# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7499f580-9600-4c11-b0c0-f7e1327d9700/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 ErCuS2 / P2_12_12_1 (19) / materials id 559826](https://mdr.nims.go.jp/datasets/12a1fabc-b020-44b2-b4c3-4820ecf258c7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  32</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>  64</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 = 479.242400     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Er Cu S   1.0     3.8648416700000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1360822900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1111497999999997 Er Cu S   4   4   8Direct   0.2503686200000000  0.2546523800000000  0.1323574700000000   0.7496313800000001  0.7546523800000000  0.3676425300000000   0.2496313800000000  0.7453476200000000  0.6323574700000000   0.7503686199999999  0.2453476200000000  0.8676425300000000   0.2504307000000000  0.8788321000000000  0.9577434700000000   0.7504307000000000  0.6211679000000000  0.0422565300000000   0.7495693000000000  0.3788321000000000  0.5422565300000000   0.2495693000000000  0.1211679000000000  0.4577434700000000   0.7496537100000000  0.5056081600000000  0.7050338700000001   0.7503462900000000  0.4943918400000000  0.2050338700000000   0.2496537100000000  0.9943918400000000  0.2949661300000000   0.2503824100000000  0.4977929800000000  0.9576004500000000   0.7496175899999999  0.9977929800000001  0.5423995500000001   0.7503824100000001  0.0022070200000000  0.0423995500000000   0.2496175900000000  0.5022070199999999  0.4576004500000000   0.2503462900000000  0.0056081600000000  0.7949661299999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 479.242400     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     5     3     1 0.000 0.000 0.000