# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/279ee32b-9929-4352-abb3-5f7982df33ea/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 Cs2Si3SnO9 / P2_12_12_1 (19) / materials id 554359](https://mdr.nims.go.jp/datasets/a751c621-f1a8-43dd-b2c8-1a362c45d3be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  24</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   8</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>  72</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 Cs Si Sn O   1.0     8.0008984099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3928070399999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.8194765700000008 Cs Si Sn O   8  12   4  36Direct   0.7705242400000000  0.7851659600000001  0.8979680200000000   0.2705242400000000  0.7148340399999999  0.1020319800000000   0.9302547500000000  0.8945598100000000  0.5206892400000001   0.4302547500000000  0.6054401899999999  0.4793107600000000   0.0697452500000000  0.3945598100000000  0.9793107599999999   0.5697452500000000  0.1054401900000000  0.0206892400000000   0.7294757599999999  0.2148340400000000  0.3979680200000000   0.2294757600000000  0.2851659600000000  0.6020319800000000   0.0773989400000000  0.3876747300000000  0.2911962100000000   0.9226010600000000  0.8876747300000000  0.2088037900000000   0.5835305700000000  0.4727571200000000  0.9910516700000001   0.5610561000000001  0.8719599300000000  0.2871271000000000   0.0610561000000000  0.6280400700000000  0.7128729000000000   0.4226010600000000  0.6123252699999999  0.7911962100000001   0.5773989400000000  0.1123252700000000  0.7088037899999999   0.0835305700000000  0.0272428800000000  0.0089483300000000   0.9164694300000000  0.5272428800000000  0.4910516700000000   0.4164694300000000  0.9727571200000000  0.5089483299999999   0.4389439000000000  0.3719599300000000  0.2128729000000000   0.9389438999999999  0.1280400700000000  0.7871271000000000   0.2460518000000000  0.0890256900000000  0.2652577100000000   0.7460518000000000  0.4109743100000000  0.7347422900000000   0.7539482000000000  0.5890256899999999  0.2347422900000000   0.2539482000000000  0.9109743100000000  0.7652577100000000   0.5633305399999999  0.0523631700000000  0.5794058900000000   0.4189811900000000  0.9501241100000000  0.2184127100000000   0.5782680099999999  0.2676296100000000  0.6961568200000000   0.0287108200000000  0.6206087499999999  0.5749307699999999   0.1927775100000000  0.1141714100000000  0.0949069000000000   0.5810188100000000  0.4501241100000000  0.2815872900000000   0.9712891800000000  0.1206087500000000  0.9250692300000000   0.5737543899999999  0.5562163500000000  0.7148081900000001   0.0636538700000000  0.7779852300000000  0.7489099100000001   0.6927775100000000  0.3858285900000000  0.9050931000000000   0.4262456100000000  0.0562163500000000  0.7851918099999999   0.9366694600000000  0.9476368300000000  0.0794058900000000   0.4363461300000000  0.2220147700000000  0.2489099100000000   0.0633305400000000  0.4476368300000000  0.4205941100000000   0.7449494900000000  0.9400049700000001  0.2638217700000000   0.9262456100000001  0.4437836500000000  0.2148081900000000   0.0737543900000000  0.9437836500000000  0.2851918100000000   0.0782680100000000  0.2323703900000000  0.3038431800000000   0.2449494900000000  0.5599950300000001  0.7361782299999999   0.5287108200000000  0.8793912500000000  0.4250692300000000   0.7550505100000000  0.0599950300000000  0.7638217700000001   0.1938072100000000  0.9277606400000000  0.9343691300000000   0.4366694600000000  0.5523631700000000  0.9205941100000000   0.3072224900000000  0.8858285900000000  0.5949069000000000   0.6938072100000000  0.5722393600000000  0.0656308700000000   0.4217319900000000  0.7676296100000000  0.8038431800000000   0.3061927900000000  0.0722393600000000  0.4343691300000000   0.5636538700000000  0.7220147699999999  0.2510900900000000   0.8072224900000000  0.6141714100000000  0.4050931000000000   0.8061927900000000  0.4277606400000000  0.5656308700000000   0.9217319900000001  0.7323703900000000  0.1961568200000000   0.9363461300000000  0.2779852300000000  0.7510900899999999   0.2550505100000000  0.4400049700000000  0.2361782300000000   0.0810188100000000  0.0498758900000000  0.7184127100000000   0.9189811900000000  0.5498758900000000  0.7815872900000000   0.4712891800000000  0.3793912500000000  0.0749307700000000vasp-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