# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/db130e2c-7c81-4945-af2a-07a974dfdd06/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 Bi6Cl3O7F / Pnma (62) / materials id 554249](https://mdr.nims.go.jp/datasets/53674c00-115b-45b3-8d80-d9a138c05d1c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</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 Bi Cl O F   1.0    20.1279360400000016    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8065581399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.3444928600000008 Bi Cl O F  24  12  28   4Direct   0.5645548000000000  0.7500000000000000  0.5600295100000000   0.2416324400000000  0.7500000000000000  0.0879454900000000   0.5580455300000000  0.2500000000000000  0.0615928100000000   0.2583675600000000  0.2500000000000000  0.5879454900000001   0.9230141800000000  0.7500000000000000  0.2728201200000000   0.2691616600000000  0.2500000000000000  0.2881403200000000   0.4354452000000000  0.2500000000000000  0.4399704900000000   0.7691616600000000  0.2500000000000000  0.2118596800000000   0.0645548000000000  0.7500000000000000  0.9399704900000000   0.0769858200000000  0.2500000000000000  0.7271798800000000   0.4419544700000000  0.7500000000000000  0.9384071899999999   0.7416324400000001  0.7500000000000000  0.4120545100000000   0.9354452000000000  0.2500000000000000  0.0600295100000000   0.4230141800000000  0.7500000000000000  0.2271798800000000   0.5945527300000000  0.2500000000000000  0.3416338200000000   0.7308383400000000  0.7500000000000000  0.7118596800000000   0.4054472700000000  0.7500000000000000  0.6583661800000000   0.2308383400000000  0.7500000000000000  0.7881403200000000   0.9419544700000000  0.7500000000000000  0.5615928100000001   0.9054472700000000  0.7500000000000000  0.8416338200000000   0.0580455300000000  0.2500000000000000  0.4384071900000000   0.5769858200000000  0.2500000000000000  0.7728201200000000   0.0945527300000000  0.2500000000000000  0.1583661800000000   0.7583675599999999  0.2500000000000000  0.9120545100000000   0.6375857800000000  0.7500000000000000  0.9426456800000000   0.8624142200000000  0.2500000000000000  0.4426456800000000   0.1432509000000000  0.7500000000000000  0.3143968900000000   0.6954939500000000  0.2500000000000000  0.5613599300000001   0.3567491000000000  0.2500000000000000  0.8143968900000000   0.3045060500000000  0.7500000000000000  0.4386400700000000   0.1954939500000000  0.2500000000000000  0.9386400700000000   0.6432509000000000  0.7500000000000000  0.1856031100000000   0.1375857800000000  0.7500000000000000  0.5573543200000000   0.8567491000000000  0.2500000000000000  0.6856031100000000   0.8045060500000000  0.7500000000000000  0.0613599300000000   0.3624142200000000  0.2500000000000000  0.0573543200000000   0.4564695600000000  0.7500000000000000  0.5320936400000000   0.0435304400000000  0.2500000000000000  0.0320936400000000   0.4751809500000000  0.7500000000000000  0.3507215700000000   0.8691107700000000  0.2500000000000000  0.9048254400000000   0.2123270300000000  0.2500000000000000  0.1570087700000000   0.6207648800000001  0.7500000000000000  0.7131913700000000   0.1308892300000000  0.7500000000000000  0.0951745600000000   0.7037241400000001  0.2500000000000000  0.7822979900000000   0.5010175400000000  0.2500000000000000  0.9372855200000000   0.2037241400000000  0.2500000000000000  0.7177020100000000   0.7876729700000000  0.7500000000000000  0.8429912300000000   0.7962758599999999  0.7500000000000000  0.2822979900000000   0.9751809500000000  0.7500000000000000  0.1492784300000000   0.3691107700000000  0.2500000000000000  0.5951745600000000   0.6308892300000000  0.7500000000000000  0.4048254400000000   0.0010175400000000  0.2500000000000000  0.5627144800000000   0.0248190500000000  0.2500000000000000  0.8507215700000000   0.5248190500000001  0.2500000000000000  0.6492784300000001   0.2876729700000000  0.7500000000000000  0.6570087700000000   0.1207648800000000  0.7500000000000000  0.7868086300000000   0.8792351200000000  0.2500000000000000  0.2131913700000000   0.4989824600000000  0.7500000000000000  0.0627144800000000   0.5435304399999998  0.2500000000000000  0.4679063600000000   0.9989824600000000  0.7500000000000000  0.4372855200000000   0.7123270300000000  0.2500000000000000  0.3429912300000000   0.9564695600000001  0.7500000000000000  0.9679063600000000   0.2962758600000000  0.7500000000000000  0.2177020100000000   0.3792351200000000  0.2500000000000000  0.2868086300000000   0.9947220400000000  0.7500000000000000  0.6970674100000001   0.0052779600000000  0.2500000000000000  0.3029325900000000   0.5052779600000000  0.2500000000000000  0.1970674100000000   0.4947220400000000  0.7500000000000000  0.8029325899999999vasp-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     1     5     1 0.000 0.000 0.000