# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c621dfa7-0ae4-4a83-9f5d-22814f6f4834/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 Ba3Ho4O9 / R3 (146) / materials id 14323](https://mdr.nims.go.jp/datasets/2e8c5361-1ea9-4fcf-9f66-12447705616f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   9</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</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 Ba Ho   1.0     6.0415570599999997    0.0000002400000000    0.0000000000000000    -3.0207787399999999    5.2321417800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   25.1830255500000000 O Ba Ho  27   9  12Direct   0.2351522000000000  0.8869800000000000  0.3071293400000000   0.1130200000000000  0.3481722100000000  0.3071293400000000   0.6518277900000000  0.7648478000000000  0.3071293400000000   0.2128102100000000  0.8915579300000001  0.1948537800000000   0.1084420700000000  0.3212522700000000  0.1948537800000000   0.6787477300000000  0.7871897900000000  0.1948537800000000   0.8918497100000000  0.6653545000000001  0.0852243200000000   0.7735047800000000  0.1081502900000000  0.0852243200000000   0.3346455000000000  0.2264952200000000  0.0852243200000000   0.9018188600000000  0.2203133300000000  0.6404626700000000   0.7796866700000000  0.6815055400000001  0.6404626700000000   0.3184944600000000  0.0981811400000000  0.6404626700000000   0.8794768800000000  0.2248912600000000  0.5281871200000000   0.7751087400000000  0.6545856000000000  0.5281871200000000   0.3454144000000000  0.1205231200000000  0.5281871200000000   0.5585163799999999  0.9986878300000001  0.4185576500000000   0.4401714400000000  0.4414836200000000  0.4185576500000000   0.0013121700000000  0.5598285599999999  0.4185576500000000   0.5684855300000000  0.5536466700000000  0.9737960100000000   0.4463533300000000  0.0148388700000000  0.9737960100000000   0.9851611300000001  0.4315144700000000  0.9737960100000000   0.5461435400000000  0.5582246000000000  0.8615204500000000   0.4417754000000000  0.9879189400000000  0.8615204500000000   0.0120810600000000  0.4538564600000000  0.8615204500000000   0.2251830500000000  0.3320211700000000  0.7518909800000000   0.1068381100000000  0.7748169499999999  0.7518909800000000   0.6679788300000000  0.8931618900000000  0.7518909800000000   0.0000000000000000  0.0000000000000000  0.0012650400000000   0.6666666700000000  0.3333333300000000  0.1695565000000000   0.3333333300000000  0.6666666700000000  0.0898858100000000   0.6666666700000000  0.3333333300000000  0.3345983700000000   0.3333333300000000  0.6666666700000000  0.5028898300000000   0.0000000000000000  0.0000000000000000  0.4232191400000000   0.3333333300000000  0.6666666700000000  0.6679317000000000   0.0000000000000000  0.0000000000000000  0.8362231700000000   0.6666666700000000  0.3333333300000000  0.7565524800000000   0.3333333300000000  0.6666666700000000  0.2421215100000000   0.0000000000000000  0.0000000000000000  0.1364453700000000   0.0000000000000000  0.0000000000000000  0.2617113100000000   0.6666666700000000  0.3333333300000000  0.0334921400000000   0.0000000000000000  0.0000000000000000  0.5754548500000001   0.6666666700000000  0.3333333300000000  0.4697787000000000   0.6666666700000000  0.3333333300000000  0.5950446400000000   0.3333333300000000  0.6666666700000000  0.3668254700000000   0.6666666700000000  0.3333333300000000  0.9087881799999999   0.3333333300000000  0.6666666700000000  0.8031120300000000   0.3333333300000000  0.6666666700000000  0.9283779800000000   0.0000000000000000  0.0000000000000000  0.7001588100000000vasp-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     4     4     1 0.000 0.000 0.000