# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6af69827-d301-4870-b640-77e30959f209/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 NaSr3TaO6 / R-3c (167) / materials id 13042](https://mdr.nims.go.jp/datasets/c641b997-28dc-4348-8bfb-10cdee18693c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Sr Ta   1.0     9.7399339099999995    0.0000000000000000    0.0000000000000000    -4.8699669600000002    8.4350301999999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5735414300000006 O Na Sr Ta  36   6  18   6Direct   0.5124466100000000  0.1531611000000000  0.4327848300000000   0.8468389000000001  0.3592855100000000  0.4327848300000000   0.6407144900000000  0.4875533900000000  0.4327848300000000   0.8198277700000001  0.8457799500000001  0.4005485100000000   0.1542200500000000  0.9740478200000000  0.4005485100000000   0.0259521800000000  0.1801722300000000  0.4005485100000000   0.4875533900000000  0.8468389000000001  0.5672151700000000   0.1531611000000000  0.6407144900000000  0.5672151700000000   0.3592855100000000  0.5124466100000000  0.5672151700000000   0.1801722300000000  0.1542200500000000  0.5994514900000000   0.9740478200000000  0.8198277700000001  0.5994514900000000   0.8457799500000001  0.0259521800000000  0.5994514900000000   0.1791132800000000  0.4864944400000000  0.7661181600000000   0.5135055600000000  0.6926188400000000  0.7661181600000000   0.3073811600000000  0.8208867200000000  0.7661181600000000   0.4864944400000000  0.1791132800000000  0.7338818400000000   0.8208867200000000  0.3073811600000000  0.7338818400000000   0.6926188400000000  0.5135055600000000  0.7338818400000000   0.1542200500000000  0.1801722300000000  0.9005485100000000   0.8198277700000001  0.9740478200000000  0.9005485100000000   0.0259521800000000  0.8457799500000001  0.9005485100000000   0.8468389000000001  0.4875533900000000  0.9327848300000000   0.6407144900000000  0.1531611000000000  0.9327848300000000   0.5124466100000000  0.3592855100000000  0.9327848300000000   0.8457799500000001  0.8198277700000001  0.0994514900000000   0.1801722300000000  0.0259521800000000  0.0994514900000000   0.9740478200000000  0.1542200500000000  0.0994514900000000   0.1531611000000000  0.5124466100000000  0.0672151700000000   0.4875533900000000  0.6407144900000000  0.0672151700000000   0.3592855100000000  0.8468389000000001  0.0672151700000000   0.8208867200000000  0.5135055600000000  0.2338818400000000   0.4864944400000000  0.3073811600000000  0.2338818400000000   0.6926188400000000  0.1791132800000000  0.2338818400000000   0.5135055600000000  0.8208867200000000  0.2661181600000000   0.3073811600000000  0.4864944400000000  0.2661181600000000   0.1791132800000000  0.6926188400000000  0.2661181600000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6846376300000000  0.5833333300000000   0.3153623700000000  0.9820290400000000  0.5833333300000000   0.0179709600000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.3153623700000000  0.4166666700000000   0.6846376300000000  0.0179709600000000  0.4166666700000000   0.9820290400000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0179709600000000  0.9166666700000000   0.9820290400000000  0.3153623700000000  0.9166666700000000   0.6846376300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.6486957000000000  0.7500000000000000   0.3513043000000000  0.3513043000000000  0.7500000000000000   0.6486957000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3513043000000000  0.2500000000000000   0.6486957000000000  0.6486957000000000  0.2500000000000000   0.3513043000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.9820290400000000  0.0833333300000000   0.0179709600000000  0.6846376300000000  0.0833333300000000   0.3153623700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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