# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/03d817d3-5a14-4d3e-8663-b2e04202f2f0/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 Lu4(B2O5)3 / C2/c (15) / materials id 771772](https://mdr.nims.go.jp/datasets/66d3e4e0-0446-4eac-9cdb-519441aeb44e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </c></rc>    <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>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 Lu B O   1.0    11.4553543799999993    0.0000000000000000    0.0032126000000000     0.0000000000000000    4.3150182600000004    0.0000000000000000    -1.9990777900000001    0.0000000000000000   18.2044451199999990 Lu B O  16  24  60Direct   0.3640155000000000  0.7124081200000000  0.1964269600000000   0.3618906200000000  0.7009098300000001  0.3984139700000000   0.3640155000000000  0.2875918800000000  0.6964269599999999   0.3618906200000000  0.2990901700000000  0.8984139700000000   0.1381093800000000  0.2009098300000000  0.1015860300000000   0.1359845000000000  0.2124081200000000  0.3035730400000000   0.1381093800000000  0.7990901699999999  0.6015860300000000   0.1359845000000000  0.7875918800000000  0.8035730400000000   0.8640155000000000  0.2124081200000000  0.1964269600000000   0.8618906200000001  0.2009098300000000  0.3984139700000000   0.8640155000000000  0.7875918800000000  0.6964269599999999   0.8618906200000001  0.7990901699999999  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0.1975443900000000   0.1777827400000000  0.2545411200000000  0.8601910900000000   0.0812983000000000  0.3667882500000000  0.4287257100000000   0.0188933400000000  0.8284227300000000  0.1196411600000000   0.5000000000000000  0.3770877800000000  0.2500000000000000   0.1263431800000000  0.1272182900000000  0.9823535200000000   0.0674828700000000  0.5982064300000001  0.6975443900000000   0.0812983000000000  0.6332117500000001  0.9287257100000000   0.0188933400000000  0.1715772700000000  0.6196411600000000   0.5000000000000000  0.6229122200000000  0.7500000000000000   0.9811066600000000  0.8284227300000000  0.3803588400000000   0.9187017000000000  0.3667882500000000  0.0712742900000000   0.9325171300000000  0.4017935700000000  0.3024556100000000   0.8736568200000000  0.8727817099999999  0.0176464800000000   0.9811066600000000  0.1715772700000000  0.8803588400000000   0.9187017000000000  0.6332117500000001  0.5712742900000001   0.8222172599999999  0.7454588799999999  0.1398089100000000   0.9325171300000000  0.5982064300000001  0.8024556100000000   0.8736568200000000  0.1272182900000000  0.5176464800000000   0.8140157100000001  0.8756483500000000  0.2952408000000000   0.7900759600000000  0.6984568099999999  0.4486824600000000   0.7099240400000000  0.1984568100000000  0.0513175400000000   0.8222172599999999  0.2545411200000000  0.6398089100000000   0.8140157100000001  0.1243516500000000  0.7952408000000000   0.6859842899999999  0.3756483500000000  0.2047592000000000   0.6777827400000001  0.2454588800000000  0.3601910900000000   0.7900759600000000  0.3015431900000000  0.9486824600000000   0.7099240400000000  0.8015431900000000  0.5513175400000000   0.6859842899999999  0.6243516499999999  0.7047592000000000   0.6263431800000000  0.3727817100000000  0.4823535200000000   0.5674828700000000  0.9017935700000000  0.1975443900000000   0.6777827400000001  0.7545411200000001  0.8601910900000000   0.5812983000000000  0.8667882500000000  0.4287257100000000   0.5188933400000000  0.3284227300000000  0.1196411600000000   0.0000000000000000  0.8770877800000000  0.2500000000000000   0.6263431800000000  0.6272182900000001  0.9823535200000000   0.5674828700000000  0.0982064300000000  0.6975443900000000   0.5812983000000000  0.1332117500000000  0.9287257100000000   0.5188933400000000  0.6715772700000000  0.6196411600000000   0.0000000000000000  0.1229122200000000  0.7500000000000000vasp-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