# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7215b8da-0461-4f75-a5fb-89ea9c47d354/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 Be2Te7Cl6 / Pnnm (58) / materials id 30096](https://mdr.nims.go.jp/datasets/85feed7d-0af5-45fd-a71b-b4c3ce3625d1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Te Cl Be   1.0     5.4078496500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7660076300000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4728887999999998 Te Cl Be  14  12   4Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3304127600000000  0.8893088700000000  0.3702268100000000   0.8304127600000000  0.6106911300000000  0.1297731900000000   0.1695872400000000  0.3893088700000000  0.1297731900000000   0.6695872400000000  0.1106911300000000  0.3702268100000000   0.6695872400000000  0.1106911300000000  0.6297731900000000   0.1695872400000000  0.3893088700000000  0.8702268100000000   0.8304127600000000  0.6106911300000000  0.8702268100000000   0.3304127600000000  0.8893088700000000  0.6297731900000000   0.0000000000000000  0.0000000000000000  0.2579739100000000   0.5000000000000000  0.5000000000000000  0.2420260900000000   0.0000000000000000  0.0000000000000000  0.7420260900000000   0.5000000000000000  0.5000000000000000  0.7579739100000000   0.7418218800000000  0.9127833200000000  0.0000000000000000   0.2418218800000000  0.5872166800000000  0.5000000000000000   0.7581781200000000  0.4127833200000000  0.5000000000000000   0.2581781200000000  0.0872166800000000  0.0000000000000000   0.3537757400000000  0.8508376400000000  0.8530168000000000   0.8537757400000000  0.6491623600000000  0.6469832000000000   0.1462242600000000  0.3508376400000000  0.6469832000000000   0.6462242600000000  0.1491623600000000  0.8530168000000000   0.6462242600000000  0.1491623600000000  0.1469832000000000   0.1462242600000000  0.3508376400000000  0.3530168000000000   0.8537757400000000  0.6491623600000000  0.3530168000000000   0.3537757400000000  0.8508376400000000  0.1469832000000000   0.5000000000000000  0.0000000000000000  0.9192400900000000   0.0000000000000000  0.5000000000000000  0.5807599100000000   0.5000000000000000  0.0000000000000000  0.0807599100000000   0.0000000000000000  0.5000000000000000  0.4192400900000000vasp-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     4     2     1 0.000 0.000 0.000