# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f5619634-29b6-4fd2-8dec-8a6a55b50ce8/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 Ho2(SO4)3 / Pbcn (60) / materials id 768800](https://mdr.nims.go.jp/datasets/deb7994f-fdac-4b4e-bd03-d92e002ce9d2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  96</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 S O   1.0    12.8160218300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1862440299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2746832900000005 Ho S O   8  12  48Direct   0.1170338600000000  0.2493725800000000  0.9643227900000000   0.1170338600000000  0.7506274200000000  0.4643227900000000   0.3829661400000000  0.2506274200000000  0.4643227900000000   0.3829661400000000  0.7493725800000000  0.9643227900000000   0.6170338600000000  0.2506274200000000  0.0356772100000000   0.6170338600000000  0.7493725800000000  0.5356772100000000   0.8829661400000000  0.2493725800000000  0.5356772100000000   0.8829661400000000  0.7506274200000000  0.0356772100000000   0.0000000000000000  0.0327535300000000  0.2500000000000000   0.0000000000000000  0.9672464700000000  0.7500000000000000   0.1451065400000000  0.3921786800000000  0.6112648199999999   0.1451065400000000  0.6078213200000000  0.1112648200000000   0.3548934600000000  0.1078213200000000  0.1112648200000000   0.3548934600000000  0.8921786800000000  0.6112648199999999   0.5000000000000000  0.4672464700000000  0.7500000000000000   0.5000000000000000  0.5327535299999999  0.2500000000000000   0.6451065400000000  0.1078213200000000  0.3887351800000000   0.6451065400000000  0.8921786800000000  0.8887351800000000   0.8548934600000000  0.3921786800000000  0.8887351800000000   0.8548934600000000  0.6078213200000000  0.3887351800000000   0.0417077200000000  0.6667859500000000  0.0730249200000000   0.0417077200000000  0.3332140500000000  0.5730249199999999   0.0588781000000000  0.8741344700000000  0.6494726399999999   0.0588781000000000  0.1258655300000000  0.1494726400000000   0.0744127600000000  0.0593078600000000  0.8303057000000000   0.0744127600000000  0.9406921400000000  0.3303057000000000   0.1457539000000000  0.4484696800000000  0.0915052400000000   0.1457539000000000  0.5515303200000000  0.5915052400000000   0.1690588500000000  0.3585866800000000  0.7634533800000000   0.1690588500000000  0.6414133200000001  0.2634533800000000   0.2245631400000000  0.3257822100000000  0.5165446700000000   0.2245631400000000  0.6742177899999999  0.0165446700000000   0.2754368600000000  0.1742177900000000  0.0165446700000000   0.2754368600000000  0.8257822100000000  0.5165446700000000   0.3309411500000000  0.8585866799999999  0.7634533800000000   0.3309411500000000  0.1414133200000000  0.2634533800000000   0.3542461000000000  0.0515303200000000  0.5915052400000000   0.3542461000000000  0.9484696800000000  0.0915052400000000   0.4255872400000000  0.4406921400000000  0.3303057000000000   0.4255872400000000  0.5593078600000000  0.8303057000000000   0.4411219000000000  0.3741344700000000  0.6494726399999999   0.4411219000000000  0.6258655300000000  0.1494726400000000   0.4582922800000000  0.1667859500000000  0.0730249200000000   0.4582922800000000  0.8332140500000000  0.5730249199999999   0.5417077200000000  0.1667859500000000  0.4269750800000000   0.5417077200000000  0.8332140500000000  0.9269750800000001   0.5588781000000000  0.6258655300000000  0.3505273600000000   0.5588781000000000  0.3741344700000000  0.8505273600000001   0.5744127600000000  0.4406921400000000  0.1696943000000000   0.5744127600000000  0.5593078600000000  0.6696943000000000   0.6457539000000000  0.0515303200000000  0.9084947600000000   0.6457539000000000  0.9484696800000000  0.4084947600000000   0.6690588500000000  0.1414133200000000  0.2365466200000000   0.6690588500000000  0.8585866799999999  0.7365466199999999   0.7245631400000000  0.1742177900000000  0.4834553300000000   0.7245631400000000  0.8257822100000000  0.9834553300000000   0.7754368600000000  0.3257822100000000  0.9834553300000000   0.7754368600000000  0.6742177899999999  0.4834553300000000   0.8309411500000000  0.3585866800000000  0.7365466199999999   0.8309411500000000  0.6414133200000001  0.2365466200000000   0.8542461000000000  0.4484696800000000  0.4084947600000000   0.8542461000000000  0.5515303200000000  0.9084947600000000   0.9255872400000000  0.0593078600000000  0.6696943000000000   0.9255872400000000  0.9406921400000000  0.1696943000000000   0.9411219000000000  0.1258655300000000  0.3505273600000000   0.9411219000000000  0.8741344700000000  0.8505273600000001   0.9582922800000000  0.3332140500000000  0.9269750800000001   0.9582922800000000  0.6667859500000000  0.4269750800000000vasp-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     2     2 0.000 0.000 0.000