# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f284267c-443e-4132-b17c-8d90a35bdf6b/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 Na2USiO6 / I4_1/acd (142) / materials id 560004](https://mdr.nims.go.jp/datasets/c4156f6b-e59c-42a5-a143-ecf020b085fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </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>  96</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 Na U Si O   1.0    12.7036794799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.7036794799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.8689582199999997 Na U Si O  32  16  16  96Direct   0.6918813100000001  0.8081186900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.3081186900000000  0.6918813100000001  0.7500000000000000   0.8081186900000000  0.6918813100000001  0.0000000000000000   0.8081186900000000  0.3081186900000000  0.5000000000000000   0.1918813100000000  0.6918813100000001  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1918813100000000  0.8081186900000000  0.2500000000000000   0.8081186900000000  0.8081186900000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  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0.6219302200000000   0.6507343800000001  0.3308820000000000  0.1002680200000000vasp-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     1 0.000 0.000 0.000