# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f0a1ecf9-6fd2-4763-989c-f4d2eb8ea492/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 Na2PH11O8 / Pmn2_1 (31) / materials id 720570](https://mdr.nims.go.jp/datasets/923f3a34-aa95-4d7e-b8c7-f8ee9faa00ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  44</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  32</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 Na P H O   1.0     7.0983321799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3533272700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1106167100000004 Na P H O   4   2  22  16Direct   0.5000000000000000  0.4932238000000000  0.8525769800000000   0.0000000000000000  0.5067762000000000  0.3525769800000000   0.5000000000000000  0.5411577800000000  0.2683925000000000   0.0000000000000000  0.4588422200000000  0.7683925000000000   0.5000000000000000  0.1456468900000000  0.5018210900000000   0.0000000000000000  0.8543531100000000  0.0018210900000000   0.5000000000000000  0.0984868900000000  0.3493884400000000   0.0000000000000000  0.9015131100000000  0.8493884400000000   0.2947866000000000  0.7850816899999999  0.6413764300000000   0.7052134000000000  0.7850816899999999  0.6413764300000000   0.2052134000000000  0.2149183100000000  0.1413764300000000   0.7947866000000000  0.2149183100000000  0.1413764300000000   0.3393669100000000  0.5465108400000001  0.6052092000000000   0.6606330899999999  0.5465108400000001  0.6052092000000000   0.1606330900000000  0.4534891600000000  0.1052092000000000   0.8393669100000000  0.4534891600000000  0.1052092000000000   0.1133755700000000  0.1740645200000000  0.5431967400000000   0.8866244300000000  0.1740645200000000  0.5431967400000000   0.3866244300000000  0.8259354800000001  0.0431967400000000   0.6133755700000000  0.8259354800000001  0.0431967400000000   0.2854340000000000  0.1459506000000000  0.7444955600000001   0.7145660000000000  0.1459506000000000  0.7444955600000001   0.2145660000000000  0.8540494000000000  0.2444955600000000   0.7854340000000000  0.8540494000000000  0.2444955600000000   0.2483782800000000  0.1280843400000000  0.9165171000000000   0.7516217199999999  0.1280843400000000  0.9165171000000000   0.2516217200000000  0.8719156600000000  0.4165171000000000   0.7483782800000001  0.8719156600000000  0.4165171000000000   0.5000000000000000  0.3852271500000000  0.5163445500000000   0.0000000000000000  0.6147728500000000  0.0163445500000000   0.3200501700000000  0.0412724600000000  0.5648946000000000   0.6799498300000000  0.0412724600000000  0.5648946000000000   0.1799498300000000  0.9587275400000000  0.0648946000000000   0.8200501700000000  0.9587275400000000  0.0648946000000000   0.2719409100000000  0.6393478200000000  0.6764996500000000   0.7280590900000000  0.6393478200000000  0.6764996500000000   0.2280590900000000  0.3606521800000000  0.1764996500000000   0.7719409100000000  0.3606521800000000  0.1764996500000000   0.0000000000000000  0.2668430100000000  0.5394811600000000   0.5000000000000000  0.7331569900000000  0.0394811600000000   0.2637786500000000  0.2302942200000000  0.8350083800000000   0.7362213500000000  0.2302942200000000  0.8350083800000000   0.2362213500000000  0.7697057800000000  0.3350083800000000   0.7637786500000000  0.7697057800000000  0.3350083800000000vasp-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     3     2 0.000 0.000 0.000