# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d3c13fb8-2d22-4c7b-a815-958e767af8b9/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 MgB2H6O7 / P4_2/n (86) / materials id 706910](https://mdr.nims.go.jp/datasets/28c4e540-3d4f-464a-ba68-0dfd95e044fb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  28</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 = 525.107700     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 Mg B H O   1.0     7.5234296199999999    0.0000000100000000    0.0000000000000000    -0.0000000100000000    7.5234296199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0876214999999991 Mg B H O   4   8  24  28Direct   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.6136059800000000  0.1230493700000000  0.1084001600000000   0.6230493699999999  0.8863940200000000  0.6084001600000000   0.8769506300000000  0.6136059800000000  0.8915998400000000   0.8863940200000000  0.3769506300000000  0.3915998400000000   0.1136059800000000  0.6230493699999999  0.3915998400000000   0.1230493700000000  0.3863940200000000  0.8915998400000000   0.3769506300000000  0.1136059800000000  0.6084001600000000   0.3863940200000000  0.8769506300000000  0.1084001600000000   0.5370802200000000  0.1300220400000000  0.3558782100000000   0.6063752800000000  0.6318199600000001  0.6888518500000000   0.6318199600000001  0.3936247200000000  0.3111481500000000   0.6161297299999999  0.6858288400000000  0.9568127600000000   0.6300220400000001  0.9629197800000000  0.8558782100000000   0.6858288400000000  0.3838702700000000  0.0431872400000000   0.8141711600000000  0.1161297300000000  0.4568127600000000   0.8699779599999999  0.5370802200000000  0.6441217900000000   0.8681800399999999  0.1063752800000000  0.1888518500000000   0.8838702700000000  0.8141711600000000  0.5431872400000000   0.8936247200000000  0.8681800399999999  0.8111481500000000   0.9629197800000000  0.3699779600000000  0.1441217900000000   0.0370802200000000  0.6300220400000001  0.1441217900000000   0.1063752800000000  0.1318199600000000  0.8111481500000000   0.1161297300000000  0.1858288400000000  0.5431872400000000   0.1318199600000000  0.8936247200000000  0.1888518500000000   0.1300220400000000  0.4629197800000000  0.6441217900000000   0.1858288400000000  0.8838702700000000  0.4568127600000000   0.3141711600000000  0.6161297299999999  0.0431872400000000   0.3699779600000000  0.0370802200000000  0.8558782100000000   0.3838702700000000  0.3141711600000000  0.9568127600000000   0.3681800400000000  0.6063752800000000  0.3111481500000000   0.3936247200000000  0.3681800400000000  0.6888518500000000   0.4629197800000000  0.8699779599999999  0.3558782100000000   0.5000000000000000  0.0000000000000000  0.0165474600000000   0.5000000000000000  0.0000000000000000  0.5165474600000000   0.5219325400000000  0.7308415800000000  0.6646434999999999   0.5198258200000000  0.2052921300000000  0.2533856400000000   0.6520100000000000  0.2700339100000000  0.9912997200000000   0.7052921300000000  0.9801741800000000  0.7533856400000000   0.7308415800000000  0.4780674600000000  0.3353565000000000   0.7299660900000000  0.6520100000000000  0.0087002800000000   0.7700339100000000  0.8479900000000000  0.4912997200000000   0.7691584200000000  0.0219325400000000  0.1646435000000000   0.7947078700000000  0.5198258200000000  0.7466143599999999   0.8479900000000000  0.2299660900000000  0.5087002800000000   0.9780674600000000  0.7691584200000000  0.8353565000000001   0.9801741800000000  0.2947078700000000  0.2466143600000000   0.0000000000000000  0.5000000000000000  0.4834525400000000   0.0000000000000000  0.5000000000000000  0.9834525400000000   0.0198258200000000  0.7052921300000000  0.2466143600000000   0.0219325400000000  0.2308415800000000  0.8353565000000001   0.1520100000000000  0.7700339100000000  0.5087002800000000   0.2052921300000000  0.4801741800000000  0.7466143599999999   0.2308415800000000  0.9780674600000000  0.1646435000000000   0.2299660900000000  0.1520100000000000  0.4912997200000000   0.2700339100000000  0.3479900000000000  0.0087002800000000   0.2691584200000000  0.5219325400000000  0.3353565000000000   0.2947078700000000  0.0198258200000000  0.7533856400000000   0.3479900000000000  0.7299660900000000  0.9912997200000000   0.4801741800000000  0.7947078700000000  0.2533856400000000   0.4780674600000000  0.2691584200000000  0.6646434999999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     3     2 0.000 0.000 0.000