# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/263d1386-40e8-47b0-ba33-2d13575ebde0/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 Na2TeO4 / P2_1/c (14) / materials id 560613](https://mdr.nims.go.jp/datasets/e5c6852e-59e6-49d0-aedc-548efc8e16b3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>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 Te O   1.0    10.6568160800000005    0.0000000000000000    0.0108797400000000     0.0000000000000000    5.1987613100000001    0.0000000000000000    -3.2271376500000000    0.0000000000000000   13.5098952699999995 Na Te O  16   8  32Direct   0.0431479300000000  0.8974326400000000  0.6867539800000000   0.4314306000000000  0.2507957100000000  0.6016544500000001   0.3544353700000000  0.7383724500000000  0.1963751900000000   0.6455646300000000  0.2616275500000000  0.8036248100000000   0.5685694000000000  0.7507957100000000  0.8983455500000000   0.3544353700000000  0.7616275500000000  0.6963751899999999   0.6455646300000000  0.2383724500000000  0.3036248100000000   0.0431479300000000  0.6025673600000000  0.1867539800000000   0.1289994300000000  0.2447060600000000  0.5329721400000000   0.9568520700000001  0.1025673600000000  0.3132460200000000   0.4314306000000000  0.2492042900000000  0.1016544500000000   0.9568520700000001  0.3974326400000000  0.8132460200000000   0.5685694000000000  0.7492042900000000  0.3983455500000000   0.1289994300000000  0.2552939400000000  0.0329721400000000   0.8710005700000000  0.7447060599999999  0.9670278600000000   0.8710005700000000  0.7552939400000001  0.4670278600000000   0.2913859600000000  0.2756528900000000  0.8163220700000000   0.7086140400000001  0.7243471100000001  0.1836779300000000   0.7086140400000001  0.7756528900000000  0.6836779300000000   0.2233842800000000  0.7239059600000000  0.4223019600000000   0.7766157200000000  0.2760940400000000  0.5776980400000000   0.7766157200000000  0.2239059600000000  0.0776980400000000   0.2233842800000000  0.7760940400000000  0.9223019600000000   0.2913859600000000  0.2243471100000000  0.3163220700000000   0.1843636300000000  0.9045728100000000  0.2862657300000000   0.2357014100000000  0.3625278700000000  0.1895243900000000   0.1384189600000000  0.4023316700000000  0.3553856300000000   0.6769837599999999  0.5490341100000000  0.0484435600000000   0.0683494100000000  0.6488236600000000  0.9417609400000000   0.3230162400000000  0.0490341100000000  0.4515564400000000   0.4430293800000000  0.4166452700000000  0.7952390499999999   0.7199125000000000  0.0813637400000000  0.9531326300000000   0.1384189600000000  0.0976683300000000  0.8553856300000000   0.7642985900000000  0.8625278700000000  0.3104756100000000   0.2800875000000000  0.9186362600000000  0.0468673700000000   0.3230162400000000  0.4509658900000000  0.9515564400000001   0.1843636300000000  0.5954271900000000  0.7862657300000000   0.7642985900000000  0.6374721300000000  0.8104756100000000   0.6296235500000000  0.4508503000000000  0.6229517800000000   0.7199125000000000  0.4186362600000000  0.4531326300000000   0.8156363700000000  0.4045728100000000  0.2137342700000000   0.6769837599999999  0.9509658900000000  0.5484435600000002   0.9316505900000001  0.1488236600000000  0.5582390600000000   0.3703764500000000  0.9508503000000000  0.8770482200000000   0.5569706200000000  0.5833547299999999  0.2047609500000000   0.8156363700000000  0.0954271900000000  0.7137342700000000   0.2800875000000000  0.5813637400000000  0.5468673700000000   0.8615810400000000  0.9023316700000000  0.1446143700000000   0.5569706200000000  0.9166452700000000  0.7047609500000001   0.0683494100000000  0.8511763400000000  0.4417609400000000   0.8615810400000000  0.5976683300000001  0.6446143700000000   0.9316505900000001  0.3511763400000000  0.0582390600000000   0.3703764500000000  0.5491497000000001  0.3770482200000000   0.6296235500000000  0.0491497000000000  0.1229517800000000   0.4430293800000000  0.0833547300000000  0.2952390500000000   0.2357014100000000  0.1374721300000000  0.6895243900000000vasp-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     4     1 0.000 0.000 0.000