# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eb40ed5a-febf-41d8-999b-ecb6e60a50a7/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 Sm2Ge2O7 / P4_12_12 (92) / materials id 772840](https://mdr.nims.go.jp/datasets/a60fd387-a6eb-4f92-a4e0-2d057e3e0d73)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  28</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 Sm Ge O   1.0     6.9142364900000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9142364900000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5935430200000003 Sm Ge O   8   8  28Direct   0.1232520700000000  0.6504437400000000  0.1350484800000000   0.1504437400000000  0.3767479300000000  0.8850484800000000   0.3495562600000000  0.8767479300000000  0.3649515200000000   0.3767479300000000  0.1504437400000000  0.1149515200000000   0.6232520699999999  0.8495562600000000  0.6149515200000000   0.6504437400000000  0.1232520700000000  0.8649515200000000   0.8495562600000000  0.6232520699999999  0.3850484800000000   0.8767479300000000  0.3495562600000000  0.6350484800000000   0.0982263800000000  0.8448785500000000  0.6211922700000000   0.1551214500000000  0.9017736199999999  0.8788077300000000   0.3448785500000000  0.4017736200000000  0.3711922700000000   0.4017736200000000  0.3448785500000000  0.6288077300000000   0.5982263800000001  0.6551214500000000  0.1288077300000000   0.6551214500000000  0.5982263800000001  0.8711922700000000   0.8448785500000000  0.0982263800000000  0.3788077300000000   0.9017736199999999  0.1551214500000000  0.1211922700000000   0.0266006900000000  0.9233901799999999  0.3742719600000000   0.0626429400000000  0.3379041200000000  0.0722176600000000   0.0766098200000000  0.9733993100000000  0.1257280400000000   0.1431735400000000  0.6898893600000000  0.9539666500000000   0.1620958800000000  0.5626429399999999  0.3222176600000000   0.1898893600000000  0.3568264600000000  0.7039666500000000   0.1977132800000000  0.8022867200000000  0.7500000000000000   0.3022867200000000  0.3022867200000000  0.5000000000000000   0.3101106400000000  0.8568264600000000  0.5460333500000000   0.3379041200000000  0.0626429400000000  0.9277823400000000   0.3568264600000000  0.1898893600000000  0.2960333500000000   0.4233901800000000  0.4733993100000000  0.1242719600000000   0.4373570600000000  0.8379041200000000  0.1777823400000000   0.4733993100000000  0.4233901800000000  0.8757280400000000   0.5266006900000000  0.5766098200000001  0.3757280400000000   0.5626429399999999  0.1620958800000000  0.6777823400000000   0.5766098200000001  0.5266006900000000  0.6242719600000000   0.6431735400000000  0.8101106400000000  0.7960333500000000   0.6620958800000001  0.9373570600000000  0.4277823400000000   0.6898893600000000  0.1431735400000000  0.0460333500000000   0.6977132800000000  0.6977132800000000  0.0000000000000000   0.8022867200000000  0.1977132800000000  0.2500000000000000   0.8101106400000000  0.6431735400000000  0.2039666500000000   0.8379041200000000  0.4373570600000000  0.8222176600000000   0.8568264600000000  0.3101106400000000  0.4539666500000000   0.9233901799999999  0.0266006900000000  0.6257280400000000   0.9373570600000000  0.6620958800000001  0.5722176600000000   0.9733993100000000  0.0766098200000000  0.8742719600000000vasp-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     3     2 0.000 0.000 0.000