# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a965d36-e78e-45ba-91fb-23088db96fa1/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 Sc2TeO6 / P321 (150) / materials id 557773](https://mdr.nims.go.jp/datasets/499d37f8-dea3-44dd-9d71-9849670f8782)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </c></rc>    <rc><c>   6</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  36</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sc Te O   1.0     8.7571597899999993    0.0000000000000000    0.0000000000000000    -4.3785799000000001    7.5839228399999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8122627400000004 Sc Te O   6   3  18Direct   0.0000000000000000  0.2927973500000000  0.5000000000000000   0.0000000000000000  0.6284798800000000  0.0000000000000000   0.2927973500000000  0.0000000000000000  0.5000000000000000   0.3715201200000000  0.3715201200000000  0.0000000000000000   0.6284798800000000  0.0000000000000000  0.0000000000000000   0.7072026499999999  0.7072026499999999  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.4984247100000000   0.3333333300000000  0.6666666700000000  0.5015752900000000   0.9101971100000000  0.7888033000000000  0.2202640800000000   0.4197551600000000  0.8769699300000000  0.7265529900000001   0.2319911800000000  0.4547154900000000  0.2770642000000000   0.7772756900000000  0.5452845100000000  0.7229358000000000   0.2227243100000000  0.7680088200000000  0.2770642000000000   0.5452845100000000  0.7772756900000000  0.2770642000000000   0.4572147700000000  0.5802448400000000  0.7265529900000001   0.5427852300000000  0.1230300700000000  0.2734470100000000   0.8769699300000000  0.4197551600000000  0.2734470100000000   0.5802448400000000  0.4572147700000000  0.2734470100000000   0.7680088200000000  0.2227243100000000  0.7229358000000000   0.8786062000000000  0.0898028900000000  0.2202640800000000   0.2111967000000000  0.1213938000000000  0.2202640800000000   0.7888033000000000  0.9101971100000000  0.7797359200000000   0.0898028900000000  0.8786062000000000  0.7797359200000000   0.1213938000000000  0.2111967000000000  0.7797359200000000   0.1230300700000000  0.5427852300000000  0.7265529900000001   0.4547154900000000  0.2319911800000000  0.7229358000000000vasp-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     3     3     4 0.000 0.000 0.000