# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8e37974d-ddb9-4664-9440-3aa23434e1d6/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 KH8N3 / C222_1 (20) / materials id 974267](https://mdr.nims.go.jp/datasets/eb9ac062-c62b-4962-9611-3377a6f59f55)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  64</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 H N   1.0     6.8818758700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.5842118900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.5583820099999999 K H N   4  32  12Direct   0.5000000000000000  0.0607187900000000  0.2500000000000000   0.5000000000000000  0.9392812100000000  0.7500000000000000   0.0000000000000000  0.5607187900000000  0.2500000000000000   0.0000000000000000  0.4392812100000000  0.7500000000000000   0.3699723200000000  0.3441168800000000  0.0252970900000000   0.7128928800000001  0.7123011200000000  0.0563623400000000   0.5849074599999999  0.5025777499999999  0.1224946500000000   0.2488507400000000  0.3339986000000000  0.2391947400000000   0.7511492600000000  0.3339986000000000  0.2608052600000000   0.4150925400000000  0.5025777499999999  0.3775053500000000   0.2871071200000000  0.7123011200000000  0.4436376600000000   0.6300276800000000  0.3441168800000000  0.4747029100000000   0.6300276800000000  0.6558831199999999  0.5252970900000000   0.2871071200000000  0.2876988800000000  0.5563623400000000   0.4150925400000000  0.4974222500000000  0.6224946499999999   0.7511492600000000  0.6660014000000001  0.7391947400000001   0.2488507400000000  0.6660014000000001  0.7608052600000000   0.5849074599999999  0.4974222500000000  0.8775053500000000   0.7128928800000001  0.2876988800000000  0.9436376600000000   0.3699723200000000  0.6558831199999999  0.9747029100000000   0.8699723200000000  0.8441168800000001  0.0252970900000000   0.2128928800000000  0.2123011200000000  0.0563623400000000   0.0849074600000000  0.0025777500000000  0.1224946500000000   0.7488507400000000  0.8339986000000000  0.2391947400000000   0.2511492600000000  0.8339986000000000  0.2608052600000000   0.9150925400000000  0.0025777500000000  0.3775053500000000   0.7871071199999999  0.2123011200000000  0.4436376600000000   0.1300276800000000  0.8441168800000001  0.4747029100000000   0.1300276800000000  0.1558831200000000  0.5252970900000000   0.7871071199999999  0.7876988800000000  0.5563623400000000   0.9150925400000000  0.9974222500000000  0.6224946499999999   0.2511492600000000  0.1660014000000000  0.7391947400000001   0.7488507400000000  0.1660014000000000  0.7608052600000000   0.0849074600000000  0.9974222500000000  0.8775053500000000   0.2128928800000000  0.7876988800000000  0.9436376600000000   0.8699723200000000  0.1558831200000000  0.9747029100000000   0.6794285200000000  0.5000000000000000  0.0000000000000000   0.2354578500000000  0.3189301100000000  0.0839097900000000   0.7645421500000000  0.3189301100000000  0.4160902100000000   0.3205714800000000  0.5000000000000000  0.5000000000000000   0.7645421500000000  0.6810698900000001  0.5839097900000000   0.2354578500000000  0.6810698900000001  0.9160902100000000   0.1794285200000000  0.0000000000000000  0.0000000000000000   0.7354578500000000  0.8189301099999999  0.0839097900000000   0.2645421500000000  0.8189301099999999  0.4160902100000000   0.8205714800000000  0.0000000000000000  0.5000000000000000   0.2645421500000000  0.1810698900000000  0.5839097900000000   0.7354578500000000  0.1810698900000000  0.9160902100000000vasp-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     2     3 0.000 0.000 0.000