# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30ec0ec1-cc66-4085-9fca-980a48f4cfa1/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 ErTa3O9 / Pnma (62) / materials id 773069](https://mdr.nims.go.jp/datasets/7ec5a42a-d613-44b5-820e-9bb4040608da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  72</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     6.3607992800000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5458780299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.3954591500000006 Er Ta O   4  12  36Direct   0.0597419900000000  0.7500000000000000  0.4658452800000000   0.4402580100000000  0.2500000000000000  0.9658452800000000   0.5597419900000000  0.7500000000000000  0.0341547200000000   0.9402580100000000  0.2500000000000000  0.5341547200000001   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.1941341200000000  0.5028094800000000  0.7108608100000000   0.1941341200000000  0.9971905200000000  0.7108608100000000   0.3058658800000000  0.0028094800000000  0.2108608100000000   0.3058658800000000  0.4971905200000000  0.2108608100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6941341200000000  0.5028094800000000  0.7891391900000000   0.6941341200000000  0.9971905200000000  0.7891391900000000   0.8058658800000000  0.0028094800000000  0.2891391900000000   0.8058658800000000  0.4971905200000000  0.2891391900000000   0.0074890100000000  0.5513960700000000  0.8420223600000000   0.0074890100000000  0.9486039300000000  0.8420223600000000   0.0755339300000000  0.2500000000000000  0.9699091800000000   0.1146407700000000  0.5432080699999999  0.3316241400000000   0.1146407700000000  0.9567919300000000  0.3316241400000000   0.1462786600000000  0.7500000000000000  0.6621969300000000   0.1973171900000000  0.2500000000000000  0.6887105600000001   0.2006551400000000  0.0323196900000000  0.5341837000000000   0.2006551400000000  0.4676803100000000  0.5341837000000000   0.2993448600000000  0.5323196900000000  0.0341837000000000   0.2993448600000000  0.9676803100000000  0.0341837000000000   0.3026828100000000  0.7500000000000000  0.1887105600000000   0.3537213400000000  0.2500000000000000  0.1621969300000000   0.3853592300000000  0.0432080700000000  0.8316241400000000   0.3853592300000000  0.4567919300000000  0.8316241400000000   0.4244660700000000  0.7500000000000000  0.4699091800000000   0.4925109900000000  0.0513960700000000  0.3420223600000000   0.4925109900000000  0.4486039300000000  0.3420223600000000   0.5074890100000000  0.5513960700000000  0.6579776399999999   0.5074890100000000  0.9486039300000000  0.6579776399999999   0.5755339300000000  0.2500000000000000  0.5300908200000001   0.6146407700000001  0.5432080699999999  0.1683758600000000   0.6146407700000001  0.9567919300000000  0.1683758600000000   0.6462786600000000  0.7500000000000000  0.8378030700000000   0.6973171899999999  0.2500000000000000  0.8112894400000000   0.7006551400000001  0.0323196900000000  0.9658163000000000   0.7006551400000001  0.4676803100000000  0.9658163000000000   0.7993448599999999  0.5323196900000000  0.4658163000000000   0.7993448599999999  0.9676803100000000  0.4658163000000000   0.8026828100000000  0.7500000000000000  0.3112894400000000   0.8537213400000000  0.2500000000000000  0.3378030700000000   0.8853592299999999  0.0432080700000000  0.6683758600000000   0.8853592299999999  0.4567919300000000  0.6683758600000000   0.9244660700000000  0.7500000000000000  0.0300908200000000   0.9925109900000000  0.0513960700000000  0.1579776400000000   0.9925109900000000  0.4486039300000000  0.1579776400000000vasp-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     3     2 0.000 0.000 0.000