# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/384748a5-e019-4eea-a33f-68bce413592d/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 Ho2TiO5 / Pnma (62) / materials id 850864](https://mdr.nims.go.jp/datasets/b2f22e0a-60fd-4ba9-92e9-785bbb415b37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 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>  12</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  60</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 Ti O   1.0     7.2460090499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.6125454200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2337722099999997 Ho Ti O   8   4  20Direct   0.9112388400000000  0.7500000000000000  0.0899613400000000   0.8651346000000000  0.7500000000000000  0.7313633399999999   0.6348654000000000  0.2500000000000000  0.2313633400000000   0.5887611600000000  0.2500000000000000  0.5899613400000000   0.4112388400000000  0.7500000000000000  0.4100386600000000   0.3651346000000000  0.7500000000000000  0.7686366600000000   0.1348654000000000  0.2500000000000000  0.2686366600000000   0.0887611600000000  0.2500000000000000  0.9100386600000000   0.8725586400000001  0.7500000000000000  0.4267197800000000   0.6274413599999999  0.2500000000000000  0.9267197800000000   0.3725586400000000  0.7500000000000000  0.0732802200000000   0.1274413600000000  0.2500000000000000  0.5732802200000000   0.9092280699999999  0.2500000000000000  0.1780797400000000   0.9208211100000000  0.2500000000000000  0.4523298800000000   0.8938623800000000  0.2500000000000000  0.6479347100000000   0.8467409299999999  0.2500000000000000  0.0020857900000000   0.7143515499999999  0.7500000000000000  0.3299974800000000   0.7856484500000001  0.2500000000000000  0.8299974800000001   0.6532590700000001  0.7500000000000000  0.5020857900000000   0.6061376199999999  0.7500000000000000  0.1479347100000000   0.5791788900000000  0.7500000000000000  0.9523298800000000   0.5907719300000001  0.7500000000000000  0.6780797400000000   0.4092280700000000  0.2500000000000000  0.3219202600000000   0.4208211100000000  0.2500000000000000  0.0476701200000000   0.3938623800000000  0.2500000000000000  0.8520652900000000   0.3467409300000000  0.2500000000000000  0.4979142100000000   0.2143515500000000  0.7500000000000000  0.1700025200000000   0.2856484500000000  0.2500000000000000  0.6700025199999999   0.1532590700000000  0.7500000000000000  0.9979142100000000   0.1061376200000000  0.7500000000000000  0.3520652900000000   0.0791788900000000  0.7500000000000000  0.5476701200000000   0.0907719300000000  0.7500000000000000  0.8219202600000000vasp-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     6     1 0.000 0.000 0.000