# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/18f1c756-6e32-479f-9fd1-e0092325b208/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 Ho2Te4O11 / C2/c (15) / materials id 542514](https://mdr.nims.go.jp/datasets/0a9ef932-49c8-4891-9974-3efcc5eb6e0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  88</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 Ho Te O   1.0    12.2351179800000001    0.0000000000000000   -0.0997174600000000     0.0000000000000000    5.0727213899999999    0.0000000000000000    -4.3446055399999999    0.0000000000000000   15.3084757200000006 Ho Te O   8  16  44Direct   0.1190860200000000  0.2520791800000000  0.0366333900000000   0.3809139800000000  0.7520791800000000  0.4633666100000000   0.8809139800000000  0.7479208200000000  0.9633666100000000   0.6190860200000000  0.2479208200000000  0.5366333900000000   0.6190860200000000  0.7520791800000000  0.0366333900000000   0.8809139800000000  0.2520791800000000  0.4633666100000000   0.3809139800000000  0.2479208200000000  0.9633666100000000   0.1190860200000000  0.7479208200000000  0.5366333900000000   0.6235722900000000  0.7844176300000000  0.3715180200000000   0.3764277100000000  0.7844176300000000  0.1284819800000000   0.3764277100000000  0.2155823700000000  0.6284819800000000   0.6235722900000000  0.2155823700000000  0.8715180200000000   0.1255589800000000  0.7217062500000000  0.2013906300000000   0.3744410200000000  0.2217062500000000  0.2986093700000000   0.8744410200000000  0.2782937500000000  0.7986093700000000   0.6255589800000000  0.7782937500000000  0.7013906300000000   0.1235722900000000  0.2844176300000000  0.3715180200000000   0.8764277100000000  0.2844176300000000  0.1284819800000000   0.8764277100000000  0.7155823700000000  0.6284819800000000   0.1235722900000000  0.7155823700000000  0.8715180200000000   0.6255589800000000  0.2217062500000000  0.2013906300000000   0.8744410200000000  0.7217062500000000  0.2986093700000000   0.3744410200000000  0.7782937500000000  0.7986093700000000   0.1255589800000000  0.2782937500000000  0.7013906300000000   0.2519747600000000  0.0623625400000000  0.3703669000000000   0.2480252400000000  0.5623625400000001  0.1296331000000000   0.7480252400000000  0.9376374600000000  0.6296330999999999   0.7519747600000000  0.4376374600000000  0.8703669000000001   0.7083164300000000  0.0461669000000000  0.4472312900000000   0.2916835700000000  0.0461669000000000  0.0527687100000000   0.2916835700000000  0.9538331000000000  0.5527687100000001   0.7083164300000000  0.9538331000000000  0.9472312899999999   0.5673603800000000  0.6066337700000000  0.4547493200000000   0.4326396200000000  0.6066337700000000  0.0452506800000000   0.4326396200000000  0.3933662300000000  0.5452506800000000   0.5673603800000000  0.3933662300000000  0.9547493200000000   0.4765187800000000  0.0774873500000000  0.4039520800000000   0.5234812200000001  0.0774873500000000  0.0960479200000000   0.5234812200000001  0.9225126500000000  0.5960479200000000   0.4765187800000000  0.9225126500000000  0.9039520800000000   0.3473735100000000  0.5636461100000000  0.3304988700000000   0.1526264900000000  0.0636461100000000  0.1695011300000000   0.6526264900000001  0.4363538900000000  0.6695011300000000   0.8473735099999999  0.9363538900000000  0.8304988700000000   0.5000000000000000  0.3646691600000000  0.2500000000000000   0.5000000000000000  0.6353308400000000  0.7500000000000000   0.7519747600000000  0.5623625400000001  0.3703669000000000   0.7480252400000000  0.0623625400000000  0.1296331000000000   0.2480252400000000  0.4376374600000000  0.6296330999999999   0.2519747600000000  0.9376374600000000  0.8703669000000001   0.2083164300000000  0.5461669000000000  0.4472312900000000   0.7916835700000000  0.5461669000000000  0.0527687100000000   0.7916835700000000  0.4538331000000000  0.5527687100000001   0.2083164300000000  0.4538331000000000  0.9472312899999999   0.0673603800000000  0.1066337700000000  0.4547493200000000   0.9326396200000000  0.1066337700000000  0.0452506800000000   0.9326396200000000  0.8933662300000000  0.5452506800000000   0.0673603800000000  0.8933662300000000  0.9547493200000000   0.9765187800000000  0.5774873500000000  0.4039520800000000   0.0234812200000000  0.5774873500000000  0.0960479200000000   0.0234812200000000  0.4225126500000000  0.5960479200000000   0.9765187800000000  0.4225126500000000  0.9039520800000000   0.8473735099999999  0.0636461100000000  0.3304988700000000   0.6526264900000001  0.5636461100000000  0.1695011300000000   0.1526264900000000  0.9363538900000000  0.6695011300000000   0.3473735100000000  0.4363538900000000  0.8304988700000000   0.0000000000000000  0.8646691600000000  0.2500000000000000   0.0000000000000000  0.1353308400000000  0.7500000000000000vasp-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     4     1 0.000 0.000 0.000