# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aec34b86-bb3a-4368-92cc-3396ca2279cc/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 Na3Mg2P5O16 / P2/c (13) / materials id 555005](https://mdr.nims.go.jp/datasets/018480f0-9b43-43bb-ac3d-9d59dfb45511)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  20</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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 = 525.107700     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 Mg P O   1.0     5.1948013000000000    0.0000000000000000    0.0029977900000000     0.0000000000000000    6.8702477000000002    0.0000000000000000    -0.0652524200000000    0.0000000000000000   18.6529535899999992 Na Mg P O   6   4  10  32Direct   0.2515784200000000  0.3513713600000000  0.0323448200000000   0.5000000000000000  0.9718045900000000  0.7500000000000000   0.7484215800000000  0.6486286400000000  0.9676551799999999   0.2515784200000000  0.6486286400000000  0.5323448200000001   0.5000000000000000  0.0281954100000000  0.2500000000000000   0.7484215800000000  0.3513713600000000  0.4676551800000000   0.2689320500000000  0.8210181100000000  0.0914719100000000   0.7310679500000000  0.8210181100000000  0.4085280900000000   0.7310679500000000  0.1789818900000000  0.9085280900000000   0.2689320500000000  0.1789818900000000  0.5914719100000000   0.0000000000000000  0.2588154500000000  0.7500000000000000   0.0000000000000000  0.7411845500000001  0.2500000000000000   0.7574578900000000  0.5254033000000000  0.1296568200000000   0.2425421100000000  0.5254033000000000  0.3703431800000000   0.2277039000000000  0.1205073100000000  0.4168787400000000   0.2425421100000000  0.4745967000000000  0.8703431800000000   0.2277039000000000  0.8794926900000000  0.9168787400000000   0.7722961000000000  0.8794926900000000  0.5831212600000000   0.7574578900000000  0.4745967000000000  0.6296568200000000   0.7722961000000000  0.1205073100000000  0.0831212600000000   0.9646823000000000  0.6021409400000000  0.0804452600000000   0.0353177000000000  0.3978590600000000  0.9195547400000000   0.9646823000000000  0.3978590600000000  0.5804452600000001   0.2117119400000000  0.2983252300000000  0.3560605600000000   0.0353177000000000  0.6021409400000000  0.4195547400000000   0.1943588600000000  0.4037019800000000  0.7896813100000000   0.4841847600000000  0.5678591600000000  0.1085142500000000   0.4020713200000000  0.0257609000000000  0.8800501700000000   0.8384431999999999  0.8523005400000000  0.3020206800000000   0.6569288400000000  0.7835622400000000  0.5163885800000000   0.5979286800000000  0.0257609000000000  0.6199498299999999   0.4020713200000000  0.9742391000000000  0.3800501700000000   0.9488950200000000  0.0620614500000000  0.4266010300000000   0.8384431999999999  0.1476994600000000  0.8020206800000000   0.3430711600000000  0.7835622400000000  0.9836114200000000   0.5158152400000000  0.5678591600000000  0.3914857500000000   0.8056411400000000  0.5962980200000000  0.2103186900000000   0.0511049800000000  0.0620614500000000  0.0733989700000000   0.0511049800000000  0.9379385500000000  0.5733989700000000   0.8056411400000000  0.4037019800000000  0.7103186900000000   0.6569288400000000  0.2164377600000000  0.0163885800000000   0.1615568000000000  0.8523005400000000  0.1979793200000000   0.2117119400000000  0.7016747700000000  0.8560605600000000   0.5979286800000000  0.9742391000000000  0.1199498300000000   0.9488950200000000  0.9379385500000000  0.9266010300000000   0.5158152400000000  0.4321408400000000  0.8914857500000000   0.7882880600000000  0.7016747700000000  0.6439394400000000   0.4841847600000000  0.4321408400000000  0.6085142500000000   0.3430711600000000  0.2164377600000000  0.4836114200000000   0.7882880600000000  0.2983252300000000  0.1439394400000000   0.1943588600000000  0.5962980200000000  0.2896813100000000   0.1615568000000000  0.1476994600000000  0.6979793200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     4     3     1 0.000 0.000 0.000