# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ab3fe259-d58c-46cd-a3b9-7bda95067517/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 Na2B3HO6 / P2_1/c (14) / materials id 706631](https://mdr.nims.go.jp/datasets/982f20bd-cbf5-414a-b859-be7936bc6c9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</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>   8</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 B H O   1.0     8.6835975199999993    0.0000000000000000    0.0139516500000000     0.0000000000000000   11.9189918299999995    0.0000000000000000    -0.9650260899999999    0.0000000000000000    9.4510704299999997 Na B H O  16  24   8  48Direct   0.4073939400000000  0.3424631500000000  0.0679191400000000   0.5926060600000000  0.8424631499999999  0.4320808600000000   0.5926060600000000  0.6575368500000001  0.9320808600000000   0.4073939400000000  0.1575368500000000  0.5679191400000000   0.9128370400000000  0.1174319200000000  0.0581240800000000   0.0871629600000000  0.6174319200000000  0.4418759200000000   0.0871629600000000  0.8825680800000000  0.9418759200000000   0.9128370400000000  0.3825680800000000  0.5581240800000000   0.5671728100000000  0.1337525400000000  0.9320771999999999   0.4328271900000000  0.6337525399999999  0.5679228000000001   0.4328271900000000  0.8662474600000000  0.0679228000000000   0.5671728100000000  0.3662474600000000  0.4320772000000000   0.0258918200000000  0.3534979300000000  0.0428131800000000   0.9741081800000000  0.8534979300000000  0.4571868200000000   0.9741081800000000  0.6465020699999999  0.9571868200000000   0.0258918200000000  0.1465020700000000  0.5428131800000000   0.3128120100000000  0.0162343800000000  0.7928843900000000   0.6871879900000000  0.5162343800000000  0.7071156100000000   0.6871879900000000  0.9837656200000000  0.2071156100000000   0.3128120100000000  0.4837656200000000  0.2928843900000000   0.1436958700000000  0.1824989100000000  0.8197927000000000   0.8563041300000001  0.6824989100000001  0.6802073000000000   0.8563041300000001  0.8175010900000000  0.1802073000000000   0.1436958700000000  0.3175010900000000  0.3197927000000000   0.2639905400000000  0.0942233900000000  0.0435039500000000   0.7360094600000000  0.5942233900000000  0.4564960500000000   0.7360094600000000  0.9057766100000000  0.9564960500000000   0.2639905400000000  0.4057766100000000  0.5435039500000001   0.1795923500000000  0.0456140200000000  0.2803223600000000   0.8204076499999999  0.5456140199999999  0.2196776400000000   0.8204076499999999  0.9543859800000000  0.7196776400000000   0.1795923500000000  0.4543859800000000  0.7803223600000000   0.4521133800000000  0.0923010700000000  0.2638991100000000   0.5478866200000000  0.5923010700000000  0.2361008900000000   0.5478866200000000  0.9076989300000000  0.7361008900000000   0.4521133800000000  0.4076989300000000  0.7638991100000000   0.7147095500000000  0.1662257900000000  0.3490175900000000   0.2852904500000000  0.6662257899999999  0.1509824100000000   0.2852904500000000  0.8337742100000000  0.6509824100000000   0.7147095500000000  0.3337742100000000  0.8490175900000000   0.9306340000000000  0.2493647700000000  0.8228122600000000   0.0693660000000000  0.7493647700000000  0.6771877399999999   0.0693660000000000  0.7506352300000000  0.1771877400000000   0.9306340000000000  0.2506352300000000  0.3228122600000000   0.9518475500000000  0.0399787100000000  0.3173166700000000   0.0481524500000000  0.5399787100000000  0.1826833300000000   0.0481524500000000  0.9600212900000000  0.6826833299999999   0.9518475500000000  0.4600212900000000  0.8173166700000000   0.2208811400000000  0.9195709200000000  0.7269911200000000   0.7791188600000000  0.4195709200000000  0.7730088800000000   0.7791188600000000  0.0804290800000000  0.2730088800000000   0.2208811400000000  0.5804290800000000  0.2269911200000000   0.4677571300000000  0.0157355600000000  0.7483991600000000   0.5322428699999999  0.5157355600000000  0.7516008400000000   0.5322428699999999  0.9842644400000000  0.2516008400000000   0.4677571300000000  0.4842644400000000  0.2483991600000000   0.2320894900000000  0.1202069400000000  0.7360611300000000   0.7679105100000000  0.6202069400000000  0.7639388700000000   0.7679105100000000  0.8797930600000000  0.2639388700000000   0.2320894900000000  0.3797930600000000  0.2360611300000000   0.3053282300000000  0.0081353900000000  0.9447893800000000   0.6946717700000000  0.5081353900000001  0.5552106200000000   0.6946717700000000  0.9918646100000000  0.0552106200000000   0.3053282300000000  0.4918646100000000  0.4447893800000000   0.0192257800000000  0.2403892800000000  0.7537458300000000   0.9807742200000000  0.7403892800000000  0.7462541700000000   0.9807742200000000  0.7596107200000000  0.2462541700000000   0.0192257800000000  0.2596107200000000  0.2537458300000000   0.1700356900000000  0.1848360600000000  0.9650498000000000   0.8299643100000000  0.6848360600000001  0.5349501999999999   0.8299643100000000  0.8151639400000000  0.0349502000000000   0.1700356900000000  0.3151639400000000  0.4650498000000000   0.3973399600000000  0.1437628000000000  0.1264615000000000   0.6026600400000000  0.6437628000000000  0.3735385000000000   0.6026600400000000  0.8562372000000000  0.8735385000000000   0.3973399600000000  0.3562372000000000  0.6264615000000000   0.1544455400000000  0.0391834400000000  0.1355257600000000   0.8455544600000000  0.5391834400000000  0.3644742400000000   0.8455544600000000  0.9608165600000000  0.8644742400000001   0.1544455400000000  0.4608165600000000  0.6355257599999999   0.0603866400000000  0.0220033600000000  0.3628218400000000   0.9396133600000000  0.5220033600000000  0.1371781600000000   0.9396133600000000  0.9779966400000000  0.6371781599999999   0.0603866400000000  0.4779966400000000  0.8628218400000001   0.3198084100000000  0.0728464500000000  0.3491456800000000   0.6801915900000000  0.5728464500000000  0.1508543200000000   0.6801915900000000  0.9271535500000000  0.6508543200000000   0.3198084100000000  0.4271535500000000  0.8491456800000000   0.5552227900000000  0.1734300000000000  0.3486213900000000   0.4447772100000000  0.6734300000000000  0.1513786100000000   0.4447772100000000  0.8265700000000000  0.6513786100000001   0.5552227900000000  0.3265700000000000  0.8486213900000000   0.8090976200000000  0.2435289500000000  0.4166595400000000   0.1909023800000000  0.7435289500000000  0.0833404600000000   0.1909023800000000  0.7564710500000000  0.5833404600000001   0.8090976200000000  0.2564710500000000  0.9166595399999999vasp-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     2     2 0.000 0.000 0.000