# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1cefd4ec-50dc-4972-98d0-2763812e3c13/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 Na2PHO4 / P2_1/c (14) / materials id 703305](https://mdr.nims.go.jp/datasets/4338a862-ecb1-4583-8e5d-ffd61b76e740)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  64</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     5.4451651700000001    0.0000000000000000   -0.0095010600000000     0.0000000000000000    6.8216341199999997    0.0000000000000000    -4.8757024199999996    0.0000000000000000    9.8464841900000000 Na P H O   8   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.1098900600000000  0.2589223100000000  0.1108917900000000   0.8901099400000000  0.7589223100000000  0.3891082100000000   0.8901099400000000  0.7410776900000000  0.8891082100000000   0.1098900600000000  0.2410776900000000  0.6108917899999999   0.8329245400000000  0.2487591400000000  0.3085478600000000   0.1670754600000000  0.7487591400000000  0.1914521400000000   0.1670754600000000  0.7512408600000000  0.6914521400000000   0.8329245400000000  0.2512408600000000  0.8085478600000000   0.4770828200000000  0.9968164100000000  0.2426349400000000   0.5229171800000000  0.4968164100000000  0.2573650600000000   0.5229171800000000  0.0031835900000000  0.7573650600000000   0.4770828200000000  0.5031835900000000  0.7426349400000001   0.1411014200000000  0.2532850300000000  0.3987364100000000   0.8588985800000000  0.7532850300000000  0.1012635900000000   0.8588985800000000  0.7467149700000000  0.6012635900000001   0.1411014200000000  0.2467149700000000  0.8987364100000000   0.7407105800000000  0.2498146600000000  0.1551782400000000   0.2592894200000000  0.7498146600000000  0.3448217600000000   0.2592894200000000  0.7501853400000000  0.8448217600000000   0.7407105800000000  0.2501853400000000  0.6551782400000000   0.7024931900000000  0.0703958200000000  0.3483257800000000   0.2975068100000000  0.5703958200000000  0.1516742200000000   0.2975068100000000  0.9296041800000000  0.6516742200000001   0.7024931900000000  0.4296041800000000  0.8483257800000000   0.7069225800000001  0.0589307100000000  0.8444687900000000   0.2930774200000000  0.5589307100000001  0.6555312099999999   0.2930774200000000  0.9410692899999999  0.1555312100000000   0.7069225800000001  0.4410692900000000  0.3444687900000000vasp-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     4     3     2 0.000 0.000 0.000