# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/664f8919-cd0d-4d30-84d4-33f7c3428e88/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 K5LiGe2O7 / P2_1/c (14) / materials id 557473](https://mdr.nims.go.jp/datasets/d7e889a9-028d-415a-8f46-cf8c83395b99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 = 648.744200     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 Li Ge O   1.0     6.2674967600000002    0.0000000000000000   -0.0035476000000000     0.0000000000000000   15.9008662699999999    0.0000000000000000    -3.5710623300000002    0.0000000000000000   10.0002311099999996 K Li Ge O  20   4   8  28Direct   0.2478592200000000  0.4321575700000000  0.4173216900000000   0.7521407800000000  0.9321575700000000  0.0826783100000000   0.2609832500000000  0.0577069500000000  0.5785253600000000   0.2998359600000000  0.8354716400000000  0.0883347700000000   0.2609832500000000  0.4422930500000000  0.0785253600000000   0.2478592200000000  0.0678424300000000  0.9173216900000000   0.2998359600000000  0.6645283600000000  0.5883347700000000   0.7001640400000000  0.3354716400000000  0.4116652300000000   0.7390167500000000  0.9422930500000000  0.4214746400000000   0.7521407800000000  0.5678424300000000  0.5826783099999999   0.7838157200000000  0.3449395800000000  0.1094097300000000   0.7390167500000000  0.5577069500000000  0.9214746400000000   0.2161842800000000  0.6550604200000000  0.8905902700000000   0.7701539600000000  0.3699177000000000  0.7648596100000000   0.7701539600000000  0.1300823000000000  0.2648596100000000   0.2161842800000000  0.8449395800000000  0.3905902700000000   0.2298460400000000  0.6300823000000000  0.2351403900000000   0.7001640400000000  0.1645283600000000  0.9116652300000000   0.2298460400000000  0.8699177000000000  0.7351403900000000   0.7838157200000000  0.1550604200000000  0.6094097300000000   0.2961103700000000  0.2794214700000000  0.8952895300000000   0.7038896299999999  0.7794214699999999  0.6047104700000000   0.2961103700000000  0.2205785300000000  0.3952895300000000   0.7038896299999999  0.7205785300000001  0.1047104700000000   0.2659520200000000  0.0542157300000000  0.2549952300000000   0.7340479799999999  0.5542157300000000  0.2450047700000000   0.7691993600000000  0.7659093900000000  0.8881063900000000   0.7340479799999999  0.9457842700000000  0.7450047700000000   0.2659520200000000  0.4457842700000000  0.7549952300000000   0.2308006400000000  0.2340906100000000  0.1118936100000000   0.2308006400000000  0.2659093900000000  0.6118936100000000   0.7691993600000000  0.7340906100000000  0.3881063900000000   0.0647895600000000  0.9989035600000000  0.3049443900000000   0.4500972000000000  0.1128535500000000  0.3885776100000000   0.7339723899999999  0.7022975400000000  0.7484412200000000   0.9655183600000000  0.7193059500000001  0.0317978900000000   0.5234442100000001  0.7172612400000000  0.4297274000000000   0.4765557900000000  0.2827387600000000  0.5702726000000000   0.2660276100000000  0.2977024600000000  0.2515587800000000   0.2660276100000000  0.2022975400000000  0.7515587800000000   0.0647895600000000  0.5010964400000000  0.8049443900000000   0.9352104400000000  0.4989035600000000  0.1950556100000000   0.0344816400000000  0.2193059500000000  0.4682021100000000   0.4765557900000000  0.2172612400000000  0.0702726000000000   0.9000771700000000  0.6330950300000000  0.3695320500000000   0.5499028000000000  0.8871464500000000  0.6114223900000000   0.5499028000000000  0.6128535500000001  0.1114223900000000   0.4500972000000000  0.3871464500000000  0.8885776100000000   0.5234442100000001  0.7827387600000000  0.9297274000000000   0.4141569100000000  0.5076824000000000  0.6750975400000000   0.4141569100000000  0.9923176000000000  0.1750975400000000   0.9352104400000000  0.0010964400000000  0.6950556100000000   0.0999228300000000  0.3669049700000000  0.6304679500000000   0.9655183600000000  0.7806940500000000  0.5317978900000000   0.5858430900000000  0.0076824000000000  0.8249024600000000   0.7339723899999999  0.7977024600000000  0.2484412200000000   0.9000771700000000  0.8669049700000000  0.8695320500000000   0.0999228300000000  0.1330950300000000  0.1304679500000000   0.0344816400000000  0.2806940500000000  0.9682021100000000   0.5858430900000000  0.4923176000000000  0.3249024600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     1     2 0.000 0.000 0.000