# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1573fe1c-d0c4-4b2b-ac2c-ffd8409ef732/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 Sr2TmTaO6 / P2_1/c (14) / materials id 16605](https://mdr.nims.go.jp/datasets/3d8af327-1ba7-45c6-8c0f-c2946d49b65a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Sr Tm Ta   1.0     5.7571217700000004    0.0000000000000000    0.0001320000000000     0.0000000000000000    5.8235744900000004    0.0000000000000000    -5.7331435300000004    0.0000000000000000    8.1665128199999995 O Sr Tm Ta  12   4   2   2Direct   0.6843691300000000  0.9784273800000000  0.2626440400000000   0.3156308700000000  0.4784273800000000  0.2373559600000000   0.3156308700000000  0.0215726200000000  0.7373559599999999   0.6843691300000000  0.5215726199999999  0.7626440400000000   0.1564561000000000  0.2750318900000000  0.4569119500000000   0.8435439000000000  0.7750318899999999  0.0430880500000000   0.8435439000000000  0.7249681100000001  0.5430880499999999   0.1564561000000000  0.2249681100000000  0.9569119500000000   0.2342077500000000  0.7017325900000000  0.9599306200000000   0.7657922500000001  0.2017325900000000  0.5400693800000000   0.7657922500000001  0.2982674100000000  0.0400693800000000   0.2342077500000000  0.7982674100000000  0.4599306200000000   0.7578368799999999  0.9650063300000000  0.7496838600000000   0.2421631200000000  0.4650063300000000  0.7503161400000000   0.7578368799999999  0.5349936700000000  0.2496838600000000   0.2421631200000000  0.0349936700000000  0.2503161400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3     2 0.000 0.000 0.000