# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e115e65b-dc99-4958-89aa-863730139205/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 Cs3Zr7BCl20 / R-3c (167) / materials id 567781](https://mdr.nims.go.jp/datasets/e936594b-3e8a-4e21-ac57-9948f7fc1b65)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  42</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   6</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c> 120</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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 Zr B Cl   1.0    12.7382172300000001    0.0000000000000000    0.0000000000000000    -6.3691086200000004   11.0316197299999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   34.5396076299999990 Cs Zr B Cl  18  42   6 120Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8333333300000000  0.1666666700000000  0.1666666700000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.3333333300000000  0.1666666700000000  0.1666666700000000   0.8333333300000000  0.6666666700000000  0.1666666700000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.1666666700000000  0.8333333300000000  0.8333333300000000   0.3333333300000000  0.1666666700000000  0.6666666700000000   0.6666666700000000  0.8333333300000000  0.8333333300000000   0.1666666700000000  0.3333333300000000  0.8333333300000000   0.4852404500000000  0.6772944599999999  0.1281293600000000   0.3439611200000000  0.5253873400000000  0.2052039700000000   0.4746126600000000  0.8185737800000000  0.2052039700000000   0.8185737800000000  0.4746126600000000  0.2947960300000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3227055400000000  0.8079460000000001  0.1281293600000000   0.0106277900000000  0.1519071200000000  0.0385373100000000   0.8480928800000000  0.8587206700000000  0.0385373100000000   0.1412793300000000  0.9893722100000000  0.0385373100000000   0.1814262200000000  0.6560388800000000  0.2052039700000000   0.6560388800000000  0.1814262200000000  0.2947960300000000   0.1920540000000000  0.5147595500000000  0.1281293600000000   0.5253873400000000  0.3439611200000000  0.2947960300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.1519071200000000  0.0106277900000000  0.4614626900000000   0.0106277900000000  0.8587206700000000  0.5385373099999999   0.1412793300000000  0.1519071200000000  0.5385373099999999   0.4852404500000000  0.8079460000000001  0.6281293600000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.9893722100000000  0.1412793300000000  0.4614626900000000   0.6772944599999999  0.4852404500000000  0.3718706400000000   0.5147595500000000  0.1920540000000000  0.3718706400000000   0.8079460000000001  0.3227055400000000  0.3718706400000000   0.8480928800000000  0.9893722100000000  0.5385373099999999   0.3227055400000000  0.5147595500000000  0.6281293600000000   0.8587206700000000  0.8480928800000000  0.4614626900000000   0.1920540000000000  0.6772944599999999  0.6281293600000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.8185737800000000  0.3439611200000000  0.7947960300000000   0.6772944599999999  0.1920540000000000  0.8718706400000000   0.8079460000000001  0.4852404500000000  0.8718706400000000   0.1519071200000000  0.1412793300000000  0.9614626900000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.6560388800000000  0.4746126600000000  0.7947960300000000   0.3439611200000000  0.8185737800000000  0.7052039700000000   0.1814262200000000  0.5253873400000000  0.7052039700000000   0.4746126600000000  0.6560388800000000  0.7052039700000000   0.5147595500000000  0.3227055400000000  0.8718706400000000   0.9893722100000000  0.8480928800000000  0.9614626900000000   0.5253873400000000  0.1814262200000000  0.7947960300000000   0.8587206700000000  0.0106277900000000  0.9614626900000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.8228016600000000  0.6765874800000000  0.0004116300000000   0.8128808600000000  0.1561349900000000  0.3329217100000000   0.4995955300000000  0.6777527200000000  0.2509989400000000   0.6666666700000000  0.3333333300000000  0.1539933400000000   0.4885094800000000  0.8329288699999999  0.0823343900000000   0.1781571900000000  0.5004044700000000  0.2509989400000000   0.1670711300000000  0.6555806100000000  0.0823343900000000   0.1871191400000000  0.3432541500000000  0.1670782900000000   0.8448238600000000  0.0110860500000000  0.0843322700000000   0.0000000000000000  0.6445235700000000  0.2500000000000000   0.3222472800000000  0.8218428100000000  0.2509989400000000   0.8144530200000000  0.8144530200000000  0.2500000000000000   0.0000000000000000  0.1855469800000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.1793400000000000   0.8438650100000000  0.6567458500000001  0.3329217100000000   0.6445235700000000  0.0000000000000000  0.2500000000000000   0.4811196900000000  0.3333333300000000  0.0833333300000000   0.3432541500000000  0.1871191400000000  0.3329217100000000   0.0099208100000000  0.4894683200000000  0.1662550400000000   0.4795475300000000  0.9900791900000000  0.1662550400000000   0.6777527200000000  0.4995955300000000  0.2490010600000000   0.8522136400000000  0.5188803100000000  0.0833333300000000   0.1855469800000000  0.0000000000000000  0.2500000000000000   0.5105316799999999  0.5204524699999999  0.1662550400000000   0.6666666700000000  0.1477863600000000  0.0833333300000000   0.8218428100000000  0.3222472800000000  0.2490010600000000   0.9889139500000000  0.8337378000000000  0.0843322700000000   0.1561349900000000  0.8128808600000000  0.1670782900000000   0.0000000000000000  0.0000000000000000  0.3206600000000000   