# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a08caf1-61c1-4f0f-995d-caf1a054cefb/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 Bi4I2O5 / P2_1 (4) / materials id 30130](https://mdr.nims.go.jp/datasets/5278d021-135f-417c-a6cb-e4e253dd85a1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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/POSCAR-unitcell O I Bi   1.0    11.1651116500000001    0.0000000000000000    0.0706800800000000     0.0000000000000000    5.6917943400000004    0.0000000000000000    -2.5329291999999999    0.0000000000000000   14.6508512300000007 O I Bi  20   8  16Direct   0.3096607000000000  0.7119332100000000  0.0330782900000000   0.6903393000000000  0.2119332100000000  0.9669217100000000   0.3564289000000000  0.0033267000000000  0.1902881500000000   0.6435711000000000  0.5033267000000000  0.8097118500000000   0.3618518300000000  0.5038562500000000  0.1933856700000000   0.6381481700000000  0.0038562500000000  0.8066143299999999   0.5507393800000000  0.1973503300000000  0.2857042000000000   0.4492606200000000  0.6973503300000000  0.7142957999999999   0.5758019500000000  0.0428790200000000  0.0929704600000000   0.4241980500000000  0.5428790200000000  0.9070295400000000   0.5797494800000000  0.5483622800000000  0.0883536700000000   0.4202505200000000  0.0483622800000000  0.9116463299999999   0.0767050400000000  0.0096757600000000  0.5806707400000000   0.9232949600000000  0.5096757599999999  0.4193292600000000   0.0797184500000000  0.4958989300000000  0.5815370200000001   0.9202815500000000  0.9958989300000000  0.4184629800000000   0.7493506200000000  0.5207321499999999  0.2602048300000000   0.2445704300000000  0.5079085300000000  0.7460289000000000   0.7554295700000000  0.0079085300000000  0.2539711000000000   0.2506493800000000  0.0207321500000000  0.7397951700000001   0.2238221800000000  0.7497344699999999  0.3845231300000000   0.7761778200000000  0.2497344700000000  0.6154768700000000   0.3924651600000000  0.2295958100000000  0.5545411499999999   0.6075348400000000  0.7295958100000000  0.4454588500000000   0.0545963900000000  0.2510478500000000  0.2218140000000000   0.1161536700000000  0.2384709800000000  0.9506554700000001   0.8838463300000000  0.7384709800000000  0.0493445300000000   0.9454036099999999  0.7510478500000000  0.7781860000000000   0.2202186900000000  0.7515512100000000  0.1465399100000000   0.7797813099999999  0.2515512100000000  0.8534600900000000   0.3674751600000000  0.2507819600000000  0.2993907900000000   0.6325248400000000  0.7507819600000000  0.7006092100000000   0.2673853600000000  0.7977100100000000  0.8821892700000000   0.7326146400000000  0.2977100100000000  0.1178107300000000   0.4087339300000000  0.3539953100000000  0.0431573800000000   0.5912660700000000  0.8539953100000000  0.9568426200000000   0.5664067900000000  0.8272253300000000  0.2139520000000000   0.4335932100000000  0.3272253300000000  0.7860480000000000   0.7329405900000000  0.2609999200000000  0.3671692800000000   0.2670594100000000  0.7609999199999999  0.6328307200000001   0.9223760000000000  0.7521289500000000  0.5401981000000000   0.0776240000000000  0.2521289500000000  0.4598019000000000   0.0919922800000000  0.2560350600000000  0.7069262599999999   0.9080077200000000  0.7560350600000000  0.2930737400000000vasp-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     3     1 0.000 0.000 0.000