# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/35ee0166-a03f-4689-9d25-b02b5dccd44e/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 BePH4NO4 / Pna2_1 (33) / materials id 24473](https://mdr.nims.go.jp/datasets/152a9b40-d508-4437-a70a-455e3565fd1a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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 = 520.000000     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 H Be N O P   1.0     8.7010349300000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6208970699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9297235700000002 H Be N O P  16   4   4  16   4Direct   0.9883231200000000  0.2298427900000000  0.3418193200000000   0.0116768800000000  0.7701572100000000  0.8418193200000000   0.4883231200000000  0.2701572100000000  0.3418193200000000   0.5116768800000000  0.7298427900000000  0.8418193200000000   0.4937727400000000  0.2090841900000000  0.0164984800000000   0.5062272600000000  0.7909158100000000  0.5164984800000000   0.0990047300000000  0.1349063500000000  0.1021534800000000   0.9009952700000000  0.8650936499999999  0.6021534800000000   0.5990047300000000  0.3650936500000000  0.1021534800000000   0.4009952700000000  0.6349063500000001  0.6021534800000000   0.8982501500000000  0.1273803000000000  0.0897226400000000   0.0062272600000000  0.7090841900000000  0.5164984800000000   0.3982501500000000  0.3726197000000000  0.0897226400000000   0.6017498500000000  0.6273803000000000  0.5897226400000000   0.9937727400000000  0.2909158100000000  0.0164984800000000   0.1017498500000000  0.8726197000000000  0.5897226400000000   0.3249082200000000  0.0936614000000000  0.6654012200000000   0.1750917800000000  0.5936614000000000  0.1654012200000000   0.8249082200000000  0.4063386000000000  0.6654012200000000   0.6750917800000000  0.9063386000000000  0.1654012200000000   0.9955994200000000  0.1940328800000000  0.1417068200000000   0.0044005800000000  0.8059671200000000  0.6417068200000000   0.5044005800000000  0.6940328800000000  0.6417068200000000   0.4955994200000000  0.3059671200000000  0.1417068200000000   0.7657584000000000  0.4532451500000000  0.9685906700000000   0.2623294800000000  0.9624671900000000  0.4546841500000000   0.2641767200000000  0.2639289200000000  0.5834750700000000   0.7641767200000000  0.2360710800000000  0.5834750700000000   0.2376705200000000  0.4624671900000000  0.9546841500000000   0.7623294800000000  0.5375328100000001  0.4546841500000000   0.5107076600000000  0.1079045600000000  0.6590107500000000   0.4892923400000000  0.8920954400000000  0.1590107500000000   0.0107076600000000  0.3920954400000000  0.6590107500000000   0.9892923400000000  0.6079045599999999  0.1590107500000000   0.2358232800000000  0.7639289200000000  0.0834750700000000   0.7376705200000000  0.0375328100000000  0.9546841500000000   0.2657584000000000  0.0467548500000000  0.9685906700000000   0.2342416000000000  0.5467548500000000  0.4685906700000000   0.7342416000000000  0.9532451500000000  0.4685906700000000   0.7358232800000000  0.7360710800000000  0.0834750700000000   0.6855403400000000  0.0847834400000000  0.6652373400000000   0.3144596600000000  0.9152165600000000  0.1652373400000000   0.1855403400000000  0.4152165600000000  0.6652373400000000   0.8144596600000000  0.5847834400000000  0.1652373400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000