# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ca345ca2-e278-4376-bb91-922c28760131/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 Ho3GaO6 / Cmc2_1 (36) / materials id 31114](https://mdr.nims.go.jp/datasets/c4669dbc-8efa-4db9-bdc2-c68664fa29a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</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 Ga Ho   1.0     8.7377803899999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9514745300000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3549640199999997 O Ga Ho  24   4  12Direct   0.5000000000000000  0.2835541800000000  0.1665984600000000   0.5000000000000000  0.7164458200000000  0.6665984600000000   0.5000000000000000  0.4628641400000000  0.6526184800000000   0.5000000000000000  0.5371358600000000  0.1526184800000000   0.3398184200000000  0.9833560500000000  0.7021793199999999   0.6601815799999999  0.0166439500000000  0.2021793200000000   0.6601815799999999  0.9833560500000000  0.7021793199999999   0.3398184200000000  0.0166439500000000  0.2021793200000000   0.6594869300000000  0.7640165000000000  0.1875150500000000   0.3405130700000000  0.2359835000000000  0.6875150500000000   0.3405130700000000  0.7640165000000000  0.1875150500000000   0.6594869300000000  0.2359835000000000  0.6875150500000000   0.0000000000000000  0.7835541800000000  0.1665984600000000   0.0000000000000000  0.2164458200000000  0.6665984600000000   0.0000000000000000  0.9628641400000000  0.6526184800000000   0.0000000000000000  0.0371358600000000  0.1526184800000000   0.8398184200000001  0.4833560500000000  0.7021793199999999   0.1601815800000000  0.5166439500000000  0.2021793200000000   0.1601815800000000  0.4833560500000000  0.7021793199999999   0.8398184200000001  0.5166439500000000  0.2021793200000000   0.1594869300000000  0.2640165000000000  0.1875150500000000   0.8405130700000000  0.7359835000000000  0.6875150500000000   0.8405130700000000  0.2640165000000000  0.1875150500000000   0.1594869300000000  0.7359835000000000  0.6875150500000000   0.5000000000000000  0.3070397900000000  0.5058153599999999   0.5000000000000000  0.6929602100000001  0.0058153600000000   0.0000000000000000  0.8070397900000000  0.5058153599999999   0.0000000000000000  0.1929602100000000  0.0058153600000000   0.5000000000000000  0.1020100400000000  0.9269797900000000   0.5000000000000000  0.8979899600000000  0.4269797900000000   0.1928790800000000  0.8950501900000000  0.9761695800000000   0.8071209200000000  0.1049498100000000  0.4761695800000000   0.8071209200000000  0.8950501900000000  0.9761695800000000   0.1928790800000000  0.1049498100000000  0.4761695800000000   0.0000000000000000  0.6020100400000000  0.9269797900000000   0.0000000000000000  0.3979899600000000  0.4269797900000000   0.6928790800000000  0.3950501900000000  0.9761695800000000   0.3071209200000000  0.6049498099999999  0.4761695800000000   0.3071209200000000  0.3950501900000000  0.9761695800000000   0.6928790800000000  0.6049498099999999  0.4761695800000000vasp-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     4 0.000 0.000 0.000