# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/22d49381-93c1-4f14-bc2f-160fe6cbf03f/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 Er3TaO7 / Pnma (62) / materials id 773067](https://mdr.nims.go.jp/datasets/e01e5921-f783-4d44-9d8a-893cc07c193a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </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>    <rc><c>  56</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 Er Ta O   1.0     7.2860802199999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3765506799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4039368300000001 Er Ta O  12   4  28Direct   0.9832454100000000  0.2500000000000000  0.2042980700000000   0.7486225100000000  0.5223502500000000  0.0358753600000000   0.7486225100000000  0.9776497500000000  0.0358753600000000   0.7513774900000000  0.0223502500000000  0.5358753600000000   0.7513774900000000  0.4776497500000000  0.5358753600000000   0.5167545900000000  0.7500000000000000  0.7042980700000000   0.4832454100000000  0.2500000000000000  0.2957019300000000   0.2486225100000000  0.5223502500000000  0.4641246400000000   0.2486225100000000  0.9776497500000000  0.4641246400000000   0.2513774900000000  0.0223502500000000  0.9641246400000000   0.2513774900000000  0.4776497500000000  0.9641246400000000   0.0167545900000000  0.7500000000000000  0.7957019300000000   0.0029467800000000  0.7500000000000000  0.2489893900000000   0.4970532200000000  0.2500000000000000  0.7489893900000000   0.5029467800000000  0.7500000000000000  0.2510106100000000   0.9970532200000000  0.2500000000000000  0.7510106100000000   0.9596013100000000  0.1240571200000000  0.9568026100000000   0.9596013100000000  0.3759428800000000  0.9568026100000000   0.9552489900000000  0.6077295700000001  0.4085616700000000   0.9552489900000000  0.8922704299999999  0.4085616700000000   0.7514819000000000  0.2500000000000000  0.6535644800000000   0.7403373500000000  0.1164468500000000  0.2691718400000000   0.7403373500000000  0.3835531500000000  0.2691718400000000   0.7596626500000000  0.6164468500000000  0.7691718400000001   0.7596626500000000  0.8835531500000000  0.7691718400000001   0.7485181000000001  0.7500000000000000  0.1535644800000000   0.5447510099999999  0.1077295700000000  0.9085616700000000   0.5447510099999999  0.3922704300000000  0.9085616700000000   0.5403986900000000  0.6240571200000000  0.4568026100000000   0.5403986900000000  0.8759428800000000  0.4568026100000000   0.4596013100000000  0.1240571200000000  0.5431973900000000   0.4596013100000000  0.3759428800000000  0.5431973900000000   0.4552489900000000  0.6077295700000001  0.0914383300000000   0.4552489900000000  0.8922704299999999  0.0914383300000000   0.2514819000000000  0.2500000000000000  0.8464355200000000   0.2403373500000000  0.1164468500000000  0.2308281600000000   0.2403373500000000  0.3835531500000000  0.2308281600000000   0.2596626500000000  0.6164468500000000  0.7308281599999999   0.2596626500000000  0.8835531500000000  0.7308281599999999   0.2485181000000000  0.7500000000000000  0.3464355200000000   0.0447510100000000  0.1077295700000000  0.5914383300000000   0.0447510100000000  0.3922704300000000  0.5914383300000000   0.0403986900000000  0.6240571200000000  0.0431973900000000   0.0403986900000000  0.8759428800000000  0.0431973900000000vasp-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     3 0.000 0.000 0.000