# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/621238d2-307d-489b-a6a0-6ecb711afcb2/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 Ho3TaO7 / C222_1 (20) / materials id 31416](https://mdr.nims.go.jp/datasets/e954e93a-702c-4657-992b-05c13bc221e9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_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 Ho Ta O   1.0     7.4488066799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3860792400000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3559415699999997 Ho Ta O  12   4  28Direct   0.4648666100000000  0.0000000000000000  0.0000000000000000   0.5351333899999999  0.0000000000000000  0.5000000000000000   0.2682123900000000  0.7316340400000000  0.7598295300000000   0.7317876100000000  0.2683659600000000  0.2598295300000000   0.2682123900000000  0.2683659600000000  0.2401704700000000   0.7317876100000000  0.7316340400000000  0.7401704700000000   0.9648666100000000  0.5000000000000000  0.0000000000000000   0.0351333900000000  0.5000000000000000  0.5000000000000000   0.7682123900000000  0.2316340400000000  0.7598295300000000   0.2317876100000000  0.7683659600000000  0.2598295300000000   0.7682123900000000  0.7683659600000000  0.2401704700000000   0.2317876100000000  0.2316340400000000  0.7401704700000000   0.9987019600000000  0.0000000000000000  0.0000000000000000   0.0012980400000000  0.0000000000000000  0.5000000000000000   0.4987019600000000  0.5000000000000000  0.0000000000000000   0.5012980400000000  0.5000000000000000  0.5000000000000000   0.8198100400000000  0.1294424700000000  0.0463144000000000   0.1801899600000000  0.8705575300000000  0.5463144000000000   0.8198100400000000  0.8705575300000000  0.9536856000000000   0.1801899600000000  0.1294424700000000  0.4536856000000000   0.2077725700000000  0.1232733600000000  0.0237810100000000   0.7922274300000001  0.8767266400000000  0.5237810100000000   0.2077725700000000  0.8767266400000000  0.9762189900000000   0.7922274300000001  0.1232733600000000  0.4762189900000000   0.5000000000000000  0.1291358400000000  0.7500000000000000   0.5000000000000000  0.8708641600000000  0.2500000000000000   0.5000000000000000  0.1389751000000000  0.2500000000000000   0.5000000000000000  0.8610249000000000  0.7500000000000000   0.5000000000000000  0.5716877800000000  0.7500000000000000   0.5000000000000000  0.4283122200000000  0.2500000000000000   0.3198100400000000  0.6294424700000000  0.0463144000000000   0.6801899600000000  0.3705575300000000  0.5463144000000000   0.3198100400000000  0.3705575300000000  0.9536856000000000   0.6801899600000000  0.6294424700000000  0.4536856000000000   0.7077725699999999  0.6232733600000000  0.0237810100000000   0.2922274300000000  0.3767266400000000  0.5237810100000000   0.7077725699999999  0.3767266400000000  0.9762189900000000   0.2922274300000000  0.6232733600000000  0.4762189900000000   0.0000000000000000  0.6291358400000000  0.7500000000000000   0.0000000000000000  0.3708641600000000  0.2500000000000000   0.0000000000000000  0.6389751000000000  0.2500000000000000   0.0000000000000000  0.3610249000000000  0.7500000000000000   0.0000000000000000  0.0716877800000000  0.7500000000000000   0.0000000000000000  0.9283122200000000  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     3     2     3 0.000 0.000 0.000