# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/848f9248-1069-4d02-920b-96c63c4a889d/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 In2(TeO3)3 / Pnma (62) / materials id 28091](https://mdr.nims.go.jp/datasets/861117fa-b84a-4669-bdf6-53ad9e7b7e66)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</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 In Te O   1.0     8.0376085199999991    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.2882160200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.4574768000000002 In Te O   8  12  36Direct   0.6873862700000000  0.5628743500000000  0.7086212599999999   0.1873862700000000  0.9371256500000000  0.7913787400000000   0.8126137300000000  0.4371256500000000  0.2086212600000000   0.3126137300000000  0.4371256500000000  0.2913787400000000   0.6873862700000000  0.9371256500000000  0.7086212599999999   0.3126137300000000  0.0628743500000000  0.2913787400000000   0.8126137300000000  0.0628743500000000  0.2086212600000000   0.1873862700000000  0.5628743500000000  0.7913787400000000   0.1538780900000000  0.7500000000000000  0.7278168600000000   0.1330062900000000  0.3670559800000000  0.8105393599999999   0.8669937100000000  0.6329440200000001  0.1894606400000000   0.3461219100000000  0.2500000000000000  0.2278168600000000   0.6330062900000000  0.3670559800000000  0.6894606400000001   0.6330062900000000  0.1329440200000000  0.6894606400000001   0.3669937100000000  0.8670559799999999  0.3105393600000000   0.8669937100000000  0.8670559799999999  0.1894606400000000   0.3669937100000000  0.6329440200000001  0.3105393600000000   0.1330062900000000  0.1329440200000000  0.8105393599999999   0.8461219100000000  0.2500000000000000  0.2721831400000000   0.6538780900000001  0.7500000000000000  0.7721831400000000   0.1497826100000000  0.6283922600000000  0.4608275000000000   0.8229827400000000  0.5421182500000000  0.3756757000000000   0.6497826099999999  0.8716077400000000  0.0391725000000000   0.6497826099999999  0.6283922600000000  0.0391725000000000   0.8229827400000000  0.9578817500000000  0.3756757000000000   0.7876338899999999  0.1734041700000000  0.0442708800000000   0.8643260100000000  0.7500000000000000  0.9456275600000000   0.1497826100000000  0.8716077400000000  0.4608275000000000   0.8502173900000000  0.1283922600000000  0.5391725000000001   0.3502173900000000  0.1283922600000000  0.9608274999999999   0.4335407500000000  0.9276277100000000  0.5914207800000000   0.5664592500000001  0.0723722900000000  0.4085792200000000   0.2876338900000000  0.1734041700000000  0.4557291200000000   0.4335407500000000  0.5723722900000000  0.5914207800000000   0.1356739900000000  0.2500000000000000  0.0543724400000000   0.8502173900000000  0.3716077400000000  0.5391725000000001   0.0664592500000000  0.0723722900000000  0.0914207800000000   0.1770172600000000  0.4578817500000000  0.6243243000000001   0.6356739900000000  0.2500000000000000  0.4456275600000000   0.1770172600000000  0.0421182500000000  0.6243243000000001   0.3229827400000000  0.5421182500000000  0.1243243000000000   0.0664592500000000  0.4276277100000000  0.0914207800000000   0.6770172600000000  0.4578817500000000  0.8756756999999999   0.2876338900000000  0.3265958300000000  0.4557291200000000   0.5664592500000001  0.4276277100000000  0.4085792200000000   0.7123661100000001  0.8265958300000000  0.5442708800000000   0.3502173900000000  0.3716077400000000  0.9608274999999999   0.7876338899999999  0.3265958300000000  0.0442708800000000   0.2123661100000000  0.8265958300000000  0.9557291200000000   0.3643260100000000  0.7500000000000000  0.5543724400000001   0.3229827400000000  0.9578817500000000  0.1243243000000000   0.2123661100000000  0.6734041700000000  0.9557291200000000   0.9335407500000000  0.5723722900000000  0.9085792200000000   0.6770172600000000  0.0421182500000000  0.8756756999999999   0.9335407500000000  0.9276277100000000  0.9085792200000000   0.7123661100000001  0.6734041700000000  0.5442708800000000vasp-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     1     4 0.000 0.000 0.000