# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17592340-aed6-4a4c-9ebf-136b9682459a/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 NaMgPO4 / P2_12_12_1 (19) / materials id 6699](https://mdr.nims.go.jp/datasets/6535dffd-c98d-423c-8866-2e9792055194)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <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>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  12</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 = 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 O Na Mg P   1.0     6.8221038600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8226704300000005    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.2961454700000008 O Na Mg P  48  12  12  12Direct   0.0211767100000000  0.6304162900000000  0.5821726000000000   0.5211767100000000  0.8695837100000000  0.4178274000000000   0.9788232900000000  0.1304162900000000  0.9178274000000000   0.4788232900000000  0.3695837100000000  0.0821726000000000   0.8301450200000000  0.6362278900000000  0.7690429200000000   0.3301450200000000  0.8637721100000000  0.2309570800000000   0.1698549800000000  0.1362278900000000  0.7309570800000000   0.6698549800000000  0.3637721100000000  0.2690429200000000   0.7767521300000000  0.6143118800000000  0.1011191200000000   0.2767521300000000  0.8856881200000000  0.8988808800000000   0.2232478700000000  0.1143118800000000  0.3988808800000000   0.7232478700000000  0.3856881200000000  0.6011191200000000   0.8445385800000000  0.6177403699999999  0.4348242200000000   0.3445385800000000  0.8822596300000000  0.5651757800000000   0.1554614200000000  0.1177403700000000  0.0651757800000000   0.6554614200000000  0.3822596300000000  0.9348242200000000   0.9830012700000000  0.3887276700000000  0.8166015100000000   0.4830012700000000  0.1112723300000000  0.1833984900000000   0.0169987300000000  0.8887276700000000  0.6833984900000001   0.5169987300000001  0.6112723300000000  0.3166015100000000   0.2116642100000000  0.6349950100000000  0.4419074200000000   0.0069921800000000  0.6270079600000000  0.9117968500000000   0.9930078200000000  0.1270079600000000  0.5882031500000000   0.4930078200000000  0.3729920400000000  0.4117968500000000   0.0404001900000000  0.3923640200000000  0.4839785700000000   0.5404001899999999  0.1076359800000000  0.5160214300000000   0.9595998100000001  0.8923640200000000  0.0160214300000000   0.4595998100000000  0.6076359800000000  0.9839785700000000   0.9602537799999999  0.6301539199999999  0.2459515200000000   0.4602537800000000  0.8698460800000000  0.7540484800000000   0.0397462200000000  0.1301539200000000  0.2540484800000000   0.5397462200000001  0.3698460800000000  0.7459515200000000   0.9779421000000000  0.3926166500000000  0.1478014100000000   0.4779421000000000  0.1073833500000000  0.8521985900000000   0.0220579000000000  0.8926166500000000  0.3521985900000000   0.5220579000000001  0.6073833500000000  0.6478014100000000   0.3566451700000000  0.3634931900000000  0.6029802700000000   0.8566451700000000  0.1365068100000000  0.3970197300000000   0.6433548300000000  0.8634931900000000  0.8970197300000000   0.1433548300000000  0.6365068100000000  0.1029802700000000   0.3044925100000000  0.3950734000000000  0.2669252300000000   0.8044925100000000  0.1049266000000000  0.7330747700000000   0.6955074900000000  0.8950734000000000  0.2330747700000000   0.1955074900000000  0.6049266000000000  0.7669252300000000   0.2883357900000000  0.3650049900000000  0.9419074200000001   0.7883357900000000  0.1349950100000000  0.0580925800000000   0.7116642100000000  0.8650049900000000  0.5580925800000001   0.5069921800000000  0.8729920400000000  0.0882031500000000   0.4510781200000000  0.6090247100000000  0.1574796500000000   0.9510781200000000  0.8909752900000000  0.8425203500000000   0.5489218800000000  0.1090247100000000  0.3425203500000000   0.0489218800000000  0.3909752900000000  0.6574796500000000   0.5320553200000000  0.5996204100000000  0.4886125800000000   0.0320553200000000  0.9003795900000000  0.5113874199999999   0.4679446800000000  0.0996204100000000  0.0113874200000000   0.9679446800000000  0.4003795900000000  0.9886125800000000   0.5182506700000000  0.6021328300000000  0.8217469600000000   0.0182506700000000  0.8978671700000000  0.1782530400000000   0.4817493300000000  0.1021328300000000  0.6782530400000000   0.9817493300000000  0.3978671700000000  0.3217469600000000   0.3007793200000000  0.2628262400000000  0.4896350500000000   0.8007793200000000  0.2371737600000000  0.5103649500000000   0.6992206800000000  0.7628262400000000  0.0103649500000000   0.1992206800000000  0.7371737600000000  0.9896350500000000   0.7070707400000000  0.2712117900000000  0.1532401800000000   0.2070707400000000  0.2287882100000000  0.8467598199999999   0.2929292600000000  0.7712117900000000  0.3467598200000000   0.7929292600000000  0.7287882100000000  0.6532401800000001   0.7251627800000000  0.2532547200000000  0.8289311200000000   0.2251627800000000  0.2467452800000000  0.1710688800000000   0.2748372200000000  0.7532547199999999  0.6710688800000000   0.7748372200000000  0.7467452800000001  0.3289311200000000   0.5357131700000000  0.4292859700000000  0.6512147100000000   0.0357131700000000  0.0707140300000000  0.3487852900000000   0.4642868300000000  0.9292859700000000  0.8487852900000000   0.9642868300000000  0.5707140300000000  0.1512147100000000   0.4716980200000000  0.4301338700000000  0.9861737600000000   0.9716980200000001  0.0698661300000000  0.0138262400000000   0.5283019799999999  0.9301338700000000  0.5138262400000000   0.0283019800000000  0.5698661300000001  0.4861737600000000   0.4937434300000000  0.4344766700000000  0.3168792100000000   0.9937434300000000  0.0655233300000000  0.6831207900000000   0.5062565700000000  0.9344766700000000  0.1831207900000000   0.0062565700000000  0.5655233300000000  0.8168792100000000vasp-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     3     2     1 0.000 0.000 0.000