# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dc8edbd7-06e1-47b5-a778-5751f7221385/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 CuSe3I / R-3m (166) / materials id 29450](https://mdr.nims.go.jp/datasets/3ff4e4ea-8524-4a69-822a-f89a8a663661)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  54</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  18</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 479.242400     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 Cu Se I   1.0    13.8719460800000007    0.0000000000000000    0.0000000000000000    -6.9359730400000004   12.0134577000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0701119499999994 Cu Se I  18  54  18Direct   0.3311542700000000  0.1655771300000000  0.2699920500000000   0.8344228700000000  0.6688457300000000  0.2699920500000000   0.8344228700000000  0.1655771300000000  0.2699920500000000   0.1655771300000000  0.8344228700000000  0.7300079500000001   0.6688457300000000  0.8344228700000000  0.7300079500000001   0.1655771300000000  0.3311542700000000  0.7300079500000001   0.9978209400000000  0.4989104600000000  0.6033253800000000   0.5010895400000002  0.0021790600000000  0.6033253800000000   0.5010895400000002  0.4989104600000000  0.6033253800000000   0.8322438000000000  0.1677562000000000  0.0633412900000000   0.3355124000000000  0.1677562000000000  0.0633412900000000   0.8322438000000000  0.6644876000000000  0.0633412900000000   0.6644876000000000  0.8322438000000000  0.9366587100000000   0.1677562000000000  0.3355124000000000  0.9366587100000000   0.1677562000000000  0.8322438000000000  0.9366587100000000   0.4989104600000000  0.5010895400000002  0.3966746200000000   0.0021790600000000  0.5010895400000002  0.3966746200000000   0.4989104600000000  0.9978209400000000  0.3966746200000000   0.8204619200000001  0.9102309600000000  0.2996772200000000   0.0897690400000000  0.1795380800000000  0.2996772200000000   0.0897690400000000  0.9102309600000000  0.2996772200000000   0.9102309600000000  0.0897690400000000  0.7003227800000000   0.1795380800000000  0.0897690400000000  0.7003227800000000   0.9102309600000000  0.8204619200000001  0.7003227800000000   0.4889055200000000  0.2444527600000000  0.3734787900000000   0.7555472400000001  0.5110944800000000  0.3734787900000000   0.7555472400000001  0.2444527600000000  0.3734787900000000   0.2444527600000000  0.7555472400000001  0.6265212099999999   0.5110944800000000  0.7555472400000001  0.6265212099999999   0.2444527600000000  0.4889055200000000  0.6265212099999999   0.1750436000000000  0.0875218100000000  0.3760611000000000   0.9124781900000000  0.8249564000000000  0.3760611000000000   0.9124781900000000  0.0875218100000000  0.3760611000000000   0.0875218100000000  0.9124781900000000  0.6239389000000000   0.8249564000000000  0.9124781900000000  0.6239389000000000   0.0875218100000000  0.1750436000000000  0.6239389000000000   0.4871285800000000  0.2435642900000000  0.6330105600000000   0.7564357100000000  0.5128714200000000  0.6330105600000000   0.7564357100000000  0.2435642900000000  0.6330105600000000   0.5768976200000000  0.4231023800000000  0.0336561100000000   0.8462047500000001  0.4231023800000000  0.0336561100000000   0.5768976200000000  0.1537952500000000  0.0336561100000000   0.1555721800000000  0.5777861000000000  0.7068121300000000   0.4222139000000000  0.8444278199999999  0.7068121300000000   0.4222139000000000  0.5777861000000000  0.7068121300000000   0.9111194300000000  0.0888805700000000  0.9598545400000000   0.1777611500000000  0.0888805700000000  0.9598545400000000   0.9111194300000000  0.8222388500000000  0.9598545400000000   0.8417102700000000  0.4208551400000000  0.7093944400000001   0.5791448600000000  0.1582897300000000  0.7093944400000001   0.5791448600000000  0.4208551400000000  0.7093944400000001   0.7541884700000000  0.2458115300000000  0.9572722299999999   0.4916230700000000  0.2458115300000000  0.9572722299999999   0.7541884700000000  0.5083769299999998  0.9572722299999999   0.1537952500000000  0.5768976200000000  0.9663438900000000   0.4231023800000000  0.8462047500000001  0.9663438900000000   0.4231023800000000  0.5768976200000000  0.9663438900000000   0.2435642900000000  0.7564357100000000  0.3669894400000000   0.5128714200000000  0.7564357100000000  0.3669894400000000   0.2435642900000000  0.4871285800000000  0.3669894400000000   0.8222388500000000  0.9111194300000000  0.0401454600000000   0.0888805700000000  0.1777611500000000  0.0401454600000000   0.0888805700000000  0.9111194300000000  0.0401454600000000   0.5777861000000000  0.4222139000000000  0.2931878700000000   0.8444278199999999  0.4222139000000000  0.2931878700000000   0.5777861000000000  0.1555721800000000  0.2931878700000000   0.5083769299999998  0.7541884700000000  0.0427277700000000   0.2458115300000000  0.4916230700000000  0.0427277700000000   0.2458115300000000  0.7541884700000000  0.0427277700000000   0.4208551400000000  0.5791448600000000  0.2906055600000000   0.1582897300000000  0.5791448600000000  0.2906055600000000   0.4208551400000000  0.8417102700000000  0.2906055600000000   0.3434888400000000  0.0000000000000000  0.5000000000000000   0.6565111600000000  0.6565111600000000  0.5000000000000000   0.0000000000000000  0.3434888400000000  0.5000000000000000   0.6565111600000000  0.0000000000000000  0.5000000000000000   0.3434888400000000  0.3434888400000000  0.5000000000000000   0.0000000000000000  0.6565111600000000  0.5000000000000000   0.0101555100000000  0.3333333300000000  0.8333333300000000   0.3231778300000000  0.9898444900000000  0.8333333300000000   0.6666666700000000  0.6768221700000000  0.8333333300000000   0.3231778300000000  0.3333333300000000  0.8333333300000000   0.0101555100000000  0.6768221700000000  0.8333333300000000   0.6666666700000000  0.9898444900000000  0.8333333300000000   0.6768221700000000  0.6666666700000000  0.1666666700000000   0.9898444900000000  0.3231778300000000  0.1666666700000000   0.3333333300000000  0.0101555100000000  0.1666666700000000   0.9898444900000000  0.6666666700000000  0.1666666700000000   0.6768221700000000  0.0101555100000000  0.1666666700000000   0.3333333300000000  0.3231778300000000  0.1666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     1 0.000 0.000 0.000