# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3e7d35f2-ad2f-436e-bd93-f74025ddf47b/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 Be3P2 / Ia-3 (206) / materials id 567841](https://mdr.nims.go.jp/datasets/b3540833-86a0-48de-afbc-9f1fe3234b00)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  32</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    10.1385188700000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.1385188700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1385188700000004 Be P  48  32Direct   0.8784571600000000  0.3704775100000000  0.6257803399999999   0.3784571600000000  0.1295224900000000  0.3742196600000000   0.3704775100000000  0.3742196600000000  0.6215428400000000   0.1215428400000000  0.1295224900000000  0.6257803399999999   0.8784571600000000  0.1295224900000000  0.1257803400000000   0.3742196600000000  0.3784571600000000  0.1295224900000000   0.8742196600000001  0.3784571600000000  0.3704775100000000   0.3704775100000000  0.1257803400000000  0.1215428400000000   0.6257803399999999  0.1215428400000000  0.1295224900000000   0.1295224900000000  0.8742196600000001  0.6215428400000000   0.1295224900000000  0.1257803400000000  0.8784571600000000   0.8742196600000001  0.6215428400000000  0.1295224900000000   0.3784571600000000  0.3704775100000000  0.8742196600000001   0.3704775100000000  0.6257803399999999  0.8784571600000000   0.1295224900000000  0.6257803399999999  0.1215428400000000   0.3704775100000000  0.8742196600000001  0.3784571600000000   0.6215428400000000  0.1295224900000000  0.8742196600000001   0.3742196600000000  0.6215428400000000  0.3704775100000000   0.6215428400000000  0.3704775100000000  0.3742196600000000   0.6257803399999999  0.8784571600000000  0.3704775100000000   0.1295224900000000  0.3742196600000000  0.3784571600000000   0.1257803400000000  0.1215428400000000  0.3704775100000000   0.1215428400000000  0.3704775100000000  0.1257803400000000   0.1257803400000000  0.8784571600000000  0.1295224900000000   0.3784571600000000  0.8704775100000000  0.1257803400000000   0.8784571600000000  0.6295224900000000  0.8742196600000001   0.8704775100000000  0.8742196600000001  0.1215428400000000   0.6215428400000000  0.6295224900000000  0.1257803400000000   0.3784571600000000  0.6295224900000000  0.6257803399999999   0.8742196600000001  0.8784571600000000  0.6295224900000000   0.3742196600000000  0.8784571600000000  0.8704775100000000   0.8704775100000000  0.6257803399999999  0.6215428400000000   0.1257803400000000  0.6215428400000000  0.6295224900000000   0.6295224900000000  0.3742196600000000  0.1215428400000000   0.6295224900000000  0.6257803399999999  0.3784571600000000   0.3742196600000000  0.1215428400000000  0.6295224900000000   0.8784571600000000  0.8704775100000000  0.3742196600000000   0.8704775100000000  0.1257803400000000  0.3784571600000000   0.6295224900000000  0.1257803400000000  0.6215428400000000   0.8704775100000000  0.3742196600000000  0.8784571600000000   0.1215428400000000  0.6295224900000000  0.3742196600000000   0.8742196600000001  0.1215428400000000  0.8704775100000000   0.1215428400000000  0.8704775100000000  0.8742196600000001   0.1257803400000000  0.3784571600000000  0.8704775100000000   0.6295224900000000  0.8742196600000001  0.8784571600000000   0.6257803399999999  0.6215428400000000  0.8704775100000000   0.6215428400000000  0.8704775100000000  0.6257803399999999   0.6257803399999999  0.3784571600000000  0.6295224900000000   0.4952566200000000  0.5000000000000000  0.7500000000000000   0.4952566200000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.4952566200000000   0.0047433800000000  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.4952566200000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.4952566200000000   0.7500000000000000  0.4952566200000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0047433800000000   0.7500000000000000  0.0047433800000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.0047433800000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.0047433800000000  0.5000000000000000   0.0047433800000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.9952566200000000  0.0000000000000000  0.2500000000000000   0.9952566200000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.9952566200000000   0.5047433800000001  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.9952566200000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.9952566200000000   0.2500000000000000  0.9952566200000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5047433800000001   0.2500000000000000  0.5047433800000001  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.5047433800000001   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.5047433800000001  0.0000000000000000   0.5047433800000001  0.0000000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  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     2 0.000 0.000 0.000