# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8bbe0ac3-7a24-4743-8b2a-181cdc28877e/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 Er2TeO6 / P321 (150) / materials id 755376](https://mdr.nims.go.jp/datasets/45fa22a6-4144-4b09-b9e1-cd11ddcf96b5)

## 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>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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 Er Te O   1.0     8.9741566200000005    0.0000000000000000    0.0000000000000000    -4.4870783100000002    7.7718476200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.1214959499999999 Er Te O   6   3  18Direct   0.3813355200000000  0.3813355200000000  0.0000000000000000   0.2817581300000000  0.0000000000000000  0.5000000000000000   0.7182418699999999  0.7182418699999999  0.5000000000000000   0.6186644800000001  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.6186644800000001  0.0000000000000000   0.0000000000000000  0.2817581300000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.5045461900000000   0.3333333300000000  0.6666666700000000  0.4954538100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2022976800000000  0.1251805000000000  0.2141524700000000   0.0771171800000000  0.8748195000000000  0.7858475300000000   0.4618420700000000  0.2351382000000000  0.7219493800000000   0.2267038600000000  0.7648618000000000  0.2780506200000000   0.5875812700000000  0.4571460100000000  0.2887449400000000   0.1304352600000000  0.5428539900000000  0.7112550600000001   0.4124187300000000  0.8695647399999999  0.7112550600000001   0.5428539900000000  0.1304352600000000  0.2887449400000000   0.7732961400000000  0.5381579300000000  0.7219493800000000   0.2351382000000000  0.4618420700000000  0.2780506200000000   0.9228828200000000  0.7977023200000000  0.2141524700000000   0.1251805000000000  0.2022976800000000  0.7858475300000000   0.7648618000000000  0.2267038600000000  0.7219493800000000   0.5381579300000000  0.7732961400000000  0.2780506200000000   0.8695647399999999  0.4124187300000000  0.2887449400000000   0.4571460100000000  0.5875812700000000  0.7112550600000001   0.7977023200000000  0.9228828200000000  0.7858475300000000   0.8748195000000000  0.0771171800000000  0.2141524700000000vasp-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