# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/698093c7-2ec0-4df8-a724-24526953ff31/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 Tl3AsS3 / Pbca (61) / materials id 559356](https://mdr.nims.go.jp/datasets/b6322f4c-e6b0-4c88-bd5d-b3215bf9cdce)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  48</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 375.246300     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 Tl As S   1.0     5.6262338600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1517377799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   21.2972362100000012 Tl As S  24   8  24Direct   0.4074811100000000  0.7783423899999999  0.6848046000000000   0.9074811100000000  0.7216576100000001  0.3151954000000000   0.5861619600000000  0.8285451000000000  0.4742322600000000   0.0861619600000000  0.6714549000000001  0.5257677400000000   0.4138380400000000  0.3285451000000000  0.0257677400000000   0.0925188900000000  0.2783423900000000  0.6848046000000000   0.5861619600000000  0.6714549000000001  0.9742322600000000   0.0925188900000000  0.2216576100000000  0.1848046000000000   0.9138380400000000  0.3285451000000000  0.4742322600000000   0.9074811100000000  0.7783423899999999  0.8151954000000000   0.0861619600000000  0.8285451000000000  0.0257677400000000   0.4074811100000000  0.7216576100000001  0.1848046000000000   0.5925188900000000  0.2216576100000000  0.3151954000000000   0.4560871800000000  0.9308986000000000  0.3067666400000000   0.9560871800000000  0.9308986000000000  0.1932333600000000   0.5925188900000000  0.2783423900000000  0.8151954000000000   0.5439128200000001  0.4308986000000000  0.1932333600000000   0.5439128200000001  0.0691014000000000  0.6932333600000000   0.4560871800000000  0.5691014000000000  0.8067666400000000   0.4138380400000000  0.1714549000000000  0.5257677400000000   0.9138380400000000  0.1714549000000000  0.9742322600000000   0.0439128200000000  0.0691014000000000  0.8067666400000000   0.0439128200000000  0.4308986000000000  0.3067666400000000   0.9560871800000000  0.5691014000000000  0.6932333600000000   0.9557546500000000  0.5512590800000000  0.0835610700000000   0.5442453500000000  0.0512590800000000  0.0835610700000000   0.0442453500000000  0.0512590800000000  0.4164389300000000   0.5442453500000000  0.4487409200000000  0.5835610700000000   0.0442453500000000  0.4487409200000000  0.9164389300000000   0.4557546500000000  0.9487409200000000  0.9164389300000000   0.4557546500000000  0.5512590800000000  0.4164389300000000   0.9557546500000000  0.9487409200000000  0.5835610700000000   0.1124731000000000  0.3904765300000000  0.8172231500000000   0.1124731000000000  0.1095234700000000  0.3172231500000000   0.6124731000000000  0.3904765300000000  0.6827768500000000   0.8596247600000000  0.5542236000000000  0.4170621700000000   0.3875269000000000  0.8904765300000000  0.8172231500000000   0.6185564299999999  0.6300492900000000  0.5905385000000001   0.3814435700000000  0.1300492900000000  0.9094615000000000   0.6124731000000000  0.1095234700000000  0.1827768500000000   0.1185564300000000  0.8699507100000000  0.4094615000000000   0.8814435700000000  0.1300492900000000  0.5905385000000001   0.1403752400000000  0.0542236000000000  0.0829378300000000   0.1185564300000000  0.6300492900000000  0.9094615000000000   0.6403752400000000  0.4457764000000000  0.9170621700000000   0.6403752400000000  0.0542236000000000  0.4170621700000000   0.1403752400000000  0.4457764000000000  0.5829378300000000   0.3814435700000000  0.3699507100000000  0.4094615000000000   0.8814435700000000  0.3699507100000000  0.0905385000000000   0.8875269000000000  0.6095234700000001  0.1827768500000000   0.3596247600000000  0.5542236000000000  0.0829378300000000   0.8875269000000000  0.8904765300000000  0.6827768500000000   0.6185564299999999  0.8699507100000000  0.0905385000000000   0.8596247600000000  0.9457764000000000  0.9170621700000000   0.3596247600000000  0.9457764000000000  0.5829378300000000   0.3875269000000000  0.6095234700000001  0.3172231500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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     2     1 0.000 0.000 0.000