# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6662e4b1-f6c5-4ba1-a458-5b858273d4c0/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 CsK5Zn4Sn5S17 / I-4m2 (119) / materials id 641018](https://mdr.nims.go.jp/datasets/b8e7c297-5a88-4695-96c5-016b4c950b33)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  20</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  20</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  68</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 = 359.739900     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 K Zn Sn S   1.0    13.7970959600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.7970959600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5191569099999995 Cs K Zn Sn S   2  10   8  10  34Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7619039400000001  0.7619039400000001  0.0000000000000000   0.7619039400000001  0.2380960600000000  0.0000000000000000   0.2380960600000000  0.2380960600000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2380960600000000  0.7619039400000001  0.0000000000000000   0.2619039400000000  0.2619039400000000  0.5000000000000000   0.2619039400000000  0.7380960599999999  0.5000000000000000   0.7380960599999999  0.7380960599999999  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7380960599999999  0.2619039400000000  0.5000000000000000   0.1379828600000000  0.0000000000000000  0.1396152600000000   0.0000000000000000  0.8620171400000000  0.8603847400000000   0.8620171400000000  0.0000000000000000  0.1396152600000000   0.0000000000000000  0.1379828600000000  0.8603847400000000   0.6379828599999999  0.5000000000000000  0.6396152600000000   0.5000000000000000  0.3620171400000000  0.3603847400000000   0.3620171400000000  0.5000000000000000  0.6396152600000000   0.5000000000000000  0.6379828599999999  0.3603847400000000   0.0000000000000000  0.2243167700000000  0.2237362800000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7756832300000001  0.2237362800000000   0.7756832300000001  0.0000000000000000  0.7762637200000000   0.2243167700000000  0.0000000000000000  0.7762637200000000   0.5000000000000000  0.7243167699999999  0.7237362800000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.2756832300000000  0.7237362800000000   0.2756832300000000  0.5000000000000000  0.2762637200000000   0.7243167699999999  0.5000000000000000  0.2762637200000000   0.8569008400000000  0.8635369100000000  0.2818077500000000   0.0000000000000000  0.2825217700000000  0.9877014600000000   0.1364630900000000  0.8569008400000000  0.7181922500000000   0.1430991600000000  0.8635369100000000  0.2818077500000000   0.1364630900000000  0.1430991600000000  0.7181922500000000   0.0000000000000000  0.7174782300000000  0.9877014600000000   0.7174782300000000  0.0000000000000000  0.0122985400000000   0.0000000000000000  0.3571256100000000  0.3969598300000000   0.3571256100000000  0.0000000000000000  0.6030401700000000   0.1430991600000000  0.1364630900000000  0.2818077500000000   0.0000000000000000  0.6428743900000000  0.3969598300000000   0.6428743900000000  0.0000000000000000  0.6030401700000000   0.8569008400000000  0.1364630900000000  0.2818077500000000   0.8635369100000000  0.1430991600000000  0.7181922500000000   0.2825217700000000  0.0000000000000000  0.0122985400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8635369100000000  0.8569008400000000  0.7181922500000000   0.3569008400000000  0.3635369100000000  0.7818077500000000   0.5000000000000000  0.7825217700000000  0.4877014600000000   0.6364630900000000  0.3569008400000000  0.2181922500000000   0.6430991600000000  0.3635369100000000  0.7818077500000000   0.6364630900000000  0.6430991600000000  0.2181922500000000   0.5000000000000000  0.2174782300000000  0.4877014600000000   0.2174782300000000  0.5000000000000000  0.5122985400000000   0.5000000000000000  0.8571256100000000  0.8969598300000000   0.8571256100000000  0.5000000000000000  0.1030401700000000   0.6430991600000000  0.6364630900000000  0.7818077500000000   0.5000000000000000  0.1428743900000000  0.8969598300000000   0.1428743900000000  0.5000000000000000  0.1030401700000000   0.3569008400000000  0.6364630900000000  0.7818077500000000   0.3635369100000000  0.6430991600000000  0.2181922500000000   0.7825217700000000  0.5000000000000000  0.5122985400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3635369100000000  0.3569008400000000  0.2181922500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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     2 0.000 0.000 0.000