# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/59dc93b5-5f73-4217-a3f4-c8cec0aa18b4/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 NbBi4BrO8 / Pbcn (60) / materials id 561382](https://mdr.nims.go.jp/datasets/c60e6bc1-0fc1-4126-8c1d-cc19abcdf066)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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>    <rc><c>   8</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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/POSCAR-unitcell Nb Bi Br O   1.0     5.5117052500000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5581062699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.9830566500000018 Nb Bi Br O   4  16   4  32Direct   0.0000000000000000  0.0090771100000000  0.2500000000000000   0.0000000000000000  0.9909228900000000  0.7500000000000000   0.5000000000000000  0.5090771100000000  0.2500000000000000   0.5000000000000000  0.4909228900000000  0.7500000000000000   0.4917749700000000  0.5068020500000000  0.5703362100000000   0.4917749700000000  0.4931979500000000  0.0703362100000000   0.5178994699999999  0.9523522000000000  0.1585460800000000   0.0082250300000000  0.9931979500000000  0.0703362100000000   0.5082250300000000  0.5068020500000000  0.9296637900000000   0.5178994699999999  0.0476478000000000  0.6585460800000000   0.0178994700000000  0.4523522000000000  0.3414539200000000   0.0178994700000000  0.5476478000000000  0.8414539200000000   0.9917749700000000  0.0068020500000000  0.9296637900000000   0.9821005300000000  0.4523522000000000  0.1585460800000000   0.9917749700000000  0.9931979500000000  0.4296637900000000   0.5082250300000000  0.4931979500000000  0.4296637900000000   0.4821005300000000  0.9523522000000000  0.3414539200000000   0.0082250300000000  0.0068020500000000  0.5703362100000000   0.4821005300000000  0.0476478000000000  0.8414539200000000   0.9821005300000000  0.5476478000000000  0.6585460800000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2465422400000000  0.2983826900000000  0.2327198600000000   0.7494261700000000  0.7537704500000000  0.1065872800000000   0.6046940000000001  0.5766681000000000  0.1856842400000000   0.3953060000000000  0.4233319000000000  0.8143157599999999   0.3953060000000000  0.5766681000000000  0.3143157600000000   0.7519802500000000  0.7571544000000000  0.8910184100000000   0.7534577600000000  0.2983826900000000  0.2672801400000000   0.7465422400000000  0.7983826900000000  0.2672801400000000   0.8953060000000000  0.0766681000000000  0.1856842400000000   0.2519802500000000  0.7428456000000000  0.1089815900000000   0.7505738300000000  0.2537704500000000  0.1065872800000000   0.2480197500000000  0.7571544000000000  0.6089815900000000   0.2505738300000000  0.7537704500000000  0.3934127200000000   0.7480197500000000  0.2571544000000000  0.8910184100000000   0.2465422400000000  0.7016173100000000  0.7327198600000000   0.7534577600000000  0.7016173100000000  0.7672801400000000   0.7519802500000000  0.2428456000000000  0.3910184100000000   0.7465422400000000  0.2016173100000000  0.7672801400000000   0.7505738300000000  0.7462295500000000  0.6065872800000001   0.2505738300000000  0.2462295500000000  0.8934127199999999   0.1046940000000000  0.9233319000000000  0.8143157599999999   0.2534577600000000  0.2016173100000000  0.7327198600000000   0.8953060000000000  0.9233319000000000  0.6856842400000001   0.7480197500000000  0.7428456000000000  0.3910184100000000   0.1046940000000000  0.0766681000000000  0.3143157600000000   0.2534577600000000  0.7983826900000000  0.2327198600000000   0.6046940000000001  0.4233319000000000  0.6856842400000001   0.7494261700000000  0.2462295500000000  0.6065872800000001   0.2480197500000000  0.2428456000000000  0.1089815900000000   0.2494261700000000  0.2537704500000000  0.3934127200000000   0.2494261700000000  0.7462295500000000  0.8934127199999999   0.2519802500000000  0.2571544000000000  0.6089815900000000vasp-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     4     4     1 0.000 0.000 0.000