# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a913512-4a0a-4648-8e59-0c8361c53431/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 Cs3Bi2Br9 / C2/c (15) / materials id 680674](https://mdr.nims.go.jp/datasets/fb5f4be5-f562-4546-a9c2-6172b9de5e13)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Cs Bi Br   1.0    13.7114384000000005    0.0000000000000000    0.0921204200000000     0.0000000000000000    7.9173636900000002    0.0000000000000000    -0.1517989900000000    0.0000000000000000   19.5983205600000012 Cs Bi Br  12   8  36Direct   0.8336266200000000  0.4999650400000000  0.6697583700000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.1663733800000000  0.4999650400000000  0.8302416300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8336266200000000  0.5000349600000000  0.1697583700000000   0.1663733800000000  0.5000349600000000  0.3302416300000000   0.3336266200000000  0.9999650400000000  0.6697583700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6663733800000000  0.9999650400000000  0.8302416300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3336266200000000  0.0000349600000000  0.1697583700000000   0.6663733800000000  0.0000349600000000  0.3302416300000000   0.8332585900000000  0.4999685300000000  0.9049381000000000   0.1667414100000000  0.4999685300000000  0.5950618999999999   0.8332585900000000  0.5000314699999999  0.4049381000000000   0.1667414100000000  0.5000314699999999  0.0950619000000000   0.3332585900000000  0.9999685300000000  0.9049381000000000   0.6667414100000000  0.9999685300000000  0.5950618999999999   0.3332585900000000  0.0000314700000000  0.4049381000000000   0.6667414100000000  0.0000314700000000  0.0950619000000000   0.0824285400000000  0.7526665100000001  0.1696446700000000   0.9175601700000000  0.2475436300000000  0.3302742700000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0824285400000000  0.2473334900000000  0.6696446700000001   0.3351181400000000  0.5000844800000002  0.1699623300000000   0.6648818599999999  0.5000844800000002  0.3300376700000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.6648818599999999  0.4999155200000000  0.8300376700000001   0.9175714600000000  0.7526665100000001  0.3303553300000000   0.9175714600000000  0.2473334900000000  0.8303553299999999   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.9175601700000000  0.7524563700000000  0.8302742700000000   0.0824398300000000  0.2475436300000000  0.1697257300000000   0.0824398300000000  0.7524563700000000  0.6697257300000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.3351181400000000  0.4999155200000000  0.6699623299999999   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5824285400000000  0.2526665100000000  0.1696446700000000   0.4175601700000000  0.7475436300000000  0.3302742700000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5824285400000000  0.7473334899999999  0.6696446700000001   0.8351181400000001  0.0000844800000000  0.1699623300000000   0.1648818600000000  0.0000844800000000  0.3300376700000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.1648818600000000  0.9999155199999999  0.8300376700000001   0.4175714600000000  0.2526665100000000  0.3303553300000000   0.4175714600000000  0.7473334899999999  0.8303553299999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.4175601700000000  0.2524563700000000  0.8302742700000000   0.5824398300000000  0.7475436300000000  0.1697257300000000   0.5824398300000000  0.2524563700000000  0.6697257300000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.8351181400000001  0.9999155199999999  0.6699623299999999   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2     1 0.000 0.000 0.000