# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e287159e-4987-416a-a9c1-7ee2883d9306/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 Na4AlP2HO9 / Pbcm (57) / materials id 741045](https://mdr.nims.go.jp/datasets/a1d19286-bb7a-406d-927b-6dfc92104482)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  72</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 Al P H O   1.0    15.2742639300000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7167519900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9388481500000001 Na Al P H O  32   8  16   8  72Direct   0.1308219300000000  0.8908388000000000  0.2500000000000000   0.8691780700000000  0.1091612000000000  0.7500000000000000   0.1308219300000000  0.6091612000000000  0.7500000000000000   0.8691780700000000  0.3908388000000000  0.2500000000000000   0.2554380200000000  0.4818778900000000  0.4795514200000000   0.7445619800000001  0.5181221100000000  0.9795514200000000   0.2554380200000000  0.0181221100000000  0.5204485800000000   0.7445619800000001  0.9818778900000000  0.0204485800000000   0.7445619800000001  0.5181221100000000  0.5204485800000000   0.2554380200000000  0.4818778900000000  0.0204485800000000   0.7445619800000001  0.9818778900000000  0.4795514200000000   0.2554380200000000  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0.0899368300000000  0.9328057199999999   0.4178531700000000  0.5899368300000001  0.5671942800000001   0.5821468300000000  0.4100631700000000  0.0671942800000000   0.8663544000000000  0.2651782400000000  0.7500000000000000   0.1336456000000000  0.7348217600000000  0.2500000000000000   0.8663544000000000  0.2348217600000000  0.2500000000000000   0.1336456000000000  0.7651782400000000  0.7500000000000000   0.9291884800000000  0.3966650400000000  0.5657318600000000   0.0708115200000000  0.6033349600000000  0.0657318600000000   0.9291884800000000  0.1033349600000000  0.4342681400000000   0.0708115200000000  0.8966650400000000  0.9342681400000000   0.0708115200000000  0.6033349600000000  0.4342681400000000   0.9291884800000000  0.3966650400000000  0.9342681400000000   0.0708115200000000  0.8966650400000000  0.5657318600000000   0.9291884800000000  0.1033349600000000  0.0657318600000000   0.7857383200000000  0.4154118900000000  0.7500000000000000   0.2142616800000000  0.5845881100000000  0.2500000000000000   0.7857383200000000  0.0845881100000000  0.2500000000000000   0.2142616800000000  0.9154118900000000  0.7500000000000000   0.9882915400000000  0.9497742700000000  0.2500000000000000   0.0117084600000000  0.0502257300000000  0.7500000000000000   0.9882915400000000  0.5502257300000000  0.7500000000000000   0.0117084600000000  0.4497742700000000  0.2500000000000000   0.4967887900000000  0.5511875500000001  0.2500000000000000   0.5032112100000000  0.4488124500000000  0.7500000000000000   0.4967887900000000  0.9488124500000000  0.7500000000000000   0.5032112100000000  0.0511875500000000  0.2500000000000000vasp-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     1     1     3 0.000 0.000 0.000