# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dd3af100-4a26-4974-9c3c-511643143cad/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 MgBHO3 / P2_1/c (14) / materials id 23748](https://mdr.nims.go.jp/datasets/a28efec1-bbc6-4e70-be86-980a4ff236d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 H B O Mg   1.0     3.1209285699999998    0.0000000000000000   -0.0066825000000000     0.0000000000000000   10.3765349100000002    0.0000000000000000    -1.2906119000000000    0.0000000000000000   12.5357331999999992 H B O Mg   8   8  24   8Direct   0.8824221200000000  0.7534088900000000  0.6621858199999999   0.1175778800000000  0.2534088900000000  0.8378141800000000   0.1175778800000000  0.2465911100000000  0.3378141800000000   0.8824221200000000  0.7465911100000000  0.1621858200000000   0.3074506800000000  0.8795437600000000  0.8085641200000000   0.6925493200000000  0.3795437600000000  0.6914358800000000   0.6925493200000000  0.1204562400000000  0.1914358800000000   0.3074506800000000  0.6204562400000000  0.3085641200000000   0.2349477800000000  0.8315832100000000  0.3611422000000000   0.7650522200000001  0.3315832100000000  0.1388578000000000   0.7650522200000001  0.1684167900000000  0.6388578000000000   0.2349477800000000  0.6684167900000000  0.8611422000000000   0.3723958300000000  0.9528574200000000  0.1929427800000000   0.6276041700000000  0.4528574200000000  0.3070572200000000   0.6276041700000000  0.0471425800000000  0.8070572200000000   0.3723958300000000  0.5471425800000000  0.6929427800000000   0.2202632800000000  0.9374251900000000  0.4241384000000000   0.7797367200000000  0.4374251900000000  0.0758616000000000   0.7797367200000000  0.0625748100000000  0.5758616000000000   0.2202632800000000  0.5625748100000000  0.9241384000000000   0.2237163600000000  0.7065219600000000  0.3972547600000000   0.7762836399999999  0.2065219600000000  0.1027452400000000   0.7762836399999999  0.2934780400000000  0.6027452400000000   0.2237163600000000  0.7934780400000000  0.8972547600000000   0.2615017300000000  0.8455421800000000  0.2506740200000000   0.7384982700000000  0.3455421800000000  0.2493259800000000   0.7384982700000000  0.1544578200000000  0.7493259800000001   0.2615017300000000  0.6544578200000000  0.7506740199999999   0.3935163300000000  0.5507600200000000  0.2535748100000000   0.6064836700000000  0.0507600200000000  0.2464251900000000   0.6064836700000000  0.4492399800000000  0.7464251900000001   0.3935163300000000  0.9492399800000000  0.7535748100000000   0.2800767600000000  0.9566091000000000  0.0847282700000000   0.7199232400000000  0.4566091000000000  0.4152717300000000   0.7199232400000000  0.0433909000000000  0.9152717300000000   0.2800767600000000  0.5433909000000000  0.5847282700000000   0.7985588700000000  0.7066364000000001  0.0920259700000000   0.2014411300000000  0.2066364000000000  0.4079740300000000   0.2014411300000000  0.2933636000000000  0.9079740300000000   0.7985588700000000  0.7933635999999999  0.5920259700000000   0.2955848600000000  0.9203118100000000  0.5886757300000001   0.7044151400000001  0.4203118100000000  0.9113242700000000   0.7044151400000001  0.0796881900000000  0.4113242700000000   0.2955848600000000  0.5796881899999999  0.0886757300000000   0.7623178400000000  0.6365820200000001  0.4956523900000000   0.2376821600000000  0.1365820200000000  0.0043476100000000   0.2376821600000000  0.3634179800000000  0.5043476099999999   0.7623178400000000  0.8634179800000000  0.9956523900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     6     2     2 0.000 0.000 0.000