# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2755733e-7e85-421a-8d81-eb5d0b010f86/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 NaUBO5 / Pbcm (57) / materials id 557744](https://mdr.nims.go.jp/datasets/6c84a214-25a1-4e49-a9c0-965a9b4b592e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  16</c><c>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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 U B O   1.0     5.8594955500000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5896624900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8273604800000003 Na U B O   4   4   4  20Direct   0.6078565400000000  0.2500000000000000  0.0000000000000000   0.3921434600000000  0.7500000000000000  0.5000000000000000   0.6078565400000000  0.2500000000000000  0.5000000000000000   0.3921434600000000  0.7500000000000000  0.0000000000000000   0.8999402500000000  0.5654435000000000  0.7500000000000000   0.1000597500000000  0.4345565000000000  0.2500000000000000   0.8999402500000000  0.9345565000000000  0.2500000000000000   0.1000597500000000  0.0654435000000000  0.7500000000000000   0.2011446300000000  0.3506902900000000  0.7500000000000000   0.7988553700000001  0.6493097100000000  0.2500000000000000   0.7988553700000001  0.8506902900000000  0.7500000000000000   0.2011446300000000  0.1493097100000000  0.2500000000000000   0.8682018000000000  0.5880165200000000  0.0811994300000000   0.8682018000000000  0.9119834800000000  0.5811994300000001   0.1473232100000000  0.6739097800000000  0.7500000000000000   0.6589582899999999  0.0453442900000000  0.2500000000000000   0.1317982000000000  0.0880165200000000  0.0811994300000000   0.6804113400000000  0.7390672100000000  0.7500000000000000   0.1317982000000000  0.4119834800000000  0.9188005700000000   0.3195886600000000  0.2609327900000000  0.2500000000000000   0.6589582899999999  0.4546557100000000  0.7500000000000000   0.8526767900000000  0.1739097800000000  0.7500000000000000   0.3410417100000000  0.5453442900000001  0.2500000000000000   0.1317982000000000  0.4119834800000000  0.5811994300000001   0.3195886600000000  0.2390672100000000  0.7500000000000000   0.8682018000000000  0.5880165200000000  0.4188005700000000   0.1473232100000000  0.8260902200000000  0.2500000000000000   0.6804113400000000  0.7609327900000000  0.2500000000000000   0.1317982000000000  0.0880165200000000  0.4188005700000000   0.3410417100000000  0.9546557100000000  0.7500000000000000   0.8682018000000000  0.9119834800000000  0.9188005700000000   0.8526767900000000  0.3260902200000000  0.2500000000000000vasp-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     3     2     3 0.000 0.000 0.000