# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/162eb9ec-35e3-4e3a-b949-6f15df80aab4/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 HoInO3 / P6_3cm (185) / materials id 768267](https://mdr.nims.go.jp/datasets/33cc2f70-8c71-4f1a-a8c8-d47201024ca6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 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>  24</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </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/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 In O   1.0     6.2480312299999996    0.0000000000000000    0.0000000000000000    -3.1240156099999998    5.4109537599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1934048100000005 Ho In O   6   6  18Direct   0.3333333300000000  0.6666666700000000  0.7703460900000000   0.0000000000000000  0.0000000000000000  0.7337127100000000   0.0000000000000000  0.0000000000000000  0.2337127100000000   0.3333333300000000  0.6666666700000000  0.2703460900000000   0.6666666700000000  0.3333333300000000  0.2703460900000000   0.6666666700000000  0.3333333300000000  0.7703460900000000   0.0000000000000000  0.3334596000000000  0.5042041300000000   0.0000000000000000  0.6665403999999999  0.0042041300000000   0.3334596000000000  0.0000000000000000  0.5042041300000000   0.6665403999999999  0.0000000000000000  0.0042041300000000   0.3334596000000000  0.3334596000000000  0.0042041300000000   0.6665403999999999  0.6665403999999999  0.5042041300000000   0.0000000000000000  0.3042737200000000  0.3315675400000000   0.0000000000000000  0.3644105200000000  0.6746344399999999   0.0000000000000000  0.6355894799999999  0.1746344400000000   0.0000000000000000  0.6957262799999999  0.8315675400000000   0.3333333300000000  0.6666666700000000  0.9718852900000000   0.0000000000000000  0.0000000000000000  0.5392361100000000   0.0000000000000000  0.0000000000000000  0.0392361100000000   0.3333333300000000  0.6666666700000000  0.4718852900000000   0.3042737200000000  0.0000000000000000  0.3315675400000000   0.3644105200000000  0.0000000000000000  0.6746344399999999   0.3042737200000000  0.3042737200000000  0.8315675400000000   0.6355894799999999  0.0000000000000000  0.1746344400000000   0.6957262799999999  0.0000000000000000  0.8315675400000000   0.3644105200000000  0.3644105200000000  0.1746344400000000   0.6666666700000000  0.3333333300000000  0.4718852900000000   0.6666666700000000  0.3333333300000000  0.9718852900000000   0.6355894799999999  0.6355894799999999  0.6746344399999999   0.6957262799999999  0.6957262799999999  0.3315675400000000vasp-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     2 0.000 0.000 0.000