# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78d2972c-c60c-4178-a527-6a89470d8015/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 NbTeBr3 / P2/c (13) / materials id 28038](https://mdr.nims.go.jp/datasets/8938b6d4-af9e-4d44-bab0-4694d8993130)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Br Nb Te   1.0     6.6254393299999998    0.0000000000000000   -0.0326683100000000     0.0000000000000000    7.1597091800000001    0.0000000000000000    -1.7351836000000000    0.0000000000000000   12.4490184599999996 Br Nb Te  12   4   4Direct   0.1511529400000000  0.3213160400000000  0.0452178300000000   0.8488470600000000  0.3213160400000000  0.4547821700000000   0.8488470600000000  0.6786839600000000  0.9547821700000000   0.1511529400000000  0.6786839600000000  0.5452178300000000   0.6348119800000001  0.2193527700000000  0.9360621600000000   0.3651880200000000  0.2193527700000000  0.5639378400000000   0.3651880200000000  0.7806472300000000  0.0639378400000000   0.6348119800000001  0.7806472300000000  0.4360621600000000   0.7482804800000000  0.5520175100000000  0.6953126800000000   0.2517195200000000  0.5520175100000000  0.8046873200000000   0.2517195200000000  0.4479824900000000  0.3046873200000000   0.7482804800000000  0.4479824900000000  0.1953126800000000   0.9302808800000000  0.6442130900000000  0.3524735800000000   0.0697191200000000  0.6442130900000000  0.1475264200000000   0.0697191200000000  0.3557869100000000  0.6475264199999999   0.9302808800000000  0.3557869100000000  0.8524735800000001   0.1911094800000000  0.9271257100000000  0.3055106500000000   0.8088905200000001  0.9271257100000000  0.1944893500000000   0.8088905200000001  0.0728742900000000  0.6944893500000000   0.1911094800000000  0.0728742900000000  0.8055106500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     3     3     2 0.000 0.000 0.000