# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f74cf108-4f8e-4a58-b8c1-33630e977a59/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 Tl2Te2O5 / P2_1/c (14) / materials id 29690](https://mdr.nims.go.jp/datasets/c300db38-a72b-48ca-9785-a9e8a5da04c3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  32</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 Te Tl   1.0     7.1624267899999996    0.0000000000000000   -0.0294938800000000     0.0000000000000000   11.8626996800000004    0.0000000000000000    -3.4543046099999999    0.0000000000000000    7.6531541799999996 O Te Tl  20   8   8Direct   0.1261157400000000  0.3473185100000000  0.0192398400000000   0.8738842600000000  0.8473185100000000  0.4807601600000000   0.8738842600000000  0.6526814900000000  0.9807601600000000   0.1261157400000000  0.1526814900000000  0.5192398400000000   0.2770052800000000  0.3766065400000000  0.7563158600000000   0.7229947200000000  0.8766065400000000  0.7436841400000000   0.7229947200000000  0.6233934600000000  0.2436841400000000   0.2770052800000000  0.1233934600000000  0.2563158600000000   0.0505833100000000  0.5974466500000000  0.5706377700000000   0.9494166900000000  0.0974466500000000  0.9293622300000000   0.9494166900000000  0.4025533500000000  0.4293622300000000   0.0505833100000000  0.9025533500000000  0.0706377700000000   0.7121958800000000  0.6726118200000000  0.5960913800000001   0.2878041200000000  0.1726118200000000  0.9039086199999999   0.2878041200000000  0.3273881800000000  0.4039086200000000   0.7121958800000000  0.8273881800000000  0.0960913800000000   0.8828780100000000  0.0479631200000000  0.2328284800000000   0.1171219900000000  0.5479631200000000  0.2671715200000000   0.1171219900000000  0.9520368800000000  0.7671715200000000   0.8828780100000000  0.4520368800000000  0.7328284800000000   0.0623384500000000  0.2962691300000000  0.7880449600000000   0.9376615500000000  0.7962691300000000  0.7119550400000000   0.9376615500000000  0.7037308700000000  0.2119550400000000   0.0623384500000000  0.2037308700000000  0.2880449600000000   0.7830753800000000  0.5282706600000000  0.5034392999999999   0.2169246200000000  0.0282706600000000  0.9965607000000000   0.2169246200000000  0.4717293400000000  0.4965607000000000   0.7830753800000000  0.9717293400000000  0.0034393000000000   0.7829960499999999  0.4408894300000000  0.0166914300000000   0.2170039500000000  0.9408894300000000  0.4833085700000000   0.2170039500000000  0.5591105700000000  0.9833085700000000   0.7829960499999999  0.0591105700000000  0.5166914300000001   0.4897191900000000  0.2889303300000000  0.2147866500000000   0.5102808100000000  0.7889303300000000  0.2852133500000000   0.5102808100000000  0.7110696700000000  0.7852133500000000   0.4897191900000000  0.2110696700000000  0.7147866500000000vasp-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     2     2 0.000 0.000 0.000