# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/84a5cef6-7bfb-460a-b892-1f5fb2a97e33/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 Sr2In2O5 / Ima2 (46) / materials id 22512](https://mdr.nims.go.jp/datasets/23fe18dc-438e-4170-ae32-5fe42d0cd243)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  32</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 = 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/POSCAR-unitcell O Sr In   1.0    15.7405393300000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0724250199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8368220700000002 O Sr In  20   8   8Direct   0.7500000000000000  0.1166255800000000  0.3998384300000000   0.7500000000000000  0.3833744200000000  0.8998384300000000   0.8613480300000000  0.5818880500000000  0.4521235800000000   0.6386519700000000  0.9181119500000000  0.9521235800000000   0.8613480300000000  0.9181119500000000  0.9521235800000000   0.6386519700000000  0.5818880500000000  0.4521235800000000   0.5175166800000000  0.2572265700000000  0.7569833500000001   0.9824833200000000  0.2427734300000000  0.2569833500000000   0.9824833200000000  0.2572265700000000  0.7569833500000001   0.5175166800000000  0.2427734300000000  0.2569833500000000   0.2500000000000000  0.6166255800000000  0.8998384300000000   0.2500000000000000  0.8833744200000000  0.3998384300000000   0.3613480300000000  0.0818880500000000  0.9521235800000000   0.1386519700000000  0.4181119500000000  0.4521235800000000   0.3613480300000000  0.4181119500000000  0.4521235800000000   0.1386519700000000  0.0818880500000000  0.9521235800000000   0.0175166800000000  0.7572265700000000  0.2569833500000000   0.4824833200000000  0.7427734300000000  0.7569833500000001   0.4824833200000000  0.7572265700000000  0.2569833500000000   0.0175166800000000  0.7427734300000000  0.7569833500000001   0.6071452500000001  0.5252998800000002  0.0163671200000000   0.8928547500000000  0.9747001199999999  0.5163671200000000   0.6071452500000001  0.9747001199999999  0.5163671200000000   0.8928547500000000  0.5252998800000002  0.0163671200000000   0.1071452500000000  0.0252998800000000  0.5163671200000000   0.3928547500000000  0.4747001200000000  0.0163671200000000   0.1071452500000000  0.4747001200000000  0.0163671200000000   0.3928547500000000  0.0252998800000000  0.5163671200000000   0.0000000000000000  0.0000000000000000  0.0018969900000000   0.0000000000000000  0.5000000000000000  0.5018969900000000   0.7500000000000000  0.4363473500000000  0.5413164600000000   0.7500000000000000  0.0636526500000000  0.0413164600000000   0.5000000000000000  0.5000000000000000  0.5018969900000000   0.5000000000000000  0.0000000000000000  0.0018969900000000   0.2500000000000000  0.9363473500000000  0.0413164600000000   0.2500000000000000  0.5636526500000000  0.5413164600000000vasp-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     1     3     3 0.000 0.000 0.000