# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5c5c2757-8df2-4dde-af06-fd97c6cc1954/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 CsHo3Te5 / Pnma (62) / materials id 18505](https://mdr.nims.go.jp/datasets/50d219c7-13eb-4457-bab8-60dc63459585)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  12</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  36</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.413400     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 Te Cs Ho   1.0    23.3788109599999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3280746499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8701094299999994 Te Cs Ho  20   4  12Direct   0.5689230599999999  0.2500000000000000  0.4411587500000000   0.4310769400000000  0.7500000000000000  0.5588412500000000   0.9310769400000000  0.7500000000000000  0.9411587500000000   0.0689230600000000  0.2500000000000000  0.0588412500000000   0.5462891700000000  0.2500000000000000  0.7714056700000000   0.4537108300000000  0.7500000000000000  0.2285943300000000   0.9537108300000000  0.7500000000000000  0.2714056700000000   0.0462891700000000  0.2500000000000000  0.7285943300000000   0.8035699199999999  0.2500000000000000  0.7949940600000001   0.1964300800000000  0.7500000000000000  0.2050059400000000   0.6964300800000001  0.7500000000000000  0.2949940600000000   0.3035699200000000  0.2500000000000000  0.7050059399999999   0.8262199600000000  0.2500000000000000  0.4585779400000000   0.1737800400000000  0.7500000000000000  0.5414220599999999   0.6737800400000000  0.7500000000000000  0.9585779400000000   0.3262199600000000  0.2500000000000000  0.0414220600000000   0.3126333300000000  0.2500000000000000  0.3740919700000000   0.6873666700000001  0.7500000000000000  0.6259080299999999   0.1873666700000000  0.7500000000000000  0.8740919700000001   0.8126333299999999  0.2500000000000000  0.1259080300000000   0.0880770100000000  0.2500000000000000  0.3544562200000000   0.9119229900000000  0.7500000000000000  0.6455437800000000   0.4119229900000000  0.7500000000000000  0.8544562200000000   0.5880770100000000  0.2500000000000000  0.1455437800000000   0.6976792800000000  0.2500000000000000  0.4541066900000000   0.3023207200000000  0.7500000000000000  0.5458933100000001   0.8023207200000000  0.7500000000000000  0.9541066900000000   0.1976792800000000  0.2500000000000000  0.0458933100000000   0.6746043300000000  0.2500000000000000  0.7983155200000001   0.3253956700000000  0.7500000000000000  0.2016844800000000   0.8253956700000000  0.7500000000000000  0.2983155200000000   0.1746043300000000  0.2500000000000000  0.7016844799999999   0.4438293600000000  0.2500000000000000  0.3922946200000000   0.5561706399999999  0.7500000000000000  0.6077053800000001   0.0561706400000000  0.7500000000000000  0.8922946200000000   0.9438293600000000  0.2500000000000000  0.1077053800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.413400     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     2 0.000 0.000 0.000