# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7d658193-893a-4608-9fc3-38449b39480f/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 Na3B3H2O7 / Pnma (62) / materials id 720583](https://mdr.nims.go.jp/datasets/4c52fa2c-5524-4f31-9708-5272256c9660)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  56</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 B H O   1.0     8.8873281500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.1474899699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5396146900000005 Na B H O  12  12   8  28Direct   0.2259970600000000  0.4988850600000000  0.1951786000000000   0.7259970600000001  0.0011149400000000  0.3048214000000000   0.7740029400000000  0.9988850600000000  0.8048214000000000   0.2740029400000000  0.5011149400000000  0.6951786000000000   0.7740029400000000  0.5011149400000000  0.8048214000000000   0.2740029400000000  0.9988850600000000  0.6951786000000000   0.2259970600000000  0.0011149400000000  0.1951786000000000   0.7259970600000001  0.4988850600000000  0.3048214000000000   0.9599477400000000  0.2500000000000000  0.1698373200000000   0.4599477400000000  0.2500000000000000  0.3301626800000000   0.0400522600000000  0.7500000000000000  0.8301626799999999   0.5400522600000000  0.7500000000000000  0.6698373200000001   0.9832852000000000  0.7500000000000000  0.2835316400000000   0.4832852000000000  0.7500000000000000  0.2164683600000000   0.0167148000000000  0.2500000000000000  0.7164683600000000   0.5167147999999999  0.2500000000000000  0.7835316400000000   0.9064102200000000  0.7500000000000000  0.5436718600000000   0.4064102200000000  0.7500000000000000  0.9563281400000000   0.0935897800000000  0.2500000000000000  0.4563281400000000   0.5935897800000001  0.2500000000000000  0.0436718600000000   0.1775110400000000  0.7500000000000000  0.4778031500000000   0.6775110400000000  0.7500000000000000  0.0221968500000000   0.8224889600000000  0.2500000000000000  0.5221968500000000   0.3224889600000000  0.2500000000000000  0.9778031500000000   0.9113974400000000  0.6248096599999999  0.1058494300000000   0.4113974400000000  0.8751903400000000  0.3941505700000000   0.0886025600000000  0.1248096600000000  0.8941505700000000   0.5886025600000000  0.3751903400000000  0.6058494300000000   0.0886025600000000  0.3751903400000000  0.8941505700000000   0.5886025600000000  0.1248096600000000  0.6058494300000000   0.9113974400000000  0.8751903400000000  0.1058494300000000   0.4113974400000000  0.6248096599999999  0.3941505700000000   0.9627665500000000  0.5813353900000000  0.1942591900000000   0.4627665500000000  0.9186646100000000  0.3057408100000000   0.0372334500000000  0.0813353900000000  0.8057408100000000   0.5372334500000000  0.4186646100000000  0.6942591900000000   0.0372334500000000  0.4186646100000000  0.8057408100000000   0.5372334500000000  0.0813353900000000  0.6942591900000000   0.9627665500000000  0.9186646100000000  0.1942591900000000   0.4627665500000000  0.5813353900000000  0.3057408100000000   0.1381288100000000  0.7500000000000000  0.3381159600000000   0.6381288100000000  0.7500000000000000  0.1618840400000000   0.8618711900000000  0.2500000000000000  0.6618840400000000   0.3618711900000000  0.2500000000000000  0.8381159600000000   0.8727172900000000  0.7500000000000000  0.4005893800000000   0.3727172900000000  0.7500000000000000  0.0994106200000000   0.1272827100000000  0.2500000000000000  0.5994106200000000   0.6272827100000000  0.2500000000000000  0.9005893800000000   0.8039501800000000  0.7500000000000000  0.6451829700000000   0.3039501800000000  0.7500000000000000  0.8548170300000000   0.1960498200000000  0.2500000000000000  0.3548170300000000   0.6960498200000000  0.2500000000000000  0.1451829700000000   0.0633900200000000  0.7500000000000000  0.5793648200000000   0.5633900199999999  0.7500000000000000  0.9206351800000000   0.9366099800000000  0.2500000000000000  0.4206351800000000   0.4366099800000000  0.2500000000000000  0.0793648200000000   0.3232205300000000  0.7500000000000000  0.5197947800000000   0.8232205300000000  0.7500000000000000  0.9802052200000000   0.6767794700000000  0.2500000000000000  0.4802052200000000   0.1767794700000000  0.2500000000000000  0.0197947800000000vasp-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     2     3     2 0.000 0.000 0.000