# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5d55b7e-27ef-4caa-8d0a-29ed4f96a427/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 ErTa7O19 / P-6c2 (188) / materials id 773103](https://mdr.nims.go.jp/datasets/22db98f0-48c5-436a-a33c-444599b186c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  14</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  38</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     6.1937490500000001    0.0000000000000000    0.0000000000000000    -3.0968745300000000    5.3639440199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.8931993100000000 Er Ta O   2  14  38Direct   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.5000000000000000   0.6657585800000000  0.9704110600000000  0.8445562500000000   0.6657585800000000  0.9704110600000000  0.6554437500000000   0.6657585800000000  0.6953475300000000  0.1554437500000000   0.6657585800000000  0.6953475300000000  0.3445562500000000   0.0295889400000000  0.3342414200000000  0.3445562500000000   0.0295889400000000  0.3342414200000000  0.1554437500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3046524700000000  0.3342414200000000  0.8445562500000000   0.3046524700000000  0.3342414200000000  0.6554437500000000   0.0295889400000000  0.6953475300000000  0.8445562500000000   0.0295889400000000  0.6953475300000000  0.6554437500000000   0.3046524700000000  0.9704110600000000  0.1554437500000000   0.3046524700000000  0.9704110600000000  0.3445562500000000   0.9144310400000000  0.5816221699999999  0.1529987200000000   0.9144310400000000  0.5816221699999999  0.3470012800000000   0.0909154000000000  0.7110266000000001  0.7500000000000000   0.9144310400000000  0.3328088700000000  0.6529987200000000   0.9144310400000000  0.3328088700000000  0.8470012800000000   0.2889734000000000  0.9090846000000000  0.2500000000000000   0.4183778300000000  0.0855689600000000  0.8470012800000000   0.4183778300000000  0.0855689600000000  0.6529987200000000   0.0909154000000000  0.3798888000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.8704147200000000   0.3333333300000000  0.6666666700000000  0.1295852800000000   0.3333333300000000  0.6666666700000000  0.3704147200000000   0.3333333300000000  0.6666666700000000  0.6295852800000000   0.2889734000000000  0.3798888000000000  0.7500000000000000   0.6671911300000000  0.0855689600000000  0.3470012800000000   0.6671911300000000  0.0855689600000000  0.1529987200000000   0.6201112000000000  0.9090846000000000  0.7500000000000000   0.7084583000000000  0.9453717200000000  0.9445508600000000   0.7084583000000000  0.9453717200000000  0.5554491400000000   0.4183778300000000  0.3328088700000000  0.1529987200000000   0.4183778300000000  0.3328088700000000  0.3470012800000000   0.6201112000000000  0.7110266000000001  0.2500000000000000   0.7084583000000000  0.7630865800000000  0.4445508600000000   0.7084583000000000  0.7630865800000000  0.0554491400000000   0.6671911300000000  0.5816221699999999  0.8470012800000000   0.6671911300000000  0.5816221699999999  0.6529987200000000   0.0546282800000000  0.2915417000000000  0.4445508600000000   0.0546282800000000  0.2915417000000000  0.0554491400000000   0.0000000000000000  0.0000000000000000  0.6668875400000001   0.0000000000000000  0.0000000000000000  0.3331124600000000   0.0000000000000000  0.0000000000000000  0.1668875400000000   0.0000000000000000  0.0000000000000000  0.8331124599999999   0.2369134200000000  0.2915417000000000  0.9445508600000000   0.2369134200000000  0.2915417000000000  0.5554491400000000   0.0546282800000000  0.7630865800000000  0.9445508600000000   0.0546282800000000  0.7630865800000000  0.5554491400000000   0.2369134200000000  0.9453717200000000  0.0554491400000000   0.2369134200000000  0.9453717200000000  0.4445508600000000vasp-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     4     1 0.000 0.000 0.000