# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b6b87815-42ba-4526-887a-a107e9aed2c9/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 Cs2Ta6PbCl18 / R-3 (148) / materials id 569879](https://mdr.nims.go.jp/datasets/16cbfca1-7cbf-4e0c-9414-f373820112e0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  18</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   3</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  54</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 = 341.213600     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 Ta Pb Cl   1.0     9.4746651899999996   -0.0000000200000000    0.0000000000000000    -4.7373325700000004    8.2053007499999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   26.0174834900000000 Cs Ta Pb Cl   6  18   3  54Direct   0.0000000000000000  0.0000000000000000  0.2759713000000000   0.6666666700000000  0.3333333300000000  0.0573620400000000   0.6666666700000000  0.3333333300000000  0.6093046300000000   0.3333333300000000  0.6666666700000000  0.3906953700000000   0.3333333300000000  0.6666666700000000  0.9426379600000000   0.0000000000000000  0.0000000000000000  0.7240287000000001   0.1787633100000000  0.4763410800000000  0.1216953300000000   0.3690889000000000  0.5120966400000000  0.2116380100000000   0.1430077400000000  0.6309111000000001  0.2116380100000000   0.2975777600000000  0.8212366900000000  0.1216953300000000   0.4879033600000000  0.8569922600000000  0.2116380100000000   0.5236589200000000  0.7024222400000000  0.1216953300000000   0.8454299700000000  0.8096744100000000  0.4550286600000000   0.0357555700000000  0.8454299700000000  0.5449713400000000   0.8096744100000000  0.9642444300000000  0.5449713400000000   0.9642444300000000  0.1545700300000000  0.4550286600000000   0.1545700300000000  0.1903255900000000  0.5449713400000000   0.1903255900000000  0.0357555700000000  0.4550286600000000   0.5120966400000000  0.1430077400000000  0.7883619900000001   0.7024222400000000  0.1787633100000000  0.8783046700000000   0.4763410800000000  0.2975777600000000  0.8783046700000000   0.6309111000000001  0.4879033600000000  0.7883619900000001   0.8212366900000000  0.5236589200000000  0.8783046700000000   0.8569922600000000  0.3690889000000000  0.7883619900000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.9236462400000000  0.3961601500000000  0.1673256800000000   0.4725139200000000  0.0763537600000000  0.1673256800000000   0.6038398500000000  0.5274860800000001  0.1673256800000000   0.2596966000000000  0.0219254100000000  0.0638279500000000   0.3755558500000000  0.4817741400000000  0.0592204200000000   0.6885920700000000  0.0955621400000000  0.2695053800000000   0.0628268200000000  0.8058472600000000  0.1660076500000000   0.1484408100000000  0.4395516200000000  0.2741129100000000   0.5604483800000000  0.7088891800000000  0.2741129100000000   0.9044378600000000  0.5930299299999999  0.2695053800000000   0.4069700700000000  0.3114079300000000  0.2695053800000000   0.7622288100000000  0.7403033999999999  0.0638279500000000   0.9780745900000000  0.2377711900000000  0.0638279500000000   0.1941527400000000  0.2569795700000000  0.1660076500000000   0.1062182900000000  0.6244441500000000  0.0592204200000000   0.5182258600000000  0.8937817100000000  0.0592204200000000   0.7430204300000001  0.9371731800000001  0.1660076500000000   0.2911108200000000  0.8515591900000000  0.2741129100000000   0.5903129100000000  0.7294934900000001  0.5006590100000000   0.1391805900000000  0.4096870900000000  0.5006590100000000   0.2705065100000000  0.8608194100000000  0.5006590100000000   0.9263632700000000  0.3552587400000000  0.3971612900000000   0.0422225100000000  0.8151074800000000  0.3925537500000000   0.3552587400000000  0.4288954700000000  0.6028387100000000   0.7294934900000001  0.1391805900000000  0.4993409900000000   0.8151074800000000  0.7728849500000000  0.6074462500000000   0.2271150500000000  0.0422225100000000  0.6074462500000000   0.5711045299999999  0.9263632700000000  0.6028387100000000   0.0736367300000000  0.6447412600000000  0.6028387100000000   0.4288954700000000  0.0736367300000000  0.3971612900000000   0.6447412600000000  0.5711045299999999  0.3971612900000000   0.8608194100000000  0.5903129100000000  0.4993409900000000   0.7728849500000000  0.9577774900000000  0.3925537500000000   0.1848925200000000  0.2271150500000000  0.3925537500000000   0.4096870900000000  0.2705065100000000  0.4993409900000000   0.9577774900000000  0.1848925200000000  0.6074462500000000   0.2569795700000000  0.0628268200000000  0.8339923499999999   0.8058472600000000  0.7430204300000001  0.8339923499999999   0.9371731800000001  0.1941527400000000  0.8339923499999999   0.5930299299999999  0.6885920700000000  0.7304946200000000   0.7088891800000000  0.1484408100000000  0.7258870900000001   0.0219254100000000  0.7622288100000000  0.9361720500000000   0.3961601500000000  0.4725139200000000  0.8326743200000000   0.4817741400000000  0.1062182900000000  0.9407795799999999   0.8937817100000000  0.3755558500000000  0.9407795799999999   0.2377711900000000  0.2596966000000000  0.9361720500000000   0.7403033999999999  0.9780745900000000  0.9361720500000000   0.0955621400000000  0.4069700700000000  0.7304946200000000   0.3114079300000000  0.9044378600000000  0.7304946200000000   0.5274860800000001  0.9236462400000000  0.8326743200000000   0.4395516200000000  0.2911108200000000  0.7258870900000001   0.8515591900000000  0.5604483800000000  0.7258870900000001   0.0763537600000000  0.6038398500000000  0.8326743200000000   0.6244441500000000  0.5182258600000000  0.9407795799999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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