# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b481fc77-ef70-4e9b-a802-f73805699970/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 NaSr3NbO6 / R-3c (167) / materials id 6361](https://mdr.nims.go.jp/datasets/f27fd1be-636a-4c09-8c28-6e928dbbd6a3)

## 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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 O Na Sr Nb   1.0     9.7496409600000007    0.0000000000000000    0.0000000000000000    -4.8748204800000003    8.4434367600000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5862505900000006 O Na Sr Nb  36   6  18   6Direct   0.4885585700000000  0.8481272600000000  0.5665654300000000   0.3595687000000000  0.5114414300000000  0.5665654300000000   0.1518727400000000  0.6404312999999999  0.5665654300000000   0.1814606000000000  0.1552252300000000  0.6001012299999999   0.9737646300000000  0.8185394000000000  0.6001012299999999   0.8447747700000000  0.0262353700000000  0.6001012299999999   0.5114414300000000  0.1518727400000000  0.4334345700000000   0.6404312999999999  0.4885585700000000  0.4334345700000000   0.8481272600000000  0.3595687000000000  0.4334345700000000   0.8185394000000000  0.8447747700000000  0.3998987700000000   0.1552252300000000  0.9737646300000000  0.3998987700000000   0.0262353700000000  0.1814606000000000  0.3998987700000000   0.1552252300000000  0.1814606000000000  0.8998987700000000   0.0262353700000000  0.8447747700000000  0.8998987700000000   0.8185394000000000  0.9737646300000000  0.8998987700000000   0.8481272600000000  0.4885585700000000  0.9334345700000000   0.6404312999999999  0.1518727400000000  0.9334345700000000   0.5114414300000000  0.3595687000000000  0.9334345700000000   0.1781081000000000  0.4852060700000000  0.7667679000000001   0.3070979700000000  0.8218919000000000  0.7667679000000001   0.5147939300000000  0.6929020299999999  0.7667679000000001   0.4852060700000000  0.1781081000000000  0.7332320999999999   0.8218919000000000  0.3070979700000000  0.7332320999999999   0.6929020299999999  0.5147939300000000  0.7332320999999999   0.8218919000000000  0.5147939300000000  0.2332321000000000   0.6929020299999999  0.1781081000000000  0.2332321000000000   0.4852060700000000  0.3070979700000000  0.2332321000000000   0.5147939300000000  0.8218919000000000  0.2667679000000000   0.3070979700000000  0.4852060700000000  0.2667679000000000   0.1781081000000000  0.6929020299999999  0.2667679000000000   0.8447747700000000  0.8185394000000000  0.1001012300000000   0.9737646300000000  0.1552252300000000  0.1001012300000000   0.1814606000000000  0.0262353700000000  0.1001012300000000   0.1518727400000000  0.5114414300000000  0.0665654300000000   0.4885585700000000  0.6404312999999999  0.0665654300000000   0.3595687000000000  0.8481272600000000  0.0665654300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.6859721900000000  0.0193055200000000  0.4166666700000000   0.3333333300000000  0.3140278100000000  0.4166666700000000   0.9806944800000000  0.6666666700000000  0.4166666700000000   0.3140278100000000  0.9806944800000000  0.5833333300000000   0.6666666700000000  0.6859721900000000  0.5833333300000000   0.0193055200000000  0.3333333300000000  0.5833333300000000   0.3526388600000000  0.3526388600000000  0.7500000000000000   0.0000000000000000  0.6473611400000000  0.7500000000000000   0.6473611400000000  0.0000000000000000  0.7500000000000000   0.9806944800000000  0.3140278100000000  0.9166666700000000   0.3333333300000000  0.0193055200000000  0.9166666700000000   0.6859721900000000  0.6666666700000000  0.9166666700000000   0.0193055200000000  0.6859721900000000  0.0833333300000000   0.6666666700000000  0.9806944800000000  0.0833333300000000   0.3140278100000000  0.3333333300000000  0.0833333300000000   0.6473611400000000  0.6473611400000000  0.2500000000000000   0.0000000000000000  0.3526388600000000  0.2500000000000000   0.3526388600000000  0.0000000000000000  0.2500000000000000   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