# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f88608b7-9004-4275-a064-cc08981c28ce/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 Na4As2O7 / C2/c (15) / materials id 27197](https://mdr.nims.go.jp/datasets/9e147502-b436-42c0-b79b-3347703058cc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  56</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 Na As O   1.0     5.9764077300000000    0.0000000000000000   -0.0098067100000000     0.0000000000000000   10.1268785399999999    0.0000000000000000    -0.5911086100000000    0.0000000000000000   12.2952865100000004 Na As O  16   8  28Direct   0.3433645500000000  0.3233534200000000  0.1282497900000000   0.6566354500000000  0.3233534200000000  0.3717502100000000   0.6566354500000000  0.6766465800000000  0.8717502100000000   0.3433645500000000  0.6766465800000000  0.6282497899999999   0.3090699200000000  0.9880053800000000  0.0959905700000000   0.6909300800000000  0.9880053800000000  0.4040094300000000   0.6909300800000000  0.0119946200000000  0.9040094300000000   0.3090699200000000  0.0119946200000000  0.5959905700000000   0.8433645500000000  0.8233534200000000  0.1282497900000000   0.1566354500000000  0.8233534200000000  0.3717502100000000   0.1566354500000000  0.1766465800000000  0.8717502100000000   0.8433645500000000  0.1766465800000000  0.6282497899999999   0.8090699200000000  0.4880053800000000  0.0959905700000000   0.1909300800000000  0.4880053800000000  0.4040094300000000   0.1909300800000000  0.5119946200000001  0.9040094300000000   0.8090699200000000  0.5119946200000001  0.5959905700000000   0.6439116499999999  0.6531831400000000  0.3616550600000000   0.3560883500000000  0.6531831400000000  0.1383449400000000   0.3560883500000000  0.3468168600000000  0.6383449400000001   0.6439116499999999  0.3468168600000000  0.8616550600000000   0.1439116500000000  0.1531831400000000  0.3616550600000000   0.8560883500000001  0.1531831400000000  0.1383449400000000   0.8560883500000001  0.8468168600000000  0.6383449400000001   0.1439116500000000  0.8468168600000000  0.8616550600000000   0.5000000000000000  0.5660307700000000  0.2500000000000000   0.5000000000000000  0.4339692300000000  0.7500000000000000   0.4340708600000000  0.6792317299999999  0.4443083800000000   0.5659291399999999  0.6792317299999999  0.0556916200000000   0.5659291399999999  0.3207682700000000  0.5556916199999999   0.4340708600000000  0.3207682700000000  0.9443083800000001   0.3222357300000000  0.0358508800000000  0.4068181500000000   0.6777642699999999  0.0358508800000000  0.0931818500000000   0.6777642699999999  0.9641491200000000  0.5931818500000000   0.3222357300000000  0.9641491200000000  0.9068181500000000   0.7656032200000000  0.7890775500000000  0.3143167200000000   0.2343967800000000  0.7890775500000000  0.1856832800000000   0.2343967800000000  0.2109224500000000  0.6856832800000000   0.7656032200000000  0.2109224500000000  0.8143167200000000   0.0000000000000000  0.0660307700000000  0.2500000000000000   0.0000000000000000  0.9339692300000000  0.7500000000000000   0.9340708600000001  0.1792317300000000  0.4443083800000000   0.0659291400000000  0.1792317300000000  0.0556916200000000   0.0659291400000000  0.8207682700000000  0.5556916199999999   0.9340708600000001  0.8207682700000000  0.9443083800000001   0.8222357300000001  0.5358508799999999  0.4068181500000000   0.1777642700000000  0.5358508799999999  0.0931818500000000   0.1777642700000000  0.4641491200000000  0.5931818500000000   0.8222357300000001  0.4641491200000000  0.9068181500000000   0.2656032200000000  0.2890775500000000  0.3143167200000000   0.7343967800000000  0.2890775500000000  0.1856832800000000   0.7343967800000000  0.7109224500000000  0.6856832800000000   0.2656032200000000  0.7109224500000000  0.8143167200000000vasp-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