# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f48f9362-bd46-4d2b-a8cf-15a91ea929e3/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 BaSr4U3O14 / Cmce (64) / materials id 559427](https://mdr.nims.go.jp/datasets/c4e5cc0b-3561-4e20-86f7-bc70ea28965c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  12</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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 Ba Sr U O   1.0    11.3240160200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.3422230099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9582613500000008 Ba Sr U O   4  16  12  56Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.9787982600000000  0.2500000000000000   0.5000000000000000  0.7513103200000000  0.2754457700000000   0.5000000000000000  0.7486896800000000  0.7754457700000000   0.5000000000000000  0.2513103200000000  0.2245542300000000   0.5000000000000000  0.2486896800000000  0.7245542300000001   0.2500000000000000  0.0212017400000000  0.7500000000000000   0.7500000000000000  0.9787982600000000  0.2500000000000000   0.7500000000000000  0.0212017400000000  0.7500000000000000   0.7500000000000000  0.4787982600000000  0.2500000000000000   0.0000000000000000  0.2513103200000000  0.2754457700000000   0.0000000000000000  0.2486896800000000  0.7754457700000000   0.0000000000000000  0.7513103200000000  0.2245542300000000   0.0000000000000000  0.7486896800000000  0.7245542300000001   0.7500000000000000  0.5212017400000000  0.7500000000000000   0.2500000000000000  0.4787982600000000  0.2500000000000000   0.2500000000000000  0.5212017400000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.1697614600000000  0.1373228500000000  0.3819786600000000   0.3302385400000000  0.1373228500000000  0.1180213400000000   0.6697614599999999  0.1373228500000000  0.1180213400000000   0.6267056400000000  0.8799019800000000  0.4261264200000000   0.5000000000000000  0.5648679000000000  0.1649246000000000   0.6404390300000000  0.6728133400000000  0.6245176000000000   0.6697614599999999  0.8626771500000000  0.8819786600000000   0.8302385400000000  0.8626771500000000  0.6180213400000000   0.3595609700000000  0.6728133400000000  0.6245176000000000   0.6404390300000000  0.8271866600000000  0.1245176000000000   0.3732943600000000  0.1200980200000000  0.5738735800000000   0.1697614600000000  0.8626771500000000  0.6180213400000000   0.3595609700000000  0.3271866600000000  0.3754824000000000   0.3595609700000000  0.8271866600000000  0.1245176000000000   0.5000000000000000  0.4351321000000000  0.8350754000000000   0.6267056400000000  0.1200980200000000  0.5738735800000000   0.5000000000000000  0.0648679000000000  0.3350754000000000   0.5000000000000000  0.9351321000000000  0.6649246000000000   0.8732943600000000  0.8799019800000000  0.0738735800000000   0.3732943600000000  0.8799019800000000  0.4261264200000000   0.8732943600000000  0.1200980200000000  0.9261264200000000   0.1267056400000000  0.8799019800000000  0.0738735800000000   0.3302385400000000  0.8626771500000000  0.8819786600000000   0.1267056400000000  0.1200980200000000  0.9261264200000000   0.6404390300000000  0.1728133400000000  0.8754824000000000   0.6404390300000000  0.3271866600000000  0.3754824000000000   0.8302385400000000  0.1373228500000000  0.3819786600000000   0.3595609700000000  0.1728133400000000  0.8754824000000000   0.6697614599999999  0.6373228500000000  0.3819786600000000   0.8302385400000000  0.6373228500000000  0.1180213400000000   0.1697614600000000  0.6373228500000000  0.1180213400000000   0.1267056400000000  0.3799019800000000  0.4261264200000000   0.0000000000000000  0.0648679000000000  0.1649246000000000   0.1404390300000000  0.1728133400000000  0.6245176000000000   0.1697614600000000  0.3626771500000000  0.8819786600000000   0.3302385400000000  0.3626771500000000  0.6180213400000000   0.8595609700000000  0.1728133400000000  0.6245176000000000   0.1404390300000000  0.3271866600000000  0.1245176000000000   0.8732943600000000  0.6200980200000000  0.5738735800000000   0.6697614599999999  0.3626771500000000  0.6180213400000000   0.8595609700000000  0.8271866600000000  0.3754824000000000   0.8595609700000000  0.3271866600000000  0.1245176000000000   0.0000000000000000  0.9351321000000000  0.8350754000000000   0.1267056400000000  0.6200980200000000  0.5738735800000000   0.0000000000000000  0.5648679000000000  0.3350754000000000   0.0000000000000000  0.4351321000000000  0.6649246000000000   0.3732943600000000  0.3799019800000000  0.0738735800000000   0.8732943600000000  0.3799019800000000  0.4261264200000000   0.3732943600000000  0.6200980200000000  0.9261264200000000   0.6267056400000000  0.3799019800000000  0.0738735800000000   0.8302385400000000  0.3626771500000000  0.8819786600000000   0.6267056400000000  0.6200980200000000  0.9261264200000000   0.1404390300000000  0.6728133400000000  0.8754824000000000   0.1404390300000000  0.8271866600000000  0.3754824000000000   0.3302385400000000  0.6373228500000000  0.3819786600000000   0.8595609700000000  0.6728133400000000  0.8754824000000000vasp-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     2     2 0.000 0.000 0.000