# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3efdccd3-9fda-4edf-87d0-b5bcf2f914e2/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 Sr2AlCO3F5 / P2_1/c (14) / materials id 555467](https://mdr.nims.go.jp/datasets/a8080a23-e224-4085-b98b-0d05a68e33fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  40</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 Sr Al C O F   1.0     5.4557267100000004    0.0000000000000000    0.0043275500000000     0.0000000000000000    8.6663355499999994    0.0000000000000000    -3.5486669499999999    0.0000000000000000   12.9775709399999997 Sr Al C O F   8   4   4  12  20Direct   0.3048509200000000  0.8594835400000000  0.5879916400000000   0.6951490800000000  0.3594835400000000  0.9120083600000000   0.6924863800000001  0.6091879200000000  0.4020770500000000   0.3075136200000000  0.1091879200000000  0.0979229500000000   0.3075136200000000  0.3908120800000000  0.5979229500000001   0.6951490800000000  0.1405164600000000  0.4120083600000000   0.6924863800000001  0.8908120800000000  0.9020770500000000   0.3048509200000000  0.6405164600000000  0.0879916400000000   0.8022231000000000  0.1280263900000000  0.6689987200000000   0.1977769000000000  0.8719736100000000  0.3310012800000000   0.8022231000000000  0.3719736100000000  0.1689987200000000   0.1977769000000000  0.6280263900000000  0.8310012800000000   0.8251729400000000  0.6247665099999999  0.6387955000000001   0.8251729400000000  0.8752334900000001  0.1387955000000000   0.1748270600000000  0.1247665100000000  0.8612045000000000   0.1748270600000000  0.3752334900000000  0.3612045000000000   0.0014056000000000  0.1241513400000000  0.9108853900000000   0.9985944000000000  0.8758486599999999  0.0891146100000000   0.1200910600000000  0.1287734700000000  0.7619676700000000   0.4117583000000000  0.1211905000000000  0.9133942100000000   0.5882417000000000  0.6211905000000000  0.5866057900000000   0.0014056000000000  0.3758486600000000  0.4108853900000000   0.8799089400000000  0.8712265299999999  0.2380323300000000   0.8799089400000000  0.6287734700000001  0.7380323300000000   0.1200910600000000  0.3712265300000000  0.2619676700000000   0.5882417000000000  0.8788095000000000  0.0866057900000000   0.4117583000000000  0.3788095000000000  0.4133942100000000   0.9985944000000000  0.6241513400000001  0.5891146100000000   0.3301244500000000  0.7249666500000000  0.2657959600000000   0.1088128300000000  0.7780097900000000  0.9101835000000000   0.5121873000000000  0.8714414900000000  0.4307696900000000   0.5121873000000000  0.6285585100000000  0.9307696900000000   0.4878127000000000  0.1285585100000000  0.5692303100000000   0.3256320400000000  0.0295364700000000  0.2736847100000000   0.3301244500000000  0.7750333500000000  0.7657959599999999   0.0892333100000000  0.0081514300000000  0.4129845600000000   0.8911871700000000  0.2219902100000000  0.0898165000000000   0.9107666900000000  0.5081514300000001  0.0870154400000000   0.6743679600000000  0.9704635300000000  0.7263152900000001   0.6698755500000000  0.2249666500000000  0.2342040400000000   0.6698755500000000  0.2750333500000000  0.7342040400000001   0.8911871700000000  0.2780097900000000  0.5898165000000000   0.1088128300000000  0.7219902100000000  0.4101835000000000   0.9107666900000000  0.9918485700000000  0.5870154400000001   0.4878127000000000  0.3714414900000000  0.0692303100000000   0.0892333100000000  0.4918485700000000  0.9129845599999999   0.3256320400000000  0.4704635300000000  0.7736847099999999   0.6743679600000000  0.5295364700000000  0.2263152900000000vasp-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     4     2     2 0.000 0.000 0.000