# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9a7a62f-fbba-4b68-b0fe-f8c8e578bccc/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 Nd3CuSnS7 / P6_3 (173) / materials id 560300](https://mdr.nims.go.jp/datasets/bd81ac88-d123-488c-a429-cb11c62a0ce2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 06Sep2000                </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  28</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Nd Cu Sn S   1.0    10.0628719899999997   -0.0000000400000000    0.0000000000000000    -5.0314359700000004    8.7147028100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9228620200000002 Nd Cu Sn S   6   2   2  14Direct   0.7777621100000001  0.6434587000000001  0.2542699600000000   0.8656966000000000  0.2222378900000000  0.2542699600000000   0.2222378900000000  0.3565413000000000  0.7542699600000000   0.6434587000000001  0.8656966000000000  0.7542699600000000   0.1343034000000000  0.7777621100000001  0.7542699600000000   0.3565413000000000  0.1343034000000000  0.2542699600000000   0.0000000000000000  0.0000000000000000  0.7169598699999999   0.0000000000000000  0.0000000000000000  0.2169598700000000   0.6666666700000000  0.3333333300000000  0.8288044400000000   0.3333333300000000  0.6666666700000000  0.3288044400000000   0.9141128000000001  0.4870379200000000  0.0013433700000000   0.9022899800000000  0.1566929300000000  0.7291013600000000   0.5129620800000000  0.4270748900000000  0.0013433700000000   0.7455970300000000  0.9022899800000000  0.2291013600000000   0.4270748900000000  0.9141128000000001  0.5013433700000001   0.0858872000000000  0.5129620800000000  0.5013433700000001   0.3333333300000000  0.6666666700000000  0.9320915900000000   0.6666666700000000  0.3333333300000000  0.4320915900000000   0.2544029700000000  0.0977100200000000  0.7291013600000000   0.0977100200000000  0.8433070700000000  0.2291013600000000   0.4870379200000000  0.5729251100000000  0.5013433700000001   0.1566929300000000  0.2544029700000000  0.2291013600000000   0.5729251100000000  0.0858872000000000  0.0013433700000000   0.8433070700000000  0.7455970300000000  0.7291013600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     3 0.000 0.000 0.000