# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a1db3694-db30-41e2-9852-df19ea91b312/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/m (11) / materials id 769285](https://mdr.nims.go.jp/datasets/0ad0d064-cdda-4893-a0f4-63a2fb2398b5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 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/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 Re O   1.0     7.0399746299999997    0.0000000000000000    0.0614119000000000     0.0000000000000000    6.1871508700000000    0.0000000000000000    -2.5710551499999998    0.0000000000000000    6.5539872900000002 Ho Re O   6   2  16Direct   0.6683262599999999  0.7500000000000000  0.8928095900000000   0.4041472000000000  0.2500000000000000  0.5958608800000000   0.8928126700000000  0.2500000000000000  0.6683309399999999   0.1071873300000000  0.7500000000000000  0.3316690600000000   0.5958528000000001  0.7500000000000000  0.4041391200000000   0.3316737400000000  0.2500000000000000  0.1071904100000000   0.1819879100000000  0.7500000000000000  0.8180058500000000   0.8180120900000000  0.2500000000000000  0.1819941500000000   0.5721073600000000  0.2500000000000000  0.9563453300000000   0.1914028800000000  0.0524469100000000  0.8085977100000000   0.1914028800000000  0.4475530900000000  0.8085977100000000   0.9762867200000001  0.2500000000000000  0.0237268200000000   0.3472885400000000  0.7500000000000000  0.6527046200000000   0.6712197300000000  0.0000027900000000  0.6712235100000000   0.6712197300000000  0.4999972100000000  0.6712235100000000   0.0436624700000000  0.2500000000000000  0.4278998600000000   0.9563375300000000  0.7500000000000000  0.5721001400000000   0.3287802700000000  0.9999972100000000  0.3287764900000000   0.3287802700000000  0.5000027899999999  0.3287764900000000   0.6527114600000000  0.2500000000000000  0.3472953800000000   0.0237132800000000  0.7500000000000000  0.9762731800000000   0.8085971199999999  0.9475530900000000  0.1914022900000000   0.8085971199999999  0.5524469100000000  0.1914022900000000   0.4278926400000000  0.7500000000000000  0.0436546700000000vasp-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     3 0.000 0.000 0.000