# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d8b5878-11ad-41e4-a38e-ad6149aa70ed/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 LaH4S2NO8 / P2_1/m (11) / materials id 558126](https://mdr.nims.go.jp/datasets/98e32b5c-0ab7-41a4-b4d0-12127c8eff88)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>   8</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 La H S N O   1.0     7.0561162499999996    0.0000000000000000   -0.0145007700000000     0.0000000000000000    5.4363161399999997    0.0000000000000000    -1.3872487099999999    0.0000000000000000    9.1556999300000008 La H S N O   2   8   4   2  16Direct   0.8006826300000001  0.2500000000000000  0.7262662300000000   0.1993173700000000  0.7500000000000000  0.2737337700000000   0.8312169000000000  0.2500000000000000  0.1895008400000000   0.6158389700000000  0.0964628800000000  0.1641105800000000   0.1687831000000000  0.7500000000000000  0.8104991600000000   0.3126747000000000  0.7500000000000000  0.6787198200000000   0.3841610300000000  0.9035371200000000  0.8358894200000000   0.3841610300000000  0.5964628800000000  0.8358894200000000   0.6158389700000000  0.4035371200000000  0.1641105800000000   0.6873252999999999  0.2500000000000000  0.3212801800000000   0.2763052300000000  0.2500000000000000  0.5662540600000000   0.1929109400000000  0.2500000000000000  0.0716857800000000   0.8070890600000000  0.7500000000000000  0.9283142200000000   0.7236947700000000  0.7500000000000000  0.4337459400000000   0.3114098400000000  0.7500000000000000  0.7903655199999999   0.6885901600000000  0.2500000000000000  0.2096344800000000   0.9341412700000000  0.7500000000000000  0.0694044300000000   0.9054053000000000  0.7500000000000000  0.3725592200000000   0.4389211800000000  0.2500000000000000  0.6885513599999999   0.7141075000000000  0.9743537799999999  0.5227913600000000   0.3152338900000000  0.4740217900000000  0.0857138000000000   0.0945947000000000  0.2500000000000000  0.6274407799999999   0.2858925000000000  0.0256462200000000  0.4772086400000000   0.0807623800000000  0.2500000000000000  0.1974231500000000   0.6847661100000000  0.9740217900000000  0.9142862000000000   0.7141075000000000  0.5256462200000001  0.5227913600000000   0.0658587300000000  0.2500000000000000  0.9305955700000000   0.5610788200000000  0.7500000000000000  0.3114486400000000   0.2858925000000000  0.4743537800000000  0.4772086400000000   0.6847661100000000  0.5259782100000000  0.9142862000000000   0.9192376200000000  0.7500000000000000  0.8025768500000000   0.3152338900000000  0.0259782100000000  0.0857138000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     2 0.000 0.000 0.000