Commit b4e6dc47 authored by Hagen-Henrik Kowalski's avatar Hagen-Henrik Kowalski
Browse files

message

parent 306a3f9a
...@@ -4,7 +4,12 @@ ...@@ -4,7 +4,12 @@
"dependencies": [ { "dependencies": [ {
"relativePath": "common.nomadmetainfo.json" "relativePath": "common.nomadmetainfo.json"
}], }],
"metaInfos": [ { "metaInfos": [
{
"description": "Information about properties that concern phonopy calculations.",
"name": "x_phonopy_input",
"superNames": []
}, {
"description": "Amplitude of the atom diplacement for the phonopy supercell", "description": "Amplitude of the atom diplacement for the phonopy supercell",
"dtypeStr": "f", "dtypeStr": "f",
"name": "x_phonopy_displacement", "name": "x_phonopy_displacement",
...@@ -13,10 +18,6 @@ ...@@ -13,10 +18,6 @@
"x_phonopy_input" "x_phonopy_input"
], ],
"units": "m" "units": "m"
}, {
"description": "Information about properties that concern phonopy calculations.",
"name": "x_phonopy_input",
"superNames": []
}, { }, {
"description": "Original cell from which the supercell for the DFT calculations was constructed", "description": "Original cell from which the supercell for the DFT calculations was constructed",
"dtypeStr": "f", "dtypeStr": "f",
...@@ -38,5 +39,38 @@ ...@@ -38,5 +39,38 @@
"x_phonopy_input" "x_phonopy_input"
], ],
"units": "m" "units": "m"
}] }, {
"description": "Thermal properties calculated with phonopy",
"name": "x_phonopy_thermal_properties"
"superNames": []
}
{
"description": "Vibrational free energy calculated from phonon frequencies per unit cell",
"dtypeStr": "f",
"name": "x_phonopy_free_energy",
"shape": ["num_of_temperature_values"],
"superNames": [
"x_phonopy_thermal_properties"
],
"units": "J"
}, {
"description": "Heat Capacity calculated from vibrational free energy",
"dtypeStr": "f",
"name": "x_phonopy_heat_capacity",
"shape": ["num_of_temperature_values"],
"superNames": [
"x_phonopy_thermal_properties"
],
"units": "J*K**(-1)"
}, {
"description": "Temperatures at which properties such as the free energy are calculated",
"dtypeStr": "int",
"name": "x_phonopy_temperature",
"shape": ["num_of_temperature_values"],
"superNames": [
"x_phonopy_thermal_properties"
],
"units": "K"
}
]
} }
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