# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4e609ea8-3be4-4492-9f71-7adf62b038c5/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 Sn15Os3O14 / Cm (8) / materials id 28456](https://mdr.nims.go.jp/datasets/4eef74e8-bfec-40bc-b2d7-e77ee93027f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  60</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  12</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </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 O Sn Os   1.0    12.4523308400000001    0.0000000000000000    0.0025260900000000     0.0000000000000000    7.1237895599999996    0.0000000000000000    -4.1126586800000000    0.0000000000000000   12.2949582199999998 O Sn Os  28  30   6Direct   0.7251016900000000  0.5000000000000000  0.2525187300000000   0.9895155500000000  0.2462227800000000  0.8143692900000000   0.9895155500000000  0.7537772200000000  0.8143692900000000   0.7005145100000000  0.2749876200000000  0.4068389100000000   0.7005145100000000  0.7250123800000000  0.4068389100000000   0.8444500200000000  0.5000000000000000  0.6349541100000000   0.9242256900000000  0.5000000000000000  0.4111220200000000   0.6235695400000000  0.0000000000000000  0.9411543700000000   0.6231055300000000  0.5000000000000000  0.5261357400000000   0.9586889000000000  0.0000000000000000  0.9901999500000001   0.9085487800000001  0.7852208200000000  0.5333616500000000   0.9085487800000001  0.2147791800000000  0.5333616500000000   0.5858870700000001  0.2329301300000000  0.1148934200000000   0.5858870700000001  0.7670698700000000  0.1148934200000000   0.2251016900000000  0.0000000000000000  0.2525187300000000   0.4895155500000000  0.7462227800000000  0.8143692900000000   0.4895155500000000  0.2537772200000000  0.8143692900000000   0.2005145100000000  0.7749876200000000  0.4068389100000000   0.2005145100000000  0.2250123800000000  0.4068389100000000   0.3444500200000000  0.0000000000000000  0.6349541100000000   0.4242256900000000  0.0000000000000000  0.4111220200000000   0.1235695400000000  0.5000000000000000  0.9411543700000000   0.1231055300000000  0.0000000000000000  0.5261357400000000   0.4586889000000000  0.5000000000000000  0.9901999500000001   0.4085487800000000  0.2852208200000000  0.5333616500000000   0.4085487800000000  0.7147791800000001  0.5333616500000000   0.0858870700000000  0.7329301300000000  0.1148934200000000   0.0858870700000000  0.2670698700000000  0.1148934200000000   0.9091087799999999  0.7622256500000000  0.0885203900000000   0.8360113800000000  0.7411902400000000  0.3467490000000000   0.8360113800000000  0.2588097600000000  0.3467490000000000   0.5148043900000000  0.5000000000000000  0.6202735500000001   0.6694587100000000  0.2399678100000000  0.8380804400000000   0.6694587100000000  0.7600321900000000  0.8380804400000000   0.6508601700000001  0.5000000000000000  0.0802139200000000   0.9409577800000000  0.5000000000000000  0.8700507399999999   0.5952719100000000  0.5000000000000000  0.3410053000000000   0.7464198100000000  0.2571673500000000  0.5750227100000000   0.7464198100000000  0.7428326500000000  0.5750227100000000   0.9869112799999999  0.5000000000000000  0.5802562900000000   0.9023159500000000  0.0000000000000000  0.8218373800000001   0.9091087799999999  0.2377743500000000  0.0885203900000000   0.6794068200000001  0.0000000000000000  0.1105426500000000   0.4091087800000000  0.2622256500000000  0.0885203900000000   0.3360113800000000  0.2411902400000000  0.3467490000000000   0.3360113800000000  0.7588097600000000  0.3467490000000000   0.0148043900000000  0.0000000000000000  0.6202735500000001   0.1694587100000000  0.7399678100000000  0.8380804400000000   0.1694587100000000  0.2600321900000000  0.8380804400000000   0.1508601700000000  0.0000000000000000  0.0802139200000000   0.4409577800000000  0.0000000000000000  0.8700507399999999   0.0952719100000000  0.0000000000000000  0.3410053000000000   0.2464198100000000  0.7571673500000000  0.5750227100000000   0.2464198100000000  0.2428326500000000  0.5750227100000000   0.4869112800000000  0.0000000000000000  0.5802562900000000   0.4023159500000000  0.5000000000000000  0.8218373800000001   0.4091087800000000  0.7377743500000000  0.0885203900000000   0.1794068200000000  0.5000000000000000  0.1105426500000000   0.7887958600000000  0.5000000000000000  0.9649265299999999   0.8844586700000000  0.0000000000000000  0.2313051300000000   0.6974364900000001  0.0000000000000000  0.6943020400000000   0.2887958600000000  0.0000000000000000  0.9649265299999999   0.3844586700000000  0.5000000000000000  0.2313051300000000   0.1974364900000000  0.5000000000000000  0.6943020400000000vasp-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     2     3     2 0.000 0.000 0.000