# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c45aab74-1e20-43ca-8981-6b33597b55ef/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 Na6Zn3P4H6O19 / P2_13 (198) / materials id 24507](https://mdr.nims.go.jp/datasets/cbe50e61-53f9-4f39-bad1-4761e11b80d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  76</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 H O Na P Zn   1.0    11.9242125600000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9242125600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.9242125600000008 H O Na P Zn  24  76  24  16  12Direct   0.0491263000000000  0.6743543500000000  0.6154275400000000   0.6154275400000000  0.0491263000000000  0.6743543500000000   0.6743543500000000  0.6154275400000000  0.0491263000000000   0.8256456500000000  0.3845724600000000  0.5491263000000000   0.1154275400000000  0.4508737000000000  0.3256456500000000   0.3256456500000000  0.1154275400000000  0.4508737000000000   0.8845724600000000  0.9508737000000000  0.1743543500000000   0.3845724600000000  0.5491263000000000  0.8256456500000000   0.1743543500000000  0.8845724600000000  0.9508737000000000   0.5491263000000000  0.8256456500000000  0.3845724600000000   0.9508737000000000  0.1743543500000000  0.8845724600000000   0.4508737000000000  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0.4937927600000000  0.2524264700000000   0.1736535000000000  0.5062072399999999  0.7524264700000000   0.6736535000000000  0.9937927600000001  0.2475735300000000   0.9250242200000000  0.5105974400000000  0.2394894500000000   0.2394894500000000  0.9250242200000000  0.5105974400000000   0.5105974400000000  0.2394894500000000  0.9250242200000000   0.9894025600000000  0.7605105500000000  0.4250242200000000   0.7394894500000000  0.5749757799999999  0.4894025600000000   0.4894025600000000  0.7394894500000000  0.5749757799999999   0.2605105500000000  0.0749757800000000  0.0105974400000000   0.7605105500000000  0.4250242200000000  0.9894025600000000   0.0105974400000000  0.2605105500000000  0.0749757800000000   0.4250242200000000  0.9894025600000000  0.7605105500000000   0.0749757800000000  0.0105974400000000  0.2605105500000000   0.5749757799999999  0.4894025600000000  0.7394894500000000   0.0175827500000000  0.4824172500000000  0.5175827500000000   0.5175827500000000  0.0175827500000000  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0.5026371500000000  0.7415938700000000  0.8749586100000000   0.9973628500000000  0.2584061300000000  0.3749586100000000   0.2415938700000000  0.6250413900000000  0.4973628500000000   0.4973628500000000  0.2415938700000000  0.6250413900000000   0.7584061300000000  0.1250413900000000  0.0026371500000000   0.2584061300000000  0.3749586100000000  0.9973628500000000   0.0026371500000000  0.7584061300000000  0.1250413900000000   0.3749586100000000  0.9973628500000000  0.2584061300000000   0.1250413900000000  0.0026371500000000  0.7584061300000000   0.6250413900000000  0.4973628500000000  0.2415938700000000vasp-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     2 0.000 0.000 0.000