# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cb879d54-9f17-4491-a643-e5ac5b43c663/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 Te3As2 / C2/m (12) / materials id 484](https://mdr.nims.go.jp/datasets/cd32af24-8cdd-47c5-8b42-9a500a5e7e51)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</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 = 375.246300     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 = 375.246300     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 As Te   1.0    14.6121822600000009    0.0000000000000000    0.0609895200000000     0.0000000000000000    4.0007583100000002    0.0000000000000000    -0.9197338600000000    0.0000000000000000    9.7147205299999992 As Te   8  12Direct   0.6199198800000000  0.0000000000000000  0.4505874300000000   0.8800801200000000  0.5000000000000000  0.5494125700000000   0.7011306200000000  0.5000000000000000  0.1414540800000000   0.7988693800000000  0.0000000000000000  0.8585459200000000   0.1199198800000000  0.5000000000000000  0.4505874300000000   0.3800801200000000  0.0000000000000000  0.5494125700000000   0.2011306200000000  0.0000000000000000  0.1414540800000000   0.2988693800000000  0.5000000000000000  0.8585459200000000   0.5365707300000000  0.5000000000000000  0.2900546900000000   0.9634292700000000  0.0000000000000000  0.7099453099999999   0.7785614300000000  0.0000000000000000  0.3384172000000000   0.7214385700000000  0.5000000000000000  0.6615828000000000   0.8727442700000000  0.5000000000000000  0.0374058000000000   0.6272557300000000  0.0000000000000000  0.9625942000000000   0.0365707300000000  0.0000000000000000  0.2900546900000000   0.4634292700000000  0.5000000000000000  0.7099453099999999   0.2785614300000000  0.5000000000000000  0.3384172000000000   0.2214385700000000  0.0000000000000000  0.6615828000000000   0.3727442700000000  0.0000000000000000  0.0374058000000000   0.1272557300000000  0.5000000000000000  0.9625942000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     5     2 0.000 0.000 0.000