# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f301592d-bc88-4792-9673-2cfc8cdc6554/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 SnH22(Cl3O5)2 / P2_1/c (14) / materials id 554808](https://mdr.nims.go.jp/datasets/826f1052-2614-43a8-965a-f9579bbb45a6)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 3 3 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 2Sn 118.71000000 14.00000000 PAW_PBE Sn_d 06Sep2000 44H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 12Cl 35.45300000 7.00000000 PAW_PBE Cl 06Sep2000 20O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 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 Sn H Cl O 1.0 8.8825059900000003 0.0000000000000000 0.0017512800000000 0.0000000000000000 7.1013717300000003 0.0000000000000000 -8.1956470800000005 0.0000000000000000 13.7697441200000004 Sn H Cl O 2 44 12 20Direct 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.4614782300000000 0.6088120100000001 0.2432800900000000 0.5385217700000000 0.3911879900000000 0.7567199099999999 0.3657328000000000 0.7056667999999999 0.1376472100000000 0.8622744900000000 0.7574715599999999 0.2121105200000000 0.5385217700000000 0.1088120100000000 0.2567199100000000 0.8622744900000000 0.7425284400000001 0.7121105200000000 0.5243427800000000 0.5049782500000000 0.1433395700000000 0.1380227100000000 0.1103656600000000 0.4121779800000000 0.9679157700000000 0.4914806700000000 0.1869029600000000 0.8619772900000000 0.8896343400000000 0.5878220199999999 0.3219493800000000 0.4908259300000000 0.3086481200000000 0.1380227100000000 0.3896343400000000 0.9121779800000001 0.0320842300000000 0.5085193299999999 0.8130970399999999 0.8382646800000000 0.8046695900000000 0.3024198800000000 0.3101248400000000 0.5361352300000000 0.8792999000000000 0.5292570599999999 0.9918669800000000 0.8896087699999999 0.0320842300000000 0.9914806700000000 0.3130970400000000 0.5800219099999999 0.2250304100000000 0.6310617900000000 0.1617353200000000 0.3046695900000000 0.1975801200000000 0.6342672000000000 0.2056668000000000 0.3623527900000000 0.1617353200000000 0.1953304100000000 0.6975801200000000 0.5800219099999999 0.2749695900000000 0.1310617900000000 0.3101248400000000 0.9638647700000000 0.3792999000000000 0.4614782300000000 0.8911879900000000 0.7432800900000001 0.4199780900000000 0.7749695900000000 0.3689382100000000 0.6342672000000000 0.2943332000000000 0.8623527900000000 0.6898751599999999 0.0361352300000000 0.6207001000000000 0.4707429400000000 0.4918669800000000 0.6103912300000001 0.3657328000000000 0.7943332000000000 0.6376472100000000 0.6780506200000000 0.9908259300000000 0.1913518800000000 0.5292570599999999 0.5081330200000000 0.3896087700000000 0.3219493800000000 0.0091740700000000 0.8086481200000000 0.4199780900000000 0.7250304100000000 0.8689382100000000 0.8619772900000000 0.6103656600000000 0.0878220200000000 0.6898751599999999 0.4638647700000000 0.1207001000000000 0.8382646800000000 0.6953304100000000 0.8024198800000000 0.1377255100000000 0.2574715600000000 0.2878894800000000 0.4756572200000000 0.0049782500000000 0.3566604300000000 0.4707429400000000 0.0081330200000000 0.1103912300000000 0.1377255100000000 0.2425284400000000 0.7878894800000000 0.4756572200000000 0.4950217500000000 0.8566604300000000 0.9679157700000000 0.0085193300000000 0.6869029600000001 0.5243427800000000 0.9950217500000000 0.6433395700000000 0.6780506200000000 0.5091740700000000 0.6913518800000000 0.8453840400000000 0.8027860300000000 0.4472730300000000 0.8553579900000000 0.1022938700000000 0.8333545000000000 0.1546159600000000 0.3027860300000000 0.0527269700000000 0.7535021500000000 0.3713798100000000 0.5119056799999999 0.1446420100000000 0.6022938700000000 0.6666455000000000 0.7535021500000000 0.1286201900000000 0.0119056800000000 0.8553579900000000 0.3977061300000000 0.3333545000000000 0.2464978500000000 0.6286201900000000 0.4880943200000000 0.1546159600000000 0.1972139700000000 0.5527269699999999 0.8453840400000000 0.6972139700000000 0.9472730300000000 0.1446420100000000 0.8977061300000000 0.1666455000000000 0.2464978500000000 0.8713798100000000 0.9880943200000000 0.4293751700000000 0.9244695100000000 0.8351267800000000 0.5263017400000001 0.3593809000000000 0.8144415100000000 0.8591732100000000 0.9283752400000000 0.6464134800000000 0.1408267900000000 0.0716247600000000 0.3535865200000000 0.5706248300000001 0.4244695100000000 0.6648732200000000 0.4736982600000000 0.8593809000000000 0.6855584900000000 0.1408267900000000 0.4283752400000000 0.8535865200000000 0.8543924100000000 0.8642991600000001 0.2516903900000000 0.8591732100000000 0.5716247600000000 0.1464134800000000 0.5263017400000001 0.1406191000000000 0.3144415100000000 0.4291496600000000 0.5878332200000000 0.8926013000000000 0.1456075900000000 0.1357008400000000 0.7483096100000000 0.4293751700000000 0.5755304900000000 0.3351267800000000 0.4291496600000000 0.9121667800000000 0.3926013000000000 0.8543924100000000 0.6357008399999999 0.7516903900000000 0.4736982600000000 0.6406191000000000 0.1855584900000000 0.5706248300000001 0.0755304900000000 0.1648732200000000 0.5708503400000000 0.0878332200000000 0.6073987000000001 0.1456075900000000 0.3642991600000000 0.2483096100000000 0.5708503400000000 0.4121667800000000 0.1073987000000000vasp-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