# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f6a10a2f-f4b0-4498-8cc3-641654a2a024/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 SnPCl9 / Cmme (67) / materials id 569653](https://mdr.nims.go.jp/datasets/e2f1c44b-c4ec-4e89-9e08-80526ee4df76)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Sn P Cl   1.0    16.5855731900000016    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.9929967000000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4452585800000000 Sn P Cl   4   4  36Direct   0.5000000000000000  0.2500000000000000  0.0961883400000000   0.0000000000000000  0.2500000000000000  0.9038116600000000   0.0000000000000000  0.7500000000000000  0.0961883400000000   0.5000000000000000  0.7500000000000000  0.9038116600000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.4209038100000000  0.2734115000000000   0.8173480700000000  0.5938830300000000  0.6767392600000000   0.6826519300000000  0.9061169700000000  0.3232607400000000   0.8173480700000000  0.0938830300000000  0.3232607400000000   0.8173480700000000  0.4061169700000000  0.3232607400000000   0.1474162100000000  0.2500000000000000  0.9105928900000000   0.6826519300000000  0.4061169700000000  0.6767392600000000   0.6826519300000000  0.5938830300000000  0.3232607400000000   0.8173480700000000  0.9061169700000000  0.6767392600000000   0.0000000000000000  0.4209038100000000  0.7265885000000001   0.0000000000000000  0.0790961900000000  0.7265885000000001   0.6826519300000000  0.0938830300000000  0.6767392600000000   0.0000000000000000  0.2500000000000000  0.2700864500000000   0.8525837900000000  0.2500000000000000  0.9105928900000000   0.5000000000000000  0.0790961900000000  0.2734115000000000   0.6474162100000000  0.2500000000000000  0.0894071100000000   0.5000000000000000  0.2500000000000000  0.7299135500000000   0.3525837900000000  0.2500000000000000  0.0894071100000000   0.0000000000000000  0.9209038100000000  0.2734115000000000   0.3173480700000000  0.0938830300000000  0.6767392600000000   0.1826519300000000  0.4061169700000000  0.3232607400000000   0.3173480700000000  0.5938830300000000  0.3232607400000000   0.3173480700000000  0.9061169700000000  0.3232607400000000   0.6474162100000000  0.7500000000000000  0.9105928900000000   0.1826519300000000  0.9061169700000000  0.6767392600000000   0.1826519300000000  0.0938830300000000  0.3232607400000000   0.3173480700000000  0.4061169700000000  0.6767392600000000   0.5000000000000000  0.9209038100000000  0.7265885000000001   0.5000000000000000  0.5790961900000000  0.7265885000000001   0.1826519300000000  0.5938830300000000  0.6767392600000000   0.5000000000000000  0.7500000000000000  0.2700864500000000   0.3525837900000000  0.7500000000000000  0.9105928900000000   0.0000000000000000  0.5790961900000000  0.2734115000000000   0.1474162100000000  0.7500000000000000  0.0894071100000000   0.0000000000000000  0.7500000000000000  0.7299135500000000   0.8525837900000000  0.7500000000000000  0.0894071100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3 0.000 0.000 0.000