# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57586a72-7d9f-4147-89d9-112583b032df/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 Tb2Ti2O7 / P4_12_12 (92) / materials id 769953](https://mdr.nims.go.jp/datasets/ee265a93-411e-4798-83ae-7c22e761c5a6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  28</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 Tb Ti O   1.0     7.0311450200000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0311450200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0868067999999997 Tb Ti O   8   8  28Direct   0.8720206800000000  0.3621018200000000  0.8675670500000000   0.1378981800000000  0.3720206800000000  0.1175670500000000   0.6378981800000000  0.1279793200000000  0.6324329500000000   0.3720206800000000  0.1378981800000000  0.8824329500000000   0.6279793200000000  0.8621018200000000  0.3824329500000000   0.3621018200000000  0.8720206800000000  0.1324329500000000   0.8621018200000000  0.6279793200000000  0.6175670500000000   0.1279793200000000  0.6378981800000000  0.3675670500000000   0.6277892000000000  0.4056704900000000  0.4004945700000000   0.5943295100000000  0.3722108000000000  0.0995054300000000   0.0943295100000000  0.1277892000000000  0.6504945700000000   0.1277892000000000  0.0943295100000000  0.3495054300000000   0.8722108000000000  0.9056704900000000  0.8495054300000000   0.9056704900000000  0.8722108000000000  0.1504945700000000   0.4056704900000000  0.6277892000000000  0.5995054300000000   0.3722108000000000  0.5943295100000000  0.9004945700000000   0.5856687300000001  0.4376796700000000  0.5898195500000001   0.1776882400000000  0.4231039300000000  0.9252548000000000   0.5623203299999999  0.4143312700000000  0.9101804500000000   0.8444952999999999  0.3588540300000000  0.0521242600000000   0.9231039300000000  0.3223117600000000  0.6752548000000000   0.1411459700000000  0.3444953000000000  0.3021242600000000   0.6332241599999999  0.3667758400000000  0.2500000000000000   0.1332241600000000  0.1332241600000000  0.5000000000000000   0.6411459700000000  0.1555047000000000  0.4478757400000000   0.4231039300000000  0.1776882400000000  0.0747452000000000   0.3444953000000000  0.1411459700000000  0.6978757400000000   0.0623203300000000  0.0856687300000000  0.8398195500000000   0.6776882399999999  0.0768960700000000  0.8247452000000000   0.0856687300000000  0.0623203300000000  0.1601804500000000   0.9143312700000000  0.9376796700000000  0.6601804499999999   0.3223117600000000  0.9231039300000000  0.3247452000000000   0.9376796700000000  0.9143312700000000  0.3398195500000000   0.6555047000000001  0.8588540300000000  0.1978757400000000   0.5768960700000000  0.8223117600000001  0.5747452000000000   0.3588540300000000  0.8444952999999999  0.9478757400000000   0.8667758400000000  0.8667758400000000  0.0000000000000000   0.3667758400000000  0.6332241599999999  0.7500000000000000   0.8588540300000000  0.6555047000000001  0.8021242600000000   0.0768960700000000  0.6776882399999999  0.1752548000000000   0.1555047000000000  0.6411459700000000  0.5521242600000000   0.4376796700000000  0.5856687300000001  0.4101804500000000   0.8223117600000001  0.5768960700000000  0.4252548000000000   0.4143312700000000  0.5623203299999999  0.0898195500000000vasp-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     2 0.000 0.000 0.000