# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1b598714-ab24-4f47-b707-9953c586cafa/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 Ca3ZrSi2O9 / P2_1/c (14) / materials id 15004](https://mdr.nims.go.jp/datasets/3eb40e97-fbaf-4fc6-b07d-4b362798e34f)

## 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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Zr   1.0     7.3506574499999999    0.0000000000000000    0.0006318200000000     0.0000000000000000   10.1751055400000006    0.0000000000000000    -0.1937323200000000    0.0000000000000000   10.3776960799999998 O Si Ca Zr  36   8  12   4Direct   0.1558786400000000  0.6084134500000000  0.9848845899999999   0.8441213599999999  0.1084134500000000  0.5151154100000002   0.8441213599999999  0.3915865500000000  0.0151154100000000   0.1558786400000000  0.8915865500000000  0.4848845900000000   0.5962635600000000  0.8898013600000000  0.5116835800000000   0.4037364400000000  0.3898013600000000  0.9883164200000000   0.4037364400000000  0.1101986400000000  0.4883164200000000   0.5962635600000000  0.6101986400000000  0.0116835800000000   0.8786699400000000  0.8321642700000000  0.9613142099999999   0.1213300600000000  0.3321642700000000  0.5386857900000002   0.1213300600000000  0.1678357300000000  0.0386857900000000   0.8786699400000000  0.6678357300000000  0.4613142100000000   0.8043447300000000  0.0014191600000000  0.7633627800000000   0.1956552700000000  0.5014191600000000  0.7366372200000000   0.6411974700000000  0.1219636100000000  0.0286190600000000   0.1956552700000000  0.9985808400000000  0.2366372200000000   0.8548095700000000  0.7662336000000000  0.2254732100000000   0.1451904300000000  0.2662336000000000  0.2745267900000000   0.1451904300000000  0.2337664000000000  0.7745267900000000   0.8548095700000000  0.7337663999999999  0.7254732100000000   0.6051297600000001  0.2358297000000000  0.7449979400000000   0.3948702400000000  0.7358297000000000  0.7550020600000000   0.3948702400000000  0.7641703000000000  0.2550020600000000   0.6051297600000001  0.2641703000000000  0.2449979400000000   0.1163392200000000  0.6054679000000001  0.2723915900000000   0.8836607800000000  0.1054679000000000  0.2276084100000000   0.8836607800000000  0.3945321000000000  0.7276084100000000   0.1163392200000000  0.8945320999999999  0.7723915900000000   0.5846541900000000  0.9937995100000000  0.2527219800000000   0.4153458100000000  0.4937995100000000  0.2472780200000000   0.4153458100000000  0.0062004900000000  0.7472780200000000   0.5846541900000000  0.5062004900000000  0.7527219800000000   0.6411974700000000  0.3780363900000000  0.5286190600000000   0.3588025300000000  0.8780363900000000  0.9713809400000000   0.3588025300000000  0.6219636100000000  0.4713809400000000   0.8043447300000000  0.4985808400000000  0.2633627800000000   0.9002457200000000  0.8651189300000000  0.8100550800000000   0.0997542800000000  0.3651189300000000  0.6899449200000001   0.0997542800000000  0.1348810700000000  0.1899449200000000   0.9002457200000000  0.6348810700000000  0.3100550800000000   0.3335226200000000  0.8765956000000000  0.8171500800000000   0.6664773800000000  0.3765956000000000  0.6828499200000000   0.6664773800000000  0.1234044000000000  0.1828499200000000   0.3335226200000000  0.6234044000000001  0.3171500800000000   0.1356785800000000  0.0783694900000000  0.6123600400000000   0.8643214200000000  0.5783694900000000  0.8876399600000000   0.8643214200000000  0.9216305100000000  0.3876399600000000   0.1356785800000000  0.4216305100000000  0.1123600400000000   0.6179416099999999  0.6743131900000000  0.5897657100000000   0.3820583900000000  0.1743131900000000  0.9102342900000000   0.3820583900000000  0.3256868100000000  0.4102342900000000   0.6179416099999999  0.8256868100000000  0.0897657100000000   0.1263914000000000  0.6970339500000000  0.6005950799999999   0.8736086000000001  0.1970339500000000  0.8994049200000001   0.8736086000000001  0.3029660500000000  0.3994049200000000   0.1263914000000000  0.8029660500000000  0.1005950800000000   0.6225743400000000  0.4342523600000000  0.1145416600000000   0.3774256600000000  0.9342523600000000  0.3854583400000000   0.3774256600000000  0.5657476400000000  0.8854583400000000   0.6225743400000000  0.0657476400000000  0.6145416600000000vasp-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