# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5ad52ef0-718e-459f-a63b-2ddb55ad9281/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 Sr2CdAs2 / Cmc2_1 (36) / materials id 867203](https://mdr.nims.go.jp/datasets/ea83fddb-b206-4fc7-987b-8e860e4d74f4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  48</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sr Cd As   1.0     4.4205602400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   16.7619920899999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5360699400000000 Sr Cd As   8   4   8Direct   0.5000000000000000  0.0344829700000000  0.7357459700000000   0.5000000000000000  0.2031486300000000  0.3927365000000000   0.0000000000000000  0.2968513700000000  0.8927365000000000   0.0000000000000000  0.4655170300000000  0.2357459700000000   0.0000000000000000  0.5344829700000000  0.7357459700000000   0.0000000000000000  0.7031486300000001  0.3927365000000000   0.5000000000000000  0.7968513699999999  0.8927365000000000   0.5000000000000000  0.9655170300000000  0.2357459700000000   0.0000000000000000  0.0956251200000000  0.0785082000000000   0.5000000000000000  0.4043748800000000  0.5785081999999999   0.5000000000000000  0.5956251200000000  0.0785082000000000   0.0000000000000000  0.9043748800000000  0.5785081999999999   0.0000000000000000  0.0629023600000000  0.4413764100000000   0.5000000000000000  0.1759663100000000  0.9859919100000000   0.0000000000000000  0.3240336900000000  0.4859919100000000   0.5000000000000000  0.4370976400000000  0.9413764099999999   0.5000000000000000  0.5629023600000000  0.4413764100000000   0.0000000000000000  0.6759663100000000  0.9859919100000000   0.5000000000000000  0.8240336900000000  0.4859919100000000   0.0000000000000000  0.9370976400000000  0.9413764099999999vasp-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     4     1     3 0.000 0.000 0.000