# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2fcb7c8-f2eb-446e-97bf-720c3c02398d/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 Ti3Zn2O8 / P4_332 (212) / materials id 29104](https://mdr.nims.go.jp/datasets/991472f3-bc6d-431d-9096-37b1155671c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 O Ti Zn   1.0     8.3735861400000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3735861400000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3735861400000005 O Ti Zn  32  12   8Direct   0.1100599600000000  0.1430261600000000  0.8586866900000000   0.6100599600000001  0.3569738400000000  0.1413133100000000   0.1430261600000000  0.8586866900000000  0.1100599600000000   0.8569738400000000  0.3586866900000000  0.3899400400000000   0.8586866900000000  0.1100599600000000  0.1430261600000000   0.6413133100000000  0.8899400400000000  0.6430261600000000   0.3600599600000000  0.6086866900000000  0.6069738400000000   0.8600599600000001  0.8913133100000000  0.3930261600000000   0.6399400399999999  0.1086866900000000  0.8930261600000000   0.8913133100000000  0.3930261600000000  0.8600599600000001   0.8930261600000000  0.6399400399999999  0.1086866900000000   0.3930261600000000  0.8600599600000001  0.8913133100000000   0.6086866900000000  0.6069738400000000  0.3600599600000000   0.6069738400000000  0.3600599600000000  0.6086866900000000   0.1086866900000000  0.8930261600000000  0.6399400399999999   0.3913133100000000  0.1069738400000000  0.1399400400000000   0.1069738400000000  0.1399400400000000  0.3913133100000000   0.1413133100000000  0.6100599600000001  0.3569738400000000   0.3586866900000000  0.3899400400000000  0.8569738400000000   0.6430261600000000  0.6413133100000000  0.8899400400000000   0.3914076300000000  0.3914076300000000  0.3914076300000000   0.1414076300000000  0.3585923700000000  0.6414076300000000   0.6414076300000000  0.1414076300000000  0.3585923700000000   0.3585923700000000  0.6414076300000000  0.1414076300000000   0.1085923700000000  0.6085923700000000  0.8914076300000000   0.8914076300000000  0.1085923700000000  0.6085923700000000   0.6085923700000000  0.8914076300000000  0.1085923700000000   0.8585923700000000  0.8585923700000000  0.8585923700000000   0.1399400400000000  0.3913133100000000  0.1069738400000000   0.8899400400000000  0.6430261600000000  0.6413133100000000   0.3899400400000000  0.8569738400000000  0.3586866900000000   0.3569738400000000  0.1413133100000000  0.6100599600000001   0.6250000000000000  0.1365497000000000  0.1134503000000000   0.6134503000000000  0.8750000000000000  0.8634503000000000   0.6365497000000000  0.3865497000000000  0.3750000000000000   0.3634503000000000  0.8865497000000000  0.1250000000000000   0.8865497000000000  0.1250000000000000  0.3634503000000000   0.1134503000000000  0.6250000000000000  0.1365497000000000   0.3865497000000000  0.3750000000000000  0.6365497000000000   0.8634503000000000  0.6134503000000000  0.8750000000000000   0.1365497000000000  0.1134503000000000  0.6250000000000000   0.3750000000000000  0.6365497000000000  0.3865497000000000   0.8750000000000000  0.8634503000000000  0.6134503000000000   0.1250000000000000  0.3634503000000000  0.8865497000000000   0.2563302100000000  0.2563302100000000  0.2563302100000000   0.0063302100000000  0.4936697900000000  0.5063302100000000   0.4936697900000000  0.5063302100000000  0.0063302100000000   0.5063302100000000  0.0063302100000000  0.4936697900000000   0.7563302100000000  0.2436697900000000  0.7436697900000000   0.2436697900000000  0.7436697900000000  0.7563302100000000   0.7436697900000000  0.7563302100000000  0.2436697900000000   0.9936697900000000  0.9936697900000000  0.9936697900000000vasp-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