# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e74f873f-5b4b-4fa7-b9ee-01019ac1bd83/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 Na2TeSe3 / C2/c (15) / materials id 573581](https://mdr.nims.go.jp/datasets/6f38d04d-722d-4dc6-884f-9dde0aba81c0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Se   1.0    21.3561758600000005    0.0000000000000000   -0.0255630600000000     0.0000000000000000    5.7973842600000003    0.0000000000000000    -6.1202013199999996    0.0000000000000000   10.2361454500000004 Na Te Se  16   8  24Direct   0.7532336400000000  0.9927736400000000  0.1259331600000000   0.9272980600000000  0.5251062600000000  0.8076699300000000   0.2532336400000000  0.5072263600000000  0.6259331600000000   0.7467663600000001  0.4927736400000000  0.3740668400000000   0.0727019400000000  0.5251062600000000  0.6923300700000000   0.2467663600000000  0.0072263600000000  0.8740668400000000   0.9272980600000000  0.4748937400000000  0.3076699300000000   0.0727019400000000  0.4748937400000000  0.1923300700000000   0.2532336400000000  0.4927736400000000  0.1259331600000000   0.4272980600000000  0.0251062600000000  0.8076699300000000   0.7532336400000000  0.0072263600000000  0.6259331600000000   0.2467663600000000  0.9927736400000000  0.3740668400000000   0.5727019400000000  0.0251062600000000  0.6923300700000000   0.7467663600000001  0.5072263600000000  0.8740668400000000   0.4272980600000000  0.9748937400000000  0.3076699300000000   0.5727019400000000  0.9748937400000000  0.1923300700000000   0.3949204900000000  0.5382486799999999  0.9951212800000000   0.6050795099999999  0.4617513200000000  0.0048787200000000   0.1050795100000000  0.0382486800000000  0.5048787200000000   0.8949204900000000  0.9617513200000000  0.4951212800000000   0.8949204900000000  0.0382486800000000  0.9951212800000000   0.1050795100000000  0.9617513200000000  0.0048787200000000   0.6050795099999999  0.5382486799999999  0.5048787200000000   0.3949204900000000  0.4617513200000000  0.4951212800000000   0.7579913100000000  0.9934876400000000  0.3817212900000000   0.9107846700000000  0.4753623400000000  0.0434064200000000   0.2420086900000000  0.0065123600000000  0.6182787100000000   0.0892153300000000  0.5246376600000000  0.9565935800000001   0.0809964600000000  0.9753243200000000  0.1924146300000000   0.2579913100000000  0.5065123600000000  0.8817212900000000   0.9107846700000000  0.5246376600000000  0.5434064199999999   0.0892153300000000  0.4753623400000000  0.4565935800000000   0.0809964600000000  0.0246756800000000  0.6924146300000000   0.7420086900000000  0.4934876400000000  0.1182787100000000   0.9190035400000000  0.0246756800000000  0.8075853700000000   0.9190035400000000  0.9753243200000000  0.3075853700000000   0.2579913100000000  0.4934876400000000  0.3817212900000000   0.4107846700000000  0.9753623400000000  0.0434064200000000   0.7420086900000000  0.5065123600000000  0.6182787100000000   0.5892153300000000  0.0246376600000000  0.9565935800000001   0.5809964599999999  0.4753243200000000  0.1924146300000000   0.7579913100000000  0.0065123600000000  0.8817212900000000   0.4107846700000000  0.0246376600000000  0.5434064199999999   0.5892153300000000  0.9753623400000000  0.4565935800000000   0.5809964599999999  0.5246756800000000  0.6924146300000000   0.2420086900000000  0.9934876400000000  0.1182787100000000   0.4190035400000000  0.5246756800000000  0.8075853700000000   0.4190035400000000  0.4753243200000000  0.3075853700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     1     3     2 0.000 0.000 0.000