# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3b665092-d2c0-46e7-9c9b-5bf7fa58af2e/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 K2Ge3(BO5)2 / C2 (5) / materials id 560019](https://mdr.nims.go.jp/datasets/634a4623-2067-4390-9cd1-9b80e34c70e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  80</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 K Ge B O   1.0    15.9592794599999994    0.0000000000000000    0.0074163700000000     0.0000000000000000    6.1779921800000004    0.0000000000000000    -7.8843616499999998    0.0000000000000000    8.9586079499999993 K Ge B O   8  12   8  40Direct   0.2611951400000000  0.0529384800000000  0.1139389300000000   0.3512618400000000  0.3053177400000000  0.6136229100000000   0.7388048600000000  0.0529384800000000  0.8860610700000000   0.6487381600000000  0.3053177400000000  0.3863770900000000   0.7611951400000000  0.5529384800000000  0.1139389300000000   0.8512618400000000  0.8053177400000000  0.6136229100000000   0.2388048600000000  0.5529384800000000  0.8860610700000000   0.1487381600000000  0.8053177400000000  0.3863770900000000   0.0000000000000000  0.8967783700000000  0.0000000000000000   0.4590878100000000  0.8213141200000000  0.8251550400000001   0.3763959200000000  0.5691479600000000  0.3167528900000000   0.5000000000000000  0.1416195900000000  0.5000000000000000   0.6236040800000000  0.5691479600000000  0.6832471099999999   0.5409121900000000  0.8213141200000000  0.1748449600000000   0.5000000000000000  0.3967783700000000  0.0000000000000000   0.9590878100000000  0.3213141200000000  0.8251550400000001   0.8763959200000000  0.0691479600000000  0.3167528900000000   0.0000000000000000  0.6416195900000000  0.5000000000000000   0.1236040800000000  0.0691479600000000  0.6832471099999999   0.0409121900000000  0.3213141200000000  0.1748449600000000   0.4216514100000000  0.7989224500000001  0.5588594000000000   0.8588226900000000  0.5456726400000000  0.9220577700000000   0.5783485900000001  0.7989224500000001  0.4411406000000000   0.1411773100000000  0.5456726400000000  0.0779422300000000   0.9216514099999999  0.2989224500000000  0.5588594000000000   0.3588226900000000  0.0456726400000000  0.9220577700000000   0.0783485900000000  0.2989224500000000  0.4411406000000000   0.6411773100000000  0.0456726400000000  0.0779422300000000   0.5663139600000000  0.3086111000000000  0.6593432900000000   0.4559391800000000  0.7729554900000000  0.3228358000000000   0.8646615400000000  0.3544438900000000  0.8535487500000000   0.1228810300000000  0.7498338099999999  0.1251892000000000   0.5440608200000000  0.7729554900000000  0.6771642000000000   0.6263933699999999  0.8155806600000000  0.3698801800000000   0.1353384600000000  0.3544438900000000  0.1464512500000000   0.4336860400000000  0.3086111000000000  0.3406567100000000   0.4866742100000000  0.5532458300000000  0.1126492500000000   0.3665646400000000  0.6118451400000000  0.4537542900000000   0.8771189699999999  0.7498338099999999  0.8748108000000000   0.3936901600000000  0.0028485900000000  0.4749773100000000   0.7459565699999999  0.5606186100000000  0.8717201500000000   0.4378947400000000  0.0240844200000000  0.0876014000000000   0.5621052600000001  0.0240844200000000  0.9123985999999999   0.6063098400000000  0.0028485900000000  0.5250226900000000   0.6334353600000000  0.6118451400000000  0.5462457100000000   0.2540434300000000  0.5606186100000000  0.1282798500000000   0.3736066300000000  0.8155806600000000  0.6301198200000000   0.5133257900000000  0.5532458300000000  0.8873507500000000   0.0663139600000000  0.8086111000000000  0.6593432900000000   0.9559391800000000  0.2729554900000000  0.3228358000000000   0.3646615400000000  0.8544438900000000  0.8535487500000000   0.6228810300000001  0.2498338100000000  0.1251892000000000   0.0440608200000000  0.2729554900000000  0.6771642000000000   0.1263933700000000  0.3155806600000000  0.3698801800000000   0.6353384600000000  0.8544438900000000  0.1464512500000000   0.9336860400000000  0.8086111000000000  0.3406567100000000   0.9866742100000000  0.0532458300000000  0.1126492500000000   0.8665646400000000  0.1118451400000000  0.4537542900000000   0.3771189700000000  0.2498338100000000  0.8748108000000000   0.8936901600000000  0.5028485899999999  0.4749773100000000   0.2459565700000000  0.0606186100000000  0.8717201500000000   0.9378947399999999  0.5240844200000000  0.0876014000000000   0.0621052600000000  0.5240844200000000  0.9123985999999999   0.1063098400000000  0.5028485899999999  0.5250226900000000   0.1334353600000000  0.1118451400000000  0.5462457100000000   0.7540434300000000  0.0606186100000000  0.1282798500000000   0.8736066300000001  0.3155806600000000  0.6301198200000000   0.0133257900000000  0.0532458300000000  0.8873507500000000vasp-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