# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ada35910-2ba8-43d7-ad04-032da03c62aa/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 Ho3ReO8 / P2_1/c (14) / materials id 769345](https://mdr.nims.go.jp/datasets/ea4a9bc7-0627-41f6-a8de-566a5a507662)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     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>   8</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </c></rc>    <rc><c>  64</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 Re O   1.0     7.1026662700000003    0.0000000000000000    0.0114748700000000     0.0000000000000000    5.9639113699999999    0.0000000000000000    -5.1624811800000003    0.0000000000000000   13.2320127599999999 Ho Re O  12   4  32Direct   0.6628650100000000  0.8026473500000000  0.9457136100000000   0.4065197800000000  0.2579025700000000  0.7975285400000001   0.8944416500000000  0.3141600800000000  0.8334852200000000   0.1055583500000000  0.8141600800000000  0.6665147800000000   0.5934802200000000  0.7579025699999999  0.7024714599999999   0.3371349900000000  0.3026473500000000  0.5542863900000000   0.6628650100000000  0.6973526500000000  0.4457136100000000   0.4065197800000000  0.2420974300000000  0.2975285400000000   0.8944416500000000  0.1858399200000000  0.3334852200000000   0.1055583500000000  0.6858399200000000  0.1665147800000000   0.5934802200000000  0.7420974300000001  0.2024714600000000   0.3371349900000000  0.1973526500000000  0.0542863900000000   0.1795056400000000  0.7535045700000000  0.9098270900000001   0.8204943600000000  0.2535045700000000  0.5901729099999999   0.1795056400000000  0.7464954300000000  0.4098270900000000   0.8204943600000000  0.2464954300000000  0.0901729100000000   0.0193923300000000  0.6949989100000000  0.9817006500000000   0.1173412200000000  0.0537394900000000  0.9108726800000000   0.5816364300000000  0.1927976700000000  0.9779347000000000   0.2523913800000000  0.4505183100000000  0.9040056000000000   0.3352689700000000  0.8534964400000000  0.8287756500000000   0.6469566300000000  0.5299033900000000  0.8429173000000000   0.6895809500000001  0.0300403800000000  0.8269385400000000   0.0370138100000000  0.2015318500000000  0.7154072899999999   0.9629861900000000  0.7015318500000001  0.7845927100000000   0.3104190500000000  0.5300403800000000  0.6730614600000000   0.3530433700000000  0.0299033900000000  0.6570827000000000   0.6647310300000000  0.3534964400000000  0.6712243500000000   0.0193923300000000  0.8050010900000000  0.4817006500000000   0.7476086200000001  0.9505183100000000  0.5959943999999999   0.4183635700000000  0.6927976700000000  0.5220653000000000   0.8826587800000000  0.5537394900000000  0.5891273200000000   0.1173412200000000  0.4462605100000000  0.4108726800000000   0.5816364300000000  0.3072023300000000  0.4779347000000000   0.2523913800000000  0.0494816900000000  0.4040056000000000   0.9806076700000000  0.1949989100000000  0.5182993499999999   0.3352689700000000  0.6465035600000000  0.3287756500000000   0.6469566300000000  0.9700966100000000  0.3429173000000000   0.6895809500000001  0.4699596200000000  0.3269385400000000   0.0370138100000000  0.2984681500000000  0.2154072900000000   0.9629861900000000  0.7984681499999999  0.2845927100000000   0.3104190500000000  0.9699596200000000  0.1730614600000000   0.3530433700000000  0.4700966100000000  0.1570827000000000   0.6647310300000000  0.1465035600000000  0.1712243500000000   0.7476086200000001  0.5494816900000000  0.0959944000000000   0.4183635700000000  0.8072023300000000  0.0220653000000000   0.8826587800000000  0.9462605100000000  0.0891273200000000   0.9806076700000000  0.3050010900000000  0.0182993500000000vasp-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     1 0.000 0.000 0.000