# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8abf4eb6-cdc3-422e-9220-b15c6e63d0c7/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 SnHgP14 / Pnma (62) / materials id 16403](https://mdr.nims.go.jp/datasets/5772f550-d8b9-423b-979f-51aa35ddabcb)

## 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>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 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>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 Sn Hg   1.0    12.6329122500000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8377016899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4317882799999992 P Sn Hg  56   4   4Direct   0.9646806999999999  0.7500000000000000  0.8375177300000000   0.0353193000000000  0.2500000000000000  0.1624822700000000   0.5353193000000001  0.2500000000000000  0.3375177300000000   0.4646807000000000  0.7500000000000000  0.6624822699999999   0.9233629000000000  0.7500000000000000  0.4098819900000000   0.0766371000000000  0.2500000000000000  0.5901180100000001   0.5766371000000000  0.2500000000000000  0.9098819900000000   0.4233629000000000  0.7500000000000000  0.0901180100000000   0.0351426700000000  0.5757977100000000  0.1506941400000000   0.9648573300000000  0.0757977100000000  0.8493058600000000   0.4648573300000000  0.4242022900000000  0.6506941399999999   0.5351426699999999  0.9242022900000000  0.3493058600000000   0.9648573300000000  0.4242022900000000  0.8493058600000000   0.0351426700000000  0.9242022900000000  0.1506941400000000   0.5351426699999999  0.5757977100000000  0.3493058600000000   0.4648573300000000  0.0757977100000000  0.6506941399999999   0.0774995000000000  0.0828821800000000  0.2934087100000000   0.9225004999999999  0.5828821800000000  0.7065912900000000   0.4225005000000000  0.9171178200000000  0.7934087100000000   0.5774995000000001  0.4171178200000000  0.2065912900000000   0.9225004999999999  0.9171178200000000  0.7065912900000000   0.0774995000000000  0.4171178200000000  0.2934087100000000   0.5774995000000001  0.0828821800000000  0.2065912900000000   0.4225005000000000  0.5828821800000000  0.7934087100000000   0.0641902500000000  0.5801388300000000  0.5725460499999999   0.9358097500000000  0.0801388300000000  0.4274539500000000   0.4358097500000000  0.4198611700000000  0.0725460500000000   0.5641902500000000  0.9198611700000000  0.9274539500000000   0.9358097500000000  0.4198611700000000  0.4274539500000000   0.0641902500000000  0.9198611700000000  0.5725460499999999   0.5641902500000000  0.5801388300000000  0.9274539500000000   0.4358097500000000  0.0801388300000000  0.0725460500000000   0.3261840400000000  0.5753125900000000  0.1543580600000000   0.6738159600000000  0.0753125900000000  0.8456419400000000   0.1738159600000000  0.4246874100000000  0.6543580600000001   0.8261840400000000  0.9246874100000000  0.3456419400000000   0.6738159600000000  0.4246874100000000  0.8456419400000000   0.3261840400000000  0.9246874100000000  0.1543580600000000   0.8261840400000000  0.5753125900000000  0.3456419400000000   0.1738159600000000  0.0753125900000000  0.6543580600000001   0.3633696600000000  0.5414669999999999  0.3567874300000000   0.6366303400000000  0.0414670000000000  0.6432125700000000   0.1366303400000000  0.4585330000000000  0.8567874300000000   0.8633696600000000  0.9585330000000000  0.1432125700000000   0.6366303400000000  0.4585330000000000  0.6432125700000000   0.3633696600000000  0.9585330000000000  0.3567874300000000   0.8633696600000000  0.5414669999999999  0.1432125700000000   0.1366303400000000  0.0414670000000000  0.8567874300000000   0.0640613300000000  0.7500000000000000  0.2806719900000000   0.9359386700000000  0.2500000000000000  0.7193280100000000   0.4359386700000000  0.2500000000000000  0.7806719900000000   0.5640613300000000  0.7500000000000000  0.2193280100000000   0.1627957200000000  0.7500000000000000  0.6429605300000000   0.8372042800000000  0.2500000000000000  0.3570394700000000   0.3372042800000000  0.2500000000000000  0.1429605300000000   0.6627957200000000  0.7500000000000000  0.8570394700000000   0.1708333100000000  0.7500000000000000  0.9004695900000000   0.8291666900000000  0.2500000000000000  0.0995304100000000   0.3291666900000000  0.2500000000000000  0.4004695900000000   0.6708333100000000  0.7500000000000000  0.5995304100000001   0.8127621200000000  0.7500000000000000  0.0145887700000000   0.1872378800000000  0.2500000000000000  0.9854112300000000   0.6872378800000001  0.2500000000000000  0.5145887700000000   0.3127621200000000  0.7500000000000000  0.4854112300000000vasp-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