# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb561942-d35c-483e-a61e-0f9d2402f283/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 CuTeBr / Fddd (70) / materials id 568778](https://mdr.nims.go.jp/datasets/7f7d86ef-6d95-450b-96fd-0a438366239f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</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 Cu Te Br   1.0     5.0210677800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   22.3292065499999985    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.3586390199999983 Cu Te Br  32  32  32Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3647176600000000  0.5000000000000000   0.2500000000000000  0.1147176600000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.1352823400000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.8852823400000001  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8647176599999999  0.0000000000000000   0.2500000000000000  0.6147176599999999  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.6352823400000001  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.3852823400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3647176600000000  0.0000000000000000   0.7500000000000000  0.1147176600000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.1352823400000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.8852823400000001  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.8647176599999999  0.5000000000000000   0.7500000000000000  0.6147176599999999  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.6352823400000001  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.3852823400000000  0.2500000000000000   0.3943586700000000  0.9427481700000000  0.1957926900000000   0.8943586700000000  0.0572518300000000  0.3042073100000000   0.6443586700000000  0.3072518300000000  0.4457926900000000   0.1056413300000000  0.9427481700000000  0.3042073100000000   0.3556413300000000  0.3072518300000000  0.5542073100000000   0.8556413300000000  0.1927481700000000  0.4457926900000000   0.6056413300000000  0.0572518300000000  0.1957926900000000   0.1443586700000000  0.1927481700000000  0.5542073100000000   0.3943586700000000  0.4427481700000000  0.6957926900000000   0.8943586700000000  0.5572518300000000  0.8042073100000000   0.6443586700000000  0.8072518300000000  0.9457926900000000   0.1056413300000000  0.4427481700000000  0.8042073100000000   0.3556413300000000  0.8072518300000000  0.0542073100000000   0.8556413300000000  0.6927481700000000  0.9457926900000000   0.6056413300000000  0.5572518300000000  0.6957926900000000   0.1443586700000000  0.6927481700000000  0.0542073100000000   0.8943586700000000  0.9427481700000000  0.6957926900000000   0.3943586700000000  0.0572518300000000  0.8042073100000000   0.1443586700000000  0.3072518300000000  0.9457926900000000   0.6056413300000000  0.9427481700000000  0.8042073100000000   0.8556413300000000  0.3072518300000000  0.0542073100000000   0.3556413300000000  0.1927481700000000  0.9457926900000000   0.1056413300000000  0.0572518300000000  0.6957926900000000   0.6443586700000000  0.1927481700000000  0.0542073100000000   0.8943586700000000  0.4427481700000000  0.1957926900000000   0.3943586700000000  0.5572518300000000  0.3042073100000000   0.1443586700000000  0.8072518300000000  0.4457926900000000   0.6056413300000000  0.4427481700000000  0.3042073100000000   0.8556413300000000  0.8072518300000000  0.5542073100000000   0.3556413300000000  0.6927481700000000  0.4457926900000000   0.1056413300000000  0.5572518300000000  0.1957926900000000   0.6443586700000000  0.6927481700000000  0.5542073100000000   0.7496604099999999  0.0660408700000000  0.5674118600000000   0.7496604099999999  0.9339591300000000  0.4325881400000000   0.2503395900000000  0.9339591300000000  0.5674118600000000   0.0003395900000000  0.3160408700000000  0.3174118600000000   0.4996604100000000  0.1839591300000000  0.3174118600000000   0.2503395900000000  0.0660408700000000  0.4325881400000000   0.4996604100000000  0.3160408700000000  0.1825881400000000   0.0003395900000000  0.1839591300000000  0.1825881400000000   0.7496604099999999  0.5660408699999999  0.0674118600000000   0.7496604099999999  0.4339591300000000  0.9325881400000000   0.2503395900000000  0.4339591300000000  0.0674118600000000   0.0003395900000000  0.8160408700000000  0.8174118600000000   0.4996604100000000  0.6839591300000001  0.8174118600000000   0.2503395900000000  0.5660408699999999  0.9325881400000000   0.4996604100000000  0.8160408700000000  0.6825881400000000   0.0003395900000000  0.6839591300000001  0.6825881400000000   0.2496604100000000  0.0660408700000000  0.0674118600000000   0.2496604100000000  0.9339591300000000  0.9325881400000000   0.7503395900000001  0.9339591300000000  0.0674118600000000   0.5003395899999998  0.3160408700000000  0.8174118600000000   0.9996604100000001  0.1839591300000000  0.8174118600000000   0.7503395900000001  0.0660408700000000  0.9325881400000000   0.9996604100000001  0.3160408700000000  0.6825881400000000   0.5003395899999998  0.1839591300000000  0.6825881400000000   0.2496604100000000  0.5660408699999999  0.5674118600000000   0.2496604100000000  0.4339591300000000  0.4325881400000000   0.7503395900000001  0.4339591300000000  0.5674118600000000   0.5003395899999998  0.8160408700000000  0.3174118600000000   0.9996604100000001  0.6839591300000001  0.3174118600000000   0.7503395900000001  0.5660408699999999  0.4325881400000000   0.9996604100000001  0.8160408700000000  0.1825881400000000   0.5003395899999998  0.6839591300000001  0.1825881400000000vasp-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     4     1     1 0.000 0.000 0.000