# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7b1702f-ed85-4f1a-b71a-ba789e47797d/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 Ca3Si2SnO9 / P2_1/c (14) / materials id 15095](https://mdr.nims.go.jp/datasets/43b9173d-6980-4a8d-b702-3aaa1498b44d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>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 O Si Ca Sn   1.0     7.3328227000000004    0.0000000000000000    0.0004679700000000     0.0000000000000000   10.0687177499999994    0.0000000000000000    -0.2168271500000000    0.0000000000000000   10.3904026700000003 O Si Ca Sn  36   8  12   4Direct   0.1582812900000000  0.6092895800000000  0.9828594000000000   0.8417187100000000  0.1092895800000000  0.5171406000000001   0.8417187100000000  0.3907104200000000  0.0171406000000000   0.1582812900000000  0.8907104200000000  0.4828594000000000   0.5910235900000000  0.8825885100000000  0.5095396999999999   0.4089764100000000  0.3825885100000000  0.9904603000000000   0.4089764100000000  0.1174114900000000  0.4904603000000000   0.5910235900000000  0.6174114900000001  0.0095397000000000   0.8800455800000000  0.8296918900000000  0.9565737300000000   0.1199544200000000  0.3296918900000000  0.5434262700000000   0.1199544200000000  0.1703081100000000  0.0434262700000000   0.8800455800000000  0.6703081100000000  0.4565737300000000   0.8020210500000000  0.0023634500000000  0.7641882200000000   0.1979789500000000  0.5023634500000000  0.7358117800000000   0.6458662900000001  0.1076593200000000  0.0311345800000000   0.1979789500000000  0.9976365500000000  0.2358117800000000   0.8525869500000001  0.7684786600000000  0.2200994100000000   0.1474130500000000  0.2684786600000000  0.2799005900000000   0.1474130500000000  0.2315213400000000  0.7799005900000000   0.8525869500000001  0.7315213400000000  0.7200994100000000   0.6016400500000000  0.2313213500000000  0.7397774900000000   0.3983599500000000  0.7313213500000000  0.7602225100000000   0.3983599500000000  0.7686786500000000  0.2602225100000000   0.6016400500000000  0.2686786500000000  0.2397774900000000   0.1158879800000000  0.6076902300000000  0.2674429600000000   0.8841120200000000  0.1076902300000000  0.2325570400000000   0.8841120200000000  0.3923097700000000  0.7325570400000000   0.1158879800000000  0.8923097700000000  0.7674429600000000   0.5858046100000001  0.9954707900000000  0.2586492800000000   0.4141953900000000  0.4954707900000000  0.2413507200000000   0.4141953900000000  0.0045292100000000  0.7413507200000000   0.5858046100000001  0.5045292100000001  0.7586492800000000   0.6458662900000001  0.3923406800000000  0.5311345800000000   0.3541337100000000  0.8923406800000000  0.9688654200000000   0.3541337100000000  0.6076593200000000  0.4688654200000000   0.8020210500000000  0.4976365500000000  0.2641882200000000   0.8992469500000000  0.8629483000000000  0.8054432700000000   0.1007530500000000  0.3629483000000000  0.6945567300000000   0.1007530500000000  0.1370517000000000  0.1945567300000000   0.8992469500000000  0.6370517000000000  0.3054432700000000   0.3324878900000000  0.8752615300000000  0.8156047200000001   0.6675121100000000  0.3752615300000000  0.6843952799999999   0.6675121100000000  0.1247384700000000  0.1843952800000000   0.3324878900000000  0.6247384700000000  0.3156047200000000   0.1370509800000000  0.0799386900000000  0.6102434900000000   0.8629490200000001  0.5799386900000000  0.8897565100000000   0.8629490200000001  0.9200613100000000  0.3897565100000000   0.1370509800000000  0.4200613100000000  0.1102434900000000   0.6184110100000000  0.6657230700000000  0.5838570300000000   0.3815889900000000  0.1657230700000000  0.9161429700000000   0.3815889900000000  0.3342769300000000  0.4161429700000000   0.6184110100000000  0.8342769300000000  0.0838570300000000   0.1271693700000000  0.6963767300000000  0.5970149100000000   0.8728306299999999  0.1963767300000000  0.9029850900000000   0.8728306299999999  0.3036232700000000  0.4029850900000000   0.1271693700000000  0.8036232700000000  0.0970149100000000   0.6198142900000000  0.4403923200000000  0.1175839200000000   0.3801857100000000  0.9403923199999999  0.3824160800000000   0.3801857100000000  0.5596076800000001  0.8824160800000000   0.6198142900000000  0.0596076800000000  0.6175839200000000vasp-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     3     2     2 0.000 0.000 0.000