# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0a7c4ba5-60cf-4be7-80ec-5cd2f8fcd0d5/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 As4(Pb3S5)3 / R3m (160) / materials id 27594](https://mdr.nims.go.jp/datasets/164aa450-98b8-4ee3-bfcf-973ed0cf47ac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  45</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  12</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  27</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 S As Pb   1.0    17.7508486000000012    0.0000000000000000    0.0000000000000000    -8.8754243000000006   15.3726858300000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5552984399999996 S As Pb  45  12  27Direct   0.1473840100000000  0.8526159900000000  0.7838457800000000   0.3718986500000000  0.1859493200000000  0.1171791100000000   0.4807173500000000  0.9614346800000000  0.4505124500000000   0.2681504000000000  0.7318496000000000  0.8733711900000000   0.1303658700000000  0.0651829400000000  0.2067045200000000   0.2681504000000000  0.5363007900000001  0.8733711900000000   0.2501742600000000  0.7498257400000000  0.3838884400000000   0.1663181400000000  0.0831590800000000  0.7172217800000000   0.2501742600000000  0.5003485300000000  0.3838884400000000   0.3885247900000000  0.4188653600000000  0.0063143000000000   0.3636739200000000  0.2781418800000000  0.6729809700000000   0.2478013000000000  0.3029927500000000  0.3396476300000000   0.3636739200000000  0.0855320300000000  0.6729809700000000   0.2478013000000000  0.9448085500000000  0.3396476300000000   0.3885247900000000  0.9696594100000000  0.0063143000000000   0.8140506800000000  0.1859493200000000  0.1171791100000000   0.0385653200000000  0.5192826500000001  0.4505124500000000   0.1473840100000000  0.2947680200000000  0.7838457800000000   0.9348170600000000  0.0651829400000000  0.2067045200000000   0.7970325400000000  0.3985162700000000  0.5400378500000000   0.9348170600000000  0.8696341300000000  0.2067045200000000   0.9168409200000001  0.0831590800000000  0.7172217800000000   0.8329848100000000  0.4164924100000000  0.0505551100000000   0.9168409200000001  0.8336818600000000  0.7172217800000000   0.0551914500000000  0.7521987000000000  0.3396476300000000   0.0303405900000000  0.6114752100000000  0.0063143000000000   0.9144679700000000  0.6363260800000000  0.6729809700000000   0.0303405900000000  0.4188653600000000  0.0063143000000000   0.9144679700000000  0.2781418800000000  0.6729809700000000   0.0551914500000000  0.3029927500000000  0.3396476300000000   0.4807173500000000  0.5192826500000001  0.4505124500000000   0.7052319800000000  0.8526159900000000  0.7838457800000000   0.8140506800000000  0.6281013500000000  0.1171791100000000   0.6014837300000000  0.3985162700000000  0.5400378500000000   0.4636992100000000  0.7318496000000000  0.8733711900000000   0.6014837300000000  0.2029674600000000  0.5400378500000000   0.5835075900000000  0.4164924100000000  0.0505551100000000   0.4996514700000000  0.7498257400000000  0.3838884400000000   0.5835075900000000  0.1670151900000000  0.0505551100000000   0.7218581200000000  0.0855320300000000  0.6729809700000000   0.6970072500000000  0.9448085500000000  0.3396476300000000   0.5811346399999999  0.9696594100000000  0.0063143000000000   0.6970072500000000  0.7521987000000000  0.3396476300000000   0.5811346399999999  0.6114752100000000  0.0063143000000000   0.7218581200000000  0.6363260800000000  0.6729809700000000   0.0000000000000000  0.0000000000000000  0.0637912200000000   0.1900945300000000  0.8099054700000000  0.2099274900000000   0.2864776200000000  0.1432388100000000  0.5432608200000000   0.1900945300000000  0.3801890400000000  0.2099274900000000   0.6666666700000000  0.3333333300000000  0.3971245500000000   0.8567611900000001  0.1432388100000000  0.5432608200000000   0.9531442900000000  0.4765721400000000  0.8765941600000000   0.8567611900000001  0.7135223800000000  0.5432608200000000   0.3333333300000000  0.6666666700000000  0.7304578800000000   0.5234278600000000  0.4765721400000000  0.8765941600000000   0.6198109600000000  0.8099054700000000  0.2099274900000000   0.5234278600000000  0.0468557100000000  0.8765941600000000   0.0861423000000000  0.9138577000000000  0.5045170200000000   0.4943820600000000  0.2471910300000000  0.8378503500000000   0.0861423000000000  0.1722846100000000  0.5045170200000000   0.3134493700000000  0.4221179100000000  0.6599622000000001   0.4420018600000000  0.3532172900000000  0.3266288700000000   0.2445487600000000  0.2246648100000000  0.9932955300000000   0.4420018600000000  0.0887845800000000  0.3266288700000000   0.3134493700000000  0.8913314700000000  0.6599622000000001   0.2445487600000000  0.0198839600000000  0.9932955300000000   0.7528089700000000  0.2471910300000000  0.8378503500000000   0.1610487300000000  0.5805243600000001  0.1711836800000000   0.7528089700000000  0.5056179400000000  0.8378503500000000   0.9801160400000000  0.7554512400000000  0.9932955300000000   0.1086685300000000  0.6865506299999999  0.6599622000000001   0.9112154200000000  0.5579981400000000  0.3266288700000000   0.1086685300000000  0.4221179100000000  0.6599622000000001   0.9801160400000000  0.2246648100000000  0.9932955300000000   0.9112154200000000  0.3532172900000000  0.3266288700000000   0.4194756400000000  0.5805243600000001  0.1711836800000000   0.8277153900000001  0.9138577000000000  0.5045170200000000   0.4194756400000000  0.8389512700000000  0.1711836800000000   0.6467827100000000  0.0887845800000000  0.3266288700000000   0.7753351900000001  0.0198839600000000  0.9932955300000000   0.5778820900000000  0.8913314700000000  0.6599622000000001   0.7753351900000001  0.7554512400000000  0.9932955300000000   0.6467827100000000  0.5579981400000000  0.3266288700000000   0.5778820900000000  0.6865506299999999  0.6599622000000001vasp-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     1     1     3 0.000 0.000 0.000