# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55b04624-0f30-407b-9d8f-42fbdc8115da/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 In5S5Cl / P2_1/m (11) / materials id 31263](https://mdr.nims.go.jp/datasets/5fa64b7b-5d94-4956-a65b-1075e8c0efc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  60</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 = 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell In Cl S   1.0     8.8708523100000001    0.0000000000000000    0.0596896600000000     0.0000000000000000    3.9141188300000000    0.0000000000000000    -0.9381513300000000    0.0000000000000000   14.7150950999999992 In Cl S  10   2  10Direct   0.3396799600000000  0.7500000000000000  0.5530645599999999   0.6603200400000000  0.2500000000000000  0.4469354400000000   0.8610061500000000  0.7500000000000000  0.9395014200000000   0.1389938500000000  0.2500000000000000  0.0604985800000000   0.0337896800000000  0.2500000000000000  0.6417846899999999   0.9662103200000000  0.7500000000000000  0.3582153100000000   0.7562552900000000  0.2500000000000000  0.7139382500000000   0.2437447100000000  0.7500000000000000  0.2860617500000000   0.3675078100000000  0.2500000000000000  0.8371594600000000   0.6324921900000000  0.7500000000000000  0.1628405400000000   0.6710849300000000  0.2500000000000000  0.0014150600000000   0.3289150700000000  0.7500000000000000  0.9985849400000000   0.5276471300000001  0.2500000000000000  0.6018206200000000   0.4723528700000000  0.7500000000000000  0.3981793800000000   0.1632269900000000  0.2500000000000000  0.4938065800000000   0.8367730100000000  0.7500000000000000  0.5061934200000000   0.6676422600000000  0.7500000000000000  0.8060904700000000   0.3323577400000000  0.2500000000000000  0.1939095300000000   0.0298759900000000  0.2500000000000000  0.8953236100000000   0.9701240100000000  0.7500000000000000  0.1046763900000000   0.2000088200000000  0.7500000000000000  0.7031968100000000   0.7999911800000000  0.2500000000000000  0.2968031900000000vasp-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     5     1 0.000 0.000 0.000