# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e46b5eda-8b93-4cfd-a9f0-2fcee8afccaa/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 Ba5B3CNO9 / C222_1 (20) / materials id 560326](https://mdr.nims.go.jp/datasets/71ad8b64-82cc-4ff8-8006-2b5fd6d61e0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   4</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>   4</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  36</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 Ba B C N O   1.0    10.4589653600000005    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.7251775100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9584491899999996 Ba B C N O  20  12   4   4  36Direct   0.7413673300000000  0.0000000000000000  0.5000000000000000   0.2586326700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.3613545300000000  0.7500000000000000   0.3647168600000000  0.1280080300000000  0.5647641299999999   0.5000000000000000  0.6444265900000000  0.7500000000000000   0.5000000000000000  0.6386454699999999  0.2500000000000000   0.5000000000000000  0.3555734100000000  0.2500000000000000   0.6352831400000001  0.1280080300000000  0.9352358700000000   0.6352831400000001  0.8719919700000001  0.0647641300000000   0.3647168600000000  0.8719919700000001  0.4352358700000000   0.2413673300000000  0.5000000000000000  0.5000000000000000   0.7586326700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.8613545300000001  0.7500000000000000   0.8647168600000000  0.6280080299999999  0.5647641299999999   0.0000000000000000  0.1444265900000000  0.7500000000000000   0.0000000000000000  0.1386454700000000  0.2500000000000000   0.0000000000000000  0.8555734100000000  0.2500000000000000   0.1352831400000000  0.6280080299999999  0.9352358700000000   0.1352831400000000  0.3719919700000000  0.0647641300000000   0.8647168600000000  0.3719919700000000  0.4352358700000000   0.3048424900000000  0.2102256000000000  0.9695551400000000   0.1278010600000000  0.0000000000000000  0.5000000000000000   0.8721989400000000  0.0000000000000000  0.0000000000000000   0.3048424900000000  0.7897744000000000  0.0304448600000000   0.6951575100000000  0.2102256000000000  0.5304448600000000   0.6951575100000000  0.7897744000000000  0.4695551400000000   0.8048424900000000  0.7102256000000000  0.9695551400000000   0.6278010600000000  0.5000000000000000  0.5000000000000000   0.3721989400000000  0.5000000000000000  0.0000000000000000   0.8048424900000000  0.2897744000000000  0.0304448600000000   0.1951575100000000  0.7102256000000000  0.5304448600000000   0.1951575100000000  0.2897744000000000  0.4695551400000000   0.5000000000000000  0.1158462200000000  0.2500000000000000   0.5000000000000000  0.8841537800000000  0.7500000000000000   0.0000000000000000  0.6158462200000000  0.2500000000000000   0.0000000000000000  0.3841537800000000  0.7500000000000000   0.5000000000000000  0.0355294000000000  0.2500000000000000   0.5000000000000000  0.9644706000000000  0.7500000000000000   0.0000000000000000  0.5355293999999999  0.2500000000000000   0.0000000000000000  0.4644706000000000  0.7500000000000000   0.6783582500000001  0.6883092700000000  0.0115118400000000   0.6783582500000001  0.3116907300000000  0.9884881599999999   0.3550900300000000  0.2946786000000000  0.0087682200000000   0.6204621400000000  0.8522504500000000  0.3836817900000000   0.9941359100000000  0.0000000000000000  0.5000000000000000   0.6449099700000001  0.2946786000000000  0.4912317800000000   0.3795378600000000  0.1477495500000000  0.8836817900000000   0.6204621400000000  0.1477495500000000  0.6163182100000000   0.8076248699999999  0.0019651900000000  0.1529296400000000   0.1923751300000000  0.9980348100000000  0.6529296400000000   0.0058640900000000  0.0000000000000000  0.0000000000000000   0.3550900300000000  0.7053214000000000  0.9912317800000000   0.3216417500000000  0.3116907300000000  0.5115118400000001   0.3216417500000000  0.6883092700000000  0.4884881600000000   0.8076248699999999  0.9980348100000000  0.8470703600000000   0.6449099700000001  0.7053214000000000  0.5087682200000000   0.1923751300000000  0.0019651900000000  0.3470703600000000   0.3795378600000000  0.8522504500000000  0.1163182100000000   0.1783582500000000  0.1883092700000000  0.0115118400000000   0.1783582500000000  0.8116907300000000  0.9884881599999999   0.8550900299999999  0.7946786000000000  0.0087682200000000   0.1204621400000000  0.3522504500000000  0.3836817900000000   0.4941359100000000  0.5000000000000000  0.5000000000000000   0.1449099700000000  0.7946786000000000  0.4912317800000000   0.8795378600000000  0.6477495500000000  0.8836817900000000   0.1204621400000000  0.6477495500000000  0.6163182100000000   0.3076248700000000  0.5019651900000000  0.1529296400000000   0.6923751300000001  0.4980348100000000  0.6529296400000000   0.5058640900000000  0.5000000000000000  0.0000000000000000   0.8550900299999999  0.2053214000000000  0.9912317800000000   0.8216417499999999  0.8116907300000000  0.5115118400000001   0.8216417499999999  0.1883092700000000  0.4884881600000000   0.3076248700000000  0.4980348100000000  0.8470703600000000   0.1449099700000000  0.2053214000000000  0.5087682200000000   0.6923751300000001  0.5019651900000000  0.3470703600000000   0.8795378600000000  0.3522504500000000  0.1163182100000000vasp-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     1     2 0.000 0.000 0.000