# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/73ea845e-0fdf-45e5-bb0d-9bbaf549c0c1/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 KPO3 / P2_1/c (14) / materials id 557880](https://mdr.nims.go.jp/datasets/aa216be5-ad80-4016-83b0-592049b07426)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</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 P O   1.0     7.4189554800000002    0.0000000000000000    0.0024082400000000     0.0000000000000000   12.0739801900000003    0.0000000000000000    -5.0649049000000002    0.0000000000000000   10.8897164499999999 K P O  12  12  36Direct   0.8033663200000000  0.2446272000000000  0.8998920600000000   0.2701837500000000  0.4178890300000000  0.1202176300000000   0.5747030799999999  0.6418659600000001  0.4203089300000000   0.2701837500000000  0.0821109700000000  0.6202176300000000   0.4252969200000000  0.3581340400000000  0.5796910700000000   0.5747030799999999  0.8581340399999999  0.9203089300000000   0.7298162500000001  0.9178890300000000  0.3797823700000000   0.1966336800000000  0.7553728000000000  0.1001079400000000   0.1966336800000000  0.7446272000000000  0.6001079400000000   0.7298162500000001  0.5821109700000000  0.8797823700000000   0.8033663200000000  0.2553728000000000  0.3998920600000000   0.4252969200000000  0.1418659600000000  0.0796910700000000   0.8899828800000000  0.4446185400000000  0.6648541500000000   0.2164911000000000  0.5705795000000000  0.8445955300000000   0.1100171200000000  0.5553814600000000  0.3351458500000000   0.7512717600000001  0.6712252599999999  0.1779833300000000   0.8899828800000000  0.0553814600000000  0.1648541500000000   0.1100171200000000  0.9446185400000000  0.8351458500000000   0.7835089000000000  0.0705795000000000  0.6554044700000000   0.7835089000000000  0.4294205000000000  0.1554044700000000   0.2487282400000000  0.1712252600000000  0.3220166700000000   0.2164911000000000  0.9294205000000000  0.3445955300000000   0.7512717600000001  0.8287747400000001  0.6779833300000000   0.2487282400000000  0.3287747400000000  0.8220166700000000   0.7839220500000000  0.4261944600000000  0.7452474800000000   0.3936114700000000  0.2371051600000000  0.2926645600000000   0.3466099500000000  0.6597618500000000  0.8329117200000000   0.1833045600000000  0.2106051200000000  0.4172770000000000   0.2292251100000000  0.5492690900000000  0.4708814000000000   0.6533900500000001  0.3402381500000000  0.1670882800000000   0.7707748900000000  0.0492690900000000  0.0291186000000000   0.3936114700000000  0.2628948400000000  0.7926645600000000   0.8166954399999999  0.7106051200000000  0.0827230000000000   0.6063885300000000  0.7628948400000000  0.7073354400000000   0.9416715400000000  0.8491124300000000  0.8092371899999999   0.7707748900000000  0.4507309100000000  0.5291186000000000   0.1405441200000000  0.9230203600000000  0.4415894200000000   0.9416715400000000  0.6508875700000001  0.3092371900000000   0.0583284600000000  0.3491124300000000  0.6907628100000001   0.2160779500000000  0.5738055399999999  0.2547525200000000   0.1833045600000000  0.2893948800000000  0.9172770000000000   0.7839220500000000  0.0738055400000000  0.2452474800000000   0.9694572000000000  0.4456251500000000  0.2903072000000000   0.3365331600000000  0.0456661000000000  0.3551676300000000   0.8594558800000001  0.4230203600000000  0.0584105800000000   0.0305428000000000  0.9456251500000000  0.2096928000000000   0.3365331600000000  0.4543339000000000  0.8551676300000000   0.0583284600000000  0.1508875700000000  0.1907628100000000   0.6634668400000000  0.9543339000000000  0.6448323700000000   0.8594558800000001  0.0769796400000000  0.5584105800000000   0.9694572000000000  0.0543748500000000  0.7903072000000000   0.0305428000000000  0.5543748500000000  0.7096928000000000   0.2292251100000000  0.9507309100000000  0.9708814000000000   0.6533900500000001  0.1597618500000000  0.6670882800000000   0.2160779500000000  0.9261944600000001  0.7547525200000000   0.6063885300000000  0.7371051600000000  0.2073354400000000   0.3466099500000000  0.8402381500000000  0.3329117200000000   0.1405441200000000  0.5769796400000000  0.9415894200000000   0.6634668400000000  0.5456661000000000  0.1448323700000000   0.8166954399999999  0.7893948800000000  0.5827230000000000vasp-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     2 0.000 0.000 0.000