# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2eb4679-11b2-412c-83d1-3e28e3464252/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 HgP14Pb / Pnma (62) / materials id 22574](https://mdr.nims.go.jp/datasets/d8b3af8f-bbf3-4d87-9288-dec79ff3d3a7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 112</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>   8</c><c>Hg</c><c>    200.59000000</c><c>     12.00000000</c><c>  PAW_PBE Hg 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 331.552000     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 P Hg Pb   1.0    12.6948748100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8636921100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4621540100000008 P Hg Pb  56   4   4Direct   0.8283901400000000  0.9237534500000000  0.6539212500000000   0.3644042600000000  0.5443678300000000  0.6439167400000000   0.6355957400000001  0.0443678300000000  0.3560832600000000   0.1355957400000000  0.4556321700000000  0.1439167400000000   0.4640559500000000  0.7500000000000000  0.3372650100000000   0.5359440500000000  0.2500000000000000  0.6627349900000000   0.0359440500000000  0.2500000000000000  0.8372650100000000   0.9640559500000000  0.7500000000000000  0.1627349900000000   0.4646117300000000  0.0761171000000000  0.3475456100000000   0.5353882700000000  0.5761171000000000  0.6524543899999999   0.0353882700000000  0.9238829000000000  0.8475456100000001   0.9646117300000000  0.4238829000000000  0.1524543900000000   0.5353882700000000  0.9238829000000000  0.6524543899999999   0.4646117300000000  0.4238829000000000  0.3475456100000000   0.9646117300000000  0.0761171000000000  0.1524543900000000   0.0353882700000000  0.5761171000000000  0.8475456100000001   0.4346090400000000  0.2500000000000000  0.2182938700000000   0.5653909600000000  0.7500000000000000  0.7817061300000000   0.0653909600000000  0.7500000000000000  0.7182938700000000   0.9346090400000000  0.2500000000000000  0.2817061300000000   0.4228753200000000  0.5835177300000001  0.2061107300000000   0.5771246800000001  0.0835177300000000  0.7938892700000000   0.0771246800000000  0.4164822700000000  0.7061107300000000   0.9228753199999999  0.9164822700000000  0.2938892700000000   0.5771246800000001  0.4164822700000000  0.7938892700000000   0.4228753200000000  0.9164822700000000  0.2061107300000000   0.9228753199999999  0.5835177300000001  0.2938892700000000   0.0771246800000000  0.0835177300000000  0.7061107300000000   0.0743958100000000  0.2500000000000000  0.4106145600000000   0.9256041900000000  0.7500000000000000  0.5893854400000000   0.4256041900000000  0.7500000000000000  0.9106145600000000   0.5743958100000000  0.2500000000000000  0.0893854400000000   0.0638653100000000  0.5804830400000001  0.4279782800000000   0.9361346900000000  0.0804830400000000  0.5720217200000000   0.4361346900000000  0.4195169600000000  0.9279782800000000   0.5638653100000000  0.9195169599999999  0.0720217200000000   0.9361346900000000  0.4195169600000000  0.5720217200000000   0.0638653100000000  0.9195169599999999  0.4279782800000000   0.5638653100000000  0.5804830400000001  0.0720217200000000   0.4361346900000000  0.0804830400000000  0.9279782800000000   0.1624737300000000  0.7500000000000000  0.3586666000000000   0.8375262700000000  0.2500000000000000  0.6413333999999999   0.3375262700000000  0.2500000000000000  0.8586666000000001   0.6624737300000000  0.7500000000000000  0.1413334000000000   0.1716098600000000  0.0762465500000000  0.3460787500000000   0.8283901400000000  0.5762465500000000  0.6539212500000000   0.3283901400000000  0.9237534500000000  0.8460787500000000   0.6716098600000000  0.4237534500000000  0.1539212500000000   0.6355957400000001  0.4556321700000000  0.3560832600000000   0.1716098600000000  0.4237534500000000  0.3460787500000000   0.6716098600000000  0.0762465500000000  0.1539212500000000   0.3283901400000000  0.5762465500000000  0.8460787500000000   0.1355957400000000  0.0443678300000000  0.1439167400000000   0.8644042600000000  0.5443678300000000  0.8560832600000000   0.3644042600000000  0.9556321700000000  0.6439167400000000   0.8644042600000000  0.9556321700000000  0.8560832600000000   0.1872105300000000  0.2500000000000000  0.0132716200000000   0.6872105300000000  0.2500000000000000  0.4867283800000000   0.3127894700000000  0.7500000000000000  0.5132716200000000   0.8127894700000000  0.7500000000000000  0.9867283800000000   0.1761335000000000  0.7500000000000000  0.0925906700000000   0.8238665000000001  0.2500000000000000  0.9074093300000000   0.3238665000000000  0.2500000000000000  0.5925906700000000   0.6761334999999999  0.7500000000000000  0.4074093300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     1     2     2 0.000 0.000 0.000