# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9aebeae5-4733-4b45-8300-f188a473fcb0/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 Lu6TeO12 / R-3 (148) / materials id 755804](https://mdr.nims.go.jp/datasets/8088017b-016c-4cca-9dc5-76c1a9b7193e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_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>  72</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/POSCAR-unitcell Lu Te O   1.0     9.5147756300000008    0.0000000000000000    0.0000000000000000    -4.7573878199999999    8.2400374000000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.0358386599999996 Lu Te O  18   3  36Direct   0.0391674500000000  0.2524565900000000  0.6418654300000000   0.7867108600000000  0.0391674500000000  0.3581345700000000   0.7475434100000000  0.7867108600000000  0.6418654300000000   0.2524565900000000  0.2132891400000000  0.3581345700000000   0.2132891400000000  0.9608325500000000  0.6418654300000000   0.9608325500000000  0.7475434100000000  0.3581345700000000   0.7058341100000001  0.5857899200000001  0.9751987600000001   0.4533775200000000  0.3725007800000000  0.6914679000000000   0.4142100800000000  0.1200441900000000  0.9751987600000001   0.9191232600000000  0.5466224800000000  0.6914679000000000   0.8799558100000000  0.2941658900000000  0.9751987600000001   0.6274992200000000  0.0808767400000000  0.6914679000000000   0.3725007800000000  0.9191232600000000  0.3085321000000000   0.1200441900000000  0.7058341100000001  0.0248012400000000   0.0808767400000000  0.4533775200000000  0.3085321000000000   0.5857899200000001  0.8799558100000000  0.0248012400000000   0.5466224800000000  0.6274992200000000  0.3085321000000000   0.2941658900000000  0.4142100800000000  0.0248012400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6275324099999999  0.1431806200000000  0.4471675800000000   0.1431806200000000  0.5156482200000000  0.5528324200000000   0.8086810700000000  0.0306077400000000  0.6007021900000000   0.4843517800000000  0.6275324099999999  0.5528324200000000   0.0306077400000000  0.2219266700000000  0.3992978100000000   0.2219266700000000  0.1913189300000000  0.6007021900000000   0.7780733300000000  0.8086810700000000  0.3992978100000000   0.9693922600000000  0.7780733300000000  0.6007021900000000   0.5156482200000000  0.3724675900000000  0.4471675800000000   0.1913189300000000  0.9693922600000000  0.3992978100000000   0.8568193800000000  0.4843517800000000  0.4471675800000000   0.3724675900000000  0.8568193800000000  0.5528324200000000   0.2941990700000000  0.4765139600000000  0.7805009100000000   0.8098472900000000  0.8489815500000000  0.8861657600000000   0.4753477300000000  0.3639410700000000  0.9340355200000000   0.1510184500000000  0.9608657400000000  0.8861657600000000   0.6972744000000000  0.5552600000000000  0.7326311400000001   0.8885933400000000  0.5246522700000000  0.9340355200000000   0.4447400000000000  0.1420144000000000  0.7326311400000001   0.6360589300000000  0.1114066600000000  0.9340355200000000   0.1823148800000000  0.7058009300000000  0.7805009100000000   0.8579856000000000  0.3027256000000000  0.7326311400000001   0.5234860400000000  0.8176851199999999  0.7805009100000000   0.0391342600000000  0.1901527100000000  0.8861657600000000   0.9608657400000000  0.8098472900000000  0.1138342400000000   0.4765139600000000  0.1823148800000000  0.2194990900000000   0.1420144000000000  0.6972744000000000  0.2673688600000000   0.8176851199999999  0.2941990700000000  0.2194990900000000   0.3639410700000000  0.8885933400000000  0.0659644800000000   0.5552600000000000  0.8579856000000000  0.2673688600000000   0.1114066600000000  0.4753477300000000  0.0659644800000000   0.3027256000000000  0.4447400000000000  0.2673688600000000   0.8489815500000000  0.0391342600000000  0.1138342400000000   0.5246522700000000  0.6360589300000000  0.0659644800000000   0.1901527100000000  0.1510184500000000  0.1138342400000000   0.7058009300000000  0.5234860400000000  0.2194990900000000vasp-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     2     2     2 0.000 0.000 0.000