# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc79090d-83c5-4599-ab4b-307dde9778f8/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 Na2U2Si(O4F)2 / I4_1/amd (141) / materials id 560638](https://mdr.nims.go.jp/datasets/931b61c5-7920-447b-b883-4a3f7b2a59dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 F   1.0     6.9481349300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9481349300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.4275693899999986 Na U Si O F   8   8   4  32   8Direct   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.5000000000000000  0.3750000000000000   0.5000000000000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.5000000000000000  0.3750000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.0000000000000000  0.8750000000000000   0.0000000000000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.0000000000000000  0.8750000000000000   0.0000000000000000  0.0000000000000000  0.6724667000000000   0.0000000000000000  0.5000000000000000  0.5775333000000000   0.5000000000000000  0.0000000000000000  0.4224667000000000   0.5000000000000000  0.5000000000000000  0.8275333000000000   0.5000000000000000  0.5000000000000000  0.1724667000000000   0.5000000000000000  0.0000000000000000  0.0775333000000000   0.0000000000000000  0.5000000000000000  0.9224667000000000   0.0000000000000000  0.0000000000000000  0.3275333000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8222372000000000  0.0000000000000000  0.4419936800000000   0.0000000000000000  0.3222372000000000  0.6919936799999999   0.7358126700000001  0.0000000000000000  0.6706500900000000   0.5000000000000000  0.2358126700000000  0.8293499100000000   0.7358126700000001  0.5000000000000000  0.5793499100000000   0.0000000000000000  0.1777628000000000  0.5580063200000001   0.5000000000000000  0.7641873299999999  0.8293499100000000   0.1777628000000000  0.0000000000000000  0.4419936800000000   0.5000000000000000  0.7358126700000001  0.4206500900000000   0.0000000000000000  0.6777628000000000  0.6919936799999999   0.5000000000000000  0.2641873300000000  0.4206500900000000   0.8222372000000000  0.5000000000000000  0.8080063200000001   0.2641873300000000  0.0000000000000000  0.6706500900000000   0.1777628000000000  0.5000000000000000  0.8080063200000001   0.0000000000000000  0.8222372000000000  0.5580063200000001   0.2641873300000000  0.5000000000000000  0.5793499100000000   0.3222372000000000  0.5000000000000000  0.9419936799999999   0.5000000000000000  0.8222372000000000  0.1919936800000000   0.2358126700000000  0.5000000000000000  0.1706500900000000   0.0000000000000000  0.7358126700000001  0.3293499100000000   0.2358126700000000  0.0000000000000000  0.0793499100000000   0.5000000000000000  0.6777628000000000  0.0580063200000000   0.0000000000000000  0.2641873300000000  0.3293499100000000   0.6777628000000000  0.5000000000000000  0.9419936799999999   0.0000000000000000  0.2358126700000000  0.9206500900000000   0.5000000000000000  0.1777628000000000  0.1919936800000000   0.0000000000000000  0.7641873299999999  0.9206500900000000   0.3222372000000000  0.0000000000000000  0.3080063200000000   0.7641873299999999  0.5000000000000000  0.1706500900000000   0.6777628000000000  0.0000000000000000  0.3080063200000000   0.5000000000000000  0.3222372000000000  0.0580063200000000   0.7641873299999999  0.0000000000000000  0.0793499100000000   0.0000000000000000  0.5000000000000000  0.4590484100000000   0.5000000000000000  0.0000000000000000  0.5409515899999999   0.0000000000000000  0.0000000000000000  0.7909515900000000   0.5000000000000000  0.5000000000000000  0.7090484100000001   0.5000000000000000  0.0000000000000000  0.9590484100000000   0.0000000000000000  0.5000000000000000  0.0409515900000000   0.5000000000000000  0.5000000000000000  0.2909515900000000   0.0000000000000000  0.0000000000000000  0.2090484100000000vasp-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     1 0.000 0.000 0.000