# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25736888-cb90-476b-97f4-22f4cf9ca8a8/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 Cs2Ca2Be3F12 / P2_13 (198) / materials id 562057](https://mdr.nims.go.jp/datasets/bb0618ba-f311-4337-a3dd-54d558c11a9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  12</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  48</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 Cs Ca Be F   1.0    10.6363712600000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6363712600000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6363712600000007 Cs Ca Be F   8   8  12  48Direct   0.9377257100000000  0.5622742900000000  0.4377257100000000   0.4377257100000000  0.9377257100000000  0.5622742900000000   0.5622742900000000  0.4377257100000000  0.9377257100000000   0.2068637800000000  0.7068637799999999  0.7931362200000001   0.7931362200000001  0.2068637800000000  0.7068637799999999   0.2931362200000000  0.2931362200000000  0.2931362200000000   0.7068637799999999  0.7931362200000001  0.2068637800000000   0.0622742900000000  0.0622742900000000  0.0622742900000000   0.9188178200000000  0.4188178200000000  0.0811821800000000   0.5811821800000000  0.5811821800000000  0.5811821800000000   0.0811821800000000  0.9188178200000000  0.4188178200000000   0.3428944200000000  0.6571055800000001  0.1571055800000000   0.6571055800000001  0.1571055800000000  0.3428944200000000   0.1571055800000000  0.3428944200000000  0.6571055800000001   0.8428944200000000  0.8428944200000000  0.8428944200000000   0.4188178200000000  0.0811821800000000  0.9188178200000000   0.7376494700000000  0.1241664600000000  0.0303739300000000   0.4696260700000000  0.2623505300000000  0.6241664600000000   0.5303739300000000  0.7623505300000000  0.8758335400000000   0.2376494700000000  0.3758335400000000  0.9696260700000000   0.9696260700000000  0.2376494700000000  0.3758335400000000   0.0303739300000000  0.7376494700000000  0.1241664600000000   0.8758335400000000  0.5303739300000000  0.7623505300000000   0.2623505300000000  0.6241664600000000  0.4696260700000000   0.3758335400000000  0.9696260700000000  0.2376494700000000   0.7623505300000000  0.8758335400000000  0.5303739300000000   0.6241664600000000  0.4696260700000000  0.2623505300000000   0.1241664600000000  0.0303739300000000  0.7376494700000000   0.4842387700000000  0.1799414300000000  0.7447372000000000   0.8314605700000000  0.2431574100000000  0.4232444800000000   0.1799414300000000  0.7447372000000000  0.4842387700000000   0.5767555200000001  0.3314605700000000  0.2568425900000000   0.9842387700000000  0.3200585700000000  0.2552628000000000   0.7056066900000000  0.9774942200000000  0.4411944200000000   0.7568425900000000  0.9232444800000000  0.6685394300000000   0.5588055800000000  0.2056066900000000  0.5225057799999999   0.9912015800000000  0.6007918200000000  0.1548469400000000   0.2056066900000000  0.5225057799999999  0.5588055800000000   0.2431574100000000  0.4232444800000000  0.8314605700000000   0.9232444800000000  0.6685394300000000  0.7568425900000000   0.9774942200000000  0.4411944200000000  0.7056066900000000   0.3200585700000000  0.2552628000000000  0.9842387700000000   0.3451530600000000  0.0087984200000000  0.1007918200000000   0.2943933100000000  0.4774942200000000  0.0588055800000000   0.4774942200000000  0.0588055800000000  0.2943933100000000   0.0087984200000000  0.1007918200000000  0.3451530600000000   0.2552628000000000  0.9842387700000000  0.3200585700000000   0.7447372000000000  0.4842387700000000  0.1799414300000000   0.0157612300000000  0.8200585700000000  0.2447372000000000   0.4912015800000000  0.8992081800000000  0.8451530600000000   0.6685394300000000  0.7568425900000000  0.9232444800000000   0.1007918200000000  0.3451530600000000  0.0087984200000000   0.3992081800000000  0.6548469400000000  0.5087984200000000   0.2568425900000000  0.5767555200000001  0.3314605700000000   0.0767555200000000  0.1685394300000000  0.7431574100000000   0.0588055800000000  0.2943933100000000  0.4774942200000000   0.8451530600000000  0.4912015800000000  0.8992081800000000   0.7943933100000000  0.0225057800000000  0.9411944200000000   0.4411944200000000  0.7056066900000000  0.9774942200000000   0.6007918200000000  0.1548469400000000  0.9912015800000000   0.5225057799999999  0.5588055800000000  0.2056066900000000   0.5087984200000000  0.3992081800000000  0.6548469400000000   0.1548469400000000  0.9912015800000000  0.6007918200000000   0.6799414300000000  0.7552628000000000  0.5157612300000001   0.3314605700000000  0.2568425900000000  0.5767555200000001   0.0225057800000000  0.9411944200000000  0.7943933100000000   0.8992081800000000  0.8451530600000000  0.4912015800000000   0.8200585700000000  0.2447372000000000  0.0157612300000000   0.7431574100000000  0.0767555200000000  0.1685394300000000   0.4232444800000000  0.8314605700000000  0.2431574100000000   0.7552628000000000  0.5157612300000001  0.6799414300000000   0.2447372000000000  0.0157612300000000  0.8200585700000000   0.1685394300000000  0.7431574100000000  0.0767555200000000   0.9411944200000000  0.7943933100000000  0.0225057800000000   0.6548469400000000  0.5087984200000000  0.3992081800000000   0.5157612300000001  0.6799414300000000  0.7552628000000000vasp-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     2     2 0.000 0.000 0.000