# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3bb82daf-6394-41b3-a6f0-b977cbc89a90/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 Ca7GeN6 / Pbcn (60) / materials id 570555](https://mdr.nims.go.jp/datasets/2e7a96c5-e3d5-46a1-be41-e9e4ae77eb11)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 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 Ge N   1.0    10.7427950800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.1249825900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0180056400000002 Ca Ge N  28   4  24Direct   0.7958925900000000  0.1061876000000000  0.3834780300000000   0.2702056900000000  0.3547882200000000  0.3731832900000000   0.9621108300000000  0.2684135500000000  0.9781172000000000   0.0000000000000000  0.4393017600000000  0.2500000000000000   0.0378891700000000  0.2684135500000000  0.5218828000000000   0.5000000000000000  0.0606982400000000  0.7500000000000000   0.2041074100000000  0.1061876000000000  0.1165219700000000   0.7702056900000001  0.1452117800000000  0.6268167099999999   0.7297943099999999  0.3547882200000000  0.1268167100000000   0.0378891700000000  0.7315864500000000  0.0218828000000000   0.7041074100000000  0.6061875999999999  0.3834780300000000   0.2702056900000000  0.6452117800000000  0.8731832900000001   0.4621108300000000  0.2315864500000000  0.0218828000000000   0.2041074100000000  0.8938124000000001  0.6165219700000000   0.7041074100000000  0.3938124000000000  0.8834780300000000   0.2958925900000000  0.6061875999999999  0.1165219700000000   0.5378891700000000  0.7684135500000000  0.9781172000000000   0.2297943100000000  0.8547882200000000  0.3731832900000000   0.7958925900000000  0.8938124000000001  0.8834780300000000   0.5378891700000000  0.2315864500000000  0.4781172000000000   0.5000000000000000  0.9393017600000000  0.2500000000000000   0.4621108300000000  0.7684135500000000  0.5218828000000000   0.2958925900000000  0.3938124000000000  0.6165219700000000   0.9621108300000000  0.7315864500000000  0.4781172000000000   0.7297943099999999  0.6452117800000000  0.6268167099999999   0.0000000000000000  0.5606982400000000  0.7500000000000000   0.2297943100000000  0.1452117800000000  0.8731832900000001   0.7702056900000001  0.8547882200000000  0.1268167100000000   0.0000000000000000  0.0687219600000000  0.7500000000000000   0.5000000000000000  0.5687219600000000  0.7500000000000000   0.0000000000000000  0.9312780400000000  0.2500000000000000   0.5000000000000000  0.4312780400000000  0.2500000000000000   0.9507912200000000  0.1101881900000000  0.1399308900000000   0.8666036800000000  0.7506388700000000  0.2935914300000000   0.6333963200000000  0.7493611300000000  0.7935914300000000   0.8335412500000000  0.5940849500000001  0.0059236400000000   0.8666036800000000  0.2493611300000000  0.7935914300000000   0.1333963200000000  0.7506388700000000  0.2064085700000000   0.1664587500000000  0.5940849500000001  0.4940763600000000   0.6664587500000000  0.0940849500000000  0.0059236400000000   0.3666036800000000  0.7493611300000000  0.7064085700000000   0.1333963200000000  0.2493611300000000  0.7064085700000000   0.0492087800000000  0.1101881900000000  0.3600691100000000   0.6664587500000000  0.9059150499999999  0.5059236400000000   0.0492087800000000  0.8898118100000000  0.8600691100000000   0.8335412500000000  0.4059150500000000  0.5059236400000000   0.9507912200000000  0.8898118100000000  0.6399308900000000   0.4507912200000000  0.3898118100000000  0.8600691100000000   0.3335412500000000  0.9059150499999999  0.9940763600000000   0.6333963200000000  0.2506388700000000  0.2935914300000000   0.1664587500000000  0.4059150500000000  0.9940763600000000   0.3666036800000000  0.2506388700000000  0.2064085700000000   0.3335412500000000  0.0940849500000000  0.4940763600000000   0.5492087800000001  0.6101881900000000  0.1399308900000000   0.5492087800000001  0.3898118100000000  0.6399308900000000   0.4507912200000000  0.6101881900000000  0.3600691100000000vasp-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     2     3     2 0.000 0.000 0.000