# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1840c41c-234b-4237-8ce7-151a9154ef58/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 Na3Sb3(AsO7)2 / P2_1/c (14) / materials id 556577](https://mdr.nims.go.jp/datasets/dd569603-1e19-4e07-9b02-9527314362bb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</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 Sb As O   1.0     6.4780815000000000    0.0000000000000000   -0.0157568900000000     0.0000000000000000    7.3090317000000002    0.0000000000000000    -3.7308534700000000    0.0000000000000000   12.0185569399999999 Na Sb As O   6   6   4  28Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.9641821000000000  0.2890812800000000  0.0677743500000000   0.0358179000000000  0.7109187200000000  0.9322256500000000   0.9641821000000000  0.2109187200000000  0.5677743500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0358179000000000  0.7890812800000000  0.4322256500000000   0.4761157300000000  0.7588476399999999  0.2465482800000000   0.4761157300000000  0.7411523600000001  0.7465482800000001   0.5238842699999999  0.2411523600000000  0.7534517199999999   0.5238842699999999  0.2588476400000000  0.2534517200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0844888000000000  0.2350019300000000  0.8391942999999999   0.0844888000000000  0.2649980700000000  0.3391943000000000   0.9155112000000000  0.7350019300000000  0.6608057000000001   0.9155112000000000  0.7649980700000000  0.1608057000000000   0.5718129500000000  0.0049559200000000  0.3036207200000000   0.1828897200000000  0.4693225300000000  0.4053835200000000   0.7945257999999999  0.7222311100000001  0.2618926000000000   0.8906084400000001  0.9023005500000000  0.5704825700000000   0.8307119000000001  0.1873725200000000  0.7545344600000000   0.4635657500000000  0.2047014600000000  0.0938961800000000   0.1828897200000000  0.0306774700000000  0.9053835200000000   0.8171102800000000  0.9693225300000000  0.0946164800000000   0.1093915600000000  0.4023005500000000  0.9295174300000000   0.6041217999999999  0.1907173400000000  0.9166789900000000   0.1692881000000000  0.6873725200000000  0.7454655400000000   0.8307119000000001  0.3126274800000000  0.2545344600000000   0.2054742000000000  0.2222311100000000  0.2381074000000000   0.1093915600000000  0.0976994500000000  0.4295174300000000   0.4281870500000000  0.9950440800000000  0.6963792799999999   0.8171102800000000  0.5306774700000000  0.5946164800000000   0.5364342500000000  0.7952985400000000  0.9061038200000000   0.4281870500000000  0.5049559200000000  0.1963792800000000   0.6041217999999999  0.3092826600000000  0.4166789900000000   0.8906084400000001  0.5976994500000000  0.0704825700000000   0.7945257999999999  0.7777688899999999  0.7618926000000000   0.3958782000000000  0.6907173400000000  0.5833210099999999   0.2054742000000000  0.2777688900000000  0.7381074000000001   0.5364342500000000  0.7047014600000000  0.4061038200000000   0.5718129500000000  0.4950440800000000  0.8036207200000001   0.4635657500000000  0.2952985400000000  0.5938961800000000   0.3958782000000000  0.8092826600000000  0.0833210100000000   0.1692881000000000  0.8126274800000000  0.2454655400000000vasp-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     3     2 0.000 0.000 0.000