# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bdb733f-a6a7-4e36-9742-cab58f1deb4d/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 CaGeO3 / C2/c (15) / materials id 776074](https://mdr.nims.go.jp/datasets/6b6cac56-51d6-4ce7-9220-de54bc66bb44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     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>  24</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  72</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 Ge O   1.0    11.8951930299999997    0.0000000000000000   -0.0114554600000000     0.0000000000000000    6.8865456900000002    0.0000000000000000    -3.8626916599999999    0.0000000000000000   10.2424012300000005 Ca Ge O  12  12  36Direct   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.4143667800000000  0.2549210800000000  0.5006215700000001   0.5856332200000001  0.2549210800000000  0.9993784300000000   0.4143667800000000  0.7450789200000000  0.0006215700000000   0.5856332200000001  0.7450789200000000  0.4993784300000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.9143667800000000  0.7549210800000000  0.5006215700000001   0.0856332200000000  0.7549210800000000  0.9993784300000000   0.9143667800000000  0.2450789200000000  0.0006215700000000   0.0856332200000000  0.2450789200000000  0.4993784300000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.3645515400000000  0.0538972700000000  0.7545534600000000   0.5000000000000000  0.6439272200000000  0.7500000000000000   0.3645515400000000  0.9461027300000000  0.2545534600000000   0.6354484600000000  0.0538972700000000  0.7454465400000000   0.5000000000000000  0.3560727800000000  0.2500000000000000   0.6354484600000000  0.9461027300000000  0.2454465400000000   0.8645515400000000  0.5538972700000000  0.7545534600000000   0.0000000000000000  0.1439272200000000  0.7500000000000000   0.8645515400000000  0.4461027300000000  0.2545534600000000   0.1354484600000000  0.5538972700000000  0.7454465400000000   0.0000000000000000  0.8560727800000000  0.2500000000000000   0.1354484600000000  0.4461027300000000  0.2454465400000000   0.2667164900000000  0.1006589700000000  0.5994402999999999   0.3754629400000000  0.0957075600000000  0.9139357500000000   0.3751780200000000  0.7925962500000000  0.7515434000000000   0.2667164900000000  0.8993410300000000  0.0994403000000000   0.3754629400000000  0.9042924400000000  0.4139357500000000   0.4462068300000000  0.5542630500000000  0.5939085500000000   0.5000000000000000  0.1672261400000000  0.7500000000000000   0.5537931700000001  0.5542630500000000  0.9060914500000000   0.3751780200000000  0.2074037500000000  0.2515434000000000   0.6248219800000000  0.7925962500000000  0.7484566000000000   0.4462068300000000  0.4457369500000000  0.0939085500000000   0.5000000000000000  0.8327738600000000  0.2500000000000000   0.5537931700000001  0.4457369500000000  0.4060914500000000   0.6245370600000000  0.0957075600000000  0.5860642500000000   0.7332835100000000  0.1006589700000000  0.9005597000000000   0.6248219800000000  0.2074037500000000  0.2484566000000000   0.6245370600000000  0.9042924400000000  0.0860642500000000   0.7332835100000000  0.8993410300000000  0.4005597000000000   0.7667164900000000  0.6006589700000000  0.5994402999999999   0.8754629400000000  0.5957075600000000  0.9139357500000000   0.8751780200000000  0.2925962500000000  0.7515434000000000   0.7667164900000000  0.3993410300000000  0.0994403000000000   0.8754629400000000  0.4042924400000000  0.4139357500000000   0.9462068300000001  0.0542630500000000  0.5939085500000000   0.0000000000000000  0.6672261400000000  0.7500000000000000   0.0537931700000000  0.0542630500000000  0.9060914500000000   0.8751780200000000  0.7074037500000000  0.2515434000000000   0.1248219800000000  0.2925962500000000  0.7484566000000000   0.9462068300000001  0.9457369500000000  0.0939085500000000   0.0000000000000000  0.3327738600000000  0.2500000000000000   0.0537931700000000  0.9457369500000000  0.4060914500000000   0.1245370600000000  0.5957075600000000  0.5860642500000000   0.2332835100000000  0.6006589700000000  0.9005597000000000   0.1248219800000000  0.7074037500000000  0.2484566000000000   0.1245370600000000  0.4042924400000000  0.0860642500000000   0.2332835100000000  0.3993410300000000  0.4005597000000000vasp-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