# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2712917-4801-416d-bea0-ececde8cf98e/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 Ho2Ti2O7 / P2_1 (4) / materials id 768695](https://mdr.nims.go.jp/datasets/fab183d5-fe65-4bac-b03f-fa8eb6c0e208)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  56</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     7.4232037599999998    0.0000000000000000   -0.0032868100000000     0.0000000000000000    5.2597573899999999    0.0000000000000000    -1.8855205900000001    0.0000000000000000   12.8662775099999998 Ho Ti O   8   8  28Direct   0.2347640900000000  0.2276150000000000  0.9254636100000000   0.1412688800000000  0.6397826600000001  0.5621681100000000   0.2855071300000000  0.7542433900000001  0.1339342400000000   0.3545289700000000  0.2195812200000000  0.3858732600000000   0.6454710299999999  0.7195812200000000  0.6141267400000000   0.7144928699999999  0.2542433900000000  0.8660657600000000   0.8587311200000000  0.1397826600000000  0.4378318900000000   0.7652359100000000  0.7276150000000000  0.0745363900000000   0.0707168300000000  0.7166303600000000  0.3207379400000000   0.0300443800000000  0.2324820400000000  0.1219569200000000   0.4106458400000000  0.2060698700000000  0.6718464500000000   0.4691373700000000  0.7331130200000000  0.8736410900000000   0.5308626300000000  0.2331130200000000  0.1263589100000000   0.5893541600000001  0.7060698700000000  0.3281535500000000   0.9699556200000000  0.7324820400000001  0.8780430800000000   0.9292831700000000  0.2166303600000000  0.6792620600000000   0.0082733800000000  0.5691632000000000  0.1781765200000000   0.0738559500000000  0.4346283500000000  0.4082247700000000   0.1723967400000000  0.3300159600000000  0.6846619199999999   0.2211961900000000  0.6473577300000000  0.8832488700000000   0.1406725300000000  0.9341183500000000  0.4321908700000000   0.0603781100000000  0.9576784500000000  0.0244991500000000   0.1309667100000000  0.0457850700000000  0.2336616600000000   0.3650846300000000  0.9000423900000000  0.6172608900000001   0.4218485200000000  0.0709918100000000  0.8228282300000000   0.3263979200000000  0.6173912600000000  0.3045462200000000   0.2726519000000000  0.3487179000000000  0.0908838400000000   0.4131974100000000  0.4114987500000000  0.5515794400000000   0.5468100600000000  0.4605478000000000  0.9736320000000001   0.5155884200000000  0.5442024200000000  0.7632230400000000   0.4844115800000000  0.0442024200000000  0.2367769600000000   0.4531899400000000  0.9605478000000000  0.0263680000000000   0.5868025900000000  0.9114987500000000  0.4484205600000000   0.7273480999999999  0.8487179000000000  0.9091161600000000   0.6736020800000000  0.1173912600000000  0.6954537800000000   0.5781514800000001  0.5709918100000000  0.1771717700000000   0.6349153700000000  0.4000423900000000  0.3827391100000000   0.8690332900000000  0.5457850700000000  0.7663383400000000   0.9396218900000000  0.4576784500000000  0.9755008500000000   0.8593274700000000  0.4341183500000000  0.5678091300000000   0.7788038100000000  0.1473577300000000  0.1167511300000000   0.8276032600000001  0.8300159600000000  0.3153380800000000   0.9261440500000000  0.9346283500000000  0.5917752300000000   0.9917266200000000  0.0691632000000000  0.8218234799999999vasp-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     4     2 0.000 0.000 0.000