# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a2f2ae2-2df1-48cb-8d0c-03f73e92fa79/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 Tm2TeO6 / P321 (150) / materials id 772191](https://mdr.nims.go.jp/datasets/274e707c-83b4-41d0-a9ec-994ad8feb5e4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</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 = 520.000000     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 = 520.000000     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 Tm Te O   1.0     8.9515344900000002    0.0000000000000000    0.0000000000000000    -4.4757672499999996    7.7522562700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0887235000000004 Tm Te O   6   3  18Direct   0.0000000000000000  0.3799817500000000  0.0000000000000000   0.0000000000000000  0.7167874800000000  0.5000000000000000   0.3799817500000000  0.0000000000000000  0.0000000000000000   0.2832125200000000  0.2832125200000000  0.5000000000000000   0.7167874800000000  0.0000000000000000  0.5000000000000000   0.6200182500000000  0.6200182500000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5038105700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4961894300000000   0.0786732500000000  0.2032870300000000  0.2146165600000000   0.2259706200000000  0.4611113100000000  0.7219389300000000   0.1296952000000000  0.5870226300000000  0.2871089600000000   0.4129773700000000  0.5426725600000000  0.2871089600000000   0.2351407000000000  0.7740293800000000  0.7219389300000000   0.1246138000000000  0.9213267500000000  0.2146165600000000   0.2032870300000000  0.0786732500000000  0.7853834399999999   0.5388886899999998  0.7648593000000000  0.7219389300000000   0.4573274400000000  0.8703048000000000  0.2871089600000000   0.7967129700000000  0.8753862000000000  0.2146165600000000   0.4611113100000000  0.2259706200000000  0.2780610700000000   0.5870226300000000  0.1296952000000000  0.7128910399999999   0.5426725600000000  0.4129773700000000  0.7128910399999999   0.7740293800000000  0.2351407000000000  0.2780610700000000   0.9213267500000000  0.1246138000000000  0.7853834399999999   0.7648593000000000  0.5388886899999998  0.2780610700000000   0.8703048000000000  0.4573274400000000  0.7128910399999999   0.8753862000000000  0.7967129700000000  0.7853834399999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000