0.3554764300000000  0.3554764300000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0126733300000000   0.3444193900000000  0.5114905199999999  0.0823343900000000   0.6666666700000000  0.6888097600000000  0.0833333300000000   0.1662622000000000  0.1551761400000000  0.0843322700000000   0.5004044700000000  0.1781571900000000  0.2490010600000000   0.0221431000000000  0.3333333300000000  0.0833333300000000   0.3111902400000000  0.9778569000000000  0.0833333300000000   0.8537858000000000  0.1771983400000000  0.0004116300000000   0.6567458500000001  0.8438650100000000  0.1670782900000000   0.3234125200000000  0.1462142000000000  0.0004116300000000   0.4894683200000000  0.0099208100000000  0.3337449600000000   0.4795475300000000  0.4894683200000000  0.6662550400000000   0.1662622000000000  0.0110860500000000  0.5843322700000000   0.3333333300000000  0.6666666700000000  0.4873266700000000   0.1551761400000000  0.1662622000000000  0.4156677300000000   0.8448238600000000  0.8337378000000000  0.5843322700000000   0.8337378000000000  0.9889139500000000  0.4156677300000000   0.8537858000000000  0.6765874800000000  0.5004116300000000   0.5114905199999999  0.3444193900000000  0.4176656100000000   0.6666666700000000  0.9778569000000000  0.5833333300000000   0.9889139500000000  0.1551761400000000  0.5843322700000000   0.4811196900000000  0.1477863600000000  0.5833333300000000   0.6666666700000000  0.5188803100000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.5126733299999999   0.5105316799999999  0.9900791900000000  0.6662550400000000   0.3111902400000000  0.3333333300000000  0.5833333300000000   0.1477863600000000  0.6666666700000000  0.4166666700000000   0.0099208100000000  0.5204524699999999  0.6662550400000000   0.6765874800000000  0.8228016600000000  0.4995883700000000   0.1462142000000000  0.3234125200000000  0.4995883700000000   0.3444193900000000  0.8329288699999999  0.5823343900000000   0.5188803100000000  0.8522136400000000  0.4166666700000000   0.8522136400000000  0.3333333300000000  0.5833333300000000   0.1771983400000000  0.8537858000000000  0.4995883700000000   0.3333333300000000  0.4811196900000000  0.4166666700000000   0.4885094800000000  0.6555806100000000  0.5823343900000000   0.6555806100000000  0.1670711300000000  0.4176656100000000   0.8228016600000000  0.1462142000000000  0.5004116300000000   0.6666666700000000  0.3333333300000000  0.6539933400000000   0.0221431000000000  0.6888097600000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.3460066600000000   0.0110860500000000  0.8448238600000000  0.4156677300000000   0.3333333300000000  0.0221431000000000  0.4166666700000000   0.8329288699999999  0.4885094800000000  0.4176656100000000   0.1670711300000000  0.5114905199999999  0.5823343900000000   0.6888097600000000  0.6666666700000000  0.4166666700000000   0.9778569000000000  0.3111902400000000  0.4166666700000000   0.5204524699999999  0.5105316799999999  0.3337449600000000   0.3234125200000000  0.1771983400000000  0.5004116300000000   0.9900791900000000  0.4795475300000000  0.3337449600000000   0.1561349900000000  0.3432541500000000  0.6670782900000001   0.1462142000000000  0.8228016600000000  0.9995883700000000   0.8329288699999999  0.3444193900000000  0.9176656100000000   0.0000000000000000  0.0000000000000000  0.8206599999999999   0.8218428100000000  0.4995955300000000  0.7490010600000000   0.5114905199999999  0.1670711300000000  0.9176656100000000   0.5004044700000000  0.3222472800000000  0.7490010600000000   0.5204524699999999  0.0099208100000000  0.8337449600000000   0.1781571900000000  0.6777527200000000  0.7509989400000000   0.3333333300000000  0.3111902400000000  0.9166666700000000   0.6555806100000000  0.4885094800000000  0.9176656100000000   0.1477863600000000  0.4811196900000000  0.9166666700000000   0.3333333300000000  0.8522136400000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.8460066600000000   0.1771983400000000  0.3234125200000000  0.9995883700000000   0.9778569000000000  0.6666666700000000  0.9166666700000000   0.8144530200000000  0.0000000000000000  0.7500000000000000   0.6765874800000000  0.8537858000000000  0.9995883700000000   0.3432541500000000  0.1561349900000000  0.8329217100000000   0.8128808600000000  0.6567458500000001  0.8329217100000000   0.0110860500000000  0.1662622000000000  0.9156677300000000   0.1855469800000000  0.1855469800000000  0.7500000000000000   0.5188803100000000  0.6666666700000000  0.9166666700000000   0.8438650100000000  0.1871191400000000  0.8329217100000000   0.0000000000000000  0.8144530200000000  0.7500000000000000   0.1551761400000000  0.9889139500000000  0.9156677300000000   0.3222472800000000  0.5004044700000000  0.7509989400000000   0.4894683200000000  0.4795475300000000  0.8337449600000000   0.3333333300000000  0.6666666700000000  0.9873266700000000   0.6888097600000000  0.0221431000000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.6793400000000001   0.6777527200000000  0.1781571900000000  0.7490010600000000   0.0000000000000000  0.3554764300000000  0.7500000000000000   0.4995955300000000  0.8218428100000000  0.7509989400000000   0.8337378000000000  0.8448238600000000  0.9156677300000000   0.3554764300000000  0.0000000000000000  0.7500000000000000   0.6445235700000000  0.6445235700000000  0.7500000000000000   0.1871191400000000  0.8438650100000000  0.6670782900000001   0.9900791900000000  0.5105316799999999  0.8337449600000000   0.6567458500000001  0.8128808600000000  0.6670782900000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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