# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4743bbf6-c00e-4526-9a14-78dc9a36e10c/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 Ho2TeO6 / P2_12_12_1 (19) / materials id 768762](https://mdr.nims.go.jp/datasets/b61190a1-661c-4220-bd39-ba2b147cee39)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_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 Ho Te O   1.0     5.2289206799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9999260499999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8581828100000006 Ho Te O   8   4  24Direct   0.5206002900000000  0.3967487300000000  0.0363146000000000   0.5402129400000000  0.2824456100000000  0.6331040400000000   0.9597870600000000  0.7175543900000000  0.1331040400000000   0.9793997100000000  0.6032512700000000  0.5363146000000000   0.0206002900000000  0.1032512700000000  0.9636854000000000   0.0402129400000000  0.2175543900000000  0.3668959600000000   0.4597870600000000  0.7824456100000000  0.8668959600000000   0.4793997100000000  0.8967487300000000  0.4636854000000000   0.5396246300000000  0.0053332500000000  0.1492409800000000   0.9603753700000000  0.9946667500000000  0.6492409800000001   0.0396246300000000  0.4946667500000000  0.8507590200000000   0.4603753700000000  0.5053332500000001  0.3507590200000000   0.5846457000000000  0.6560989200000000  0.4728872100000000   0.6696246500000000  0.5515762500000000  0.1983283800000000   0.6883400500000000  0.8573552400000000  0.2642398400000000   0.6765677700000000  0.8585284500000000  0.6793201300000000   0.7345538899999999  0.3858431800000000  0.4315438800000000   0.7538351599999999  0.0876649700000000  0.5053770300000000   0.7461648400000001  0.9123350300000000  0.0053770300000000   0.7654461100000001  0.6141568200000000  0.9315438800000000   0.8234322300000000  0.1414715500000000  0.1793201300000000   0.8116599500000000  0.1426447600000000  0.7642398400000000   0.8303753500000000  0.4484237500000000  0.6983283800000000   0.9153543000000000  0.3439010800000000  0.9728872100000000   0.0846457000000000  0.8439010800000000  0.5271127900000000   0.1696246500000000  0.9484237500000000  0.8016716200000000   0.1883400500000000  0.6426447600000000  0.7357601600000000   0.1765677700000000  0.6414715500000000  0.3206798700000000   0.2345538900000000  0.1141568200000000  0.5684561200000000   0.2538351600000000  0.4123350300000000  0.4946229700000000   0.2461648400000000  0.5876649700000001  0.9946229700000000   0.2654461100000000  0.8858431800000000  0.0684561200000000   0.3234322300000000  0.3585284500000000  0.8206798700000000   0.3116599500000000  0.3573552400000000  0.2357601600000000   0.3303753500000000  0.0515762500000000  0.3016716200000000   0.4153543000000000  0.1560989200000000  0.0271127900000000vasp-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