# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc4c5ac5-f43b-4904-aee2-29e43209b058/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 / Cmcm (63) / materials id 756160](https://mdr.nims.go.jp/datasets/3383e841-b954-4509-8036-0348dc42c484)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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    10.3964843600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1938423000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3739506300000004 Er Ta O  12   4  28Direct   0.7713222300000000  0.2885249600000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7713222300000000  0.7114750400000001  0.7500000000000000   0.2286777700000000  0.2885249600000000  0.2500000000000000   0.2286777700000000  0.7114750400000001  0.7500000000000000   0.2713222300000000  0.7885249599999999  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2713222300000000  0.2114750400000000  0.7500000000000000   0.7286777700000000  0.7885249599999999  0.2500000000000000   0.7286777700000000  0.2114750400000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6323056800000000  0.4781735700000000  0.7500000000000000   0.6323056800000000  0.5218264300000000  0.2500000000000000   0.8694284900000000  0.3047808500000000  0.5378692000000000   0.8694284900000000  0.3047808500000000  0.9621308000000000   0.8694284900000000  0.6952191500000000  0.0378692000000000   0.8694284900000000  0.6952191500000000  0.4621308000000000   0.0000000000000000  0.4127383700000000  0.2500000000000000   0.0000000000000000  0.5872616300000000  0.7500000000000000   0.1305715100000000  0.3047808500000000  0.9621308000000000   0.1305715100000000  0.3047808500000000  0.5378692000000000   0.1305715100000000  0.6952191500000000  0.0378692000000000   0.1305715100000000  0.6952191500000000  0.4621308000000000   0.3676943200000000  0.4781735700000000  0.7500000000000000   0.3676943200000000  0.5218264300000000  0.2500000000000000   0.1323056800000000  0.9781735700000000  0.7500000000000000   0.1323056800000000  0.0218264300000000  0.2500000000000000   0.3694284900000000  0.8047808500000000  0.5378692000000000   0.3694284900000000  0.8047808500000000  0.9621308000000000   0.3694284900000000  0.1952191500000000  0.0378692000000000   0.3694284900000000  0.1952191500000000  0.4621308000000000   0.5000000000000000  0.9127383700000000  0.2500000000000000   0.5000000000000000  0.0872616300000000  0.7500000000000000   0.6305715100000000  0.8047808500000000  0.9621308000000000   0.6305715100000000  0.8047808500000000  0.5378692000000000   0.6305715100000000  0.1952191500000000  0.0378692000000000   0.6305715100000000  0.1952191500000000  0.4621308000000000   0.8676943200000000  0.9781735700000000  0.7500000000000000   0.8676943200000000  0.0218264300000000  0.2500000000000000vasp-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     3     3 0.000 0.000 0.000