# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b518c9d2-e817-47a9-b3f6-f8810c0bbf77/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 Li3TeHO4 / P2_1/m (11) / materials id 696949](https://mdr.nims.go.jp/datasets/c7caf908-9bbc-499c-b845-f7dbb4aa52ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li Te H O   1.0     5.4027501800000000    0.0000000000000000    0.0169440100000000     0.0000000000000000    6.3410082799999996    0.0000000000000000    -2.6304806699999999    0.0000000000000000    5.8509783999999998 Li Te H O   6   2   2   8Direct   0.2838346900000000  0.7500000000000000  0.3476814000000000   0.7161653100000001  0.2500000000000000  0.6523186000000001   0.7435527500000000  0.5174794000000000  0.3379779500000000   0.2564472500000000  0.0174794000000000  0.6620220500000000   0.2564472500000000  0.4825206000000000  0.6620220500000000   0.7435527500000000  0.9825206000000000  0.3379779500000000   0.8333587300000000  0.7500000000000000  0.8366798100000000   0.1666412700000000  0.2500000000000000  0.1633201900000000   0.4559630100000000  0.7500000000000000  0.0245106000000000   0.5440369900000002  0.2500000000000000  0.9754894000000000   0.4512271100000000  0.7500000000000000  0.6934164300000000   0.5487728900000000  0.2500000000000000  0.3065835700000000   0.9045547000000000  0.5248815600000001  0.6778466100000000   0.0954453000000000  0.0248815600000000  0.3221533900000000   0.0954453000000000  0.4751184400000000  0.3221533900000000   0.9045547000000000  0.9751184400000000  0.6778466100000000   0.5146455700000000  0.7500000000000000  0.1903971600000000   0.4853544300000000  0.2500000000000000  0.8096028399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     3 0.000 0.000 0.000