# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7089fe0a-2841-4018-bf04-4ec86bc78e4c/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 Mg7P2(HO2)8 / P2_1/c (14) / materials id 699232](https://mdr.nims.go.jp/datasets/d89eae95-f0ba-469d-9c66-d9cf5b0956c1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </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>  64</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 Mg P H O   1.0     5.2303394499999998    0.0000000000000000   -0.0221187400000000     0.0000000000000000   11.6265711700000001    0.0000000000000000    -4.1695353700000002    0.0000000000000000    9.6000534399999999 Mg P H O  14   4  16  32Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5482545000000000  0.3231648100000000  0.7877295300000000   0.5482545000000000  0.1768351900000000  0.2877295300000000   0.4517455000000000  0.6768351900000000  0.2122704700000000   0.4517455000000000  0.8231648100000000  0.7122704700000000   0.7551816500000000  0.0700105200000000  0.0042124200000000   0.7551816500000000  0.4299894800000000  0.5042124200000000   0.2448183500000000  0.9299894800000000  0.9957875800000000   0.2448183500000000  0.5700105200000001  0.4957875800000000   0.2469836500000000  0.2909093800000000  0.5033142300000000   0.2469836500000000  0.2090906200000000  0.0033142300000000   0.7530163500000000  0.7090906200000000  0.4966857700000000   0.7530163500000000  0.7909093800000000  0.9966857700000000   0.8219052900000000  0.9203021700000000  0.2889285000000000   0.8219052900000000  0.5796978300000000  0.7889285000000000   0.1780947100000000  0.0796978300000000  0.7110715000000001   0.1780947100000000  0.4203021700000000  0.2110715000000000   0.2015406900000000  0.4770665400000000  0.7001191200000000   0.2015406900000000  0.0229334600000000  0.2001191200000000   0.7984593100000000  0.5229334600000000  0.2998808800000000   0.7984593100000000  0.9770665400000000  0.7998808800000000   0.8557299200000000  0.6312400100000000  0.1555832300000000   0.8557299200000000  0.8687599900000000  0.6555832300000000   0.1442700800000000  0.3687599900000000  0.8444167700000000   0.1442700800000000  0.1312400100000000  0.3444167700000000   0.8206815600000000  0.1558833300000000  0.8027710700000000   0.8206815600000000  0.3441166700000000  0.3027710700000000   0.1793184400000000  0.8441166700000000  0.1972289300000000   0.1793184400000000  0.6558833300000000  0.6972289300000001   0.7656612400000000  0.2450865200000000  0.6275269100000000   0.7656612400000000  0.2549134800000000  0.1275269100000000   0.2343387600000000  0.7549134800000000  0.3724730900000000   0.2343387600000000  0.7450865200000000  0.8724730900000000   0.8312544700000000  0.1984064500000000  0.8873803600000000   0.8312544700000000  0.3015935500000000  0.3873803600000000   0.1687455300000000  0.8015935500000000  0.1126196400000000   0.1687455300000000  0.6984064500000000  0.6126196400000000   0.6855718300000000  0.9306519100000000  0.1243072500000000   0.6855718300000000  0.5693480900000000  0.6243072500000000   0.3144281700000000  0.0693480900000000  0.8756927500000000   0.3144281700000000  0.4306519100000000  0.3756927500000000   0.6675429200000000  0.6535588400000000  0.0903849800000000   0.6675429200000000  0.8464411600000000  0.5903849800000001   0.3324570800000000  0.3464411600000000  0.9096150199999999   0.3324570800000000  0.1535588400000000  0.4096150200000000   0.7510847200000000  0.8009132900000000  0.3285002800000000   0.7510847200000000  0.6990867100000000  0.8285002800000000   0.2489152800000000  0.1990867100000000  0.6714997200000000   0.2489152800000000  0.3009132900000000  0.1714997200000000   0.1881482400000000  0.4364980800000000  0.6144299100000000   0.1881482400000000  0.0635019200000000  0.1144299100000000   0.8118517600000000  0.5635019200000000  0.3855700900000000   0.8118517600000000  0.9364980800000000  0.8855700900000000   0.6641005200000001  0.3169148100000000  0.6243070100000000   0.6641005200000001  0.1830851900000000  0.1243070100000000   0.3358994800000000  0.6830851900000000  0.3756929900000000   0.3358994800000000  0.8169148100000000  0.8756929900000000   0.7110705700000000  0.0156030400000000  0.3563587900000000   0.7110705700000000  0.4843969600000000  0.8563587900000000   0.2889294300000000  0.9843969600000000  0.6436412100000000   0.2889294300000000  0.5156030400000000  0.1436412100000000   0.1431710800000000  0.9296909200000000  0.3334459700000000   0.1431710800000000  0.5703090800000000  0.8334459700000000   0.8568289200000000  0.0703090800000000  0.6665540300000000   0.8568289200000000  0.4296909200000000  0.1665540300000000vasp-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     4     2     2 0.000 0.000 0.000