# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/058d33dd-f508-4e09-8b2d-4151e7e6db42/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 NaGa(TeO3)2 / Pbca (61) / materials id 554193](https://mdr.nims.go.jp/datasets/e4a7b84e-b2fa-45e6-9b7f-88819c383aa3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Ga Te O   1.0     7.6996462200000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2118547799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3759553300000000 Na Ga Te O   8   8  16  48Direct   0.3369992900000000  0.8620008700000000  0.7575905300000000   0.8369992900000001  0.6379991300000001  0.2424094700000000   0.6630007099999999  0.1379991300000000  0.2424094700000000   0.6630007099999999  0.3620008700000000  0.7424094700000000   0.8369992900000001  0.8620008700000000  0.7424094700000000   0.3369992900000000  0.6379991300000001  0.2575905300000000   0.1630007100000000  0.3620008700000000  0.7575905300000000   0.1630007100000000  0.1379991300000000  0.2575905300000000   0.6959791300000000  0.0198322200000000  0.5023508500000000   0.3040208700000000  0.9801677800000000  0.4976491500000000   0.8040208700000000  0.9801677800000000  0.0023508500000000   0.3040208700000000  0.5198322200000001  0.9976491500000000   0.6959791300000000  0.4801677800000000  0.0023508500000000   0.1959791300000000  0.4801677800000000  0.4976491500000000   0.8040208700000000  0.5198322200000001  0.5023508500000000   0.1959791300000000  0.0198322200000000  0.9976491500000000   0.4445929300000000  0.5794611000000001  0.7139751800000000   0.0855826200000000  0.7611551400000001  0.0093696300000000   0.9144173799999999  0.2611551400000000  0.4906303700000000   0.5855826200000001  0.7388448599999999  0.9906303700000000   0.4144173800000000  0.2388448600000000  0.5093696300000000   0.5855826200000001  0.7611551400000001  0.4906303700000000   0.0554070700000000  0.4205389000000000  0.2139751800000000   0.0554070700000000  0.0794611000000000  0.7139751800000000   0.9144173799999999  0.2388448600000000  0.9906303700000000   0.9445929300000000  0.5794611000000001  0.7860248200000000   0.0855826200000000  0.7388448599999999  0.5093696300000000   0.4445929300000000  0.9205388999999999  0.2139751800000000   0.5554070700000000  0.4205389000000000  0.2860248200000000   0.4144173800000000  0.2611551400000000  0.0093696300000000   0.5554070700000000  0.0794611000000000  0.7860248200000000   0.9445929300000000  0.9205388999999999  0.2860248200000000   0.1278905000000000  0.5416650000000001  0.1245571300000000   0.5724439600000000  0.7660761899999999  0.3100956500000000   0.5001075699999999  0.5089907900000000  0.8729300700000000   0.2571743000000000  0.1288927500000000  0.4790317200000000   0.8161265100000000  0.4484466300000000  0.1630781600000000   0.8700028600000000  0.8337060199999999  0.9718729800000000   0.7428257000000000  0.8711072500000000  0.5209682800000000   0.7571743000000000  0.3711072500000000  0.5209682800000000   0.8700028600000000  0.6662939800000001  0.4718729800000000   0.3721095000000000  0.0416650000000000  0.1245571300000000   0.1278905000000000  0.9583350000000000  0.6245571300000000   0.9275560400000000  0.2339238100000000  0.8100956500000001   0.6278905000000000  0.5416650000000001  0.3754428700000000   0.8161265100000000  0.0515533700000000  0.6630781600000000   0.6838734900000000  0.5515533699999999  0.6630781600000000   0.3161265100000000  0.4484466300000000  0.3369218400000000   0.6838734900000000  0.9484466300000000  0.1630781600000000   0.8721095000000000  0.0416650000000000  0.3754428700000000   0.9998924300000001  0.0089907900000000  0.8729300700000000   0.3721095000000000  0.4583350000000000  0.6245571300000000   0.1838734900000000  0.5515533699999999  0.8369218400000000   0.3700028600000000  0.8337060199999999  0.5281270200000000   0.1299971400000000  0.1662939800000000  0.0281270200000000   0.0001075700000000  0.9910092100000000  0.1270699300000000   0.2428257000000000  0.8711072500000000  0.9790317200000000   0.6278905000000000  0.9583350000000000  0.8754428700000000   0.5001075699999999  0.9910092100000000  0.3729300700000000   0.2571743000000000  0.3711072500000000  0.9790317200000000   0.3161265100000000  0.0515533700000000  0.8369218400000000   0.9275560400000000  0.2660761900000000  0.3100956500000000   0.5724439600000000  0.7339238100000001  0.8100956500000001   0.4275560400000000  0.2339238100000000  0.6899043499999999   0.2428257000000000  0.6288927500000000  0.4790317200000000   0.0001075700000000  0.5089907900000000  0.6270699300000000   0.3700028600000000  0.6662939800000001  0.0281270200000000   0.6299971400000000  0.1662939800000000  0.4718729800000000   0.4998924300000000  0.0089907900000000  0.6270699300000000   0.0724439600000000  0.7660761899999999  0.1899043500000000   0.9998924300000001  0.4910092100000000  0.3729300700000000   0.7428257000000000  0.6288927500000000  0.0209682800000000   0.4998924300000000  0.4910092100000000  0.1270699300000000   0.0724439600000000  0.7339238100000001  0.6899043499999999   0.1299971400000000  0.3337060200000000  0.5281270200000000   0.8721095000000000  0.4583350000000000  0.8754428700000000   0.6299971400000000  0.3337060200000000  0.9718729800000000   0.4275560400000000  0.2660761900000000  0.1899043500000000   0.7571743000000000  0.1288927500000000  0.0209682800000000   0.1838734900000000  0.9484466300000000  0.3369218400000000vasp-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     1     2 0.000 0.000 0.000