   0.9075717400000000  0.3799539900000000  0.7498216799999999vasp-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     1     1     1 0.000 0.000 0.000