# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/346481fe-947a-41b0-b922-6f97b52baedb/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 Na3YCl6 / P2_1/c (14) / materials id 31362](https://mdr.nims.go.jp/datasets/205baa3e-d89c-4dfb-afac-42565d978da5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Na Cl Y   1.0     6.7678672100000004    0.0000000000000000    0.0283842500000000     0.0000000000000000    7.2435697200000000    0.0000000000000000    -6.6079462700000002    0.0000000000000000   10.0405348599999993 Na Cl Y   6  12   2Direct   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7083451800000000  0.0821718800000000  0.7387859299999999   0.2916548200000000  0.5821718800000000  0.7612140700000000   0.2916548200000000  0.9178281200000000  0.2612140700000000   0.7083451800000000  0.4178281200000000  0.2387859300000000   0.9041631999999999  0.0659675100000000  0.2602432100000000   0.7469501900000000  0.6970982800000001  0.4177697200000000   0.2530498100000000  0.1970982800000000  0.0822302800000000   0.2530498100000000  0.3029017200000000  0.5822302800000000   0.3805614700000000  0.6807989900000000  0.0651366400000000   0.6194385300000000  0.1807989900000000  0.4348633600000000   0.6194385300000000  0.3192010100000000  0.9348633600000000   0.3805614700000000  0.8192010100000000  0.5651366400000000   0.0958368000000000  0.9340324900000000  0.7397567899999999   0.9041631999999999  0.4340324900000000  0.7602432100000001   0.7469501900000000  0.8029017200000000  0.9177697200000000   0.0958368000000000  0.5659675100000000  0.2397567900000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     3     2 0.000 0.000 0.000