# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ea2322f9-74d9-4054-a34a-8f309c06d31c/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 Na10SrSn12 / I-43m (217) / materials id 30253](https://mdr.nims.go.jp/datasets/e09d9c5e-23cf-4eee-9e69-946c2f3b1686)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   2</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</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 Sr Sn   1.0    11.1458214000000009    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1458214000000009    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1458214000000009 Na Sr Sn  20   2  24Direct   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.1935738900000000  0.1935738900000000  0.1935738900000000   0.6935738900000000  0.3064261100000000  0.3064261100000000   0.3064261100000000  0.3064261100000000  0.6935738900000000   0.8064261100000000  0.1935738900000000  0.8064261100000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.6935738900000000  0.6935738900000000  0.6935738900000000   0.1935738900000000  0.8064261100000000  0.8064261100000000   0.8064261100000000  0.8064261100000000  0.1935738900000000   0.3064261100000000  0.6935738900000000  0.3064261100000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.4080677600000000  0.2191563500000000  0.4080677600000000   0.0919322400000000  0.9080677600000000  0.2808436500000000   0.7808436500000000  0.4080677600000000  0.5919322400000000   0.7191563500000000  0.0919322400000000  0.0919322400000000   0.0919322400000000  0.0919322400000000  0.7191563500000000   0.4080677600000000  0.4080677600000000  0.2191563500000000   0.9080677600000000  0.0919322400000000  0.2808436500000000   0.7808436500000000  0.5919322400000000  0.4080677600000000   0.2191563500000000  0.4080677600000000  0.4080677600000000   0.9080677600000000  0.2808436500000000  0.0919322400000000   0.0919322400000000  0.2808436500000000  0.9080677600000000   0.0919322400000000  0.7191563500000000  0.0919322400000000   0.9080677600000000  0.7191563500000000  0.9080677600000000   0.5919322400000000  0.4080677600000000  0.7808436500000000   0.2808436500000000  0.9080677600000000  0.0919322400000000   0.2191563500000000  0.5919322400000000  0.5919322400000000   0.5919322400000000  0.5919322400000000  0.2191563500000000   0.9080677600000000  0.9080677600000000  0.7191563500000000   0.4080677600000000  0.5919322400000000  0.7808436500000000   0.2808436500000000  0.0919322400000000  0.9080677600000000   0.7191563500000000  0.9080677600000000  0.9080677600000000   0.4080677600000000  0.7808436500000000  0.5919322400000000   0.5919322400000000  0.7808436500000000  0.4080677600000000   0.5919322400000000  0.2191563500000000  0.5919322400000000vasp-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     2 0.000 0.000 0.000