# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4819353d-3a41-4d57-8bb8-253a2db255a9/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 Na3BeAl(SiO4)2 / P2_12_12 (18) / materials id 556258](https://mdr.nims.go.jp/datasets/e383a95b-ba80-4895-97fe-4527b1f94dfa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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/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 Na Be Al Si O   1.0     6.8714562800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2039068500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3199748700000002 Na Be Al Si O   6   2   2   4  16Direct   0.2484674200000000  0.2872140900000000  0.3238022300000000   0.7515325800000000  0.7127859100000000  0.3238022300000000   0.5000000000000000  0.0000000000000000  0.0334914900000000   0.0000000000000000  0.5000000000000000  0.9665085100000000   0.7484674200000000  0.2127859100000000  0.6761977699999999   0.2515325800000000  0.7872140900000000  0.6761977699999999   0.0000000000000000  0.5000000000000000  0.5678526100000000   0.5000000000000000  0.0000000000000000  0.4321473900000000   0.0000000000000000  0.0000000000000000  0.0342334100000000   0.5000000000000000  0.5000000000000000  0.9657665900000000   0.7644665100000000  0.3017479100000000  0.2599389600000000   0.2644665100000000  0.1982520900000000  0.7400610400000001   0.2355334900000000  0.6982520900000000  0.2599389600000000   0.7355334900000000  0.8017479100000000  0.7400610400000001   0.0432134600000000  0.8027299800000001  0.1701549800000000   0.1730747800000000  0.5866363600000000  0.4429395500000000   0.7962225500000000  0.9606819599999999  0.8946429400000000   0.2037774500000000  0.0393180400000000  0.8946429400000000   0.4177359900000000  0.8372095200000000  0.2932177600000000   0.4567865400000000  0.3027299800000000  0.8298450200000000   0.9567865400000000  0.1972700200000000  0.1701549800000000   0.3269252200000000  0.0866363600000000  0.5570604500000000   0.0822640100000000  0.3372095200000000  0.7067822400000000   0.6730747800000000  0.9133636400000000  0.5570604500000000   0.5432134600000000  0.6972700199999999  0.8298450200000000   0.8269252200000000  0.4133636400000000  0.4429395500000000   0.2962225500000000  0.5393180400000002  0.1053570600000000   0.5822640100000001  0.1627904800000000  0.2932177600000000   0.7037774500000000  0.4606819600000000  0.1053570600000000   0.9177359899999999  0.6627904800000000  0.7067822400000000vasp-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     3 0.000 0.000 0.000