# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b4d9770-221c-4c5c-aa16-8cafaa4e9d71/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 Nd3CuSnSe7 / P6_3 (173) / materials id 18303](https://mdr.nims.go.jp/datasets/4ffad6ba-b04b-433e-9951-98986f1a5fcc)

## 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>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  28</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>  12</c><c>Nd</c><c>    144.24000000</c><c>     11.00000000</c><c>  PAW_PBE Nd_3 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 Cu Se Sn Nd   1.0    10.4968786400000003   -0.0000000300000000    0.0000000000000000    -5.2484392900000003    9.0905635700000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1642364499999998 Cu Se Sn Nd   2  14   2   6Direct   0.0000000000000000  0.0000000000000000  0.4969717100000000   0.0000000000000000  0.0000000000000000  0.9969717100000000   0.4889833900000000  0.5705596700000000  0.2111509000000000   0.9184237200000001  0.4889833900000000  0.7111509000000000   0.5705596700000000  0.0815762800000000  0.7111509000000000   0.4294403300000000  0.9184237200000001  0.2111509000000000   0.3333333300000000  0.6666666700000000  0.7901013299999999   0.6666666700000000  0.3333333300000000  0.2901013300000000   0.0815762800000000  0.5110166100000000  0.2111509000000000   0.5110166100000000  0.4294403300000000  0.7111509000000000   0.2578120000000000  0.0998925500000000  0.9860398000000000   0.1579194400000000  0.2578120000000000  0.4860398000000000   0.0998925500000000  0.8420805600000000  0.4860398000000000   0.9001074500000000  0.1579194400000000  0.9860398000000000   0.8420805600000000  0.7421880000000001  0.9860398000000000   0.7421880000000001  0.9001074500000000  0.4860398000000000   0.6666666700000000  0.3333333300000000  0.8860672500000000   0.3333333300000000  0.6666666700000000  0.3860672500000000   0.6449576800000000  0.8648195700000000  0.9640958600000000   0.7801381100000000  0.6449576800000000  0.4640958600000000   0.8648195700000000  0.2198618900000000  0.4640958600000000   0.1351804300000000  0.7801381100000000  0.9640958600000000   0.2198618900000000  0.3550423200000000  0.9640958600000000   0.3550423200000000  0.1351804300000000  0.4640958600000000vasp-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