# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2a37fed-97e1-4242-b7ee-ac90b42bcc1a/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 CaP2H2O7 / C2/c (15) / materials id 643898](https://mdr.nims.go.jp/datasets/41b4152c-39fc-4c78-a823-ebd7c2087fc3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 = 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 P H O   1.0     7.3771220900000003    0.0000000000000000   -0.0134606500000000     0.0000000000000000    7.9620251900000003    0.0000000000000000    -1.8305206900000000    0.0000000000000000    9.6520636399999997 Ca P H O   4   8   8  28Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3341183900000000  0.1128543000000000  0.8071490700000000   0.6658816100000000  0.1128543000000000  0.6928509300000000   0.6658816100000000  0.8871457000000000  0.1928509300000000   0.3341183900000000  0.8871457000000000  0.3071490700000000   0.8341183900000000  0.6128543000000000  0.8071490700000000   0.1658816100000000  0.6128543000000000  0.6928509300000000   0.1658816100000000  0.3871457000000000  0.1928509300000000   0.8341183900000000  0.3871457000000000  0.3071490700000000   0.7170236000000000  0.8009353000000000  0.6496096800000000   0.2829764000000000  0.8009353000000000  0.8503903200000000   0.2829764000000000  0.1990647000000000  0.3503903200000000   0.7170236000000000  0.1990647000000000  0.1496096800000000   0.2170236000000000  0.3009353000000000  0.6496096800000000   0.7829764000000000  0.3009353000000000  0.8503903200000000   0.7829764000000000  0.6990647000000000  0.3503903200000000   0.2170236000000000  0.6990647000000000  0.1496096800000000   0.2420767200000000  0.9727274299999999  0.8742727700000000   0.7579232800000000  0.9727274299999999  0.6257272300000001   0.7579232800000000  0.0272725700000000  0.1257272300000000   0.2420767200000000  0.0272725700000000  0.3742727700000000   0.1955974300000000  0.1720204000000000  0.6723262900000000   0.8044025700000000  0.1720204000000000  0.8276737100000000   0.8044025700000000  0.8279796000000000  0.3276737100000000   0.1955974300000000  0.8279796000000000  0.1723262900000000   0.4054327700000000  0.2593039600000000  0.8958496000000000   0.5945672300000000  0.2593039600000000  0.6041504000000000   0.5945672300000000  0.7406960400000000  0.1041504000000000   0.4054327700000000  0.7406960400000000  0.3958496000000000   0.5000000000000000  0.0200836200000000  0.7500000000000000   0.5000000000000000  0.9799163800000000  0.2500000000000000   0.7420767200000000  0.4727274300000000  0.8742727700000000   0.2579232800000000  0.4727274300000000  0.6257272300000001   0.2579232800000000  0.5272725700000001  0.1257272300000000   0.7420767200000000  0.5272725700000001  0.3742727700000000   0.6955974300000001  0.6720204000000001  0.6723262900000000   0.3044025700000000  0.6720204000000001  0.8276737100000000   0.3044025700000000  0.3279796000000000  0.3276737100000000   0.6955974300000001  0.3279796000000000  0.1723262900000000   0.9054327700000000  0.7593039600000000  0.8958496000000000   0.0945672300000000  0.7593039600000000  0.6041504000000000   0.0945672300000000  0.2406960400000000  0.1041504000000000   0.9054327700000000  0.2406960400000000  0.3958496000000000   0.0000000000000000  0.5200836200000001  0.7500000000000000   0.0000000000000000  0.4799163800000000  0.2500000000000000vasp-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     3     2     2 0.000 0.000 0.000