# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0df85cf6-a0e6-446f-9c5c-94179a066590/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 NaTiSe4 / P2_1/c (14) / materials id 28566](https://mdr.nims.go.jp/datasets/aae176c6-9eb4-45be-a38d-e39d134055dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </c></rc>    <rc><c>  64</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 Ti Se   1.0    12.7172980300000003    0.0000000000000000   -0.0244623100000000     0.0000000000000000    7.1932155000000000    0.0000000000000000    -3.6693248900000000    0.0000000000000000   12.3542417800000006 Na Ti Se   8   8  32Direct   0.6018915300000001  0.3141441400000000  0.3714583900000000   0.3981084700000000  0.8141441400000000  0.1285416100000000   0.3981084700000000  0.6858558600000000  0.6285416100000000   0.6018915300000001  0.1858558600000000  0.8714583900000000   0.9605035100000000  0.3333974300000000  0.3797033500000000   0.0394964900000000  0.8333974300000000  0.1202966500000000   0.0394964900000000  0.6666025700000000  0.6202966500000000   0.9605035100000000  0.1666025700000000  0.8797033500000000   0.2327373500000000  0.2735826400000000  0.1150648400000000   0.7672626499999999  0.7735826400000000  0.3849351600000000   0.7672626499999999  0.7264173600000000  0.8849351599999999   0.2327373500000000  0.2264173600000000  0.6150648400000001   0.2828696200000000  0.1989498200000000  0.8751201100000000   0.7171303800000000  0.6989498199999999  0.6248798900000000   0.7171303800000000  0.8010501800000001  0.1248798900000000   0.2828696200000000  0.3010501800000000  0.3751201100000000   0.1759710800000000  0.0126818900000000  0.9979595999999999   0.8240289199999999  0.5126818900000000  0.5020404000000001   0.8240289199999999  0.9873181100000000  0.0020404000000000   0.1759710800000000  0.4873181100000000  0.4979596000000000   0.1022385200000000  0.1870287100000000  0.2429010000000000   0.8977614800000000  0.6870287100000000  0.2570990000000000   0.8977614800000000  0.8129712900000000  0.7570990000000000   0.1022385200000000  0.3129712900000000  0.7429010000000000   0.2315707900000000  0.9945966899999999  0.4626332200000000   0.7684292100000000  0.4945966900000000  0.0373667800000000   0.7684292100000000  0.0054033100000000  0.5373667799999999   0.2315707900000000  0.5054033100000002  0.9626332200000000   0.0454851300000000  0.0836015700000000  0.6031306800000000   0.9545148700000000  0.5836015700000000  0.8968693200000000   0.9545148700000000  0.9163984300000000  0.3968693200000000   0.0454851300000000  0.4163984300000000  0.1031306800000000   0.4111335300000000  0.9157890600000000  0.9026040200000001   0.5888664699999999  0.4157890600000000  0.5973959799999999   0.5888664699999999  0.0842109400000000  0.0973959800000000   0.4111335300000000  0.5842109400000000  0.4026040200000000   0.2488696900000000  0.9169978400000000  0.7509160000000000   0.7511303100000000  0.4169978400000000  0.7490840000000001   0.7511303100000000  0.0830021600000000  0.2490840000000000   0.2488696900000000  0.5830021599999999  0.2509160000000000   0.3826192700000000  0.3715788400000000  0.7716159600000000   0.6173807300000000  0.8715788400000000  0.7283840400000000   0.6173807300000000  0.6284211600000000  0.2283840400000000   0.3826192700000000  0.1284211600000000  0.2716159600000000   0.4011283000000000  0.3555328100000000  0.0502926500000000   0.5988717000000000  0.8555328100000000  0.4497073500000000   0.5988717000000000  0.6444671900000001  0.9497073500000000   0.4011283000000000  0.1444671900000000  0.5502926500000000vasp-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     2     3     2 0.000 0.000 0.000