# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a718805-3297-46e8-b69f-7d8472bc9e7b/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 NaNb3(TeO4)4 / P2_1/m (11) / materials id 559336](https://mdr.nims.go.jp/datasets/98e80894-86eb-4228-bd5d-ac0fdb44dcd7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  64</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 Nb Te O   1.0     6.5571815100000004    0.0000000000000000    0.0225174200000000     0.0000000000000000    7.4492961600000003    0.0000000000000000    -2.9042172000000002    0.0000000000000000   13.8881564199999996 Na Nb Te O   2   6   8  32Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.9178285500000000  0.4998496600000000  0.2241090600000000   0.9178285500000000  0.0001503400000000  0.2241090600000000   0.0821714500000000  0.5001503400000000  0.7758909400000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0821714500000000  0.9998496600000000  0.7758909400000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.4983260300000000  0.7500000000000000  0.5015390800000000   0.4127532700000000  0.7500000000000000  0.2206839900000000   0.9533050100000000  0.2500000000000000  0.9986600400000000   0.4089094500000000  0.2500000000000000  0.2130233200000000   0.5016739700000000  0.2500000000000000  0.4984609200000000   0.0466949900000000  0.7500000000000000  0.0013399600000000   0.5910905500000000  0.7500000000000000  0.7869766800000000   0.5872467299999999  0.2500000000000000  0.7793160100000001   0.9842147200000000  0.7500000000000000  0.7624240900000000   0.6132491099999999  0.4367834500000000  0.2031137600000000   0.2197646100000000  0.5525868800000000  0.2171800600000000   0.7041164400000000  0.7500000000000000  0.9187567600000000   0.8507634900000001  0.7500000000000000  0.1850834500000000   0.6103693600000000  0.2500000000000000  0.6281468400000000   0.2958835600000000  0.2500000000000000  0.0812432400000000   0.2197646100000000  0.9474131200000000  0.2171800600000000   0.6478737100000000  0.2500000000000000  0.9235786400000000   0.0563443400000000  0.4654230900000000  0.6430446000000001   0.7802353900000000  0.0525868800000000  0.7828199400000000   0.1232992100000000  0.9432042200000000  0.9274425900000000   0.9436556600000000  0.9654230900000000  0.3569554000000000   0.3867508900000000  0.5632165499999999  0.7968862400000000   0.1492365100000000  0.2500000000000000  0.8149165500000000   0.0157852800000000  0.2500000000000000  0.2375759100000000   0.6132491099999999  0.0632165500000000  0.2031137600000000   0.9436556600000000  0.5345769100000000  0.3569554000000000   0.7013433300000000  0.5598805400000000  0.5001904700000002   0.8767007900000000  0.0567957800000000  0.0725574100000000   0.2986566700000000  0.0598805400000000  0.4998095300000000   0.3896306400000000  0.7500000000000000  0.3718531600000000   0.9116747300000000  0.2500000000000000  0.4811526000000000   0.1232992100000000  0.5567957800000001  0.9274425900000000   0.3521262900000000  0.7500000000000000  0.0764213600000000   0.7013433300000000  0.9401194600000000  0.5001904700000002   0.8767007900000000  0.4432042200000000  0.0725574100000000   0.2986566700000000  0.4401194600000000  0.4998095300000000   0.0883252700000000  0.7500000000000000  0.5188474000000001   0.3867508900000000  0.9367834500000000  0.7968862400000000   0.0563443400000000  0.0345769100000000  0.6430446000000001   0.7802353900000000  0.4474131200000000  0.7828199400000000vasp-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     1 0.000 0.000 0.000