# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63d2a2c3-c92f-4f28-b107-33dc15e110f1/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 Sr(InTe2)2 / Cccm (66) / materials id 20397](https://mdr.nims.go.jp/datasets/f4d5e507-53e3-4569-bff9-db15e0cab628)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  64</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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 Sr In Te   1.0     7.1029627099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.6049259300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7256458499999994 Sr In Te   4   8  16Direct   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.9970056700000000  0.7332616199999999  0.5000000000000000   0.0029943300000000  0.2667383800000000  0.5000000000000000   0.9970056700000000  0.2667383800000000  0.0000000000000000   0.0029943300000000  0.7332616199999999  0.0000000000000000   0.4970056700000000  0.2332616200000000  0.5000000000000000   0.5029943299999999  0.7667383800000001  0.5000000000000000   0.4970056700000000  0.7667383800000001  0.0000000000000000   0.5029943299999999  0.2332616200000000  0.0000000000000000   0.2245894700000000  0.9358699600000000  0.5000000000000000   0.7754105300000000  0.0641300400000000  0.5000000000000000   0.2245894700000000  0.0641300400000000  0.0000000000000000   0.7754105300000000  0.9358699600000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.8128735100000000   0.7500000000000000  0.7500000000000000  0.6871264900000000   0.2500000000000000  0.7500000000000000  0.1871264900000000   0.7500000000000000  0.7500000000000000  0.3128735100000000   0.7245894700000000  0.4358699600000000  0.5000000000000000   0.2754105300000000  0.5641300400000000  0.5000000000000000   0.7245894700000000  0.5641300400000000  0.0000000000000000   0.2754105300000000  0.4358699600000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.8128735100000000   0.2500000000000000  0.2500000000000000  0.6871264900000000   0.7500000000000000  0.2500000000000000  0.1871264900000000   0.2500000000000000  0.2500000000000000  0.3128735100000000vasp-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     2     2 0.000 0.000 0.000