# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4682a2f3-4ad0-48ce-bb16-dce504d5c2cc/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 SrI2 / Pbca (61) / materials id 23181](https://mdr.nims.go.jp/datasets/5fb4ba11-b3d0-4f38-a441-cb0979abaff3)

## 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>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  64</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 = 298.158900     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 = 298.158900     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 Sr I   1.0     7.8328129999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.0901155599999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1943182199999995 Sr I   8  16Direct   0.2238002400000000  0.1094901700000000  0.5515655300000000   0.7238002400000000  0.3905098300000000  0.4484344700000000   0.2761997600000000  0.8905098300000001  0.0515655300000000   0.7761997600000000  0.6094901699999999  0.9484344700000000   0.7761997600000000  0.8905098300000001  0.4484344700000000   0.2761997600000000  0.6094901699999999  0.5515655300000000   0.7238002400000000  0.1094901700000000  0.9484344700000000   0.2238002400000000  0.3905098300000000  0.0515655300000000   0.3359100100000000  0.2004428000000000  0.8968056700000000   0.8359100100000000  0.2995572000000000  0.1031943300000000   0.1640899900000000  0.7995572000000000  0.3968056700000000   0.6640899900000000  0.7004428000000000  0.6031943300000000   0.6640899900000000  0.7995572000000000  0.1031943300000000   0.1640899900000000  0.7004428000000000  0.8968056700000000   0.8359100100000000  0.2004428000000000  0.6031943300000000   0.3359100100000000  0.2995572000000000  0.3968056700000000   0.4939315800000000  0.9648877000000000  0.7302594300000000   0.9939315800000000  0.5351123000000000  0.2697405700000000   0.0060684200000000  0.0351123000000000  0.2302594300000000   0.5060684200000001  0.4648877000000000  0.7697405700000000   0.5060684200000001  0.0351123000000000  0.2697405700000000   0.0060684200000000  0.4648877000000000  0.7302594300000000   0.9939315800000000  0.9648877000000000  0.7697405700000000   0.4939315800000000  0.5351123000000000  0.2302594300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 298.158900     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     1     2 0.000 0.000 0.000