# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63d5e98c-8089-4b3f-a143-f94d5934f634/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 PBr5 / Pbcm (57) / materials id 22874](https://mdr.nims.go.jp/datasets/1b32f2dc-d434-451f-ae15-60b5c6550e2a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c> 120</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell P Br   1.0     5.7829079400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.3583524400000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4280176699999991 P Br   4  20Direct   0.0124688000000000  0.6363745100000000  0.7500000000000000   0.0124688000000000  0.8636254900000000  0.2500000000000000   0.9875312000000001  0.3636254900000000  0.2500000000000000   0.9875312000000001  0.1363745100000000  0.7500000000000000   0.1953027800000000  0.2424399100000000  0.7500000000000000   0.1953027800000000  0.2575600900000000  0.2500000000000000   0.8046972200000000  0.7575600900000000  0.2500000000000000   0.8046972200000000  0.7424399100000000  0.7500000000000000   0.7703711500000000  0.1311859300000000  0.9646203200000000   0.7703711500000000  0.3688140700000000  0.0353796800000000   0.2296288500000000  0.8688140700000000  0.4646203200000000   0.2296288500000000  0.6311859300000000  0.5353796800000000   0.2296288500000000  0.8688140700000000  0.0353796800000000   0.2296288500000000  0.6311859300000000  0.9646203200000000   0.7703711500000000  0.1311859300000000  0.5353796800000000   0.7703711500000000  0.3688140700000000  0.4646203200000000   0.4760350000000000  0.3893115700000000  0.7500000000000000   0.4760350000000000  0.1106884300000000  0.2500000000000000   0.5239650000000000  0.6106884299999999  0.2500000000000000   0.5239650000000000  0.8893115700000001  0.7500000000000000   0.7812942400000000  0.5366615100000001  0.7500000000000000   0.7812942400000000  0.9633384900000000  0.2500000000000000   0.2187057600000000  0.4633384900000000  0.2500000000000000   0.2187057600000000  0.0366615100000000  0.7500000000000000vasp-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     3     1     2 0.000 0.000 0.000