# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5b0e7203-64d5-40a2-b676-12c6c11fcf7f/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 Sr2I2O / Ibam (72) / materials id 551203](https://mdr.nims.go.jp/datasets/9f0eb1eb-4356-439f-b252-9835a9e43199)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  48</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</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 I O   1.0     7.3910090600000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9449890100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4454346800000000 Sr I O   8   8   4Direct   0.8268917000000000  0.9099232500000000  0.5000000000000000   0.6731083000000000  0.5900767499999999  0.0000000000000000   0.3268917000000000  0.5900767499999999  0.5000000000000000   0.1731083000000000  0.9099232500000000  0.0000000000000000   0.3268917000000000  0.4099232500000000  0.0000000000000000   0.1731083000000000  0.0900767500000000  0.5000000000000000   0.8268917000000000  0.0900767500000000  0.0000000000000000   0.6731083000000000  0.4099232500000000  0.5000000000000000   0.6480273999999999  0.8497336300000000  0.0000000000000000   0.3519726000000000  0.8497336300000000  0.5000000000000000   0.8519726000000000  0.6502663700000000  0.5000000000000000   0.1480274000000000  0.6502663700000000  0.0000000000000000   0.1480274000000000  0.3497336300000000  0.5000000000000000   0.8519726000000000  0.3497336300000000  0.0000000000000000   0.3519726000000000  0.1502663700000000  0.0000000000000000   0.6480273999999999  0.1502663700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000vasp-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     3     2     3 0.000 0.000 0.000