# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e0dcde49-9c49-4c18-8b74-c9b0a807ec62/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 Be2BHO4 / Pbca (61) / materials id 23883](https://mdr.nims.go.jp/datasets/26ab4d09-7ecf-4b1b-928c-26b2fe23ccbc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</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/POSCAR-unitcell H Be B O   1.0     4.4296231199999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7945034000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.0567176600000003 H Be B O   8  16   8  32Direct   0.4675246200000000  0.8136949700000000  0.7727962800000000   0.4675246200000000  0.6863050300000000  0.2727962800000000   0.0324753800000000  0.3136949700000000  0.7727962800000000   0.5324753800000002  0.1863050300000000  0.2272037200000000   0.0324753800000000  0.1863050300000000  0.2727962800000000   0.5324753800000002  0.3136949700000000  0.7272037200000000   0.9675246199999999  0.6863050300000000  0.2272037200000000   0.9675246199999999  0.8136949700000000  0.7272037200000000   0.7781877300000000  0.7351373600000000  0.5689522400000000   0.2781877300000000  0.7648626400000000  0.4310477600000000   0.2218122700000000  0.2351373600000000  0.9310477600000000   0.2606815500000000  0.4989983000000000  0.8109711500000000   0.2218122700000000  0.2648626400000000  0.4310477600000000   0.7218122700000000  0.2351373600000000  0.5689522400000000   0.7781877300000000  0.7648626400000000  0.0689522400000000   0.2781877300000000  0.7351373600000000  0.9310477600000000   0.7606815500000000  0.0010017000000000  0.1890288500000000   0.7393184500000001  0.9989983000000000  0.6890288500000000   0.2393184500000000  0.5010017000000000  0.3109711500000000   0.7393184500000001  0.5010017000000000  0.1890288500000000   0.2393184500000000  0.9989983000000000  0.8109711500000000   0.2606815500000000  0.0010017000000000  0.3109711500000000   0.7218122700000000  0.2648626400000000  0.0689522400000000   0.7606815500000000  0.4989983000000000  0.6890288500000000   0.7741980600000000  0.6044193500000000  0.8939668000000001   0.2741980600000000  0.6044193500000000  0.6060331999999999   0.7741980600000000  0.8955806500000000  0.3939668000000000   0.7258019400000000  0.1044193500000000  0.8939668000000001   0.2258019400000000  0.3955806500000000  0.1060332000000000   0.7258019400000000  0.3955806500000000  0.3939668000000000   0.2258019400000000  0.1044193500000000  0.6060331999999999   0.2741980600000000  0.8955806500000000  0.1060332000000000   0.1187434500000000  0.5344603500000000  0.6869245100000000   0.0843084100000000  0.9021115900000000  0.3981452000000000   0.4156915900000000  0.0978884100000000  0.8981452000000000   0.9156915900000000  0.4021115900000000  0.1018548000000000   0.4156915900000000  0.4021115900000000  0.3981452000000000   0.9156915900000000  0.0978884100000000  0.6018548000000000   0.5843084100000000  0.9021115900000000  0.1018548000000000   0.0843084100000000  0.5978884099999999  0.8981452000000000   0.1184546500000000  0.6873485400000000  0.5338659800000001   0.6184546500000000  0.8126514600000000  0.4661340200000000   0.8815453500000000  0.1873485400000000  0.9661340200000000   0.3815453500000000  0.3126514600000000  0.0338659800000000   0.5843084100000000  0.5978884099999999  0.6018548000000000   0.3815453500000000  0.1873485400000000  0.5338659800000001   0.1184546500000000  0.8126514600000000  0.0338659800000000   0.6184546500000000  0.6873485400000000  0.9661340200000000   0.8815453500000000  0.3126514600000000  0.4661340200000000   0.2929067900000000  0.6650244100000000  0.3220870700000000   0.2070932100000000  0.3349755900000000  0.8220870700000000   0.7070932100000000  0.1650244100000000  0.1779129300000000   0.2070932100000000  0.1650244100000000  0.3220870700000000   0.7070932100000000  0.3349755900000000  0.6779129300000000   0.7929067900000000  0.6650244100000000  0.1779129300000000   0.2929067900000000  0.8349755900000000  0.8220870700000000   0.6187434500000000  0.5344603500000000  0.8130754900000000   0.1187434500000000  0.9655396500000000  0.1869245100000000   0.3812565500000000  0.0344603500000000  0.6869245100000000   0.8812565500000000  0.4655396500000000  0.3130754900000000   0.3812565500000000  0.4655396500000000  0.1869245100000000   0.8812565500000000  0.0344603500000000  0.8130754900000000   0.6187434500000000  0.9655396500000000  0.3130754900000000   0.7929067900000000  0.8349755900000000  0.6779129300000000vasp-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     2     2 0.000 0.000 0.000