# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc4ab472-f92b-4e7d-bf63-2cabe5399021/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 Cs4TlSbCl12 / I4_1/amd (141) / materials id 650007](https://mdr.nims.go.jp/datasets/11f92a3e-8265-4af5-9b89-ea85278a70e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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>  48</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 Cs Tl Sb Cl   1.0    10.4152596200000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4152596200000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.6990149700000003 Cs Tl Sb Cl  16   4   4  48Direct   0.2776256800000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.2776256800000000  0.3750000000000000   0.2776256800000000  0.7500000000000000  0.6250000000000000   0.7223743200000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.2776256800000000  0.3750000000000000   0.7500000000000000  0.7223743200000000  0.3750000000000000   0.2223743200000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.7223743200000000  0.3750000000000000   0.7776256800000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.7776256800000000  0.8750000000000000   0.7776256800000000  0.2500000000000000  0.1250000000000000   0.2223743200000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.7776256800000000  0.8750000000000000   0.2500000000000000  0.2223743200000000  0.8750000000000000   0.7223743200000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.2223743200000000  0.8750000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7499041200000001  0.2540742600000000   0.0000000000000000  0.2302538600000000  0.5008775300000000   0.5000000000000000  0.7697461400000000  0.2491224700000000   0.2302538600000000  0.0000000000000000  0.4991224700000000   0.7697461400000000  0.0000000000000000  0.4991224700000000   0.0000000000000000  0.5000000000000000  0.1244448500000000   0.5000000000000000  0.2500958800000000  0.4959257400000000   0.7500958799999999  0.5000000000000000  0.2459257400000000   0.5000000000000000  0.0000000000000000  0.1343470700000000   0.5000000000000000  0.5000000000000000  0.3744448500000000   0.7302538599999999  0.0000000000000000  0.2508775300000000   0.0000000000000000  0.5000000000000000  0.3755551500000000   0.0000000000000000  0.2500958800000000  0.2540742600000000   0.2697461400000000  0.0000000000000000  0.2508775300000000   0.0000000000000000  0.7697461400000000  0.5008775300000000   0.7499041200000001  0.5000000000000000  0.5040742600000000   0.5000000000000000  0.7499041200000001  0.4959257400000000   0.0000000000000000  0.0000000000000000  0.6156529300000000   0.5000000000000000  0.5000000000000000  0.6255551500000001   0.5000000000000000  0.0000000000000000  0.3656529300000000   0.2500958800000000  0.5000000000000000  0.5040742600000000   0.5000000000000000  0.2302538600000000  0.2491224700000000   0.0000000000000000  0.0000000000000000  0.3843470700000000   0.2499041200000000  0.5000000000000000  0.2459257400000000   0.5000000000000000  0.2499041200000000  0.7540742600000000   0.5000000000000000  0.7302538599999999  0.0008775300000000   0.0000000000000000  0.2697461400000000  0.7491224700000000   0.7302538599999999  0.5000000000000000  0.9991224700000000   0.2697461400000000  0.5000000000000000  0.9991224700000000   0.5000000000000000  0.0000000000000000  0.6244448499999999   0.0000000000000000  0.7500958799999999  0.9959257400000000   0.2500958800000000  0.0000000000000000  0.7459257400000000   0.0000000000000000  0.5000000000000000  0.6343470700000000   0.0000000000000000  0.0000000000000000  0.8744448499999999   0.2302538600000000  0.5000000000000000  0.7508775300000000   0.5000000000000000  0.0000000000000000  0.8755551500000001   0.5000000000000000  0.7500958799999999  0.7540742600000000   0.7697461400000000  0.5000000000000000  0.7508775300000000   0.5000000000000000  0.2697461400000000  0.0008775300000000   0.2499041200000000  0.0000000000000000  0.0040742600000000   0.0000000000000000  0.2499041200000000  0.9959257400000000   0.5000000000000000  0.5000000000000000  0.1156529300000000   0.0000000000000000  0.0000000000000000  0.1255551500000000   0.0000000000000000  0.5000000000000000  0.8656529300000000   0.7500958799999999  0.0000000000000000  0.0040742600000000   0.0000000000000000  0.7302538599999999  0.7491224700000000   0.5000000000000000  0.5000000000000000  0.8843470700000000   0.7499041200000001  0.0000000000000000  0.7459257400000000vasp-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     2     1 0.000 0.000 0.000