# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ced3505-c97e-4319-b7e1-185e4ab901ce/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 Rb3HoO3 / C2/m (12) / materials id 754161](https://mdr.nims.go.jp/datasets/0d3b6f57-e495-4f4f-8af8-fa0436a95f67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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>    <rc><c>  48</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 Rb Ho O   1.0     7.6315745699999997    0.0000000000000000   -0.0021555500000000     0.0000000000000000   12.2564827600000008    0.0000000000000000    -1.1487224800000000    0.0000000000000000    7.0952907500000002 Rb Ho O  12   4  12Direct   0.3609318700000000  0.0000000000000000  0.1390814400000000   0.5000000000000000  0.2949065600000000  0.0000000000000000   0.5000000000000000  0.7050934400000000  0.0000000000000000   0.5000000000000000  0.7581711799999999  0.5000000000000000   0.5000000000000000  0.2418288200000000  0.5000000000000000   0.6390681300000001  0.0000000000000000  0.8609185600000000   0.8609318699999999  0.5000000000000000  0.1390814400000000   0.0000000000000000  0.7949065600000000  0.0000000000000000   0.0000000000000000  0.2050934400000000  0.0000000000000000   0.0000000000000000  0.2581711800000000  0.5000000000000000   0.0000000000000000  0.7418288200000001  0.5000000000000000   0.1390681300000000  0.5000000000000000  0.8609185600000000   0.1788444500000000  0.0000000000000000  0.6479882500000000   0.8211555500000001  0.0000000000000000  0.3520117500000000   0.6788444499999999  0.5000000000000000  0.6479882500000000   0.3211555500000000  0.5000000000000000  0.3520117500000000   0.1008557200000000  0.0000000000000000  0.3440862900000000   0.3082631500000000  0.8604279699999999  0.7682604100000000   0.3082631500000000  0.1395720300000000  0.7682604100000000   0.6917368500000001  0.8604279699999999  0.2317395900000000   0.6917368500000001  0.1395720300000000  0.2317395900000000   0.8991442800000000  0.0000000000000000  0.6559137100000000   0.6008557200000000  0.5000000000000000  0.3440862900000000   0.8082631500000000  0.3604279700000000  0.7682604100000000   0.8082631500000000  0.6395720300000001  0.7682604100000000   0.1917368500000000  0.3604279700000000  0.2317395900000000   0.1917368500000000  0.6395720300000001  0.2317395900000000   0.3991442800000000  0.5000000000000000  0.6559137100000000vasp-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     2     3 0.000 0.000 0.000