# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1ff5b769-ff88-4045-8ff7-1baae13c085b/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 AlBiSCl4 / I-4 (82) / materials id 561350](https://mdr.nims.go.jp/datasets/68b1cb84-efae-4427-80a7-f3815746a812)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Al Bi S Cl   1.0    11.7685596199999996   -0.0000000100000000    0.0000000000000000     0.0000000100000000   11.7685596199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1792171699999994 Al Bi S Cl   8   8   8  32Direct   0.8049212100000001  0.4264066500000000  0.5422598900000000   0.4264066500000000  0.1950787900000000  0.4577401100000000   0.6950787899999999  0.0735933500000000  0.0422598900000000   0.0735933500000000  0.3049212100000000  0.9577401100000000   0.3049212100000000  0.9264066500000000  0.0422598900000000   0.9264066500000000  0.6950787899999999  0.9577401100000000   0.1950787900000000  0.5735933500000000  0.5422598900000000   0.5735933500000000  0.8049212100000001  0.4577401100000000   0.9375725600000000  0.8442877900000000  0.6168681899999999   0.1557122100000000  0.9375725600000000  0.3831318100000000   0.0624274400000000  0.1557122100000000  0.6168681899999999   0.8442877900000000  0.0624274400000000  0.3831318100000000   0.4375725600000000  0.3442877900000000  0.1168681900000000   0.6557122100000000  0.4375725600000000  0.8831318100000000   0.5624274400000000  0.6557122100000000  0.1168681900000000   0.3442877900000000  0.5624274400000000  0.8831318100000000   0.6414377499999999  0.4443508700000000  0.1238400300000000   0.8585622500000000  0.0556491300000000  0.6238400300000000   0.4443508700000000  0.3585622500000000  0.8761599700000000   0.0556491300000000  0.1414377500000000  0.3761599700000000   0.1414377500000000  0.9443508700000000  0.6238400300000000   0.3585622500000000  0.5556491299999999  0.1238400300000000   0.9443508700000000  0.8585622500000000  0.3761599700000000   0.5556491299999999  0.6414377499999999  0.8761599700000000   0.6954540499999999  0.1825981600000000  0.8869206700000000   0.6355351499999999  0.4451437800000000  0.6183095800000000   0.8951345900000000  0.3417243200000000  0.6851661300000000   0.3174018400000000  0.1954540500000000  0.6130793299999999   0.1825981600000000  0.3045459500000000  0.1130793300000000   0.3417243200000000  0.1048654100000000  0.3148338700000000   0.6048654099999999  0.1582756800000000  0.1851661300000000   0.1582756800000000  0.3951345900000000  0.8148338700000000   0.3644648500000000  0.5548562200000000  0.6183095800000000   0.4451437800000000  0.3644648500000000  0.3816904200000000   0.9132169900000000  0.3693759200000000  0.0127556600000000   0.5867830100000000  0.1306240800000000  0.5127556599999998   0.5548562200000000  0.6355351499999999  0.3816904200000000   0.6306240800000000  0.9132169900000000  0.9872443400000001   0.8045459500000001  0.3174018400000000  0.3869206700000000   0.8693759200000000  0.5867830100000000  0.4872443400000000   0.1954540500000000  0.6825981600000000  0.3869206700000000   0.1355351500000000  0.9451437800000000  0.1183095800000000   0.3951345900000000  0.8417243200000000  0.1851661300000000   0.8174018400000000  0.6954540499999999  0.1130793300000000   0.6825981600000000  0.8045459500000001  0.6130793299999999   0.8417243200000000  0.6048654099999999  0.8148338700000000   0.1048654100000000  0.6582756800000000  0.6851661300000000   0.6582756800000000  0.8951345900000000  0.3148338700000000   0.8644648500000001  0.0548562200000000  0.1183095800000000   0.9451437800000000  0.8644648500000001  0.8816904200000000   0.4132169900000000  0.8693759200000000  0.5127556599999998   0.0867830100000000  0.6306240800000000  0.0127556600000000   0.0548562200000000  0.1355351500000000  0.8816904200000000   0.1306240800000000  0.4132169900000000  0.4872443400000000   0.3045459500000000  0.8174018400000000  0.8869206700000000   0.3693759200000000  0.0867830100000000  0.9872443400000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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