# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25293dde-5eea-4609-8a28-cfba6d686c74/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 Tm2TeO6 / P2_12_12_1 (19) / materials id 780172](https://mdr.nims.go.jp/datasets/cb9b33d3-744a-4df0-b8e4-9e731f9dbe99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Tm Te O   1.0     5.1845635100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9330516099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7902685300000005 Tm Te O   8   4  24Direct   0.0189215400000000  0.3968706800000000  0.0357688000000000   0.0413968000000000  0.2823441800000000  0.6325776700000000   0.4586032000000000  0.7176558200000001  0.1325776700000000   0.4810784600000000  0.6031293200000001  0.5357688000000000   0.5189215400000000  0.1031293200000000  0.9642312000000000   0.5413968000000000  0.2176558200000000  0.3674223300000000   0.9586032000000000  0.7823441799999999  0.8674223300000000   0.9810784600000000  0.8968706800000000  0.4642312000000000   0.0386811300000000  0.0055093000000000  0.1500644600000000   0.4613188700000000  0.9944906999999999  0.6500644600000001   0.5386811300000001  0.4944907000000000  0.8499355399999999   0.9613188700000000  0.5055093000000002  0.3499355400000000   0.0882049700000000  0.6573669900000000  0.4722512300000000   0.1706773100000000  0.5509031500000000  0.1957657600000000   0.1899645900000000  0.8563227500000000  0.2650987500000000   0.1738404200000000  0.8580512100000000  0.6797062300000001   0.2375394200000000  0.3851760000000000  0.4309882400000000   0.2451794400000000  0.9123259500000001  0.0043488600000000   0.2548205600000000  0.0876740500000000  0.5043488600000000   0.2624605800000000  0.6148240000000000  0.9309882400000000   0.3261595800000000  0.1419487900000000  0.1797062300000000   0.3100354100000000  0.1436772500000000  0.7650987499999999   0.3293226900000000  0.4490968500000000  0.6957657600000000   0.4117950300000000  0.3426330100000000  0.9722512300000000   0.5882049700000000  0.8426330100000000  0.5277487700000000   0.6706773100000001  0.9490968500000000  0.8042342400000000   0.6899645900000000  0.6436772500000000  0.7349012500000001   0.6738404200000000  0.6419487900000000  0.3202937700000000   0.7375394200000001  0.1148240000000000  0.5690117600000000   0.7451794400000000  0.5876740499999999  0.9956511400000000   0.7548205600000000  0.4123259500000000  0.4956511400000000   0.7624605799999999  0.8851760000000000  0.0690117600000000   0.8261595800000000  0.3580512100000000  0.8202937700000000   0.8100354100000000  0.3563227500000000  0.2349012500000000   0.8293226900000000  0.0509031500000000  0.3042342400000000   0.9117950300000000  0.1573669900000000  0.0277487700000000vasp-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     4     2     2 0.000 0.000 0.000