# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ecc1f462-109d-4937-9b25-04d3f73ba29b/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 Hg3(BO3)2 / R-3c (167) / materials id 4710](https://mdr.nims.go.jp/datasets/059816b9-ddb3-43c9-8b94-d0f90c605dd7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </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 B O Hg   1.0     8.9358789999999999    0.0000000000000000    0.0000000000000000    -4.4679395099999999    7.7386982099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2028219000000000 B O Hg  12  36  18Direct   0.3333333300000000  0.6666666700000000  0.7772956100000000   0.3333333300000000  0.6666666700000000  0.5560377200000000   0.3333333300000000  0.6666666700000000  0.2772956100000000   0.3333333300000000  0.6666666700000000  0.0560377200000000   0.0000000000000000  0.0000000000000000  0.1106289400000000   0.0000000000000000  0.0000000000000000  0.8893710600000000   0.0000000000000000  0.0000000000000000  0.6106289400000000   0.0000000000000000  0.0000000000000000  0.3893710600000000   0.6666666700000000  0.3333333300000000  0.4439622800000000   0.6666666700000000  0.3333333300000000  0.2227043900000000   0.6666666700000000  0.3333333300000000  0.9439622800000000   0.6666666700000000  0.3333333300000000  0.7227043900000000   0.4070513300000000  0.5627401500000000  0.5558657600000000   0.1556888200000000  0.5929486700000000  0.5558657600000000   0.4372598500000000  0.8443111800000000  0.5558657600000000   0.5109778500000000  0.7705931900000000  0.2774675800000000   0.2294068100000000  0.7403846599999999  0.2774675800000000   0.2596153400000000  0.4890221500000000  0.2774675800000000   0.5109778500000000  0.7403846599999999  0.7774675799999999   0.2596153400000000  0.7705931900000000  0.7774675799999999   0.2294068100000000  0.4890221500000000  0.7774675799999999   0.4372598500000000  0.5929486700000000  0.0558657600000000   0.4070513300000000  0.8443111800000000  0.0558657600000000   0.1556888200000000  0.5627401500000000  0.0558657600000000   0.0737180000000000  0.8960734800000000  0.8891990900000000   0.8223554800000000  0.9262820000000000  0.8891990900000000   0.1039265200000000  0.1776445200000000  0.8891990900000000   0.1776445200000000  0.1039265200000000  0.6108009100000000   0.8960734800000000  0.0737180000000000  0.6108009100000000   0.9262820000000000  0.8223554800000000  0.6108009100000000   0.1776445200000000  0.0737180000000000  0.1108009100000000   0.9262820000000000  0.1039265200000000  0.1108009100000000   0.8960734800000000  0.8223554800000000  0.1108009100000000   0.1039265200000000  0.9262820000000000  0.3891990900000000   0.0737180000000000  0.1776445200000000  0.3891990900000000   0.8223554800000000  0.8960734800000000  0.3891990900000000   0.7403846599999999  0.2294068100000000  0.2225324200000000   0.4890221500000000  0.2596153400000000  0.2225324200000000   0.7705931900000000  0.5109778500000000  0.2225324200000000   0.8443111800000000  0.4372598500000000  0.9441342400000000   0.5627401500000000  0.4070513300000000  0.9441342400000000   0.5929486700000000  0.1556888200000000  0.9441342400000000   0.8443111800000000  0.4070513300000000  0.4441342400000000   0.5929486700000000  0.4372598500000000  0.4441342400000000   0.5627401500000000  0.1556888200000000  0.4441342400000000   0.7705931900000000  0.2596153400000000  0.7225324200000001   0.7403846599999999  0.5109778500000000  0.7225324200000001   0.4890221500000000  0.2294068100000000  0.7225324200000001   0.0198892400000000  0.6865559100000000  0.0833333300000000   0.6666666700000000  0.9801107600000000  0.0833333300000000   0.3134440900000000  0.3333333300000000  0.0833333300000000   0.6467774200000000  0.6467774200000000  0.2500000000000000   0.0000000000000000  0.3532225800000000  0.2500000000000000   0.3532225800000000  0.0000000000000000  0.2500000000000000   0.6865559100000000  0.0198892400000000  0.4166666700000000   0.3333333300000000  0.3134440900000000  0.4166666700000000   0.9801107600000000  0.6666666700000000  0.4166666700000000   0.3134440900000000  0.9801107600000000  0.5833333300000000   0.6666666700000000  0.6865559100000000  0.5833333300000000   0.0198892400000000  0.3333333300000000  0.5833333300000000   0.3532225800000000  0.3532225800000000  0.7500000000000000   0.0000000000000000  0.6467774200000000  0.7500000000000000   0.6467774200000000  0.0000000000000000  0.7500000000000000   0.9801107600000000  0.3134440900000000  0.9166666700000000   0.3333333300000000  0.0198892400000000  0.9166666700000000   0.6865559100000000  0.6666666700000000  0.9166666700000000vasp-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     3     1 0.000 0.000 0.000