# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6727a30f-28b9-43ac-ad24-e7ea6c2aa856/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 Tb2Te4O11 / C2/c (15) / materials id 31245](https://mdr.nims.go.jp/datasets/30922fbb-592b-4a7e-ad4c-2e5014561015)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  16</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 O Te Tb   1.0    12.2988188699999998    0.0000000000000000   -0.1082384400000000     0.0000000000000000    5.1020221299999999    0.0000000000000000    -4.3321284000000002    0.0000000000000000   15.3867458199999998 O Te Tb  44  16   8Direct   0.5000000000000000  0.6356430300000000  0.2500000000000000   0.5000000000000000  0.3643569700000000  0.7500000000000000   0.8474957599999999  0.9376977900000000  0.3295924200000000   0.6525042400000001  0.4376977900000000  0.1704075800000000   0.1525042400000000  0.0623022100000000  0.6704075800000000   0.3474957600000000  0.5623022100000000  0.8295924200000000   0.4763462500000000  0.9199777600000000  0.4027566600000000   0.5236537500000000  0.9199777600000000  0.0972433400000000   0.5236537500000000  0.0800222400000000  0.5972433400000000   0.4763462500000000  0.0800222400000000  0.9027566600000000   0.5679421900000000  0.3906297800000000  0.4542365100000000   0.4320578100000000  0.3906297800000000  0.0457634900000000   0.2518303800000000  0.0636853900000000  0.8700606700000000   0.2481696200000000  0.5636853900000001  0.6299393300000000   0.7481696200000000  0.9363146100000000  0.1299393300000000   0.7518303800000000  0.4363146100000000  0.3700606700000000   0.7082692700000000  0.0447131400000000  0.9464154200000000   0.2917307300000000  0.0447131400000000  0.5535845800000000   0.2917307300000000  0.9552868600000000  0.0535845800000000   0.7082692700000000  0.9552868600000000  0.4464154200000000   0.5679421900000000  0.6093702200000000  0.9542365100000000   0.4320578100000000  0.6093702200000000  0.5457634900000000   0.0000000000000000  0.1356430300000000  0.2500000000000000   0.0000000000000000  0.8643569700000000  0.7500000000000000   0.3474957600000000  0.4376977900000000  0.3295924200000000   0.1525042400000000  0.9376977900000000  0.1704075800000000   0.6525042400000001  0.5623022100000000  0.6704075800000000   0.8474957599999999  0.0623022100000000  0.8295924200000000   0.9763462500000000  0.4199777600000000  0.4027566600000000   0.0236537500000000  0.4199777600000000  0.0972433400000000   0.0236537500000000  0.5800222400000000  0.5972433400000000   0.9763462500000000  0.5800222400000000  0.9027566600000000   0.0679421900000000  0.8906297800000000  0.4542365100000000   0.9320578100000000  0.8906297800000000  0.0457634900000000   0.7518303800000000  0.5636853900000001  0.8700606700000000   0.7481696200000000  0.0636853900000000  0.6299393300000000   0.2481696200000000  0.4363146100000000  0.1299393300000000   0.2518303800000000  0.9363146100000000  0.3700606700000000   0.2082692700000000  0.5447131400000000  0.9464154200000000   0.7917307300000000  0.5447131400000000  0.5535845800000000   0.7917307300000000  0.4552868600000000  0.0535845800000000   0.2082692700000000  0.4552868600000000  0.4464154200000000   0.0679421900000000  0.1093702200000000  0.9542365100000000   0.9320578100000000  0.1093702200000000  0.5457634900000000   0.6250695900000001  0.7773662800000000  0.2018913900000000   0.8749304099999999  0.2773662800000000  0.2981086100000000   0.3749304100000000  0.2226337200000000  0.7981086100000000   0.1250695900000000  0.7226337199999999  0.7018913900000000   0.6243498400000000  0.2158040800000000  0.3711761000000000   0.3756501600000000  0.2158040800000000  0.1288239000000000   0.3756501600000000  0.7841959199999999  0.6288239000000000   0.6243498400000000  0.7841959199999999  0.8711761000000000   0.1250695900000000  0.2773662800000000  0.2018913900000000   0.3749304100000000  0.7773662800000000  0.2981086100000000   0.8749304099999999  0.7226337199999999  0.7981086100000000   0.6250695900000001  0.2226337200000000  0.7018913900000000   0.1243498400000000  0.7158040800000001  0.3711761000000000   0.8756501600000000  0.7158040800000001  0.1288239000000000   0.8756501600000000  0.2841959200000000  0.6288239000000000   0.1243498400000000  0.2841959200000000  0.8711761000000000   0.6188181400000000  0.2470960900000000  0.0368279700000000   0.8811818600000000  0.7470960900000000  0.4631720300000000   0.3811818600000000  0.7529039100000000  0.9631720300000000   0.1188181400000000  0.2529039100000000  0.5368279700000000   0.1188181400000000  0.7470960900000000  0.0368279700000000   0.3811818600000000  0.2470960900000000  0.4631720300000000   0.8811818600000000  0.2529039100000000  0.9631720300000000   0.6188181400000000  0.7529039100000000  0.5368279700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4     1 0.000 0.000 0.000