# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93c85867-5980-44ed-b9fc-510ade744764/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 Ho4(B2O5)3 / C2/c (15) / materials id 17714](https://mdr.nims.go.jp/datasets/b0917327-29fc-4162-bc7f-c7bf12c6907d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>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 B O Ho   1.0    11.6035574500000003    0.0000000000000000   -0.0011299100000000     0.0000000000000000    4.3465750700000001    0.0000000000000000    -2.0989533900000001    0.0000000000000000   18.4947722299999988 B O Ho  24  60  16Direct   0.8313597200000000  0.8106086000000000  0.0253116000000000   0.6686402800000000  0.3106086000000000  0.4746884000000000   0.6686402800000000  0.6893914000000000  0.9746884000000000   0.8313597200000000  0.1893914000000000  0.5253116000000000   0.9315511600000000  0.2687022900000000  0.3054625000000000   0.5684488400000001  0.7687022900000000  0.1945375000000000   0.5684488400000001  0.2312977100000000  0.6945375000000000   0.9315511600000000  0.7312977100000000  0.8054625000000000   0.9046758600000000  0.2956286000000000  0.0870732400000000   0.5953241400000000  0.7956286000000000  0.4129267600000000   0.5953241400000000  0.2043714000000000  0.9129267599999999   0.9046758600000000  0.7043714000000000  0.5870732400000001   0.3313597200000000  0.3106086000000000  0.0253116000000000   0.1686402800000000  0.8106086000000000  0.4746884000000000   0.1686402800000000  0.1893914000000000  0.9746884000000000   0.3313597200000000  0.6893914000000000  0.5253116000000000   0.4315511600000000  0.7687022900000000  0.3054625000000000   0.0684488400000000  0.2687022900000000  0.1945375000000000   0.0684488400000000  0.7312977100000000  0.6945375000000000   0.4315511600000000  0.2312977100000000  0.8054625000000000   0.4046758600000000  0.7956286000000000  0.0870732400000000   0.0953241400000000  0.2956286000000000  0.4129267600000000   0.0953241400000000  0.7043714000000000  0.9129267599999999   0.4046758600000000  0.2043714000000000  0.5870732400000001   0.6786273700000001  0.2394093800000000  0.8604287300000000   0.8213726299999999  0.2605906200000000  0.1395712700000000   0.7097923400000000  0.2029081000000000  0.5504193600000000   0.7902076600000000  0.7029080999999999  0.9495806400000000   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0.8759667500000000  0.5199319600000001   0.6276185500000000  0.3759667500000000  0.9800680400000000   0.6826979200000001  0.3722787400000000  0.7040459999999999   0.8173020799999999  0.8722787400000001  0.7959540000000001   0.8173020799999999  0.1277212600000000  0.2959540000000000   0.6826979200000001  0.6277212599999999  0.2040460000000000   0.5000000000000000  0.6276701600000000  0.2500000000000000   0.5000000000000000  0.3723298400000000  0.7500000000000000   0.9841363700000000  0.1739524300000000  0.3793457700000000   0.8213726299999999  0.7394093800000000  0.6395712700000000   0.1786273700000000  0.7394093800000000  0.8604287300000000   0.3213726300000000  0.7605906200000000  0.1395712700000000   0.2097923400000000  0.7029080999999999  0.5504193600000000   0.2902076600000000  0.2029081000000000  0.9495806400000000   0.2902076600000000  0.7970919000000000  0.4495806400000000   0.2097923400000000  0.2970919000000000  0.0504193600000000   0.0158636300000000  0.8260475700000001  0.6206542300000000   0.4841363700000000  0.3260475700000000  0.8793457700000000   0.1786273700000000  0.2605906200000000  0.3604287300000000   0.0158636300000000  0.1739524300000000  0.1206542300000000   0.4346455900000000  0.9022800900000000  0.8027738000000000   0.0653544100000000  0.4022800900000000  0.6972262000000000   0.0653544100000000  0.5977199100000000  0.1972262000000000   0.4346455900000000  0.0977199100000000  0.3027738000000000   0.4170291200000000  0.8701501300000000  0.5703107300000000   0.0829708800000000  0.3701501300000000  0.9296892700000000   0.0829708800000000  0.6298498699999999  0.4296892700000000   0.4170291200000000  0.1298498700000000  0.0703107300000000   0.1276185500000000  0.1240332500000000  0.4800680400000000   0.3723814500000000  0.6240332500000000  0.0199319600000000   0.3723814500000000  0.3759667500000000  0.5199319600000001   0.1276185500000000  0.8759667500000000  0.9800680400000000   0.1826979200000000  0.8722787400000001  0.7040459999999999   0.3173020800000000  0.3722787400000000  0.7959540000000001   0.3173020800000000  0.6277212599999999  0.2959540000000000   0.1826979200000000  0.1277212600000000  0.2040460000000000   0.0000000000000000  0.1276701600000000  0.2500000000000000   0.0000000000000000  0.8723298400000000  0.7500000000000000   0.4841363700000000  0.6739524299999999  0.3793457700000000   0.3213726300000000  0.2394093800000000  0.6395712700000000   0.6356044300000000  0.2973369100000000  0.1001189300000000   0.8643955700000000  0.7973369100000001  0.3998810700000000   0.8643955700000000  0.2026630900000000  0.8998810699999999   0.6356044300000000  0.7026630899999999  0.6001189300000001   0.8633963800000000  0.7859640500000000  0.1960522000000000   0.6366036200000000  0.2859640500000000  0.3039478000000000   0.6366036200000000  0.7140359500000000  0.8039478000000000   0.8633963800000000  0.2140359500000000  0.6960522000000000   0.1356044300000000  0.7973369100000001  0.1001189300000000   0.3643955700000000  0.2973369100000000  0.3998810700000000   0.3643955700000000  0.7026630899999999  0.8998810699999999   0.1356044300000000  0.2026630900000000  0.6001189300000001   0.3633963800000000  0.2859640500000000  0.1960522000000000   0.1366036200000000  0.7859640500000000  0.3039478000000000   0.1366036200000000  0.2140359500000000  0.8039478000000000   0.3633963800000000  0.7140359500000000  0.6960522000000000vasp-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     5     1 0.000 0.000 0.000