# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cc027f01-9def-48d0-bf85-42483bae1b1a/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 NaPH4O5 / Pna2_1 (33) / materials id 554288](https://mdr.nims.go.jp/datasets/a815c062-2831-4cf2-be1e-0cdbc64f8e31)

## 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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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 P H O   1.0     7.5471014900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.7245953800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4573315300000003 Na P H O   4   4  16  20Direct   0.0048563100000000  0.9850414400000000  0.9803956700000001   0.4951436900000000  0.4850414400000000  0.4803956700000000   0.5048563100000000  0.5149585600000000  0.9803956700000001   0.9951436900000000  0.0149585600000000  0.4803956700000000   0.8793756699999999  0.3791439200000000  0.7455247199999999   0.6206243300000001  0.8791439200000000  0.2455247200000000   0.3793756700000000  0.1208560800000000  0.7455247199999999   0.1206243300000000  0.6208560800000000  0.2455247200000000   0.6951992400000000  0.2276408900000000  0.2122454900000000   0.3048007600000000  0.7723591100000000  0.7122454899999999   0.2906503500000000  0.8429205900000000  0.3438861000000000   0.7906503499999999  0.6570794099999999  0.3438861000000000   0.7784114300000000  0.4113316400000000  0.2278121400000000   0.8048007600000000  0.7276408900000000  0.7122454899999999   0.7215885700000000  0.9113316400000000  0.7278121399999999   0.4477721200000000  0.0973209000000000  0.4602241100000000   0.2215885700000000  0.5886683600000000  0.7278121399999999   0.0522278800000000  0.5973208999999999  0.9602241100000000   0.1951992400000000  0.2723591100000000  0.2122454900000000   0.5522278800000000  0.9026791000000000  0.9602241100000000   0.2093496500000000  0.3429205900000000  0.8438861000000000   0.2784114300000000  0.0886683600000000  0.2278121400000000   0.7093496500000001  0.1570794100000000  0.8438861000000000   0.9477721200000000  0.4026791000000000  0.4602241100000000   0.2712596000000000  0.4931044800000000  0.2358230300000000   0.0694187800000000  0.6954303500000000  0.0548597000000000   0.6631245200000000  0.3528801300000000  0.2116521300000000   0.3347104100000000  0.2867306300000000  0.8584059200000000   0.7287404000000000  0.5068955200000000  0.7358230299999999   0.5506810000000000  0.0461220000000000  0.8294709800000000   0.8368754800000000  0.8528801300000000  0.7116521300000000   0.5694187800000000  0.8045696500000000  0.0548597000000000   0.3368754800000000  0.6471198700000000  0.7116521300000000   0.7712596000000000  0.0068955200000000  0.2358230300000000   0.4493190000000000  0.9538780000000000  0.3294709800000000   0.2287404000000000  0.9931044800000000  0.7358230299999999   0.0506810000000000  0.4538780000000000  0.8294709800000000   0.8347104100000000  0.2132693700000000  0.8584059200000000   0.4305812200000000  0.1954303500000000  0.5548597000000000   0.6652895900000000  0.7132693700000000  0.3584059200000000   0.9305812200000000  0.3045696500000000  0.5548597000000000   0.1631245200000000  0.1471198700000000  0.2116521300000000   0.1652895900000000  0.7867306300000000  0.3584059200000000   0.9493190000000000  0.5461220000000000  0.3294709800000000vasp-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