# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ae09e87-119e-4544-b159-8f5ed47f4477/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 Cs2MgH8(CO5)2 / Pbca (61) / materials id 733936](https://mdr.nims.go.jp/datasets/bea0533b-276d-403d-b2c8-ed8ff89a40a2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  32</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>C </c><c>     12.01100000</c><c>      4.00000000</c><c>  PAW_PBE C 08Apr2002                   </c></rc>    <rc><c>  40</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 = 525.107700     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 Cs Mg H C O   1.0     6.5455171099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4220129000000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9666001499999997 Cs Mg H C O   8   4  32   8  40Direct   0.6341973599999999  0.2679517800000000  0.8743876800000000   0.1341973600000000  0.2320482200000000  0.1256123200000000   0.3658026400000000  0.7679517800000000  0.6256123200000000   0.8658026400000001  0.7320482200000000  0.3743876800000000   0.3658026400000000  0.7320482200000000  0.1256123200000000   0.8658026400000001  0.7679517800000000  0.8743876800000000   0.6341973599999999  0.2320482200000000  0.3743876800000000   0.1341973600000000  0.2679517800000000  0.6256123200000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7169846000000000  0.5693575600000000  0.1076253300000000   0.2169846000000000  0.9306424400000000  0.8923746700000000   0.2830154000000000  0.0693575600000000  0.3923746700000000   0.7830154000000000  0.4306424400000000  0.6076253300000001   0.2830154000000000  0.4306424400000000  0.8923746700000000   0.7830154000000000  0.0693575600000000  0.1076253300000000   0.7169846000000000  0.9306424400000000  0.6076253300000001   0.2169846000000000  0.5693575600000000  0.3923746700000000   0.8508737300000000  0.6855778200000000  0.1021601000000000   0.3508737300000000  0.8144221800000000  0.8978399000000000   0.1491262700000000  0.1855778200000000  0.3978399000000000   0.6491262700000000  0.3144221800000000  0.6021601000000000   0.1491262700000000  0.3144221800000000  0.8978399000000000   0.6491262700000000  0.1855778200000000  0.1021601000000000   0.8508737300000000  0.8144221800000000  0.6021601000000000   0.3508737300000000  0.6855778200000000  0.3978399000000000   0.6227115100000000  0.4858249200000000  0.2878671500000000   0.1227115100000000  0.0141750800000000  0.7121328499999999   0.3772884900000000  0.9858249200000000  0.2121328500000000   0.8772884900000000  0.5141750800000000  0.7878671500000000   0.3772884900000000  0.5141750800000000  0.7121328499999999   0.8772884900000000  0.9858249200000000  0.2878671500000000   0.6227115100000000  0.0141750800000000  0.7878671500000000   0.1227115100000000  0.4858249200000000  0.2121328500000000   0.8282329500000000  0.4810064800000000  0.3547673000000000   0.3282329500000000  0.0189935200000000  0.6452327000000000   0.1717670500000000  0.9810064800000000  0.1452327000000000   0.6717670499999999  0.5189935200000000  0.8547673000000000   0.1717670500000000  0.5189935200000000  0.6452327000000000   0.6717670499999999  0.9810064800000000  0.3547673000000000   0.8282329500000000  0.0189935200000000  0.8547673000000000   0.3282329500000000  0.4810064800000000  0.1452327000000000   0.6537822200000001  0.1143744300000000  0.6225987100000000   0.1537822200000000  0.3856255700000000  0.3774012900000000   0.3462177800000000  0.6143744300000000  0.8774012900000000   0.8462177800000000  0.8856255700000000  0.1225987100000000   0.3462177800000000  0.8856255700000000  0.3774012900000000   0.8462177800000000  0.6143744300000000  0.6225987100000000   0.6537822200000001  0.3856255700000000  0.1225987100000000   0.1537822200000000  0.1143744300000000  0.8774012900000000   0.6968605299999999  0.8874048000000000  0.0581716300000000   0.1968605300000000  0.6125952000000000  0.9418283700000000   0.3031394700000000  0.3874048000000000  0.4418283700000000   0.8031394700000000  0.1125952000000000  0.5581716299999999   0.3031394700000000  0.1125952000000000  0.9418283700000000   0.8031394700000000  0.3874048000000000  0.0581716300000000   0.6968605299999999  0.6125952000000000  0.5581716299999999   0.1968605300000000  0.8874048000000000  0.4418283700000000   0.5743791100000000  0.2038085100000000  0.6522981999999999   0.0743791100000000  0.2961914900000000  0.3477018000000000   0.4256208900000000  0.7038085100000000  0.8477018000000001   0.9256208900000000  0.7961914900000000  0.1522982000000000   0.4256208900000000  0.7961914900000000  0.3477018000000000   0.9256208900000000  0.7038085100000000  0.6522981999999999   0.5743791100000000  0.2961914900000000  0.1522982000000000   0.0743791100000000  0.2038085100000000  0.8477018000000001   0.4200563800000000  0.5229971700000000  0.8410153600000000   0.9200563800000000  0.9770028300000000  0.1589846400000000   0.5799436200000000  0.0229971700000000  0.6589846400000000   0.0799436200000000  0.4770028300000000  0.3410153600000000   0.5799436200000000  0.4770028300000000  0.1589846400000000   0.0799436200000000  0.0229971700000000  0.8410153600000000   0.4200563800000000  0.9770028300000000  0.3410153600000000   0.9200563800000000  0.5229971700000000  0.6589846400000000   0.6886618099999999  0.1166335900000000  0.0643151400000000   0.1886618100000000  0.3833664100000000  0.9356848600000000   0.3113381900000000  0.6166335900000000  0.4356848600000000   0.8113381900000000  0.8833664100000000  0.5643151399999999   0.3113381900000000  0.8833664100000000  0.9356848600000000   0.8113381900000000  0.6166335900000000  0.0643151400000000   0.6886618099999999  0.3833664100000000  0.5643151399999999   0.1886618100000000  0.1166335900000000  0.4356848600000000   0.6755104800000000  0.0085887200000000  0.8604218500000000   0.1755104800000000  0.4914112800000000  0.1395781500000000   0.3244895200000000  0.5085887200000000  0.6395781500000000   0.8244895200000000  0.9914112800000000  0.3604218500000000   0.3244895200000000  0.9914112800000000  0.1395781500000000   0.8244895200000000  0.5085887200000000  0.8604218500000000   0.6755104800000000  0.4914112800000000  0.3604218500000000   0.1755104800000000  0.0085887200000000  0.6395781500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     2 0.000 0.000 0.000