# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/514d992a-96bb-44b7-a710-fbd38e619854/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 BeP2 / C2/c (15) / materials id 27148](https://mdr.nims.go.jp/datasets/7324ea6f-4a53-4c95-8044-9a3ee65159d7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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 Be P   1.0     9.9876950000000004    0.0000000000000000    0.0012870400000000     0.0000000000000000    9.9871647100000001    0.0000000000000000    -2.4903166099999998    0.0000000000000000    7.4732818700000001 Be P  16  32Direct   0.3297419200000000  0.4394997000000000  0.5732705900000000   0.0836737700000000  0.6865290399999999  0.5769222800000000   0.9163262300000000  0.3134709600000000  0.4230777200000000   0.6702580800000000  0.5605003000000000  0.4267294100000000   0.0836737700000000  0.3134709600000000  0.0769222800000000   0.3297419200000000  0.5605003000000000  0.0732705900000000   0.9163262300000000  0.6865290399999999  0.9230777200000000   0.6702580800000000  0.4394997000000000  0.9267294100000000   0.8297419200000000  0.9394997000000000  0.5732705900000000   0.5836737700000000  0.1865290400000000  0.5769222800000000   0.4163262300000000  0.8134709600000000  0.4230777200000000   0.1702580800000000  0.0605003000000000  0.4267294100000000   0.5836737700000000  0.8134709600000000  0.0769222800000000   0.8297419200000000  0.0605003000000000  0.0732705900000000   0.4163262300000000  0.1865290400000000  0.9230777200000000   0.1702580800000000  0.9394997000000000  0.9267294100000000   0.0000000000000000  0.9432049400000000  0.2500000000000000   0.7454477100000000  0.6878302199999999  0.2533463500000000   0.2545522900000000  0.6878302199999999  0.2466536500000000   0.0000000000000000  0.4321034600000000  0.2500000000000000   0.9195801100000001  0.8121379500000000  0.4215766900000000   0.1662038400000000  0.5640248299999999  0.4166248800000000   0.8337961600000000  0.4359751700000000  0.5833751200000000   0.0804198900000000  0.1878620500000000  0.5784233100000000   0.8337961600000000  0.5640248299999999  0.0833751200000000   0.0804198900000000  0.8121379500000000  0.0784233100000000   0.1662038400000000  0.4359751700000000  0.9166248800000000   0.0000000000000000  0.5678965400000000  0.7500000000000000   0.2454477100000000  0.8121697800000001  0.7533463499999999   0.7545522900000000  0.8121697800000001  0.7466536500000001   0.9195801100000001  0.1878620500000000  0.9215766900000000   0.0000000000000000  0.0567950600000000  0.7500000000000000   0.5000000000000000  0.4432049400000000  0.2500000000000000   0.2454477100000000  0.1878302200000000  0.2533463500000000   0.7545522900000000  0.1878302200000000  0.2466536500000000   0.5000000000000000  0.9321034600000000  0.2500000000000000   0.4195801100000000  0.3121379500000000  0.4215766900000000   0.6662038400000000  0.0640248300000000  0.4166248800000000   0.3337961600000000  0.9359751700000000  0.5833751200000000   0.5804198899999999  0.6878620500000000  0.5784233100000000   0.3337961600000000  0.0640248300000000  0.0833751200000000   0.5804198899999999  0.3121379500000000  0.0784233100000000   0.6662038400000000  0.9359751700000000  0.9166248800000000   0.5000000000000000  0.0678965400000000  0.7500000000000000   0.7454477100000000  0.3121697800000000  0.7533463499999999   0.2545522900000000  0.3121697800000000  0.7466536500000001   0.4195801100000000  0.6878620500000000  0.9215766900000000   0.5000000000000000  0.5567950600000000  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     2     2     3 0.000 0.000 0.000