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nomad-lab
nomad-meta-info
Commits
207eb944
Commit
207eb944
authored
Feb 19, 2018
by
Xiangyue Liu
Browse files
Add some new properties to atomic_data.nomadmetainfo.json
parent
a2589d9a
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meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json
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207eb944
...
...
@@ -446,6 +446,110 @@
"superNames"
:
[
"section_atomic_data_collection"
]
},
{
"name"
:
"atomic_ea_by_energy_difference"
,
"description"
:
"Electron affinity for free atom. This EA is defined as the energy difference between the neutral atom and -1 charged atom."
,
"dtypeStr"
:
"f"
,
"units"
:
""
,
"shape"
:
[],
"shortname"
:
"EA_delta"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
"J"
},
{
"name"
:
"atomic_ip_by_energy_difference"
,
"description"
:
"Ionization potential for free atom. This IP is defined as the energy difference between the neutral atom and the +1 charged atom."
,
"dtypeStr"
:
"f"
,
"units"
:
""
,
"shape"
:
[],
"shortname"
:
"IP_delta"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
"J"
},
{
"name"
:
"atomic_ea_by_half_charged_homo"
,
"description"
:
"Electron affinity for free atom. This EA is defined as the HOMO energy of +0.5 charged atom."
,
"dtypeStr"
:
"f"
,
"units"
:
""
,
"shape"
:
[],
"shortname"
:
"EA_half"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
"J"
},
{
"name"
:
"atomic_ip_by_half_charged_homo"
,
"description"
:
"Ionization potential for free atom. This IP is defined as the HOMO energy of -0.5 charged atom."
,
"dtypeStr"
:
"f"
,
"units"
:
""
,
"shape"
:
[],
"shortname"
:
"IP_half"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
"J"
},
{
"description"
:
"Radius at which $f_{max}$ radial function is maximum for free atom."
,
"dtypeStr"
:
"f"
,
"name"
:
"atomic_rf_max"
,
"shape"
:
[],
"shortname"
:
"r_f"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
"m"
},
{
"description"
:
"The index number of s orbital. This index is used to indicate the index number of s orbital which is used in other properties"
,
"dtypeStr"
:
"i"
,
"name"
:
"atomic_rs_max_orbital_index"
,
"shape"
:
[],
"shortname"
:
"index_s"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
""
},
{
"description"
:
"The index number of p orbital. This index is used to indicate the index number of p orbital which is used in other properties"
,
"dtypeStr"
:
"i"
,
"name"
:
"atomic_rp_max_orbital_index"
,
"shape"
:
[],
"shortname"
:
"index_p"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
""
},
{
"description"
:
"The index number of d orbital. This index is used to indicate the index number of d orbital which is used in other properties"
,
"dtypeStr"
:
"i"
,
"name"
:
"atomic_rd_max_orbital_index"
,
"shape"
:
[],
"shortname"
:
"index_d"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
""
},
{
"description"
:
"The index number of f orbital. This index is used to indicate the index number of f orbital which is used in other properties"
,
"dtypeStr"
:
"i"
,
"name"
:
"atomic_rf_max_orbital_index"
,
"shape"
:
[],
"shortname"
:
"index_f"
,
"superNames"
:
[
"section_atomic_property"
],
"units"
:
""
}
]
}
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