# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d2a357e-203e-4cd8-a027-737487a49351/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 Na3AlP2H2O9 / C2/m (12) / materials id 707530](https://mdr.nims.go.jp/datasets/a6787d48-3448-450d-b522-8e30367a69c5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>  16</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    15.2281051800000000    0.0000000000000000   -0.0776860100000000     0.0000000000000000    7.0640370399999997    0.0000000000000000    -0.8505601400000000    0.0000000000000000    6.9902705599999999 Na Al P H O  12   4   8   8  36Direct   0.0000000000000000  0.2347653400000000  0.0000000000000000   0.0000000000000000  0.7652346600000000  0.0000000000000000   0.3884653500000000  0.0000000000000000  0.2896114800000000   0.1115346500000000  0.5000000000000000  0.7103885200000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.7347653400000000  0.0000000000000000   0.5000000000000000  0.2652346600000000  0.0000000000000000   0.8884653500000000  0.5000000000000000  0.2896114800000000   0.6115346500000001  0.0000000000000000  0.7103885200000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.1223820000000000  0.5000000000000000  0.2246412800000000   0.3776180000000000  0.0000000000000000  0.7753587200000001   0.3814391600000000  0.5000000000000000  0.2967846600000000   0.1185608400000000  0.0000000000000000  0.7032153400000001   0.6223820000000000  0.0000000000000000  0.2246412800000000   0.8776180000000000  0.5000000000000000  0.7753587200000001   0.8814391600000000  0.0000000000000000  0.2967846600000000   0.6185608400000000  0.5000000000000000  0.7032153400000001   0.4442253600000000  0.5000000000000000  0.6118492600000001   0.0557746400000000  0.0000000000000000  0.3881507400000000   0.3086676400000000  0.5000000000000000  0.8210880300000000   0.1913323600000000  0.0000000000000000  0.1789119700000000   0.9442253600000000  0.0000000000000000  0.6118492600000001   0.5557746400000000  0.5000000000000000  0.3881507400000000   0.8086676400000000  0.0000000000000000  0.8210880300000000   0.6913323600000000  0.5000000000000000  0.1789119700000000   0.0219611200000000  0.5000000000000000  0.2109015300000000   0.4780388800000000  0.0000000000000000  0.7890984700000000   0.1670702500000000  0.5000000000000000  0.4314342600000000   0.3329297500000000  0.0000000000000000  0.5685657399999999   0.1516117000000000  0.6797985600000001  0.1169163400000000   0.1516117000000000  0.3202014400000000  0.1169163400000000   0.3483883000000000  0.8202014399999999  0.8830836600000000   0.3483883000000000  0.1797985600000000  0.8830836600000000   0.3301453600000000  0.6804573700000001  0.2269306700000000   0.3301453600000000  0.3195426300000000  0.2269306700000000   0.1698546400000000  0.8195426299999999  0.7730693300000000   0.1698546400000000  0.1804573700000000  0.7730693300000000   0.4760776800000000  0.5000000000000000  0.2431233000000000   0.0239223200000000  0.0000000000000000  0.7568767000000001   0.3832704300000000  0.5000000000000000  0.5231756500000000   0.1167295700000000  0.0000000000000000  0.4768243500000000   0.2581708300000000  0.5000000000000000  0.8944606100000000   0.2418291700000000  0.0000000000000000  0.1055393900000000   0.5219611199999998  0.0000000000000000  0.2109015300000000   0.9780388800000001  0.5000000000000000  0.7890984700000000   0.6670702500000000  0.0000000000000000  0.4314342600000000   0.8329297500000000  0.5000000000000000  0.5685657399999999   0.6516117000000000  0.1797985600000000  0.1169163400000000   0.6516117000000000  0.8202014399999999  0.1169163400000000   0.8483883000000000  0.3202014400000000  0.8830836600000000   0.8483883000000000  0.6797985600000001  0.8830836600000000   0.8301453599999999  0.1804573700000000  0.2269306700000000   0.8301453599999999  0.8195426299999999  0.2269306700000000   0.6698546400000001  0.3195426300000000  0.7730693300000000   0.6698546400000001  0.6804573700000001  0.7730693300000000   0.9760776799999999  0.0000000000000000  0.2431233000000000   0.5239223200000001  0.5000000000000000  0.7568767000000001   0.8832704300000001  0.0000000000000000  0.5231756500000000   0.6167295699999999  0.5000000000000000  0.4768243500000000   0.7581708300000000  0.0000000000000000  0.8944606100000000   0.7418291699999999  0.5000000000000000  0.1055393900000000vasp-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     3     3 0.000 0.000 0.000