# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/05c33e36-4adc-4446-8b1f-9f58990449e0/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 Li3AsH36(SeN3)4 / I-43m (217) / materials id 866667](https://mdr.nims.go.jp/datasets/d395a24a-4d84-4026-a45d-5d8510e78baa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   2</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  72</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li As H Se N   1.0    10.2548002000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2548002000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2548002000000000 Li As H Se N   6   2  72   8  24Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0898639100000000  0.9101360900000000  0.7063095400000000   0.9101360900000000  0.0898639100000000  0.7063095400000000   0.0898639100000000  0.0898639100000000  0.2936904600000000   0.4101360900000000  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0.5898639100000000  0.4101360900000000  0.2063095400000000   0.4101360900000000  0.5898639100000000  0.2063095400000000   0.5898639100000000  0.5898639100000000  0.7936904600000000   0.9101360900000000  0.9101360900000000  0.2936904600000000   0.2063095400000000  0.5898639100000000  0.4101360900000000   0.4101360900000000  0.2063095400000000  0.5898639100000000   0.2936904600000000  0.9101360900000000  0.9101360900000000   0.5898639100000000  0.2063095400000000  0.4101360900000000   0.2063095400000000  0.4101360900000000  0.5898639100000000   0.5898639100000000  0.7936904600000000  0.5898639100000000   0.7936904600000000  0.5898639100000000  0.5898639100000000   0.9101360900000000  0.2936904600000000  0.9101360900000000   0.1068789800000000  0.7812183300000000  0.6120436700000000   0.3931210200000000  0.7187816700000000  0.1120436700000000   0.6068789800000001  0.7187816700000000  0.8879563300000000   0.8931210200000000  0.7812183300000000  0.3879563300000000   0.6120436700000000  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0.7187816700000000   0.8879563300000000  0.7187816700000000  0.6068789800000001   0.6068789800000001  0.8879563300000000  0.7187816700000000   0.3879563300000000  0.7812183300000000  0.8931210200000000   0.1309268600000000  0.1309268600000000  0.8690731400000000   0.3690731400000000  0.3690731400000000  0.3690731400000000   0.1309268600000000  0.8690731400000000  0.1309268600000000   0.8690731400000000  0.1309268600000000  0.1309268600000000   0.6309268600000000  0.6309268600000000  0.3690731400000000   0.8690731400000000  0.8690731400000000  0.8690731400000000   0.6309268600000000  0.3690731400000000  0.6309268600000000   0.3690731400000000  0.6309268600000000  0.6309268600000000   0.1194041900000000  0.8805958100000000  0.6143840500000000   0.8805958100000000  0.1194041900000000  0.6143840500000000   0.1194041900000000  0.1194041900000000  0.3856159500000000   0.3805958100000000  0.3805958100000000  0.8856159500000000   0.6143840500000000  0.1194041900000000  0.8805958100000000   0.8805958100000000  0.6143840500000000  0.1194041900000000   0.8856159500000000  0.3805958100000000  0.3805958100000000   0.1194041900000000  0.6143840500000000  0.8805958100000000   0.6143840500000000  0.8805958100000000  0.1194041900000000   0.1194041900000000  0.3856159500000000  0.1194041900000000   0.3856159500000000  0.1194041900000000  0.1194041900000000   0.3805958100000000  0.8856159500000000  0.3805958100000000   0.6194041900000000  0.3805958100000000  0.1143840500000000   0.3805958100000000  0.6194041900000000  0.1143840500000000   0.6194041900000000  0.6194041900000000  0.8856159500000000   0.8805958100000000  0.8805958100000000  0.3856159500000000   0.1143840500000000  0.6194041900000000  0.3805958100000000   0.3805958100000000  0.1143840500000000  0.6194041900000000   0.3856159500000000  0.8805958100000000  0.8805958100000000   0.6194041900000000  0.1143840500000000  0.3805958100000000   0.1143840500000000  0.3805958100000000  0.6194041900000000   0.6194041900000000  0.8856159500000000  0.6194041900000000   0.8856159500000000  0.6194041900000000  0.6194041900000000   0.8805958100000000  0.3856159500000000  0.8805958100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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