# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/21ba263a-ada4-4573-bef6-65029d04f984/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 SrIn2O4 / Pnma (62) / materials id 540688](https://mdr.nims.go.jp/datasets/d5cb7ac3-f3bf-49e3-802b-367e3ac41de7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     6     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>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 O   1.0     9.8207902800000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.2798443399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5187173900000008 Sr In O   4   8  16Direct   0.7557888300000000  0.7500000000000000  0.1527726700000000   0.2442111700000000  0.2500000000000000  0.8472273299999999   0.2557888300000000  0.7500000000000000  0.3472273300000000   0.7442111700000000  0.2500000000000000  0.6527726700000001   0.4188907900000000  0.7500000000000000  0.6061668000000000   0.5811092099999999  0.2500000000000000  0.3938332000000000   0.9188907900000000  0.7500000000000000  0.8938332000000000   0.0811092100000000  0.2500000000000000  0.1061668000000000   0.4299018600000000  0.7500000000000000  0.1110977900000000   0.5700981400000000  0.2500000000000000  0.8889022100000000   0.9299018600000000  0.7500000000000000  0.3889022100000000   0.0700981400000000  0.2500000000000000  0.6110977900000000   0.2068009700000000  0.7500000000000000  0.6682810699999999   0.7931990300000000  0.2500000000000000  0.3317189300000000   0.7068009700000000  0.7500000000000000  0.8317189300000000   0.2931990300000000  0.2500000000000000  0.1682810700000000   0.1220110700000000  0.7500000000000000  0.9785898100000000   0.8779889300000000  0.2500000000000000  0.0214101900000000   0.6220110700000000  0.7500000000000000  0.5214101900000000   0.3779889300000000  0.2500000000000000  0.4785898100000000   0.5227337900000000  0.7500000000000000  0.2826317600000000   0.4772662100000000  0.2500000000000000  0.7173682400000000   0.0227337900000000  0.7500000000000000  0.2173682400000000   0.9772662100000000  0.2500000000000000  0.7826317600000000   0.4187185600000000  0.7500000000000000  0.9250294200000000   0.5812814399999999  0.2500000000000000  0.0749705800000000   0.9187185600000000  0.7500000000000000  0.5749705800000000   0.0812814400000000  0.2500000000000000  0.4250294200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     6     2 0.000 0.000 0.000