# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8fb94c83-d86e-4d96-a23d-a1f28de5845d/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 Na6Sn2Se7 / C2/c (15) / materials id 16889](https://mdr.nims.go.jp/datasets/4e917824-5168-462b-a06c-3783757553ca)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  56</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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 Se Sn   1.0     9.5551461399999997    0.0000000000000000   -0.0041070400000000     0.0000000000000000   11.1755341000000001    0.0000000000000000    -3.9581739699999998    0.0000000000000000   15.4608865200000007 Na Se Sn  24  28   8Direct   0.5000000000000000  0.9246222300000000  0.7500000000000000   0.3895691900000000  0.6438862400000001  0.4259345200000000   0.6104308100000000  0.6438862400000001  0.0740654800000000   0.7237891200000000  0.2287170200000000  0.8609515400000000   0.2762108800000000  0.2287170200000000  0.6390484599999999   0.2762108800000000  0.7712829800000001  0.1390484600000000   0.7237891200000000  0.7712829800000001  0.3609515400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.6104308100000000  0.3561137600000000  0.5740654800000000   0.5000000000000000  0.0753777700000000  0.2500000000000000   0.3895691900000000  0.3561137600000000  0.9259345200000000   0.0000000000000000  0.4246222300000000  0.7500000000000000   0.8895691900000000  0.1438862400000000  0.4259345200000000   0.1104308100000000  0.1438862400000000  0.0740654800000000   0.2237891200000000  0.7287170199999999  0.8609515400000000   0.7762108800000000  0.7287170199999999  0.6390484599999999   0.7762108800000000  0.2712829800000000  0.1390484600000000   0.2237891200000000  0.2712829800000000  0.3609515400000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1104308100000000  0.8561137599999999  0.5740654800000000   0.0000000000000000  0.5753777700000000  0.2500000000000000   0.8895691900000000  0.8561137599999999  0.9259345200000000   0.4577673000000000  0.7741566500000000  0.6005973499999999   0.5000000000000000  0.4505020900000000  0.7500000000000000   0.5422327000000000  0.7741566500000000  0.8994026500000000   0.6115774100000000  0.8645096600000000  0.1807339100000000   0.4577673000000000  0.2258433500000000  0.1005973500000000   0.7996342200000000  0.9312144700000000  0.5172232200000000   0.2003657800000000  0.9312144700000000  0.9827767800000000   0.2003657800000000  0.0687855300000000  0.4827767800000000   0.7996342200000000  0.0687855300000000  0.0172232200000000   0.6115774100000000  0.1354903400000000  0.6807339100000001   0.3884225900000000  0.1354903400000000  0.8192660899999999   0.3884225900000000  0.8645096600000000  0.3192660900000000   0.5000000000000000  0.5494979099999999  0.2500000000000000   0.5422327000000000  0.2258433500000000  0.3994026500000000   0.9577673000000000  0.2741566500000000  0.6005973499999999   0.0000000000000000  0.9505020900000000  0.7500000000000000   0.0422327000000000  0.2741566500000000  0.8994026500000000   0.1115774100000000  0.3645096600000000  0.1807339100000000   0.9577673000000000  0.7258433500000000  0.1005973500000000   0.2996342200000000  0.4312144700000000  0.5172232200000000   0.7003657800000000  0.4312144700000000  0.9827767800000000   0.7003657800000000  0.5687855300000000  0.4827767800000000   0.2996342200000000  0.5687855300000000  0.0172232200000000   0.1115774100000000  0.6354903400000000  0.6807339100000001   0.8884225900000000  0.6354903400000000  0.8192660899999999   0.8884225900000000  0.3645096600000000  0.3192660900000000   0.0000000000000000  0.0494979100000000  0.2500000000000000   0.0422327000000000  0.7258433500000000  0.3994026500000000   0.8395292800000000  0.0871664100000000  0.6358349599999999   0.1604707200000000  0.0871664100000000  0.8641650400000001   0.8395292800000000  0.9128335900000000  0.1358349600000000   0.1604707200000000  0.9128335900000000  0.3641650400000000   0.3395292800000000  0.5871664100000000  0.6358349599999999   0.6604707200000000  0.5871664100000000  0.8641650400000001   0.3395292800000000  0.4128335900000000  0.1358349600000000   0.6604707200000000  0.4128335900000000  0.3641650400000000vasp-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     2     1 0.000 0.000 0.000