# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7bcd44f0-19be-4a66-8fb0-e08c5d4fcdad/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 Na4Zr2(SiO4)3 / R3c (161) / materials id 555472](https://mdr.nims.go.jp/datasets/c883d471-ea41-4253-8863-e5d29cebabff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 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>  12</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  18</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  72</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 Zr Si O   1.0     9.2368084100000001    0.0000000000000000    0.0000000000000000    -4.6184041999999996    7.9993107300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.0293874199999991 Na Zr Si O  24  12  18  72Direct   0.0000018000000000  0.3668052800000000  0.2516708800000000   0.6666684700000001  0.9665298700000000  0.0850042100000000   0.3668034600000000  0.9999981999999999  0.2516708800000000   0.2998613800000000  0.3333315300000000  0.0850042100000000   0.6331947200000000  0.6331965399999999  0.2516708800000000   0.3333333300000000  0.6666666700000000  0.1683498500000000   0.0334701300000000  0.7001386199999999  0.0850042100000000   0.3333333300000000  0.6666666700000000  0.6683498500000000   0.6666684700000001  0.7001386199999999  0.5850042100000000   0.3333351300000000  0.2998632000000000  0.4183375500000000   0.0334701300000000  0.3333315300000000  0.5850042100000000   0.9665280500000000  0.6666648700000000  0.4183375500000000   0.2998613800000000  0.9665298700000000  0.5850042100000000   0.0000000000000000  0.0000000000000000  0.5016831800000000   0.7001368000000000  0.0334719500000000  0.4183375500000000   0.0000000000000000  0.0000000000000000  0.0016831800000000   0.3333351300000000  0.0334719500000000  0.9183375499999999   0.0000018000000000  0.6331965399999999  0.7516708800000000   0.7001368000000000  0.6666648700000000  0.9183375499999999   0.6331947200000000  0.9999981999999999  0.7516708800000000   0.9665280500000000  0.2998632000000000  0.9183375499999999   0.6666666700000000  0.3333333300000000  0.8350165100000000   0.3668034600000000  0.3668052800000000  0.7516708800000000   0.6666666700000000  0.3333333300000000  0.3350165100000000   0.3333333300000000  0.6666666700000000  0.0224827100000000   0.3333333300000000  0.6666666700000000  0.8142165800000000   0.3333333300000000  0.6666666700000000  0.5224827100000000   0.3333333300000000  0.6666666700000000  0.3142165800000000   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0.6450055500000000   0.5203978300000001  0.8661011199999999  0.8583621299999999   0.6846417499999999  0.5172089000000000  0.7518711700000000   0.1994446700000000  0.0123714600000000  0.8116722100000000   0.3153629100000000  0.8325733900000000  0.7514914000000000   0.6790366200000000  0.5327677900000001  0.0250287900000000   0.5172104799999999  0.6846370900000001  0.7514914000000000   0.4795934500000000  0.3457048000000000  0.6450055500000000   0.8537311700000000  0.3209633800000000  0.0250287900000000   0.1674266100000000  0.4827895200000000  0.7514914000000000   0.8661113400000000  0.5204065500000000  0.6450055500000000   0.8129267800000000  0.8005553300000000  0.8116722100000000   0.5007599500000000  0.3513037500000000  0.9181580700000000   0.4672322100000000  0.1462688300000000  0.0250287900000000   0.8505438100000000  0.4992400500000000  0.9181580700000000   0.1659004700000000  0.1838755700000000  0.9185378300000000   0.3457032800000000  0.4796021700000000  0.8583621299999999vasp-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