# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ee47a8c1-c5f9-4c80-8ae7-3a3d6e62442a/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 Li2SnO3 / C2/c (15) / materials id 3540](https://mdr.nims.go.jp/datasets/8aba781e-51ee-48e8-ba56-ef4be3628a71)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O Sn   1.0     5.2901455899999998    0.0000000000000000    0.0040068600000000     0.0000000000000000    9.1856455799999992    0.0000000000000000    -1.7939876400000001    0.0000000000000000    9.8150910000000007 Li O Sn  16  24   8Direct   0.2642506300000000  0.5779206800000001  0.0007817900000000   0.7357493700000000  0.5779206800000001  0.4992182100000000   0.2357493700000000  0.9220793200000000  0.9992182100000000   0.7642506300000000  0.9220793200000000  0.5007817900000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.5849955499999999  0.7500000000000000   0.0000000000000000  0.9150044500000000  0.2500000000000000   0.7642506300000000  0.0779206800000000  0.0007817900000000   0.2357493700000000  0.0779206800000000  0.4992182100000000   0.7357493700000000  0.4220793200000000  0.9992182100000000   0.2642506300000000  0.4220793200000000  0.5007817900000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.0849955500000000  0.7500000000000000   0.5000000000000000  0.4150044500000000  0.2500000000000000   0.3663173600000000  0.5916566800000000  0.3704389500000000   0.3647919800000000  0.7588972300000000  0.8680508500000000   0.6336826400000000  0.5916566800000000  0.1295610500000000   0.1336826400000000  0.9083433200000000  0.6295610500000000   0.8882197700000000  0.5831945500000000  0.8680864000000000   0.6352080200000000  0.7588972300000000  0.6319491500000001   0.1352080200000000  0.7411027700000000  0.1319491500000000   0.8647919800000000  0.7411027700000000  0.3680508500000000   0.3882197700000000  0.9168054500000000  0.3680864000000000   0.1117802300000000  0.5831945500000000  0.6319136000000001   0.6117802299999999  0.9168054500000000  0.1319136000000000   0.8663173600000000  0.9083433200000000  0.8704389500000000   0.8663173600000000  0.0916566800000000  0.3704389500000000   0.8647919800000000  0.2588972300000000  0.8680508500000000   0.1336826400000000  0.0916566800000000  0.1295610500000000   0.6336826400000000  0.4083433200000000  0.6295610500000000   0.3882197700000000  0.0831945500000000  0.8680864000000000   0.1352080200000000  0.2588972300000000  0.6319491500000001   0.6352080200000000  0.2411027700000000  0.1319491500000000   0.3647919800000000  0.2411027700000000  0.3680508500000000   0.8882197700000000  0.4168054500000000  0.3680864000000000   0.6117802299999999  0.0831945500000000  0.6319136000000001   0.1117802300000000  0.4168054500000000  0.1319136000000000   0.3663173600000000  0.4083433200000000  0.8704389500000000   0.0000000000000000  0.5828456799999999  0.2500000000000000   0.5000000000000000  0.7502955400000000  0.2500000000000000   0.0000000000000000  0.7497044600000000  0.7500000000000000   0.5000000000000000  0.9171543200000000  0.7500000000000000   0.5000000000000000  0.0828456800000000  0.2500000000000000   0.0000000000000000  0.2502955400000000  0.2500000000000000   0.5000000000000000  0.2497044600000000  0.7500000000000000   0.0000000000000000  0.4171543200000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     2     2 0.000 0.000 0.000