# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4158325a-3572-4616-9b91-cc54fa77c33b/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 NaAlP2O7 / P2_1/c (14) / materials id 16777](https://mdr.nims.go.jp/datasets/95e02469-ba3a-4351-a7d3-2d0f21880e67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>   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>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 O Na Al P   1.0     7.2330168300000004    0.0000000000000000   -0.0048273500000000     0.0000000000000000    7.7014945700000004    0.0000000000000000    -3.4549867299999999    0.0000000000000000    8.6774727499999997 O Na Al P  28   4   4   8Direct   0.8127514400000000  0.3056350700000000  0.3787035400000000   0.1872485600000000  0.8056350700000000  0.1212964600000000   0.1872485600000000  0.6943649300000000  0.6212964599999999   0.8127514400000000  0.1943649300000000  0.8787035400000001   0.3071449600000000  0.2091887700000000  0.3788436300000000   0.6928550400000000  0.7091887700000000  0.1211563700000000   0.6928550400000000  0.7908112300000000  0.6211563700000000   0.3071449600000000  0.2908112300000000  0.8788436300000000   0.8566001900000000  0.1031026700000000  0.6002562499999999   0.1433998100000000  0.6031026700000000  0.8997437500000000   0.1433998100000000  0.8968973300000000  0.3997437500000000   0.8566001900000000  0.3968973300000000  0.1002562500000000   0.5001402800000000  0.0814605300000000  0.6447062400000000   0.4998597200000000  0.5814605300000000  0.8552937600000000   0.4998597200000000  0.9185394700000000  0.3552937600000000   0.5001402800000000  0.4185394700000000  0.1447062400000000   0.6223127600000000  0.1442032300000000  0.0593068600000000   0.3776872400000000  0.6442032300000000  0.4406931400000000   0.3776872400000000  0.8557967700000000  0.9406931400000000   0.6223127600000000  0.3557967700000000  0.5593068600000000   0.9764377300000000  0.0838150800000000  0.1565542600000000   0.0235622700000000  0.5838150799999999  0.3434457400000000   0.0235622700000000  0.9161849200000000  0.8434457399999999   0.9764377300000000  0.4161849200000000  0.6565542600000001   0.3128817700000000  0.1353409900000000  0.1130703300000000   0.6871182300000001  0.6353409900000000  0.3869296700000000   0.6871182300000001  0.8646590100000000  0.8869296700000000   0.3128817700000000  0.3646590100000000  0.6130703300000000   0.7908920500000001  0.5251284500000000  0.7973279799999999   0.2091079500000000  0.0251284500000000  0.7026720200000001   0.2091079500000000  0.4748715500000000  0.2026720200000000   0.7908920500000001  0.9748715500000000  0.2973279800000000   0.2397847300000000  0.0093388800000000  0.2529963100000000   0.7602152700000000  0.5093388800000000  0.2470036900000000   0.7602152700000000  0.9906611200000000  0.7470036900000000   0.2397847300000000  0.4906611200000000  0.7529963100000000   0.4269893300000000  0.2456490300000000  0.5478822800000001   0.5730106699999999  0.7456490300000000  0.9521177199999999   0.5730106699999999  0.7543509700000000  0.4521177200000000   0.4269893300000000  0.2543509700000000  0.0478822800000000   0.8292076600000000  0.2927895700000000  0.5455935800000000   0.1707923400000000  0.7927895700000001  0.9544064200000000   0.1707923400000000  0.7072104299999999  0.4544064200000000   0.8292076600000000  0.2072104300000000  0.0455935800000000vasp-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