# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/330defeb-51cd-4b4f-b4b0-7cb285169ac3/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 Ho2Si2O7 / Pnma (62) / materials id 18662](https://mdr.nims.go.jp/datasets/975d7636-f844-4140-9762-6fd82af01c90)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>  16</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    13.5447463399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0715808300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0122782099999998 O Si Ho  28   8   8Direct   0.1023840000000000  0.2500000000000000  0.8444526900000000   0.8976160000000000  0.7500000000000000  0.1555473100000000   0.6023840000000000  0.2500000000000000  0.6555473100000000   0.3976160000000000  0.7500000000000000  0.3444526900000000   0.0484066900000000  0.4218564100000000  0.2930120900000000   0.9515933100000000  0.9218564100000000  0.7069879100000001   0.5484066900000000  0.4218564100000000  0.2069879100000000   0.4515933100000000  0.9218564100000000  0.7930120899999999   0.0484066900000000  0.0781435900000000  0.2930120900000000   0.9515933100000000  0.5781435900000000  0.7069879100000001   0.5484066900000000  0.0781435900000000  0.2069879100000000   0.4515933100000000  0.5781435900000000  0.7930120899999999   0.9199519400000000  0.2500000000000000  0.0639875100000000   0.0800480600000000  0.7500000000000000  0.9360124900000000   0.4199519400000000  0.2500000000000000  0.4360124900000000   0.5800480600000000  0.7500000000000000  0.5639875100000000   0.7342190100000000  0.5829701000000000  0.4925933400000000   0.2657809900000000  0.0829701000000000  0.5074066600000000   0.2342190100000000  0.5829701000000000  0.0074066600000000   0.7657809900000000  0.0829701000000000  0.9925933400000000   0.7342190100000000  0.9170299000000000  0.4925933400000000   0.2657809900000000  0.4170299000000000  0.5074066600000000   0.2342190100000000  0.9170299000000000  0.0074066600000000   0.7657809900000000  0.4170299000000000  0.9925933400000000   0.6555896500000000  0.7500000000000000  0.0634860200000000   0.3444103500000000  0.2500000000000000  0.9365139800000000   0.1555896500000000  0.7500000000000000  0.4365139800000000   0.8444103500000000  0.2500000000000000  0.5634860200000000   0.0423514100000000  0.2500000000000000  0.1252175400000000   0.9576485900000000  0.7500000000000000  0.8747824600000000   0.5423514100000000  0.2500000000000000  0.3747824600000000   0.4576485900000000  0.7500000000000000  0.6252175400000000   0.8170745800000000  0.2500000000000000  0.8775205100000000   0.1829254200000000  0.7500000000000000  0.1224794900000000   0.3170745800000000  0.2500000000000000  0.6224794900000000   0.6829254200000000  0.7500000000000000  0.3775205100000000   0.6249238600000000  0.5114809100000000  0.8375340300000000   0.3750761400000000  0.0114809100000000  0.1624659700000000   0.1249238600000000  0.5114809100000000  0.6624659700000000   0.8750761400000000  0.0114809100000000  0.3375340300000000   0.6249238600000000  0.9885190900000000  0.8375340300000000   0.3750761400000000  0.4885190900000000  0.1624659700000000   0.1249238600000000  0.9885190900000000  0.6624659700000000   0.8750761400000000  0.4885190900000000  0.3375340300000000vasp-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     1     2     4 0.000 0.000 0.000