# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ce521cd-142d-4297-b7ff-989e52404c5c/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 Bi4Br2O5 / P2_1 (4) / materials id 23544](https://mdr.nims.go.jp/datasets/af85edc2-1cd6-4057-876d-a0716a481e88)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 Br Bi   1.0    10.7955808300000005    0.0000000000000000    0.0880687600000000     0.0000000000000000    5.6190750899999999    0.0000000000000000    -2.0188119900000001    0.0000000000000000   14.3501762100000008 O Br Bi  20   8  16Direct   0.2938207700000000  0.6860889200000000  0.0336846200000000   0.7061792300000000  0.1860889200000000  0.9663153799999999   0.3428784100000000  0.9939622600000000  0.1902585200000000   0.6571215900000000  0.4939622600000000  0.8097414800000000   0.3537703400000000  0.4925906600000000  0.2001016700000000   0.6462296599999999  0.9925906600000000  0.7998983300000000   0.5383740000000000  0.1736872200000000  0.2977554300000000   0.4616260000000000  0.6736872199999999  0.7022445700000000   0.5743402500000000  0.0234048300000000  0.0947182100000000   0.4256597500000000  0.5234048300000000  0.9052817900000000   0.5766996400000000  0.5269837300000000  0.0889791200000000   0.4233003600000000  0.0269837300000000  0.9110208800000000   0.0784494800000000  0.9944714000000000  0.5797006400000000   0.9215505200000000  0.4944714000000000  0.4202993600000000   0.0818143200000000  0.4829197200000000  0.5804681400000000   0.9181856800000000  0.9829197200000001  0.4195318600000000   0.7433487599999999  0.5055105500000000  0.2636542300000000   0.2486889800000000  0.4961914000000000  0.7426247400000000   0.7513110199999999  0.9961913999999999  0.2573752600000000   0.2566512400000000  0.0055105500000000  0.7363457700000000   0.2149168200000000  0.7370389399999999  0.3819638900000000   0.7850831800000000  0.2370389400000000  0.6180361100000000   0.3782262400000000  0.2181029800000000  0.5491110800000000   0.6217737600000000  0.7181029800000001  0.4508889200000000   0.0498214700000000  0.2377736500000000  0.2252001200000000   0.1223626900000000  0.2235846400000000  0.9364662100000000   0.8776373100000000  0.7235846400000000  0.0635337900000000   0.9501785300000000  0.7377736500000001  0.7747998800000000   0.2049127500000000  0.7323671199999999  0.1529434300000000   0.7950872500000000  0.2323671200000000  0.8470565700000000   0.3477934800000000  0.2315002200000000  0.3057717200000000   0.6522065200000000  0.7315002200000000  0.6942282799999999   0.2627759300000000  0.7778858399999999  0.8804215000000000   0.7372240700000000  0.2778858400000000  0.1195785000000000   0.4021987500000000  0.3275557700000000  0.0439149000000000   0.5978012500000001  0.8275557700000000  0.9560851000000000   0.5592498200000000  0.8055062500000000  0.2187483800000000   0.4407501800000000  0.3055062500000000  0.7812516200000000   0.7255363100000001  0.2459551800000000  0.3756294200000000   0.2744636900000000  0.7459551799999999  0.6243705800000000   0.9186581600000000  0.7376817600000001  0.5432397600000001   0.0813418400000000  0.2376817600000000  0.4567602400000000   0.0926435000000000  0.2413369900000000  0.7087259800000000   0.9073565000000000  0.7413369900000000  0.2912740200000000vasp-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