# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/88ec99b1-86df-41ed-b337-af9454c81775/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 / P2_12_12_1 (19) / materials id 774557](https://mdr.nims.go.jp/datasets/b6162dcc-efed-4973-9f94-1386d7f71972)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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>  96</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 Er Te O   1.0     5.2076997900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9678365899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8252433099999994 Er Te O   8   4  24Direct   0.0198594400000000  0.3968208800000000  0.5360124900000001   0.0408097700000000  0.2823887900000000  0.1328324800000000   0.4591902300000000  0.7176112100000001  0.6328324800000000   0.4801405600000000  0.6031791200000001  0.0360124900000000   0.5198594400000001  0.1031791200000000  0.4639875100000000   0.5408097700000001  0.2176112100000000  0.8671675200000000   0.9591902300000000  0.7823887899999999  0.3671675200000000   0.9801405600000000  0.8968208800000000  0.9639875100000000   0.0392077100000000  0.0054274300000000  0.6496586300000000   0.4607922900000000  0.9945725700000000  0.1496586300000000   0.5392077100000000  0.4945725700000000  0.3503413700000000   0.9607922900000000  0.5054274300000000  0.8503413700000000   0.0862907900000000  0.6567092500000000  0.9725679600000000   0.1700553400000000  0.5512984900000000  0.6970695400000000   0.1891362500000000  0.8568743500000000  0.7646844400000000   0.1752010500000000  0.8583057900000000  0.1794976700000000   0.2360175600000000  0.3855693600000000  0.9312449100000000   0.2543233000000000  0.0876892200000000  0.0048920200000000   0.2456767000000000  0.9123107800000000  0.5048920200000000   0.2639824400000000  0.6144306399999999  0.4312449100000000   0.3247989500000000  0.1416942100000000  0.6794976699999999   0.3108637500000000  0.1431256500000000  0.2646844400000000   0.3299446600000000  0.4487015100000000  0.1970695400000000   0.4137092100000000  0.3432907500000000  0.4725679600000000   0.5862907900000001  0.8432907500000000  0.0274320400000000   0.6700553400000000  0.9487015100000000  0.3029304600000000   0.6891362500000000  0.6431256500000000  0.2353155600000000   0.6752010500000001  0.6416942100000000  0.8205023300000001   0.7360175600000001  0.1144306400000000  0.0687550900000000   0.7543233000000000  0.4123107800000000  0.9951079800000000   0.7456767000000000  0.5876892200000000  0.4951079800000000   0.7639824400000000  0.8855693600000000  0.5687550900000000   0.8247989500000000  0.3583057900000000  0.3205023300000000   0.8108637500000000  0.3568743500000000  0.7353155600000000   0.8299446600000000  0.0512984900000000  0.8029304600000000   0.9137092099999999  0.1567092500000000  0.5274320400000000vasp-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     4     2     2 0.000 0.000 0.000