# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5adb7d38-92c4-4253-a57f-09e9092073dd/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 Ho2SiO5 / P2_1/c (14) / materials id 17065](https://mdr.nims.go.jp/datasets/5bbd2b5d-662d-42cb-93bf-f30b0acc95e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </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 O Si Ho   1.0     8.9908467999999999    0.0000000000000000   -0.0237705600000000     0.0000000000000000    6.7836212199999997    0.0000000000000000    -1.7580702500000001    0.0000000000000000    6.3967910200000002 O Si Ho  20   4   8Direct   0.1136899100000000  0.1180960700000000  0.4383061700000000   0.8863100900000001  0.6180960700000000  0.0616938300000000   0.8863100900000001  0.8819039300000000  0.5616938300000001   0.1136899100000000  0.3819039300000000  0.9383061700000001   0.3949035300000000  0.7119206400000000  0.0159678800000000   0.6050964700000000  0.2119206400000000  0.4840321200000000   0.6050964700000000  0.2880793600000000  0.9840321200000000   0.3949035300000000  0.7880793600000000  0.5159678800000000   0.1125833900000000  0.8639466700000000  0.9896468200000000   0.8874166100000001  0.3639466700000000  0.5103531800000001   0.8874166100000001  0.1360533300000000  0.0103531800000000   0.1125833900000000  0.6360533300000000  0.4896468200000000   0.2908505700000000  0.4271740500000000  0.3345104900000000   0.7091494300000001  0.9271740500000000  0.1654895100000000   0.7091494300000001  0.5728259499999999  0.6654895100000000   0.2908505700000000  0.0728259500000000  0.8345104900000000   0.3758121000000000  0.4472288000000000  0.7234121000000000   0.6241879000000000  0.9472288000000000  0.7765879000000000   0.6241879000000000  0.5527712000000000  0.2765879000000000   0.3758121000000000  0.0527712000000000  0.2234121000000000   0.2991675100000000  0.9097484100000000  0.0247282700000000   0.7008324900000000  0.4097484100000000  0.4752717300000000   0.7008324900000000  0.0902515900000000  0.9752717300000000   0.2991675100000000  0.5902515900000000  0.5247282700000000   0.9709406400000000  0.8751369800000000  0.2680605800000000   0.0290593600000000  0.3751369800000000  0.2319394200000000   0.0290593600000000  0.1248630200000000  0.7319394200000000   0.9709406400000000  0.6248630200000000  0.7680605800000000   0.3727717600000000  0.3607875600000000  0.0538105900000000   0.6272282400000000  0.8607875600000000  0.4461894100000000   0.6272282400000000  0.6392124400000000  0.9461894100000000   0.3727717600000000  0.1392124400000000  0.5538105900000000vasp-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     2     3     3 0.000 0.000 0.000