# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62d0addb-af0c-4d64-b8b1-262cd6f5dedf/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 CsInI4 / P2_1/c (14) / materials id 607987](https://mdr.nims.go.jp/datasets/da0dd77a-0b8b-492d-9795-e2bd75e1fb36)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 310.974300     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 = 310.974300     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 Cs In I   1.0     7.2664334100000003    0.0000000000000000   -0.0153546700000000     0.0000000000000000   18.4085639599999986    0.0000000000000000    -2.3665699899999999    0.0000000000000000    8.1882853000000004 Cs In I   4   4  16Direct   0.8166732000000000  0.1304705300000000  0.7067328600000000   0.8166732000000000  0.3695294700000000  0.2067328600000000   0.1833268000000000  0.6304705300000000  0.7932671400000000   0.1833268000000000  0.8695294700000000  0.2932671400000000   0.1909850700000000  0.1274678500000000  0.2958087400000000   0.8090149300000000  0.6274678499999999  0.2041912600000000   0.1909850700000000  0.3725321500000000  0.7958087400000000   0.8090149300000000  0.8725321500000001  0.7041912600000000   0.6298841500000000  0.7420330700000000  0.6384968400000000   0.7226416700000000  0.9520847200000000  0.4211694100000000   0.3701158500000000  0.2579669300000000  0.3615031600000000   0.2773583300000000  0.4520847200000000  0.0788305900000000   0.8053420300000000  0.3442639900000000  0.7020132900000000   0.8053420300000000  0.1557360100000000  0.2020132900000000   0.7226416700000000  0.5479152800000000  0.9211694100000000   0.6298841500000000  0.7579669300000000  0.1384968400000000   0.3701158500000000  0.2420330700000000  0.8615031600000000   0.2773583300000000  0.0479152800000000  0.5788305899999999   0.7203226100000000  0.5461739600000000  0.4396717500000000   0.2796773900000000  0.0461739600000000  0.0603282500000000   0.1946579700000000  0.6557360100000000  0.2979867100000000   0.1946579700000000  0.8442639900000000  0.7979867100000000   0.2796773900000000  0.4538260400000000  0.5603282500000000   0.7203226100000000  0.9538260400000000  0.9396717500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 310.974300     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     1     2 0.000 0.000 0.000