# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8643ea5d-c489-4750-a62e-5e6a866691f4/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 Mg4P6SN12 / I-43m (217) / materials id 6137](https://mdr.nims.go.jp/datasets/8aaae182-3454-4abd-aa47-626f90b60d89)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   2</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 = 525.107700     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 N Mg P S   1.0     8.2976601300000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2976601300000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2976601300000006 N Mg P S  24   8  12   2Direct   0.5829880199999999  0.1428504800000000  0.8571495200000000   0.8571495200000000  0.5829880199999999  0.1428504800000000   0.9170119800000001  0.3571495200000000  0.3571495200000000   0.1428504800000000  0.8571495200000000  0.5829880199999999   0.1428504800000000  0.5829880199999999  0.8571495200000000   0.3571495200000000  0.9170119800000001  0.3571495200000000   0.1428504800000000  0.4170119800000000  0.1428504800000000   0.3571495200000000  0.3571495200000000  0.9170119800000001   0.8571495200000000  0.1428504800000000  0.5829880199999999   0.4170119800000000  0.1428504800000000  0.1428504800000000   0.5829880199999999  0.8571495200000000  0.1428504800000000   0.1428504800000000  0.1428504800000000  0.4170119800000000   0.0829880200000000  0.6428504800000000  0.3571495200000000   0.3571495200000000  0.0829880200000000  0.6428504800000000   0.4170119800000000  0.8571495200000000  0.8571495200000000   0.6428504800000000  0.3571495200000000  0.0829880200000000   0.6428504800000000  0.0829880200000000  0.3571495200000000   0.8571495200000000  0.4170119800000000  0.8571495200000000   0.6428504800000000  0.9170119800000001  0.6428504800000000   0.8571495200000000  0.8571495200000000  0.4170119800000000   0.3571495200000000  0.6428504800000000  0.0829880200000000   0.9170119800000001  0.6428504800000000  0.6428504800000000   0.0829880200000000  0.3571495200000000  0.6428504800000000   0.6428504800000000  0.6428504800000000  0.9170119800000001   0.6707773400000000  0.3292226600000000  0.3292226600000000   0.3292226600000000  0.3292226600000000  0.6707773400000000   0.1707773400000000  0.1707773400000000  0.1707773400000000   0.3292226600000000  0.6707773400000000  0.3292226600000000   0.1707773400000000  0.8292226600000000  0.8292226600000000   0.8292226600000000  0.8292226600000000  0.1707773400000000   0.6707773400000000  0.6707773400000000  0.6707773400000000   0.8292226600000000  0.1707773400000000  0.8292226600000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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