# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/176aeb73-cb4b-4d52-9e1a-e5b21ab30230/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 Ba3(PSe4)2 / P2_1/c (14) / materials id 571415](https://mdr.nims.go.jp/datasets/da6e01ce-cef7-438e-9938-d7364445c8ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P Se   1.0    17.9233201499999986    0.0000000000000000    0.0252429000000000     0.0000000000000000    6.8448870900000003    0.0000000000000000     0.0103760100000000    0.0000000000000000   12.1324834399999997 Ba P Se  12   8  32Direct   0.0775990100000000  0.4895311500000000  0.1506471500000000   0.9224009900000000  0.9895311500000000  0.3493528500000000   0.5768240300000000  0.0166900800000000  0.6723249800000000   0.0775990100000000  0.0104688500000000  0.6506471500000000   0.7451973900000000  0.5689293600000001  0.5272268700000000   0.9224009900000000  0.5104688500000000  0.8493528500000000   0.2548026100000000  0.4310706400000000  0.4727731300000000   0.5768240300000000  0.4833099200000000  0.1723249800000000   0.4231759700000000  0.9833099199999999  0.3276750200000000   0.4231759700000000  0.5166900800000001  0.8276750200000000   0.7451973900000000  0.9310706399999999  0.0272268700000000   0.2548026100000000  0.0689293600000000  0.9727731300000000   0.6383731400000000  0.9734297500000000  0.3325899400000000   0.8601642700000001  0.4541361900000000  0.1643232300000000   0.1398357300000000  0.5458638099999999  0.8356767700000001   0.3616268600000000  0.0265702500000000  0.6674100600000000   0.3616268600000000  0.4734297500000000  0.1674100600000000   0.8601642700000001  0.0458638100000000  0.6643232299999999   0.1398357300000000  0.9541361900000001  0.3356767700000000   0.6383731400000000  0.5265702500000000  0.8325899400000000   0.9084035800000000  0.7650831200000000  0.6047116900000000   0.0915964200000000  0.2650831200000000  0.8952883100000000   0.2507380600000000  0.3451715100000000  0.2020262200000000   0.5793543200000000  0.5102859300000000  0.6722563800000000   0.9307878800000000  0.2150268800000000  0.0974418800000000   0.3786060300000000  0.7388929300000000  0.5881093100000000   0.5793543200000000  0.9897140700000000  0.1722563800000000   0.4217542400000000  0.2574903300000000  0.0641160900000000   0.0692121200000000  0.7849731200000000  0.9025581200000000   0.7492619400000000  0.6548284900000000  0.7979737800000000   0.0915964200000000  0.2349168800000000  0.3952883100000000   0.2501966000000000  0.5885381100000000  0.9156201800000000   0.7492619400000000  0.8451715100000000  0.2979737800000000   0.8763975600000000  0.0481043700000000  0.8456646400000000   0.3786060300000000  0.7611070700000000  0.0881093100000000   0.7498034000000000  0.0885381100000000  0.5843798200000000   0.4217542400000000  0.2425096700000000  0.5641160900000000   0.7498034000000000  0.4114618900000000  0.0843798200000000   0.2507380600000000  0.1548284900000000  0.7020262200000000   0.0692121200000000  0.7150268799999999  0.4025581200000000   0.9084035800000000  0.7349168800000000  0.1047116900000000   0.8763975600000000  0.4518956300000000  0.3456646400000000   0.5782457599999999  0.7425096700000000  0.9358839100000000   0.2501966000000000  0.9114618900000000  0.4156201800000000   0.1236024400000000  0.5481043700000000  0.6543353599999999   0.6213939700000000  0.2611070700000000  0.4118906900000000   0.4206456800000000  0.0102859300000000  0.8277436200000000   0.1236024400000000  0.9518956300000000  0.1543353600000000   0.5782457599999999  0.7574903300000000  0.4358839100000000   0.9307878800000000  0.2849731200000000  0.5974418800000000   0.4206456800000000  0.4897140700000000  0.3277436200000000   0.6213939700000000  0.2388929300000000  0.9118906900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     1     3     2 0.000 0.000 0.000