# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1b2e7cc-f79d-464c-b4a5-fd5451632098/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 Ca3Si2O7 / Ima2 (46) / materials id 585516](https://mdr.nims.go.jp/datasets/d3add7b9-6bf8-4b21-b532-32238b5e1ad2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  16</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  56</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 Ca Si O   1.0    21.8841118799999990    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0744661400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.3965043700000006 Ca Si O  24  16  56Direct   0.1044644600000000  0.5040147400000000  0.2183765100000000   0.3955355400000000  0.9959852600000000  0.7183765100000000   0.0000000000000000  0.0000000000000000  0.9879964800000000   0.3317774400000000  0.9965186800000000  0.0112830400000000   0.1682225600000000  0.9965186800000000  0.0112830400000000   0.3317774400000000  0.5034813200000000  0.5112830400000000   0.0000000000000000  0.5000000000000000  0.4879964800000000   0.1682225600000000  0.5034813200000000  0.5112830400000000   0.2500000000000000  0.4990758200000000  0.7860033100000000   0.2500000000000000  0.0009241800000000  0.2860033100000000   0.3955355400000000  0.5040147400000000  0.2183765100000000   0.1044644600000000  0.9959852600000000  0.7183765100000000   0.6044644600000000  0.0040147400000000  0.7183765100000000   0.8955355400000000  0.4959852600000000  0.2183765100000000   0.5000000000000000  0.5000000000000000  0.4879964800000000   0.8317774400000000  0.4965186800000000  0.5112830400000000   0.6682225600000000  0.4965186800000000  0.5112830400000000   0.8317774400000000  0.0034813200000000  0.0112830400000000   0.5000000000000000  0.0000000000000000  0.9879964800000000   0.6682225600000000  0.0034813200000000  0.0112830400000000   0.7500000000000000  0.9990758199999999  0.2860033100000000   0.7500000000000000  0.5009241800000002  0.7860033100000000   0.8955355400000000  0.0040147400000000  0.7183765100000000   0.6044644600000000  0.4959852600000000  0.2183765100000000   0.2500000000000000  0.9276931700000000  0.5968290500000000   0.1007422000000000  0.0589522800000000  0.4089948100000000   0.1007422000000000  0.4410477200000000  0.9089948100000000   0.3992578000000000  0.4410477200000000  0.9089948100000000   0.3992578000000000  0.0589522800000000  0.4089948100000000   0.5000000000000000  0.0000000000000000  0.2403648600000000   0.5000000000000000  0.5000000000000000  0.7403648600000000   0.2500000000000000  0.5723068300000000  0.0968290500000000   0.7500000000000000  0.4276931700000000  0.0968290500000000   0.6007422000000000  0.5589522800000000  0.9089948100000000   0.6007422000000000  0.9410477200000000  0.4089948100000000   0.8992578000000000  0.9410477200000000  0.4089948100000000   0.8992578000000000  0.5589522800000000  0.9089948100000000   0.0000000000000000  0.5000000000000000  0.7403648600000000   0.0000000000000000  0.0000000000000000  0.2403648600000000   0.7500000000000000  0.0723068300000000  0.5968290500000000   0.0920144200000000  0.3054233300000000  0.0374726300000000   0.4038829700000000  0.7598459100000000  0.9035066500000000   0.4038829700000000  0.7401540900000000  0.4035066500000000   0.2500000000000000  0.7907720700000000  0.4644743600000000   0.4079855800000000  0.3054233300000000  0.0374726300000000   0.0408682400000000  0.3085610100000000  0.8314013600000000   0.4574183600000000  0.6791622300000000  0.6583164600000000   0.1907269000000000  0.7051325600000000  0.1642855100000000   0.3092731000000000  0.7948674400000000  0.6642855100000000   0.3092731000000000  0.7051325600000000  0.1642855100000000   0.4591317600000000  0.1914389900000000  0.3314013600000000   0.2500000000000000  0.2502963900000000  0.5976229800000000   0.0425816400000000  0.8208377700000000  0.1583164600000000   0.1907269000000000  0.7948674400000000  0.6642855100000000   0.4591317600000000  0.3085610100000000  0.8314013600000000   0.3402729400000000  0.2993244100000000  0.8463583000000000   0.0920144200000000  0.1945766700000000  0.5374726300000000   0.4079855800000000  0.1945766700000000  0.5374726300000000   0.3402729400000000  0.2006755900000000  0.3463583000000000   0.1597270600000000  0.2006755900000000  0.3463583000000000   0.4574183600000000  0.8208377700000000  0.1583164600000000   0.2500000000000000  0.2497036100000000  0.0976229800000000   0.2500000000000000  0.7092279300000000  0.9644743600000000   0.1597270600000000  0.2993244100000000  0.8463583000000000   0.0961170300000000  0.7401540900000000  0.4035066500000000   0.0408682400000000  0.1914389900000000  0.3314013600000000   0.0961170300000000  0.7598459100000000  0.9035066500000000   0.0425816400000000  0.6791622300000000  0.6583164600000000   0.5920144199999999  0.8054233300000000  0.5374726300000000   0.9038829700000000  0.2598459100000000  0.4035066500000000   0.9038829700000000  0.2401540900000000  0.9035066500000000   0.7500000000000000  0.2907720700000000  0.9644743600000000   0.9079855800000000  0.8054233300000000  0.5374726300000000   0.5408682400000000  0.8085610100000000  0.3314013600000000   0.9574183600000000  0.1791622300000000  0.1583164600000000   0.6907269000000000  0.2051325600000000  0.6642855100000000   0.8092731000000000  0.2948674400000000  0.1642855100000000   0.8092731000000000  0.2051325600000000  0.6642855100000000   0.9591317600000000  0.6914389900000000  0.8314013600000000   0.7500000000000000  0.7502963900000000  0.0976229800000000   0.5425816400000000  0.3208377700000000  0.6583164600000000   0.6907269000000000  0.2948674400000000  0.1642855100000000   0.9591317600000000  0.8085610100000000  0.3314013600000000   0.8402729400000000  0.7993244100000000  0.3463583000000000   0.5920144199999999  0.6945766700000000  0.0374726300000000   0.9079855800000000  0.6945766700000000  0.0374726300000000   0.8402729400000000  0.7006755900000000  0.8463583000000000   0.6597270600000000  0.7006755900000000  0.8463583000000000   0.9574183600000000  0.3208377700000000  0.6583164600000000   0.7500000000000000  0.7497036100000001  0.5976229800000000   0.7500000000000000  0.2092279300000000  0.4644743600000000   0.6597270600000000  0.7993244100000000  0.3463583000000000   0.5961170300000000  0.2401540900000000  0.9035066500000000   0.5408682400000000  0.6914389900000000  0.8314013600000000   0.5961170300000000  0.2598459100000000  0.4035066500000000   0.5425816400000000  0.1791622300000000  0.1583164600000000vasp-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     1     4     2 0.000 0.000 0.000