# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/02dbfce2-63c9-4d7c-a0d1-d146ece1bc9a/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 Cs4BiSbCl12 / I4_1/amd (141) / materials id 23583](https://mdr.nims.go.jp/datasets/dd30cadb-e6fa-4104-b196-ada9cb230f3c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>  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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Cl Sb Cs Bi   1.0    10.4449117499999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4449117499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.9888343599999985 Cl Sb Cs Bi  48   4  16   4Direct   0.5000000000000000  0.2417958800000000  0.9948614300000000   0.7582041200000000  0.5000000000000000  0.0051385700000000   0.5000000000000000  0.5000000000000000  0.8715412000000000   0.5000000000000000  0.0000000000000000  0.1215412000000000   0.0000000000000000  0.5000000000000000  0.8784588000000000   0.0000000000000000  0.0000000000000000  0.6284588000000000   0.0000000000000000  0.0000000000000000  0.1143872800000000   0.5000000000000000  0.0000000000000000  0.8643872800000000   0.5000000000000000  0.0000000000000000  0.6356127200000000   0.0000000000000000  0.0000000000000000  0.8856127200000000   0.0000000000000000  0.7699941200000000  0.0005650500000000   0.7300058800000000  0.0000000000000000  0.7505650500000001   0.2417958800000000  0.5000000000000000  0.0051385700000000   0.5000000000000000  0.2300058800000000  0.7494349499999999   0.5000000000000000  0.7699941200000000  0.7494349499999999   0.7699941200000000  0.0000000000000000  0.9994349500000000   0.2300058800000000  0.0000000000000000  0.9994349500000000   0.0000000000000000  0.2300058800000000  0.0005650500000000   0.2699941200000000  0.0000000000000000  0.7505650500000001   0.2582041200000000  0.5000000000000000  0.7448614300000000   0.7417958800000000  0.5000000000000000  0.7448614300000000   0.0000000000000000  0.7582041200000000  0.7551385700000000   0.0000000000000000  0.2417958800000000  0.7551385700000000   0.5000000000000000  0.7582041200000000  0.9948614300000000   0.0000000000000000  0.7417958800000000  0.4948614300000000   0.2582041200000000  0.0000000000000000  0.5051385700000000   0.0000000000000000  0.0000000000000000  0.3715412000000000   0.0000000000000000  0.5000000000000000  0.6215412000000000   0.5000000000000000  0.0000000000000000  0.3784588000000000   0.5000000000000000  0.5000000000000000  0.1284588000000000   0.5000000000000000  0.5000000000000000  0.6143872800000000   0.0000000000000000  0.5000000000000000  0.3643872800000000   0.0000000000000000  0.5000000000000000  0.1356127200000000   0.5000000000000000  0.5000000000000000  0.3856127200000000   0.5000000000000000  0.2699941200000000  0.5005650500000001   0.2300058800000000  0.5000000000000000  0.2505650500000000   0.7417958800000000  0.0000000000000000  0.5051385700000000   0.0000000000000000  0.7300058800000000  0.2494349500000000   0.0000000000000000  0.2699941200000000  0.2494349500000000   0.2699941200000000  0.5000000000000000  0.4994349500000000   0.7300058800000000  0.5000000000000000  0.4994349500000000   0.5000000000000000  0.7300058800000000  0.5005650500000001   0.7699941200000000  0.5000000000000000  0.2505650500000000   0.7582041200000000  0.0000000000000000  0.2448614300000000   0.2417958800000000  0.0000000000000000  0.2448614300000000   0.5000000000000000  0.2582041200000000  0.2551385700000000   0.5000000000000000  0.7417958800000000  0.2551385700000000   0.0000000000000000  0.2582041200000000  0.4948614300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.2752152500000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.2752152500000000  0.8750000000000000   0.2752152500000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.2752152500000000  0.8750000000000000   0.7247847500000000  0.2500000000000000  0.1250000000000000   0.7500000000000000  0.7247847500000000  0.8750000000000000   0.7247847500000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.7247847500000000  0.8750000000000000   0.7752152500000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.7752152500000000  0.3750000000000000   0.7752152500000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.7752152500000000  0.3750000000000000   0.2247847500000000  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.2247847500000000  0.3750000000000000   0.2247847500000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.2247847500000000  0.3750000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000vasp-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