# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1f0f965-6e66-43af-bf83-b147a8a3bc7b/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 NaPr2OsO6 / P2_1/c (14) / materials id 20009](https://mdr.nims.go.jp/datasets/1d84dc8b-c175-4738-8bc7-d3eee19d6d89)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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>Pr</c><c>    140.90700000</c><c>     11.00000000</c><c>  PAW_PBE Pr_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 O Na Pr Os   1.0     5.4776645300000002    0.0000000000000000    0.0001138500000000     0.0000000000000000    5.9633019300000001    0.0000000000000000    -5.3502189299999996    0.0000000000000000    7.9191518099999998 O Na Pr Os  12   2   4   2Direct   0.2742486200000000  0.2818736600000000  0.4357880600000000   0.7257513799999999  0.7818736600000000  0.0642119400000000   0.7257513799999999  0.7181263400000000  0.5642119400000001   0.2742486200000000  0.2181263400000000  0.9357880600000000   0.3816361700000000  0.9572813100000001  0.2663655500000000   0.6183638300000001  0.4572813100000000  0.2336344500000000   0.6183638300000001  0.0427186900000000  0.7336344500000000   0.3816361700000000  0.5427186899999998  0.7663655500000000   0.1531282500000000  0.6753325200000000  0.9496754900000000   0.8468717500000000  0.1753325200000000  0.5503245100000000   0.8468717500000000  0.3246674800000000  0.0503245100000000   0.1531282500000000  0.8246674800000000  0.4496754900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2240735400000000  0.5763255000000000  0.2472824300000000   0.2240735400000000  0.9236745000000000  0.7472824300000001   0.7759264600000000  0.0763255000000000  0.2527175700000000   0.7759264600000000  0.4236745000000000  0.7527175699999999   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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