# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/983b8618-bd70-40dc-8c26-7e1d0a40b84c/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 P4Se5 / Pna2_1 (33) / materials id 2447](https://mdr.nims.go.jp/datasets/6cbcce86-7616-4c81-aef2-5c32dad66079)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  80</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 P Se   1.0    12.6372919199999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6579301299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9244191300000004 P Se  16  20Direct   0.4450598800000000  0.5072472900000000  0.4620735000000000   0.5549401199999999  0.4927527100000000  0.9620735000000000   0.9450598800000000  0.9927527100000000  0.4620735000000000   0.0549401200000000  0.0072472900000000  0.9620735000000000   0.3959512400000000  0.8208764400000000  0.5183396200000000   0.6040487600000000  0.1791235600000000  0.0183396200000000   0.8959512400000000  0.6791235600000001  0.5183396200000000   0.1040487600000000  0.3208764400000000  0.0183396200000000   0.4021356400000000  0.4148625400000000  0.6530081200000000   0.5978643600000000  0.5851374600000000  0.1530081200000000   0.9021356400000000  0.0851374600000000  0.6530081200000000   0.0978643600000000  0.9148625400000000  0.1530081200000000   0.1735534900000000  0.4803723800000000  0.4837613300000000   0.8264465100000000  0.5196276200000001  0.9837613300000000   0.6735534900000000  0.0196276200000000  0.4837613300000000   0.3264465100000000  0.9803723800000000  0.9837613300000000   0.3090512300000000  0.3770507800000000  0.3579072500000000   0.6909487700000000  0.6229492200000000  0.8579072500000000   0.8090512300000000  0.1229492200000000  0.3579072500000000   0.1909487700000000  0.8770507800000000  0.8579072500000000   0.2162485400000000  0.8123686900000000  0.4970209900000000   0.7837514600000000  0.1876313100000000  0.9970209900000000   0.7162485400000000  0.6876313100000000  0.4970209900000000   0.2837514600000000  0.3123686900000000  0.9970209900000000   0.2261452600000000  0.3424086300000000  0.6659362600000001   0.7738547400000000  0.6575913700000000  0.1659362600000000   0.7261452600000000  0.1575913700000000  0.6659362600000001   0.2738547400000000  0.8424086300000000  0.1659362600000000   0.4348601900000000  0.7339298200000000  0.7201165700000001   0.5651398100000000  0.2660701800000000  0.2201165700000000   0.9348601900000000  0.7660701800000000  0.7201165700000001   0.0651398100000000  0.2339298200000000  0.2201165700000000   0.4916319300000000  0.1841480900000000  0.7456363900000000   0.5083680699999999  0.8158519100000000  0.2456363900000000   0.9916319300000001  0.3158519100000000  0.7456363900000000   0.0083680700000000  0.6841480900000000  0.2456363900000000vasp-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