# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af5296a4-b35c-4661-bba2-9fefa7cdfe56/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 Na3B5(HO5)2 / Pca2_1 (29) / materials id 722369](https://mdr.nims.go.jp/datasets/672acb9d-956f-456a-9d5c-a103c222bdc5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     3     2 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>  20</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  40</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    11.2434689799999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.0603533000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.0990808899999998 Na B H O  12  20   8  40Direct   0.8607673800000000  0.9075081200000000  0.2488351800000000   0.1392326200000000  0.0924918800000000  0.7488351799999999   0.6392326200000000  0.9075081200000000  0.7488351799999999   0.3607673800000000  0.0924918800000000  0.2488351800000000   0.0757074200000000  0.4742122300000000  0.2566034700000000   0.9242925800000000  0.5257877700000000  0.7566034699999999   0.4242925800000000  0.4742122300000000  0.7566034699999999   0.5757074200000001  0.5257877700000000  0.2566034700000000   0.7451389400000000  0.6503857300000000  0.5051712800000000   0.2548610600000000  0.3496142700000000  0.0051712800000000   0.7548610600000000  0.6503857300000000  0.0051712800000000   0.2451389400000000  0.3496142700000000  0.5051712800000000   0.2483681500000000  0.8636818900000001  0.5118163200000000   0.7516318500000000  0.1363181100000000  0.0118163200000000   0.2516318500000000  0.8636818900000001  0.0118163200000000   0.7483681500000000  0.1363181100000000  0.5118163200000000   0.4606470200000000  0.7255181700000000  0.5070032099999999   0.5393529800000000  0.2744818300000000  0.0070032100000000   0.0393529800000000  0.7255181700000000  0.0070032100000000   0.9606470200000000  0.2744818300000000  0.5070032099999999   0.1044461200000000  0.9605081700000000  0.3480877400000000   0.8955538800000000  0.0394918300000000  0.8480877400000000   0.3955538800000000  0.9605081700000000  0.8480877400000000   0.6044461200000000  0.0394918300000000  0.3480877400000000   0.4134622400000000  0.0666788500000000  0.6267362700000000   0.5865377600000000  0.9333211500000000  0.1267362700000000   0.0865377600000000  0.0666788500000000  0.1267362700000000   0.9134622400000000  0.9333211500000000  0.6267362700000000   0.0413853100000000  0.6698433400000000  0.4968316800000000   0.9586146900000000  0.3301566600000000  0.9968316800000000   0.4586146900000000  0.6698433400000000  0.9968316800000000   0.5413853100000000  0.3301566600000000  0.4968316800000000   0.8188898800000000  0.3985818400000000  0.1804951400000000   0.1811101200000000  0.6014181599999999  0.6804951400000000   0.6811101200000000  0.3985818400000000  0.6804951400000000   0.3188898800000000  0.6014181599999999  0.1804951400000000   0.8203988900000000  0.4077408200000000  0.3265699100000000   0.1796011100000000  0.5922591800000000  0.8265699100000000   0.6796011100000000  0.4077408200000000  0.8265699100000000   0.3203988900000000  0.5922591800000000  0.3265699100000000   0.2097445100000000  0.0016476000000000  0.4064443300000000   0.7902554900000001  0.9983524000000000  0.9064443300000000   0.2902554900000000  0.0016476000000000  0.9064443300000000   0.7097445099999999  0.9983524000000000  0.4064443300000000   0.2896496700000000  0.0047635700000000  0.6080056100000000   0.7103503300000000  0.9952364299999999  0.1080056100000000   0.2103503300000000  0.0047635700000000  0.1080056100000000   0.7896496700000000  0.9952364299999999  0.6080056100000000   0.1539213300000000  0.7222596800000001  0.5564935799999999   0.8460786700000000  0.2777403200000000  0.0564935800000000   0.3460786700000000  0.7222596800000001  0.0564935800000000   0.6539213300000000  0.2777403200000000  0.5564935799999999   0.3460161900000000  0.7160862299999999  0.4632772600000000   0.6539838099999999  0.2839137700000000  0.9632772600000000   0.1539838100000000  0.7160862299999999  0.9632772600000000   0.8460161900000001  0.2839137700000000  0.4632772600000000   0.5437713700000000  0.5723943600000000  0.4703373900000000   0.4562286300000000  0.4276056400000000  0.9703373900000000   0.9562286300000000  0.5723943600000000  0.9703373900000000   0.0437713700000000  0.4276056400000000  0.4703373900000000   0.4947996300000000  0.8860506900000000  0.5865548199999999   0.5052003700000001  0.1139493100000000  0.0865548200000000   0.0052003700000000  0.8860506900000000  0.0865548200000000   0.9947996300000000  0.1139493100000000  0.5865548199999999   0.0655086800000000  0.0990528400000000  0.2580656400000000   0.9344913200000000  0.9009471600000000  0.7580656400000000   0.4344913200000000  0.0990528400000000  0.7580656400000000   0.5655086800000000  0.9009471600000000  0.2580656400000000   0.0329563700000000  0.7845172600000000  0.3775708500000000   0.9670436300000000  0.2154827400000000  0.8775708500000000   0.4670436300000000  0.7845172600000000  0.8775708500000000   0.5329563700000000  0.2154827400000000  0.3775708500000000   0.9386130600000000  0.7192905400000000  0.5700952400000000   0.0613869400000000  0.2807094600000000  0.0700952400000000   0.5613869400000000  0.7192905400000000  0.0700952400000000   0.4386130600000000  0.2807094600000000  0.5700952400000000   0.7982228099999999  0.4958250700000000  0.2533050600000000   0.2017771900000000  0.5041749300000000  0.7533050600000000   0.7017771900000001  0.4958250700000000  0.7533050600000000   0.2982228100000000  0.5041749300000000  0.2533050600000000vasp-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