message

meta_info/nomad_meta_info/phonopy.nomadmetainfo.json

@@ -4,7 +4,12 @@
   "dependencies": [ {
       "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",
       "dtypeStr": "f",
       "name": "x_phonopy_displacement",
@@ -13,10 +18,6 @@
         "x_phonopy_input"
       ],
       "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",
       "dtypeStr": "f",
@@ -38,5 +39,38 @@
         "x_phonopy_input"
       ],
       "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"
+    }
+    ]
 }