# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2eb28468-c966-4cd5-9b66-ee8a77f86a68/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 TeI4 / Pmn2_1 (31) / materials id 567269](https://mdr.nims.go.jp/datasets/d869c586-e062-4c31-9887-dedd14bab92a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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 = 228.341100     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 I   1.0    16.6783132800000011    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9456595300000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.4527593499999991 Te I   8  32Direct   0.0000000000000000  0.3444657300000000  0.3920321600000000   0.3585752900000000  0.6874612600000001  0.1603182800000000   0.8585752900000000  0.3125387400000000  0.6603182800000000   0.0000000000000000  0.3101096900000000  0.9288685200000000   0.6414247100000000  0.6874612600000001  0.1603182800000000   0.5000000000000000  0.6555342700000000  0.8920321600000000   0.5000000000000000  0.6898903100000000  0.4288685200000000   0.1414247100000000  0.3125387400000000  0.6603182800000000   0.6206123100000001  0.4127340900000000  0.8282059400000000   0.5000000000000000  0.9524080800000000  0.2527190400000000   0.5000000000000000  0.4285073700000000  0.0838947600000000   0.1291286800000000  0.5561843300000000  0.8308313899999999   0.5000000000000000  0.9038173800000000  0.7429085300000000   0.7442233400000000  0.0687121600000000  0.7431010200000000   0.8708713200000000  0.5561843300000000  0.8308313899999999   0.1248238200000000  0.0811839700000000  0.0065485400000000   0.3751761800000000  0.9188160300000000  0.5065485400000000   0.8639458600000001  0.0726483800000000  0.4944781700000000   0.1206123100000000  0.5872659099999999  0.3282059400000000   0.7515056300000000  0.4274053500000000  0.0873228600000000   0.2442233400000000  0.9312878400000000  0.2431010200000000   0.3639458600000000  0.9273516200000000  0.9944781700000001   0.2515056300000000  0.5725946500000000  0.5873228600000000   0.7484943700000000  0.5725946500000000  0.5873228600000000   0.6360541399999999  0.9273516200000000  0.9944781700000001   0.6248238200000000  0.9188160300000000  0.5065485400000000   0.3793876900000000  0.4127340900000000  0.8282059400000000   0.0000000000000000  0.0475919200000000  0.7527190400000000   0.8793876899999999  0.5872659099999999  0.3282059400000000   0.5000000000000000  0.4202625600000000  0.5709645600000000   0.3708713200000000  0.4438156700000000  0.3308313900000000   0.8751761800000000  0.0811839700000000  0.0065485400000000   0.1360541400000000  0.0726483800000000  0.4944781700000000   0.7557766600000000  0.9312878400000000  0.2431010200000000   0.0000000000000000  0.5714926300000001  0.5838947600000000   0.0000000000000000  0.0961826200000000  0.2429085300000000   0.6291286800000000  0.4438156700000000  0.3308313900000000   0.2484943700000000  0.4274053500000000  0.0873228600000000   0.0000000000000000  0.5797374399999999  0.0709645600000000   0.2557766600000000  0.0687121600000000  0.7431010200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 228.341100     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     3     1 0.000 0.000 0.000