# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1672abf8-bae2-4cf4-af9f-7d67bacb21b1/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 Na4Ga3Si3B(HO3)4 / P-43n (218) / materials id 534870](https://mdr.nims.go.jp/datasets/6e68af9c-997d-4674-ba91-d6e494bddd64)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   2</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 B Ga H Na O Si   1.0     8.9494709799999992    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9494709799999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9494709799999992 B Ga H Na O Si   2   6   8   8  24   6Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5795233600000000  0.5795233600000000  0.4204766400000000   0.5795233600000000  0.4204766400000000  0.5795233600000000   0.0795233600000000  0.0795233600000000  0.9204766400000000   0.0795233600000000  0.9204766400000000  0.0795233600000000   0.4204766400000000  0.5795233600000000  0.5795233600000000   0.4204766400000000  0.4204766400000000  0.4204766400000000   0.9204766400000000  0.9204766400000000  0.9204766400000000   0.9204766400000000  0.0795233600000000  0.0795233600000000   0.8294026999999999  0.8294026999999999  0.1705973000000000   0.8294026999999999  0.1705973000000000  0.8294026999999999   0.1705973000000000  0.8294026999999999  0.8294026999999999   0.1705973000000000  0.1705973000000000  0.1705973000000000   0.3294027000000000  0.3294027000000000  0.6705973000000001   0.3294027000000000  0.6705973000000001  0.3294027000000000   0.6705973000000001  0.3294027000000000  0.3294027000000000   0.6705973000000001  0.6705973000000001  0.6705973000000001   0.5755870800000000  0.8662025500000000  0.1504040900000000   0.5755870800000000  0.1337974500000000  0.8495959100000000   0.8495959100000000  0.5755870800000000  0.1337974500000000   0.8495959100000000  0.4244129200000000  0.8662025500000000   0.8662025500000000  0.1504040900000000  0.5755870800000000   0.8662025500000000  0.8495959100000000  0.4244129200000000   0.0755870800000000  0.3495959100000000  0.6337974500000000   0.0755870800000000  0.6504040900000000  0.3662025500000000   0.1337974500000000  0.8495959100000000  0.5755870800000000   0.1337974500000000  0.1504040900000000  0.4244129200000000   0.1504040900000000  0.5755870800000000  0.8662025500000000   0.1504040900000000  0.4244129200000000  0.1337974500000000   0.3495959100000000  0.3662025500000000  0.9244129200000000   0.3495959100000000  0.6337974500000000  0.0755870800000000   0.3662025500000000  0.0755870800000000  0.6504040900000000   0.3662025500000000  0.9244129200000000  0.3495959100000000   0.4244129200000000  0.8662025500000000  0.8495959100000000   0.4244129200000000  0.1337974500000000  0.1504040900000000   0.6337974500000000  0.0755870800000000  0.3495959100000000   0.6337974500000000  0.9244129200000000  0.6504040900000000   0.6504040900000000  0.3662025500000000  0.0755870800000000   0.6504040900000000  0.6337974500000000  0.9244129200000000   0.9244129200000000  0.3495959100000000  0.3662025500000000   0.9244129200000000  0.6504040900000000  0.6337974500000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000vasp-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     2 0.000 0.000 0.000