# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d93f5c43-7fa1-45f0-b96b-a0e472d89aae/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 Cs3Cu2Br5 / Pnma (62) / materials id 582423](https://mdr.nims.go.jp/datasets/381e1e2c-1df1-48a6-bfd8-b50fdaac1dd3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  40</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 = 479.242400     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 Cu Br   1.0     9.4850899999999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8196505700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.3783261899999992 Cs Cu Br  12   8  20Direct   0.4062679300000000  0.7500000000000000  0.4503599200000000   0.5448454300000001  0.5122961200000000  0.8231115500000000   0.0937320700000000  0.2500000000000000  0.9503599200000000   0.0448454300000000  0.5122961200000000  0.6768884500000000   0.4551545700000000  0.4877038800000000  0.1768884500000000   0.0448454300000000  0.9877038800000000  0.6768884500000000   0.5448454300000001  0.9877038800000000  0.8231115500000000   0.9551545700000000  0.4877038800000000  0.3231115500000000   0.9551545700000000  0.0122961200000000  0.3231115500000000   0.9062679300000001  0.7500000000000000  0.0496400800000000   0.5937320699999999  0.2500000000000000  0.5496400800000000   0.4551545700000000  0.0122961200000000  0.1768884500000000   0.7462243200000001  0.7500000000000000  0.6326115700000000   0.2928590600000000  0.7500000000000000  0.0476189700000000   0.2537756800000000  0.2500000000000000  0.3673884300000000   0.7537756799999999  0.2500000000000000  0.1326115700000000   0.2071409400000000  0.2500000000000000  0.5476189700000000   0.7071409399999999  0.2500000000000000  0.9523810300000000   0.7928590600000001  0.7500000000000000  0.4523810300000000   0.2462243200000000  0.7500000000000000  0.8673884300000000   0.5375741800000000  0.7500000000000000  0.0122402500000000   0.6689499999999999  0.2500000000000000  0.2946768900000000   0.2943516400000000  0.2500000000000000  0.7125712799999999   0.1689500000000000  0.2500000000000000  0.2053231100000000   0.0375741800000000  0.7500000000000000  0.4877597500000000   0.1923110400000000  0.9376798900000000  0.9497000200000000   0.7056483600000000  0.7500000000000000  0.2874287200000000   0.8076889600000000  0.0623201100000000  0.0502999800000000   0.3076889600000000  0.0623201100000000  0.4497000200000000   0.8310500000000001  0.7500000000000000  0.7946768900000000   0.9624258200000000  0.2500000000000000  0.5122402500000001   0.8076889600000000  0.4376798900000000  0.0502999800000000   0.4624258200000000  0.2500000000000000  0.9877597500000000   0.3310500000000000  0.7500000000000000  0.7053231099999999   0.6923110400000000  0.5623201099999999  0.5502999800000000   0.6923110400000000  0.9376798900000000  0.5502999800000000   0.3076889600000000  0.4376798900000000  0.4497000200000000   0.7943516400000000  0.2500000000000000  0.7874287200000000   0.2056483600000000  0.7500000000000000  0.2125712800000000   0.1923110400000000  0.5623201099999999  0.9497000200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     2     1 0.000 0.000 0.000