# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19b19988-1861-4ba1-b842-4b0c4a4f9ded/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 CuW3Br7 / Pn-3 (201) / materials id 23370](https://mdr.nims.go.jp/datasets/2e42f838-e88b-41d0-a78b-e5e80a3e5b29)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  56</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </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 Cu Br W   1.0    13.4073144000000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4073144000000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.4073144000000006 Cu Br W   8  56  24Direct   0.6927691600000000  0.6927691600000000  0.6927691600000000   0.3072308400000000  0.3072308400000000  0.6927691600000000   0.6927691600000000  0.3072308400000000  0.3072308400000000   0.3072308400000000  0.6927691600000000  0.3072308400000000   0.8072308400000000  0.8072308400000000  0.8072308400000000   0.1927691600000000  0.1927691600000000  0.8072308400000000   0.8072308400000000  0.1927691600000000  0.1927691600000000   0.1927691600000000  0.8072308400000000  0.1927691600000000   0.1731057400000000  0.9363543100000000  0.6232133000000000   0.6232133000000000  0.1731057400000000  0.9363543100000000   0.9363543100000000  0.6232133000000000  0.1731057400000000   0.0636456900000000  0.3767867000000000  0.1731057400000000   0.6232133000000000  0.8268942600000000  0.0636456900000000   0.0636456900000000  0.6232133000000000  0.8268942600000000   0.3767867000000000  0.8268942600000000  0.9363543100000000   0.3767867000000000  0.1731057400000000  0.0636456900000000   0.9363543100000000  0.3767867000000000  0.8268942600000000   0.1731057400000000  0.0636456900000000  0.3767867000000000   0.8268942600000000  0.9363543100000000  0.3767867000000000   0.8268942600000000  0.0636456900000000  0.6232133000000000   0.3268942600000000  0.5636456900000000  0.8767867000000000   0.8767867000000000  0.3268942600000000  0.5636456900000000   0.5636456900000000  0.8767867000000000  0.3268942600000000   0.4363543100000000  0.1232133000000000  0.3268942600000000   0.8767867000000000  0.6731057400000000  0.4363543100000000   0.4363543100000000  0.8767867000000000  0.6731057400000000   0.1232133000000000  0.6731057400000000  0.5636456900000000   0.1232133000000000  0.3268942600000000  0.4363543100000000   0.5636456900000000  0.1232133000000000  0.6731057400000000   0.3268942600000000  0.4363543100000000  0.1232133000000000   0.6731057400000000  0.5636456900000000  0.1232133000000000   0.6731057400000000  0.4363543100000000  0.8767867000000000   0.5683598400000001  0.6726141200000000  0.8151793500000000   0.8151793500000000  0.5683598400000001  0.6726141200000000   0.6726141200000000  0.8151793500000000  0.5683598400000001   0.3273858800000000  0.1848206500000000  0.5683598400000001   0.8151793500000000  0.4316401600000000  0.3273858800000000   0.3273858800000000  0.8151793500000000  0.4316401600000000   0.1848206500000000  0.4316401600000000  0.6726141200000000   0.1848206500000000  0.5683598400000001  0.3273858800000000   0.6726141200000000  0.1848206500000000  0.4316401600000000   0.5683598400000001  0.3273858800000000  0.1848206500000000   0.4316401600000000  0.6726141200000000  0.1848206500000000   0.4316401600000000  0.3273858800000000  0.8151793500000000   0.9316401599999999  0.8273858800000000  0.6848206500000000   0.6848206500000000  0.9316401599999999  0.8273858800000000   0.8273858800000000  0.6848206500000000  0.9316401599999999   0.1726141200000000  0.3151793500000000  0.9316401599999999   0.6848206500000000  0.0683598400000000  0.1726141200000000   0.1726141200000000  0.6848206500000000  0.0683598400000000   0.3151793500000000  0.0683598400000000  0.8273858800000000   0.3151793500000000  0.9316401599999999  0.1726141200000000   0.8273858800000000  0.3151793500000000  0.0683598400000000   0.9316401599999999  0.1726141200000000  0.3151793500000000   0.0683598400000000  0.8273858800000000  0.3151793500000000   0.0683598400000000  0.1726141200000000  0.6848206500000000   0.3883529400000000  0.3883529400000000  0.3883529400000000   0.6116470600000000  0.6116470600000000  0.3883529400000000   0.3883529400000000  0.6116470600000000  0.6116470600000000   0.6116470600000000  0.3883529400000000  0.6116470600000000   0.1116470600000000  0.1116470600000000  0.1116470600000000   0.8883529400000000  0.8883529400000000  0.1116470600000000   0.1116470600000000  0.8883529400000000  0.8883529400000000   0.8883529400000000  0.1116470600000000  0.8883529400000000   0.2745027900000000  0.8832138200000000  0.7803248500000000   0.7803248500000000  0.2745027900000000  0.8832138200000000   0.8832138200000000  0.7803248500000000  0.2745027900000000   0.1167861800000000  0.2196751500000000  0.2745027900000000   0.7803248500000000  0.7254972100000000  0.1167861800000000   0.1167861800000000  0.7803248500000000  0.7254972100000000   0.2196751500000000  0.7254972100000000  0.8832138200000000   0.2196751500000000  0.2745027900000000  0.1167861800000000   0.8832138200000000  0.2196751500000000  0.7254972100000000   0.2745027900000000  0.1167861800000000  0.2196751500000000   0.7254972100000000  0.8832138200000000  0.2196751500000000   0.7254972100000000  0.1167861800000000  0.7803248500000000   0.2254972100000000  0.6167861800000001  0.7196751500000000   0.7196751500000000  0.2254972100000000  0.6167861800000001   0.6167861800000001  0.7196751500000000  0.2254972100000000   0.3832138200000000  0.2803248500000000  0.2254972100000000   0.7196751500000000  0.7745027900000000  0.3832138200000000   0.3832138200000000  0.7196751500000000  0.7745027900000000   0.2803248500000000  0.7745027900000000  0.6167861800000001   0.2803248500000000  0.2254972100000000  0.3832138200000000   0.6167861800000001  0.2803248500000000  0.7745027900000000   0.2254972100000000  0.3832138200000000  0.2803248500000000   0.7745027900000000  0.6167861800000001  0.2803248500000000   0.7745027900000000  0.3832138200000000  0.7196751500000000vasp-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     1     1     1 0.000 0.000 0.000