# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05142da8-2f49-4a8a-b671-6a111942a2a5/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 TiNb3O6 / R-3 (148) / materials id 29699](https://mdr.nims.go.jp/datasets/0b5b7b90-2cab-4245-9ea2-7b091f2d0285)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  18</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Ti Nb   1.0     7.9188428300000000    0.0000000000000000    0.0000000000000000    -3.9594214100000000    6.8579190499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4382081099999997 O Ti Nb  36   6  18Direct   0.5692271799999999  0.7377067900000001  0.0003614700000000   0.1684796100000000  0.4307728200000000  0.0003614700000000   0.2622932100000000  0.8315203900000000  0.0003614700000000   0.0974394900000000  0.5956265400000000  0.3329718600000000   0.4981870500000000  0.9025605100000000  0.3329718600000000   0.4043734600000000  0.5018129499999999  0.3329718600000000   0.8748513500000000  0.3628343800000000  0.1600438600000000   0.4879830400000000  0.1251486500000000  0.1600438600000000   0.0295010500000000  0.8213163800000001  0.1732894800000000   0.1786836200000000  0.2081846800000000  0.1732894800000000   0.7918153200000000  0.9704989500000000  0.1732894800000000   0.6371656200000000  0.5120169600000000  0.1600438600000000   0.2358938500000000  0.0710401300000000  0.3336948100000000   0.8351462800000000  0.7641061500000000  0.3336948100000000   0.9289598700000000  0.1648537200000000  0.3336948100000000   0.7641061500000000  0.9289598700000000  0.6663051900000000   0.1648537200000000  0.2358938500000000  0.6663051900000000   0.0710401300000000  0.8351462800000000  0.6663051900000000   0.5415180200000000  0.6961677200000000  0.4933771900000000   0.1546497100000000  0.4584819800000000  0.4933771900000000   0.6961677200000000  0.1546497100000000  0.5066228100000000   0.8453502900000001  0.5415180200000000  0.5066228100000000   0.4584819800000000  0.3038322800000000  0.5066228100000000   0.3038322800000000  0.8453502900000001  0.4933771900000000   0.9025605100000000  0.4043734600000000  0.6670281400000000   0.5018129499999999  0.0974394900000000  0.6670281400000000   0.5956265400000000  0.4981870500000000  0.6670281400000000   0.4307728200000000  0.2622932100000000  0.9996385300000000   0.8315203900000000  0.5692271799999999  0.9996385300000000   0.7377067900000001  0.1684796100000000  0.9996385300000000   0.2081846800000000  0.0295010500000000  0.8267105200000000   0.8213163800000001  0.7918153200000000  0.8267105200000000   0.3628343800000000  0.4879830400000000  0.8399561400000000   0.5120169600000000  0.8748513500000000  0.8399561400000000   0.1251486500000000  0.6371656200000000  0.8399561400000000   0.9704989500000000  0.1786836200000000  0.8267105200000000   0.3333333300000000  0.6666666700000000  0.9392434200000001   0.3333333300000000  0.6666666700000000  0.3940899100000000   0.0000000000000000  0.0000000000000000  0.2725767500000000   0.0000000000000000  0.0000000000000000  0.7274232500000000   0.6666666700000000  0.3333333300000000  0.6059100900000001   0.6666666700000000  0.3333333300000000  0.0607565800000000   0.8624511699999999  0.5528359400000000  0.2555633600000000   0.6903847700000000  0.1375488300000000  0.2555633600000000   0.4471640600000000  0.3096152300000000  0.2555633600000000   0.8042155000000000  0.7804973900000001  0.0777699800000000   0.9762819000000000  0.1957845000000000  0.0777699800000000   0.2195026100000000  0.0237181000000000  0.0777699800000000   0.5291178400000001  0.8861692700000000  0.5888966900000000   0.3570514400000000  0.4708821600000000  0.5888966900000000   0.1138307300000000  0.6429485600000000  0.5888966900000000   0.4708821600000000  0.1138307300000000  0.4111033100000000   0.6429485600000000  0.5291178400000001  0.4111033100000000   0.8861692700000000  0.3570514400000000  0.4111033100000000   0.1957845000000000  0.2195026100000000  0.9222300200000000   0.0237181000000000  0.8042155000000000  0.9222300200000000   0.7804973900000001  0.9762819000000000  0.9222300200000000   0.1375488300000000  0.4471640600000000  0.7444366400000000   0.3096152300000000  0.8624511699999999  0.7444366400000000   0.5528359400000000  0.6903847700000000  0.7444366400000000vasp-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     1 0.000 0.000 0.000