# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ea5e601-1b7d-4f5a-bb0e-580cd55a8921/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 K3NaUC3O11 / P-62c (190) / materials id 557407](https://mdr.nims.go.jp/datasets/db38cb33-36fc-428e-ab16-15907b6f549b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  12</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  44</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 Na U C O   1.0     9.2666482200000004    0.0000000000000000    0.0000000000000000    -4.6333241200000002    8.0251527800000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2911318900000008 K Na U C O   6   2   2   6  22Direct   0.6997179700000000  0.6997179700000000  0.5000000000000000   0.6997179700000000  0.6997179700000000  0.0000000000000000   0.0000000000000000  0.3002820300000000  0.5000000000000000   0.3002820300000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.3002820300000000  0.0000000000000000   0.3002820300000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.3683265200000000  0.3561297500000000  0.7500000000000000   0.6316734800000000  0.9878032200000000  0.2500000000000000   0.6438702500000000  0.0121967800000000  0.7500000000000000   0.3561297500000000  0.3683265200000000  0.2500000000000000   0.0121967800000000  0.6438702500000000  0.2500000000000000   0.9878032200000000  0.6316734800000000  0.7500000000000000   0.5193667900000001  0.4868134400000000  0.7500000000000000   0.7614193499999999  0.1287648200000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.0282964900000000   0.1534167000000000  0.7861122500000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.5282964900000000   0.0325533500000000  0.5131865600000001  0.2500000000000000   0.8465833000000000  0.6326955500000000  0.7500000000000000   0.1287648200000000  0.7614193499999999  0.7500000000000000   0.2138877500000000  0.3673044500000000  0.2500000000000000   0.5131865600000001  0.0325533500000000  0.7500000000000000   0.4868134400000000  0.5193667900000001  0.2500000000000000   0.7861122500000000  0.1534167000000000  0.7500000000000000   0.4806332100000000  0.9674466500000000  0.2500000000000000   0.3673044500000000  0.2138877500000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.4717035100000000   0.6666666700000000  0.3333333300000000  0.9717035100000000   0.9674466500000000  0.4806332100000000  0.7500000000000000   0.6326955500000000  0.8465833000000000  0.2500000000000000   0.3673454700000000  0.2385806500000000  0.2500000000000000   0.2385806500000000  0.3673454700000000  0.7500000000000000   0.8712351800000000  0.6326545299999999  0.2500000000000000   0.6326545299999999  0.8712351800000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000