# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d7b843b-5b89-4cf3-b82d-63f05dab13f8/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 Er3Sb5O12 / I-43m (217) / materials id 772087](https://mdr.nims.go.jp/datasets/09d60b1b-d6b9-4afa-9c54-9d5a3faf5155)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  20</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  48</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 Er Sb O   1.0    10.6386794699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.6386794699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6386794699999996 Er Sb O  12  20  48Direct   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.7395019800000000  0.2604980200000000  0.2604980200000000   0.0000000000000000  0.2796663900000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2796663900000000   0.0000000000000000  0.7203336100000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7203336100000000   0.2604980200000000  0.7395019800000000  0.2604980200000000   0.2604980200000000  0.2604980200000000  0.7395019800000000   0.2395019800000000  0.2395019800000000  0.2395019800000000   0.2796663900000000  0.0000000000000000  0.0000000000000000   0.7203336100000000  0.0000000000000000  0.0000000000000000   0.2395019800000000  0.7604980200000000  0.7604980200000000   0.5000000000000000  0.7796663900000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7796663900000000   0.5000000000000000  0.2203336100000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2203336100000000   0.7604980200000000  0.2395019800000000  0.7604980200000000   0.7604980200000000  0.7604980200000000  0.2395019800000000   0.7395019800000000  0.7395019800000000  0.7395019800000000   0.7796663900000000  0.5000000000000000  0.5000000000000000   0.2203336100000000  0.5000000000000000  0.5000000000000000   0.8612526500000000  0.3420364300000000  0.1387473500000000   0.8612526500000000  0.1387473500000000  0.3420364300000000   0.8973725500000000  0.1026274500000000  0.6040535600000000   0.8973725500000000  0.6040535600000000  0.1026274500000000   0.8959464400000000  0.3973725500000000  0.3973725500000000   0.1026274500000000  0.1026274500000000  0.3959464400000000   0.1026274500000000  0.3959464400000000  0.1026274500000000   0.1026274500000000  0.8973725500000000  0.6040535600000000   0.1026274500000000  0.6040535600000000  0.8973725500000000   0.1579635700000000  0.3612526500000000  0.3612526500000000   0.1387473500000000  0.6579635699999999  0.1387473500000000   0.1387473500000000  0.1387473500000000  0.6579635699999999   0.1387473500000000  0.8612526500000000  0.3420364300000000   0.1387473500000000  0.3420364300000000  0.8612526500000000   0.3612526500000000  0.1579635700000000  0.3612526500000000   0.3612526500000000  0.3612526500000000  0.1579635700000000   0.3420364300000000  0.8612526500000000  0.1387473500000000   0.3420364300000000  0.1387473500000000  0.8612526500000000   0.3973725500000000  0.8959464400000000  0.3973725500000000   0.3973725500000000  0.3973725500000000  0.8959464400000000   0.3959464400000000  0.1026274500000000  0.1026274500000000   0.6040535600000000  0.8973725500000000  0.1026274500000000   0.6040535600000000  0.1026274500000000  0.8973725500000000   0.6579635699999999  0.1387473500000000  0.1387473500000000   0.3612526500000000  0.8420364300000001  0.6387473500000000   0.3612526500000000  0.6387473500000000  0.8420364300000001   0.3973725500000000  0.6026274500000000  0.1040535600000000   0.3973725500000000  0.1040535600000000  0.6026274500000000   0.3959464400000000  0.8973725500000000  0.8973725500000000   0.6026274500000000  0.6026274500000000  0.8959464400000000   0.6026274500000000  0.8959464400000000  0.6026274500000000   0.6026274500000000  0.3973725500000000  0.1040535600000000   0.6026274500000000  0.1040535600000000  0.3973725500000000   0.6579635699999999  0.8612526500000000  0.8612526500000000   0.6387473500000000  0.1579635700000000  0.6387473500000000   0.6387473500000000  0.6387473500000000  0.1579635700000000   0.6387473500000000  0.3612526500000000  0.8420364300000001   0.6387473500000000  0.8420364300000001  0.3612526500000000   0.8612526500000000  0.6579635699999999  0.8612526500000000   0.8612526500000000  0.8612526500000000  0.6579635699999999   0.8420364300000001  0.3612526500000000  0.6387473500000000   0.8420364300000001  0.6387473500000000  0.3612526500000000   0.8973725500000000  0.3959464400000000  0.8973725500000000   0.8973725500000000  0.8973725500000000  0.3959464400000000   0.8959464400000000  0.6026274500000000  0.6026274500000000   0.1040535600000000  0.3973725500000000  0.6026274500000000   0.1040535600000000  0.6026274500000000  0.3973725500000000   0.1579635700000000  0.6387473500000000  0.6387473500000000vasp-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     2     2 0.000 0.000 0.000