# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/58040c6c-80e9-40e8-8bab-7577ccbf2598/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 Tl5SbO5 / Cmc2_1 (36) / materials id 27220](https://mdr.nims.go.jp/datasets/cf70dbfc-95fb-4943-8326-88ac50d74a72)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>  40</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 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 Sb Tl   1.0    10.7386855800000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.7957856600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.5098875399999994 O Sb Tl  40   8  40Direct   0.5000000000000000  0.5661630500000000  0.8431095600000000   0.5000000000000000  0.4338369500000000  0.3431095600000000   0.5000000000000000  0.4444527900000000  0.1182262200000000   0.5000000000000000  0.5555472100000001  0.6182262199999999   0.5000000000000000  0.3219788100000000  0.7592728600000000   0.5000000000000000  0.6780211899999999  0.2592728600000000   0.5000000000000000  0.1905441300000000  0.0330915200000000   0.5000000000000000  0.8094558700000000  0.5330915199999999   0.8645498800000000  0.1171351200000000  0.0162771200000000   0.1354501200000000  0.8828648800000000  0.5162771200000000   0.1354501200000000  0.1171351200000000  0.0162771200000000   0.8645498800000000  0.8828648800000000  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0.1145344800000000   0.6670828500000000  0.7037229800000000  0.6145344800000000   0.6670828500000000  0.2962770200000000  0.1145344800000000   0.3329171500000000  0.7037229800000000  0.6145344800000000   0.3389783400000000  0.2603950400000000  0.3658811800000000   0.6610216600000001  0.7396049600000000  0.8658811800000000   0.6610216600000001  0.2603950400000000  0.3658811800000000   0.3389783400000000  0.7396049600000000  0.8658811800000000   0.0000000000000000  0.7337587800000001  0.5992418300000000   0.0000000000000000  0.2662412200000000  0.0992418300000000   0.0000000000000000  0.4868724500000000  0.2562931500000000   0.0000000000000000  0.5131275500000000  0.7562931500000000   0.1616055700000000  0.4802727200000000  0.5049807300000000   0.8383944300000000  0.5197272800000000  0.0049807300000000   0.8383944300000000  0.4802727200000000  0.5049807300000000   0.1616055700000000  0.5197272800000000  0.0049807300000000   0.3368256200000000  0.5378063799999999  0.2437235200000000   0.6631743800000001  0.4621936200000000  0.7437235200000001   0.6631743800000001  0.5378063799999999  0.2437235200000000   0.3368256200000000  0.4621936200000000  0.7437235200000001   0.8329171500000000  0.7962770200000000  0.1145344800000000   0.1670828500000000  0.2037229800000000  0.6145344800000000   0.1670828500000000  0.7962770200000000  0.1145344800000000   0.8329171500000000  0.2037229800000000  0.6145344800000000   0.8389783399999999  0.7603950400000000  0.3658811800000000   0.1610216600000000  0.2396049600000000  0.8658811800000000   0.1610216600000000  0.7603950400000000  0.3658811800000000   0.8389783399999999  0.2396049600000000  0.8658811800000000vasp-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     1 0.000 0.000 0.000