# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/986a9159-b3ab-47be-91dd-71e9f5ff0f5b/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 CdBiClO2 / P2_1/m (11) / materials id 550553](https://mdr.nims.go.jp/datasets/c9a4a6b8-b226-4d79-810b-f94208a94fd5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</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 = 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 Cd O Cl Bi   1.0     6.0604188900000002    0.0000000000000000   -0.0908682400000000     0.0000000000000000    4.1776210400000000    0.0000000000000000    -1.1587775300000001    0.0000000000000000    7.4561444100000003 Cd O Cl Bi   2   4   2   2Direct   0.1560751600000000  0.2500000000000000  0.8997554800000001   0.8439248400000000  0.7500000000000000  0.1002445200000000   0.0117585000000000  0.7500000000000000  0.8553771900000000   0.9882415000000000  0.2500000000000000  0.1446228100000000   0.9523394600000000  0.2500000000000000  0.5925848700000000   0.0476605400000000  0.7500000000000000  0.4074151300000000   0.4637371100000000  0.7500000000000000  0.1925291000000000   0.5362628899999999  0.2500000000000000  0.8074709000000000   0.8055559700000000  0.7500000000000000  0.5975649300000000   0.1944440300000000  0.2500000000000000  0.4024350700000000vasp-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     3     5     3 0.000 0.000 0.000