# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e820d0a-6d57-44b5-8a4a-e7b90dc8525c/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 NaSiBO4 / P6_3 (173) / materials id 554947](https://mdr.nims.go.jp/datasets/340ab4c0-b897-4694-adb4-27cc0fe35d7b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     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>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  12</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 Si B O   1.0     8.0646110300000000    0.0000000100000000    0.0000000000000000    -4.0323055200000004    6.9841580299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7254853600000004 Na Si B O   6   6   6  24Direct   0.0000000000000000  0.0000000000000000  0.7694667600000000   0.3333333300000000  0.6666666700000000  0.7345831899999999   0.6666666700000000  0.3333333300000000  0.2345831900000000   0.6666666700000000  0.3333333300000000  0.8004664800000000   0.0000000000000000  0.0000000000000000  0.2694667600000000   0.3333333300000000  0.6666666700000000  0.3004664800000000   0.6829603200000001  0.0216263200000000  0.4873916200000000   0.3386660100000000  0.3170396800000000  0.4873916200000000   0.3170396800000000  0.9783736800000000  0.9873916200000000   0.0216263200000000  0.3386660100000000  0.9873916200000000   0.9783736800000000  0.6613339899999999  0.4873916200000000   0.6613339899999999  0.6829603200000001  0.9873916200000000   0.0180187700000000  0.3384459300000000  0.6072581200000000   0.3384459300000000  0.3204271600000000  0.1072581200000000   0.3204271600000000  0.9819812300000000  0.6072581200000000   0.6795728400000001  0.0180187700000000  0.1072581200000000   0.9819812300000000  0.6615540700000000  0.1072581200000000   0.6615540700000000  0.6795728400000001  0.6072581200000000   0.1903344600000000  0.7896338700000000  0.1081097800000000   0.0924985700000000  0.3672334300000000  0.7865989100000000   0.1401678600000000  0.8880133500000000  0.5086356599999999   0.3672334300000000  0.2747348600000000  0.2865989100000000   0.8880133500000000  0.7478454900000000  0.0086356600000000   0.6327665700000000  0.7252651400000000  0.7865989100000000   0.4007006000000000  0.1903344600000000  0.6081097799999999   0.1119866500000000  0.2521545100000000  0.5086356599999999   0.4706035000000000  0.5440295000000002  0.5333670900000000   0.2103661300000000  0.4007006000000000  0.1081097800000000   0.0734259900000000  0.5293965000000000  0.5333670900000000   0.2521545100000000  0.1401678600000000  0.0086356600000000   0.9265740099999999  0.4706035000000000  0.0333670900000000   0.9075014299999999  0.6327665700000000  0.2865989100000000   0.2747348600000000  0.9075014299999999  0.7865989100000000   0.8598321400000000  0.1119866500000000  0.0086356600000000   0.4559705000000000  0.9265740099999999  0.5333670900000000   0.5440295000000002  0.0734259900000000  0.0333670900000000   0.8096655400000000  0.2103661300000000  0.6081097799999999   0.7252651400000000  0.0924985700000000  0.2865989100000000   0.7478454900000000  0.8598321400000000  0.5086356599999999   0.5293965000000000  0.4559705000000000  0.0333670900000000   0.5992994000000000  0.8096655400000000  0.1081097800000000   0.7896338700000000  0.5992994000000000  0.6081097799999999vasp-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     3 0.000 0.000 0.000