# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e9041d22-416b-4a6f-84e4-0a0d8b2199eb/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 Na3La9B8O27 / P-62m (189) / materials id 6760](https://mdr.nims.go.jp/datasets/c7bd6d88-dca3-4272-8163-8fc906edcec2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  54</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 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 B O Na La   1.0     8.8633159799999994    0.0000000000000000    0.0000000000000000    -4.4316579999999997    7.6758568100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5932379399999999 B O Na La   8  27   3   9Direct   0.6666666700000000  0.3333333300000000  0.3225744100000000   0.3333333300000000  0.6666666700000000  0.6774255900000000   0.3333333300000000  0.6666666700000000  0.3225744100000000   0.6666666700000000  0.3333333300000000  0.6774255900000000   0.3333333300000000  0.6666666700000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2114144600000000   0.0000000000000000  0.0000000000000000  0.7885855400000000   0.1780999800000000  0.5120052899999998  0.3166691700000000   0.3339053000000000  0.8219000200000000  0.3166691700000000   0.5120052899999998  0.1780999800000000  0.6833308300000001   0.8219000200000000  0.3339053000000000  0.6833308300000001   0.4879947100000000  0.6660946999999999  0.3166691700000000   0.6660946999999999  0.4879947100000000  0.3166691700000000   0.4879947100000000  0.6660946999999999  0.6833308300000001   0.3339053000000000  0.8219000200000000  0.6833308300000001   0.1780999800000000  0.5120052899999998  0.6833308300000001   0.7416750599999999  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7416750599999999  0.5000000000000000   0.2583249400000000  0.2583249400000000  0.5000000000000000   0.8435353300000000  0.8435353300000000  0.7862427600000000   0.1564646700000000  0.0000000000000000  0.2137572400000000   0.0000000000000000  0.1564646700000000  0.2137572400000000   0.0000000000000000  0.1564646700000000  0.7862427600000000   0.1564646700000000  0.0000000000000000  0.7862427600000000   0.8435353300000000  0.8435353300000000  0.2137572400000000   0.8180896700000000  0.4962687800000000  0.0000000000000000   0.5037312199999999  0.3218208900000000  0.0000000000000000   0.6781791100000000  0.1819103300000000  0.0000000000000000   0.1819103300000000  0.6781791100000000  0.0000000000000000   0.3218208900000000  0.5037312199999999  0.0000000000000000   0.4962687800000000  0.8180896700000000  0.0000000000000000   0.6660946999999999  0.4879947100000000  0.6833308300000001   0.5120052899999998  0.1780999800000000  0.3166691700000000   0.8219000200000000  0.3339053000000000  0.3166691700000000   0.0000000000000000  0.3336244800000000  0.0000000000000000   0.3336244800000000  0.0000000000000000  0.0000000000000000   0.6663755200000000  0.6663755200000000  0.0000000000000000   0.0000000000000000  0.6514664999999999  0.2339299200000000   0.3485335000000000  0.3485335000000000  0.7660700800000000   0.6514664999999999  0.0000000000000000  0.7660700800000000   0.6514664999999999  0.0000000000000000  0.2339299200000000   0.3485335000000000  0.3485335000000000  0.2339299200000000   0.0000000000000000  0.6514664999999999  0.7660700800000000   0.0000000000000000  0.2822986100000000  0.5000000000000000   0.2822986100000000  0.0000000000000000  0.5000000000000000   0.7177013900000000  0.7177013900000000  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     3     3     2 0.000 0.000 0.000