# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8ed1c2be-ff3e-4335-80a3-c57b71135de7/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 Ba3La2(BO3)4 / Pnma (62) / materials id 6446](https://mdr.nims.go.jp/datasets/4e911a50-5967-477e-ace1-36e266782674)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 Ba La   1.0     7.7479430799999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7143118299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9845821800000003 B O Ba La  16  48  12   8Direct   0.8196590800000000  0.5356540000000001  0.9533386000000000   0.4808969600000000  0.7500000000000000  0.8904635000000000   0.9808969600000000  0.7500000000000000  0.6095364999999999   0.0191030400000000  0.2500000000000000  0.3904635000000000   0.5191030400000001  0.2500000000000000  0.1095365000000000   0.2288892400000000  0.7500000000000000  0.1372488200000000   0.7288892400000000  0.7500000000000000  0.3627511800000000   0.2711107600000000  0.2500000000000000  0.6372488199999999   0.7711107600000000  0.2500000000000000  0.8627511800000001   0.8196590800000000  0.9643460000000000  0.9533386000000000   0.3196590800000000  0.5356540000000001  0.5466614000000001   0.6803409200000000  0.0356540000000000  0.4533386000000000   0.1803409200000000  0.4643460000000000  0.0466614000000000   0.1803409200000000  0.0356540000000000  0.0466614000000000   0.6803409200000000  0.4643460000000000  0.4533386000000000   0.3196590800000000  0.9643460000000000  0.5466614000000001   0.6079763899999999  0.4663114000000000  0.3122430000000000   0.1728140100000000  0.0100728300000000  0.5190667500000000   0.8271859900000000  0.5100728299999999  0.4809332500000000   0.3271859900000000  0.9899271700000000  0.0190667500000000   0.4038443000000000  0.7500000000000000  0.7517267700000000   0.6218061600000000  0.0849077200000000  0.5659785399999999   0.1218061600000000  0.4150922800000000  0.9340214600000000   0.8781938400000000  0.9150922800000000  0.0659785400000000   0.3781938400000000  0.5849077200000000  0.4340214600000000   0.3781938400000000  0.9150922800000000  0.4340214600000000   0.8781938400000000  0.5849077200000000  0.0659785400000000   0.1218061600000000  0.0849077200000000  0.9340214600000000   0.6218061600000000  0.4150922800000000  0.5659785399999999   0.8428034000000000  0.2500000000000000  0.0003160100000000   0.3428034000000000  0.2500000000000000  0.4996839900000000   0.6571966000000000  0.7500000000000000  0.5003160099999999   0.1571966000000000  0.7500000000000000  0.9996839900000000   0.5961557000000000  0.2500000000000000  0.2482732300000000   0.0961557000000000  0.2500000000000000  0.2517267700000000   0.9038443000000000  0.7500000000000000  0.7482732300000000   0.9707409800000000  0.1772157000000000  0.4557524200000000   0.4707409800000000  0.3227843000000000  0.0442475800000000   0.5292590200000000  0.8227843000000000  0.9557524200000000   0.0292590200000000  0.6772157000000000  0.5442475800000000   0.0292590200000000  0.8227843000000000  0.5442475800000000   0.5292590200000000  0.6772157000000000  0.9557524200000000   0.4707409800000000  0.1772157000000000  0.0442475800000000   0.9707409800000000  0.3227843000000000  0.4557524200000000   0.8920236100000000  0.5336886000000001  0.8122430000000000   0.3920236100000000  0.9663114000000000  0.6877570000000000   0.6728140100000000  0.4899271700000000  0.9809332500000000   0.1079763900000000  0.0336886000000000  0.1877570000000000   0.1079763900000000  0.4663114000000000  0.1877570000000000   0.6079763899999999  0.0336886000000000  0.3122430000000000   0.3920236100000000  0.5336886000000001  0.6877570000000000   0.8920236100000000  0.9663114000000000  0.8122430000000000   0.7416493900000001  0.1770283700000000  0.7904846400000000   0.2416493900000000  0.3229716300000000  0.7095153599999999   0.7583506100000000  0.8229716300000001  0.2904846400000000   0.2583506100000000  0.6770283699999999  0.2095153600000000   0.2583506100000000  0.8229716300000001  0.2095153600000000   0.7583506100000000  0.6770283699999999  0.2904846400000000   0.2416493900000000  0.1770283700000000  0.7095153599999999   0.7416493900000001  0.3229716300000000  0.7904846400000000   0.6728140100000000  0.0100728300000000  0.9809332500000000   0.1728140100000000  0.4899271700000000  0.5190667500000000   0.8271859900000000  0.9899271700000000  0.4809332500000000   0.3271859900000000  0.5100728299999999  0.0190667500000000   0.3283774700000000  0.7500000000000000  0.4659941900000000   0.8283774699999999  0.7500000000000000  0.0340058100000000   0.1716225300000000  0.2500000000000000  0.9659941900000000   0.6716225300000001  0.2500000000000000  0.5340058100000000   0.6758030400000000  0.8754666799999999  0.6594236600000001   0.1758030400000000  0.6245333200000001  0.8405763400000000   0.8241969600000000  0.1245333200000000  0.1594236600000000   0.3241969600000000  0.3754666800000000  0.3405763400000000   0.3241969600000000  0.1245333200000000  0.3405763400000000   0.8241969600000000  0.3754666800000000  0.1594236600000000   0.6758030400000000  0.6245333200000001  0.6594236600000001   0.1758030400000000  0.8754666799999999  0.8405763400000000   0.9682622300000000  0.4150963600000000  0.6706036100000000   0.4682622300000000  0.0849036400000000  0.8293963900000000   0.5317377700000000  0.5849036400000001  0.1706036100000000   0.0317377700000000  0.9150963599999999  0.3293963900000000   0.0317377700000000  0.5849036400000001  0.3293963900000000   0.5317377700000000  0.9150963599999999  0.1706036100000000   0.4682622300000000  0.4150963600000000  0.8293963900000000   0.9682622300000000  0.0849036400000000  0.6706036100000000vasp-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     1     2 0.000 0.000 0.000