# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/49ec3377-2a4e-405d-9437-266fc4ca1883/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 Ca2CO3F2 / Pbcn (60) / materials id 6246](https://mdr.nims.go.jp/datasets/c7f4e7e0-6418-44cf-aa81-d1e3300b4536)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 C O F Ca   1.0     7.6029106799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4924858199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.4766011399999996 C O F Ca   4  12   8   8Direct   0.5000000000000000  0.4704951000000000  0.7500000000000000   0.0000000000000000  0.0295049000000000  0.2500000000000000   0.5000000000000000  0.5295048999999998  0.2500000000000000   0.0000000000000000  0.9704951000000001  0.7500000000000000   0.6333824600000000  0.4451526200000000  0.3240316200000000   0.3666175400000000  0.4451526200000000  0.1759683800000000   0.8666175400000000  0.0548473800000000  0.8240316200000000   0.3666175400000000  0.5548473800000000  0.6759683800000000   0.8666175400000000  0.9451526200000000  0.3240316200000000   0.6333824600000000  0.5548473800000000  0.8240316200000000   0.1333824600000000  0.9451526200000000  0.1759683800000000   0.0000000000000000  0.2033121300000000  0.2500000000000000   0.0000000000000000  0.7966878700000000  0.7500000000000000   0.5000000000000000  0.7033121300000000  0.2500000000000000   0.5000000000000000  0.2966878700000000  0.7500000000000000   0.1333824600000000  0.0548473800000000  0.6759683800000000   0.1203124600000000  0.3786378300000000  0.8968912900000000   0.3796875400000000  0.1213621700000000  0.3968912900000000   0.8796875400000000  0.3786378300000000  0.6031087100000000   0.6203124600000001  0.1213621700000000  0.1031087100000000   0.3796875400000000  0.8786378300000000  0.8968912900000000   0.1203124600000000  0.6213621700000000  0.3968912900000000   0.6203124600000001  0.8786378300000000  0.6031087100000000   0.8796875400000000  0.6213621700000000  0.1031087100000000   0.1746753200000000  0.3385934100000000  0.5350040000000000   0.3253246800000000  0.1614065900000000  0.0350040000000000   0.8253246800000000  0.3385934100000000  0.9649960000000000   0.6746753200000000  0.1614065900000000  0.4649960000000000   0.8253246800000000  0.6614065900000000  0.4649960000000000   0.6746753200000000  0.8385934100000000  0.9649960000000000   0.1746753200000000  0.6614065900000000  0.0350040000000000   0.3253246800000000  0.8385934100000000  0.5350040000000000vasp-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     3 0.000 0.000 0.000