# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/200fc8db-4322-4b25-92ac-d7dcbf76f849/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 In7Cl9 / Pa-3 (205) / materials id 28730](https://mdr.nims.go.jp/datasets/6a7f4890-16c5-4e03-82b7-24ac9423f6d8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  28</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 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/POSCAR-unitcell Cl In   1.0    11.9076274000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9076274000000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9076274000000009 Cl In  36  28Direct   0.9473207100000000  0.2000574100000000  0.4524208700000000   0.4473207100000000  0.2999425900000000  0.5475791300000000   0.0526792900000000  0.7000574100000000  0.0475791300000000   0.2999425900000000  0.5475791300000000  0.4473207100000000   0.0475791300000000  0.0526792900000000  0.7000574100000000   0.5475791300000000  0.4473207100000000  0.2999425900000000   0.2000574100000000  0.4524208700000000  0.9473207100000000   0.4524208700000000  0.9473207100000000  0.2000574100000000   0.7000574100000000  0.0475791300000000  0.0526792900000000   0.7999425900000000  0.9524208700000000  0.5526792899999999   0.9524208700000000  0.5526792899999999  0.7999425900000000   0.5526792899999999  0.7999425900000000  0.9524208700000000   0.0526792900000000  0.7999425900000000  0.5475791300000000   0.5526792899999999  0.7000574100000000  0.4524208700000000   0.9473207100000000  0.2999425900000000  0.9524208700000000   0.8316855900000000  0.6683144100000000  0.3316855900000000   0.7000574100000000  0.4524208700000000  0.5526792899999999   0.4524208700000000  0.5526792899999999  0.7000574100000000   0.7999425900000000  0.5475791300000000  0.0526792900000000   0.5475791300000000  0.0526792900000000  0.7999425900000000   0.2999425900000000  0.9524208700000000  0.9473207100000000   0.2000574100000000  0.0475791300000000  0.4473207100000000   0.0475791300000000  0.4473207100000000  0.2000574100000000   0.4473207100000000  0.2000574100000000  0.0475791300000000   0.1683144100000000  0.3316855900000000  0.6683144100000000   0.3316855900000000  0.6683144100000000  0.1683144100000000   0.6683144100000000  0.1683144100000000  0.3316855900000000   0.8316855900000000  0.8316855900000000  0.8316855900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1683144100000000  0.1683144100000000  0.1683144100000000   0.3316855900000000  0.8316855900000000  0.6683144100000000   0.6683144100000000  0.3316855900000000  0.8316855900000000   0.9524208700000000  0.9473207100000000  0.2999425900000000   0.8187625900000000  0.4272747400000000  0.3248390800000000   0.3187625900000000  0.0727252600000000  0.6751609199999999   0.1812374100000000  0.9272747400000000  0.1751609200000000   0.0727252600000000  0.6751609199999999  0.3187625900000000   0.1751609200000000  0.1812374100000000  0.9272747400000000   0.6751609199999999  0.3187625900000000  0.0727252600000000   0.4272747400000000  0.3248390800000000  0.8187625900000000   0.3248390800000000  0.8187625900000000  0.4272747400000000   0.9272747400000000  0.1751609200000000  0.1812374100000000   0.5727252600000000  0.8248390800000001  0.6812374100000000   0.8248390800000001  0.6812374100000000  0.5727252600000000   0.6812374100000000  0.5727252600000000  0.8248390800000001   0.1812374100000000  0.5727252600000000  0.6751609199999999   0.6812374100000000  0.9272747400000000  0.3248390800000000   0.8187625900000000  0.0727252600000000  0.8248390800000001   0.9272747400000000  0.3248390800000000  0.6812374100000000   0.8248390800000001  0.8187625900000000  0.0727252600000000   0.3248390800000000  0.6812374100000000  0.9272747400000000   0.5727252600000000  0.6751609199999999  0.1812374100000000   0.6751609199999999  0.1812374100000000  0.5727252600000000   0.0727252600000000  0.8248390800000001  0.8187625900000000   0.4272747400000000  0.1751609200000000  0.3187625900000000   0.1751609200000000  0.3187625900000000  0.4272747400000000   0.3187625900000000  0.4272747400000000  0.1751609200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2 0.000 0.000 0.000