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nomad-lab
nomad-meta-info
Commits
4548495e
Commit
4548495e
authored
Jan 23, 2017
by
Hagen-Henrik Kowalski
Browse files
added meta info on quasi-harmonic properties
parent
a94119a4
Changes
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meta_info/nomad_meta_info/quasi-harmonic-properties.json
0 → 100644
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4548495e
{
"type"
:
"nomad_meta_info_1_0"
,
"description"
:
"quasi harmonic meta info, not specific to any code"
,
"dependencies"
:
[
{
"relativePath"
:
"common.nomadmetainfo.json"
}],
"metaInfos"
:
[
{
"description"
:
"Holds the quasi harmonic free energy per atom"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_qhp_quasi_harmonic_free_energy"
,
"shape"
:
[
"number_of_thermodynamical_property_values"
],
"superNames"
:
[
"section_thermodycamical_properties"
],
"units"
:
"J"
},
{
"description"
:
"Holds the bulk modulus that is calculated from the helmolz free energy calculated from the quasi harmonic approximation"
,
"dtypeStr"
:
"f"
,
"name"
:
"x_qhp_quasi_harmonic_bulk_modulus"
,
"shape"
:
[
"number_of_thermodynamical_property_values"
],
"superNames"
:
[
"section_thermodycamical_properties"
],
"units"
:
"J*m**-3"
}
]
}
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