# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d57df84d-ae59-4c76-a214-ba0db577f4dd/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 / C2/m (12) / materials id 754621](https://mdr.nims.go.jp/datasets/cd62411f-d595-4f59-890e-bceb966ff7d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Sm Ge O   1.0     7.1441092900000003    0.0000000000000000    0.0178321000000000     0.0000000000000000    9.2913645000000002    0.0000000000000000    -1.0209896999999999    0.0000000000000000    4.8684351499999998 Sm Ge O   4   4  14Direct   0.5000000000000000  0.1963987100000000  0.5000000000000000   0.5000000000000000  0.8036012900000000  0.5000000000000000   0.0000000000000000  0.6963987100000000  0.5000000000000000   0.0000000000000000  0.3036012900000000  0.5000000000000000   0.2276151500000000  0.0000000000000000  0.9129650800000000   0.7723848500000000  0.0000000000000000  0.0870349200000000   0.7276151500000000  0.5000000000000000  0.9129650800000000   0.2723848500000000  0.5000000000000000  0.0870349200000000   0.2412157900000000  0.8441559000000000  0.7173553699999999   0.2412157900000000  0.1558441000000000  0.7173553699999999   0.3947608400000000  0.0000000000000000  0.2234688300000000   0.6052391600000000  0.0000000000000000  0.7765311699999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.7587842100000000  0.1558441000000000  0.2826446300000000   0.7587842100000000  0.8441559000000000  0.2826446300000000   0.7412157900000000  0.3441559000000000  0.7173553699999999   0.7412157900000000  0.6558440999999999  0.7173553699999999   0.8947608400000000  0.5000000000000000  0.2234688300000000   0.1052391600000000  0.5000000000000000  0.7765311699999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2587842100000000  0.6558440999999999  0.2826446300000000   0.2587842100000000  0.3441559000000000  0.2826446300000000vasp-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     4 0.000 0.000 0.000