# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e74617f1-c820-4600-916b-5a7d2fcd766a/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 Be(HO)2 / P2_12_12_1 (19) / materials id 697136](https://mdr.nims.go.jp/datasets/ce063434-da1f-4a94-9731-7153acf658b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be H O   1.0     4.4136095600000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.5821574800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9423242900000002 Be H O   4   8   8Direct   0.9529561000000000  0.6850680499999999  0.3732831100000000   0.5470439000000000  0.3149319500000000  0.8732831100000000   0.4529561000000000  0.8149319500000000  0.6267168900000000   0.0470439000000000  0.1850680500000000  0.1267168900000000   0.7255377800000000  0.0958194900000000  0.4105090100000000   0.7744622200000000  0.9041805100000000  0.9105090100000000   0.2255377800000000  0.4041805100000000  0.5894909900000000   0.2744622200000000  0.5958194900000000  0.0894909900000000   0.6346608100000000  0.3991137800000000  0.2091733800000000   0.8653391900000000  0.6008862200000000  0.7091733800000000   0.1346608100000000  0.1008862200000000  0.7908266200000000   0.3653391900000000  0.8991137800000000  0.2908266200000000   0.8353309799999999  0.1114991300000000  0.9385963300000000   0.6646690200000001  0.8885008700000000  0.4385963300000000   0.3353309800000000  0.3885008700000000  0.0614036700000000   0.1646690200000000  0.6114991300000000  0.5614036700000000   0.8368923800000000  0.3824503100000000  0.2760484100000000   0.6631076200000000  0.6175496899999999  0.7760484100000000   0.3368923800000000  0.1175496900000000  0.7239515900000000   0.1631076200000000  0.8824503100000000  0.2239515900000000vasp-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     4     4     3 0.000 0.000 0.000