# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/71f8917d-ee89-4fb4-8722-af9b7469ffb4/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 Na3Y(BO3)2 / P2_1/c (14) / materials id 556039](https://mdr.nims.go.jp/datasets/d617921a-6334-4b49-8e7b-c9c7a28357ae)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  48</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 Y B O   1.0     6.4994906900000000    0.0000000000000000    0.0071015800000000     0.0000000000000000    8.4787494799999994    0.0000000000000000    -5.7547849199999996    0.0000000000000000   10.5534785000000007 Na Y B O  12   4   8  24Direct   0.6031787700000000  0.3002006700000000  0.1154542600000000   0.3248595900000000  0.9448162700000000  0.1144888700000000   0.3968212300000000  0.8002006699999999  0.3845457400000000   0.9375261800000000  0.7023018100000000  0.9286614000000000   0.3968212300000000  0.6997993300000001  0.8845457400000000   0.6751404100000000  0.4448162700000000  0.3855111300000000   0.9375261800000000  0.7976981900000000  0.4286614000000000   0.0624738200000000  0.2023018100000000  0.5713386000000000   0.3248595900000000  0.5551837300000000  0.6144888700000000   0.0624738200000000  0.2976981900000000  0.0713386000000000   0.6031787700000000  0.1997993300000000  0.6154542599999999   0.6751404100000000  0.0551837300000000  0.8855111300000000   0.0945195600000000  0.3727081300000000  0.8279664900000000   0.9054804400000001  0.8727081300000000  0.6720335100000000   0.0945195600000000  0.1272918700000000  0.3279664900000000   0.9054804400000001  0.6272918700000000  0.1720335100000000   0.1677625200000000  0.4418639900000000  0.3796110500000000   0.1677625200000000  0.0581360100000000  0.8796110500000001   0.8322374800000000  0.5581360100000000  0.6203889499999999   0.3629534200000000  0.9116534800000000  0.6236400400000000   0.3629534200000000  0.5883465200000000  0.1236400400000000   0.6370465800000000  0.4116534800000000  0.8763599600000000   0.8322374800000000  0.9418639900000000  0.1203889500000000   0.6370465800000000  0.0883465200000000  0.3763599600000000   0.2520502300000000  0.5078540899999999  0.0091756600000000   0.7479497700000000  0.0078540900000000  0.4908243400000000   0.7328867700000000  0.8347512600000000  0.0228806100000000   0.7646405300000000  0.3107769100000000  0.8412837900000000   0.0740526400000000  0.1168519500000000  0.7553647700000000   0.2520502300000000  0.9921459100000000  0.5091756599999999   0.8586484900000000  0.1002473200000000  0.1065075300000000   0.2671132300000000  0.3347512600000000  0.4771193900000000   0.3985336600000000  0.4333509200000000  0.7984720600000000   0.2353594700000000  0.6892230900000000  0.1587162100000000   0.1413515100000000  0.8997526800000000  0.8934924700000000   0.9259473600000000  0.8831480500000000  0.2446352300000000   0.7646405300000000  0.1892230900000000  0.3412837900000000   0.6014663400000000  0.5666490800000000  0.2015279400000000   0.1413515100000000  0.6002473200000000  0.3934924700000000   0.9259473600000000  0.6168519500000000  0.7446352300000000   0.6014663400000000  0.9333509200000000  0.7015279400000001   0.7479497700000000  0.4921459100000000  0.9908243400000000   0.8586484900000000  0.3997526800000000  0.6065075300000000   0.7328867700000000  0.6652487400000000  0.5228806100000001   0.2353594700000000  0.8107769100000000  0.6587162100000000   0.0740526400000000  0.3831480500000000  0.2553647700000000   0.2671132300000000  0.1652487400000000  0.9771193900000000   0.3985336600000000  0.0666490800000000  0.2984720600000000vasp-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     2     2 0.000 0.000 0.000