Commit 207eb944 authored by Xiangyue Liu's avatar Xiangyue Liu

Add some new properties to atomic_data.nomadmetainfo.json

parent a2589d9a
......@@ -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": ""
}
]
}
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment