# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ffc93fa6-7527-4164-ae86-026225b13b96/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 K3NO4 / Pnma (62) / materials id 28202](https://mdr.nims.go.jp/datasets/9bf47ed7-2fe6-421d-a276-ef6fa19dc12f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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 K N O   1.0    10.9156015600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9770290299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7376922099999996 K N O  12   4  16Direct   0.5681479700000001  0.7500000000000000  0.6259134000000000   0.9318520299999999  0.2500000000000000  0.1259134000000000   0.4318520300000000  0.2500000000000000  0.3740866000000000   0.0681479700000000  0.7500000000000000  0.8740866000000000   0.6440180099999999  0.9915996800000000  0.1749565400000000   0.8559819900000000  0.0084003200000000  0.6749565399999999   0.3559819900000000  0.4915996800000000  0.8250434600000001   0.1440180100000000  0.5084003200000000  0.3250434600000000   0.3559819900000000  0.0084003200000000  0.8250434600000001   0.1440180100000000  0.9915996800000000  0.3250434600000000   0.6440180099999999  0.5084003200000000  0.1749565400000000   0.8559819900000000  0.4915996800000000  0.6749565399999999   0.8843764700000000  0.7500000000000000  0.2865528000000000   0.6156235299999999  0.2500000000000000  0.7865527999999999   0.1156235300000000  0.2500000000000000  0.7134472000000001   0.3843764700000000  0.7500000000000000  0.2134472000000000   0.9798503400000000  0.7500000000000000  0.4491467900000000   0.5201496600000000  0.2500000000000000  0.9491467900000000   0.0201496600000000  0.2500000000000000  0.5508532100000000   0.4798503400000000  0.7500000000000000  0.0508532100000000   0.7732947000000000  0.7500000000000000  0.4057204800000000   0.7267053000000000  0.2500000000000000  0.9057204800000000   0.2267053000000000  0.2500000000000000  0.5942795200000000   0.2732947000000000  0.7500000000000000  0.0942795200000000   0.8928054100000000  0.8934466400000000  0.1497204900000000   0.6071945900000000  0.1065533600000000  0.6497204900000000   0.1071945900000000  0.3934466400000000  0.8502795100000000   0.3928054100000000  0.6065533599999999  0.3502795100000000   0.1071945900000000  0.1065533600000000  0.8502795100000000   0.3928054100000000  0.8934466400000000  0.3502795100000000   0.8928054100000000  0.6065533599999999  0.1497204900000000   0.6071945900000000  0.3934466400000000  0.6497204900000000vasp-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     3 0.000 0.000 0.000