# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/36b25b1c-8572-4451-bbe1-8a6b3efcf3e3/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 CsCu(BiS2)2 / Cmc2_1 (36) / materials id 558907](https://mdr.nims.go.jp/datasets/462cccb0-4e91-4d1b-8dbc-2198b13449f9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>  16</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Bi S   1.0     4.0434698899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.0363749700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3818873299999996 Cs Cu Bi S   4   4   8  16Direct   0.5000000000000000  0.3998013600000000  0.5031212100000000   0.0000000000000000  0.1001986400000000  0.0031212100000000   0.0000000000000000  0.8998013600000000  0.5031212100000000   0.5000000000000000  0.6001986400000000  0.0031212100000000   0.5000000000000000  0.3303591300000000  0.0032027500000000   0.0000000000000000  0.1696408700000000  0.5032027500000000   0.0000000000000000  0.8303591299999999  0.0032027500000000   0.5000000000000000  0.6696408700000001  0.5032027500000000   0.5000000000000000  0.1330974700000000  0.3086348900000000   0.0000000000000000  0.3669025300000000  0.8086348900000000   0.0000000000000000  0.3667768800000000  0.1977251200000000   0.5000000000000000  0.1332231200000000  0.6977251200000000   0.0000000000000000  0.6330974700000001  0.3086348900000000   0.5000000000000000  0.8669025299999999  0.8086348900000000   0.5000000000000000  0.8667768800000000  0.1977251200000000   0.0000000000000000  0.6332231200000000  0.6977251200000000   0.0000000000000000  0.0000796400000000  0.7532348700000000   0.0000000000000000  0.2558648600000000  0.6463724100000000   0.5000000000000000  0.2441351400000000  0.1463724100000000   0.5000000000000000  0.4999203600000000  0.2532348700000000   0.0000000000000000  0.2557761300000000  0.3599495200000000   0.5000000000000000  0.0980961700000000  0.5031592300000001   0.0000000000000000  0.4019038300000000  0.0031592300000000   0.5000000000000000  0.2442238700000000  0.8599495200000000   0.5000000000000000  0.5000796400000000  0.7532348700000000   0.5000000000000000  0.7558648600000000  0.6463724100000000   0.0000000000000000  0.7441351400000000  0.1463724100000000   0.0000000000000000  0.9999203600000000  0.2532348700000000   0.5000000000000000  0.7557761300000000  0.3599495200000000   0.0000000000000000  0.5980961700000000  0.5031592300000001   0.5000000000000000  0.9019038300000000  0.0031592300000000   0.0000000000000000  0.7442238700000000  0.8599495200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     1     1 0.000 0.000 0.000