# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f631b475-1351-4f45-acb9-51a7abbaff16/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 HoScO3 / Pnma (62) / materials id 31121](https://mdr.nims.go.jp/datasets/b730f624-7321-40b9-b095-6425de48e59a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>  48</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ho Sc O   1.0     5.6738536100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8637647399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3687602200000004 Ho Sc O   4   4  12Direct   0.4355782200000000  0.2500000000000000  0.0216329500000000   0.0644217800000000  0.7500000000000000  0.5216329500000000   0.9355782200000000  0.2500000000000000  0.4783670500000000   0.5644217800000000  0.7500000000000000  0.9783670500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0588396100000000  0.2500000000000000  0.8663338500000000   0.4411603900000000  0.7500000000000000  0.3663338500000000   0.5588396099999999  0.2500000000000000  0.6336661500000000   0.9411603900000000  0.7500000000000000  0.1336661500000000   0.8064897100000000  0.9299840000000000  0.6904226900000000   0.6935102900000000  0.0700160000000000  0.1904226900000000   0.3064897100000000  0.5700160000000001  0.8095773100000000   0.1935102900000000  0.4299840000000000  0.3095773100000000   0.1935102900000000  0.0700160000000000  0.3095773100000000   0.3064897100000000  0.9299840000000000  0.8095773100000000   0.6935102900000000  0.4299840000000000  0.1904226900000000   0.8064897100000000  0.5700160000000001  0.6904226900000000vasp-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     4 0.000 0.000 0.000