# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9be040cb-0584-44b4-bb26-3e4505cdea45/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 Sr2SiCl2O3 / I4/m (87) / materials id 557304](https://mdr.nims.go.jp/datasets/82af51bd-87dd-4ebb-b923-478c9241a5db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </c></rc>    <rc><c>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Sr Si Cl O   1.0    11.1438970899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1438970899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4947022000000008 Sr Si Cl O  16   8  16  24Direct   0.5810875099999999  0.2494944900000000  0.2705023600000000   0.2505055100000000  0.0810875100000000  0.2294976400000000   0.2494944900000000  0.4189124900000000  0.2705023600000000   0.4189124900000000  0.7505055100000000  0.2705023600000000   0.7505055100000000  0.5810875099999999  0.2705023600000000   0.7494944900000000  0.9189124900000000  0.2294976400000000   0.9189124900000000  0.2505055100000000  0.2294976400000000   0.0810875100000000  0.7494944900000000  0.2294976400000000   0.0810875100000000  0.7494944900000000  0.7705023600000001   0.7505055100000000  0.5810875099999999  0.7294976399999999   0.7494944900000000  0.9189124900000000  0.7705023600000001   0.9189124900000000  0.2505055100000000  0.7705023600000001   0.2505055100000000  0.0810875100000000  0.7705023600000001   0.2494944900000000  0.4189124900000000  0.7294976399999999   0.4189124900000000  0.7505055100000000  0.7294976399999999   0.5810875099999999  0.2494944900000000  0.7294976399999999   0.4029736300000000  0.3164964900000000  0.0000000000000000   0.6835035100000000  0.4029736300000000  0.0000000000000000   0.8164964900000000  0.0970263700000000  0.5000000000000000   0.0970263700000000  0.1835035100000000  0.5000000000000000   0.9029736300000000  0.8164964900000000  0.5000000000000000   0.1835035100000000  0.9029736300000000  0.5000000000000000   0.3164964900000000  0.5970263700000000  0.0000000000000000   0.5970263700000000  0.6835035100000000  0.0000000000000000   0.8998048800000000  0.7494326400000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7062114300000000   0.7505673600000000  0.3998048800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7937885700000000   0.7494326400000000  0.1001951200000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.6001951200000000  0.7505673600000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.3998048800000000  0.2494326400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2062114300000000   0.2505673600000000  0.8998048800000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2937885700000000   0.2494326400000000  0.6001951200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.1001951200000000  0.2505673600000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5511232500000001  0.3342351500000000  0.0000000000000000   0.1292306000000000  0.2464558100000000  0.6482515000000000   0.3707694000000000  0.2535441900000000  0.1482515000000000   0.9488767500000000  0.1657648500000000  0.5000000000000000   0.7464558100000001  0.3707694000000000  0.8517485000000000   0.3707694000000000  0.2535441900000000  0.8517485000000000   0.7535441899999999  0.1292306000000000  0.6482515000000000   0.7535441899999999  0.1292306000000000  0.3517485000000000   0.7464558100000001  0.3707694000000000  0.1482515000000000   0.6657648500000000  0.5511232500000001  0.0000000000000000   0.8342351500000000  0.9488767500000000  0.5000000000000000   0.1292306000000000  0.2464558100000000  0.3517485000000000   0.0511232500000000  0.8342351500000000  0.5000000000000000   0.6292306000000000  0.7464558100000001  0.1482515000000000   0.8707694000000000  0.7535441899999999  0.6482515000000000   0.4488767500000000  0.6657648500000000  0.0000000000000000   0.2464558100000000  0.8707694000000000  0.3517485000000000   0.8707694000000000  0.7535441899999999  0.3517485000000000   0.2535441900000000  0.6292306000000000  0.1482515000000000   0.2535441900000000  0.6292306000000000  0.8517485000000000   0.2464558100000000  0.8707694000000000  0.6482515000000000   0.1657648500000000  0.0511232500000000  0.5000000000000000   0.3342351500000000  0.4488767500000000  0.0000000000000000   0.6292306000000000  0.7464558100000001  0.8517485000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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