# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/55f6d99e-9b9a-4be3-97f2-8f3444ea15f8/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 AgTeO3 / P2_1/c (14) / materials id 558637](https://mdr.nims.go.jp/datasets/892087bb-e7ce-417b-8ba5-b9d6f3ed9508)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</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 Ag Te O   1.0     5.9918447300000004    0.0000000000000000    0.0024801700000000     0.0000000000000000   11.4955699500000001    0.0000000000000000    -4.4382599599999999    0.0000000000000000    7.7394075999999998 Ag Te O   8   8  24Direct   0.5624033399999999  0.3277863200000000  0.7129728100000000   0.4004236800000000  0.3565638500000000  0.9635694800000000   0.5624033399999999  0.1722136800000000  0.2129728100000000   0.5995763199999999  0.8565638500000000  0.5364305200000000   0.4375966600000000  0.8277863200000000  0.7870271900000000   0.5995763199999999  0.6434361500000000  0.0364305200000000   0.4004236800000000  0.1434361500000000  0.4635694800000000   0.4375966600000000  0.6722136800000000  0.2870271900000000   0.8996099700000000  0.3736957600000000  0.4987513300000000   0.9223525900000000  0.9293167600000000  0.3138638000000000   0.0776474100000000  0.4293167600000000  0.1861362000000000   0.1003900300000000  0.8736957599999999  0.0012486700000000   0.0776474100000000  0.0706832400000000  0.6861362000000000   0.9223525900000000  0.5706832399999999  0.8138638000000000   0.8996099700000000  0.1263042400000000  0.9987513300000000   0.1003900300000000  0.6263042400000001  0.5012486700000001   0.7711209999999999  0.0312017900000000  0.4724461800000000   0.1664638500000000  0.8590165400000001  0.2425670700000000   0.7755752700000000  0.5409555500000001  0.4498318300000000   0.7755752700000000  0.9590444500000000  0.9498318300000000   0.0207816500000000  0.9032421000000000  0.7624483200000001   0.8335361500000000  0.1409834600000000  0.7574329300000000   0.4300184800000000  0.6863798700000000  0.5737022400000000   0.0207816500000000  0.5967579000000001  0.2624483200000000   0.0990974100000000  0.2671491300000000  0.0711737000000000   0.9792183500000000  0.4032421000000000  0.7375516799999999   0.0990974100000000  0.2328508700000000  0.5711737000000000   0.2288790000000000  0.5312017900000000  0.0275538200000000   0.2288790000000000  0.9687982100000000  0.5275538200000001   0.9009025900000001  0.7328508700000000  0.9288263000000000   0.4300184800000000  0.8136201300000000  0.0737022400000000   0.2244247300000000  0.0409555500000000  0.0501681700000000   0.7711209999999999  0.4687982100000000  0.9724461800000000   0.5699815200000000  0.3136201300000000  0.4262977600000000   0.8335361500000000  0.3590165400000000  0.2574329300000000   0.9792183500000000  0.0967579000000000  0.2375516800000000   0.1664638500000000  0.6409834599999999  0.7425670700000000   0.5699815200000000  0.1863798700000000  0.9262977600000000   0.2244247300000000  0.4590444500000000  0.5501681700000001   0.9009025900000001  0.7671491300000000  0.4288263000000000vasp-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     4     2     2 0.000 0.000 0.000