{"nbformat":4,"nbformat_minor":0,"metadata":{"colab":{"name":"data_gen.ipynb","provenance":[],"mount_file_id":"1EhIc7i_2iExEDOkbvYz6kGwoRwwfHspV","authorship_tag":"ABX9TyMu8Ml6FIe6znKyvf268yCz"},"kernelspec":{"name":"python3","display_name":"Python 3"},"language_info":{"name":"python"}},"cells":[{"cell_type":"code","execution_count":1,"metadata":{"id":"rsZBwVXkUJFP","executionInfo":{"status":"ok","timestamp":1652288809163,"user_tz":-330,"elapsed":19,"user":{"displayName":"Athul Krishna","userId":"17952052837509004747"}}},"outputs":[],"source":["import pandas as pd"]},{"cell_type":"code","source":["from google.colab import drive\n","drive.mount('/content/drive')"],"metadata":{"id":"4pVMCK95US5L","colab":{"base_uri":"https://localhost:8080/"},"executionInfo":{"status":"ok","timestamp":1652288846502,"user_tz":-330,"elapsed":37353,"user":{"displayName":"Athul Krishna","userId":"17952052837509004747"}},"outputId":"dc5d579b-7334-4ab7-e1e9-cdb710ae89cb"},"execution_count":2,"outputs":[{"output_type":"stream","name":"stdout","text":["Drive already mounted at /content/drive; to attempt to forcibly remount, call drive.mount(\"/content/drive\", force_remount=True).\n"]}]},{"cell_type":"code","source":["df = pd.read_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_full.csv')"],"metadata":{"id":"nKJ1ArpzUd-J","executionInfo":{"status":"ok","timestamp":1652288849291,"user_tz":-330,"elapsed":2801,"user":{"displayName":"Athul Krishna","userId":"17952052837509004747"}}},"execution_count":3,"outputs":[]},{"cell_type":"code","source":["df_gap = df[['Formula','Band gap']]\n","df_2Dpfx = df[['Formula','2D plasma frequency (x)']]\n","df_2Dpfy = df[['Formula','2D plasma frequency (y)']]\n","df_gp_gw = df[['Formula','Band gap (G₀W₀)']]\n","df_gp_HSE06 = df[['Formula','Band gap (HSE06)']]\n","df_CBEMD1 = df[['Formula','Conduction band effective mass, direction 1']]\n","df_CBEMD2 = df[['Formula','Conduction band effective mass, direction 2']]\n","df_CBM = df[['Formula','Cond. band minimum']]\n","df_CBM_GW = df[['Formula','Conduction band minimum (G₀W₀)']]\n","df_CBM_HSE06 = df[['Formula','Conduction band minimum (HSE06)']]\n","df_Dgap = df[['Formula','Dir. band gap']]\n","df_Dgap_Gw = df[['Formula','Direct band gap (G₀W₀)']]\n","df_Dgap_HSE06 = df[['Formula','Direct band gap (HSE06)']]\n","df_Dgap_WSOC = df[['Formula','Dir. gap wo. soc.']]\n","df_EBE = df[['Formula','Exc. bind. energy']]\n","df_GWSOC = df[['Formula','Gap wo. soc.']]\n","df_PDS = df[['Formula','Phonon dynamic stability (low/high)']]\n","df_TDSL = df[['Formula','Thermodynamic stability level']]\n","df_Eng = df[['Formula','Energy']]\n","df_VL = df[['Formula','Vacuum level']]\n","df_VBEMD1 = df[['Formula','Valence band effective mass, direction 1']]\n","df_VBEMD2 = df[['Formula','Valence band effective mass, direction 2']]\n","df_VBM = df[['Formula','Val. band maximum']]\n","df_VBM_GW = df[['Formula','Valence band maximum (G₀W₀)']]\n","df_VBM_HSE06 = df[['Formula','Valence band maximum (HSE06)']]\n","df_WF = df[['Formula','Work function (avg. if finite dipole)']]"],"metadata":{"id":"FbQGAhHiU3RD","executionInfo":{"status":"ok","timestamp":1652288849293,"user_tz":-330,"elapsed":11,"user":{"displayName":"Athul Krishna","userId":"17952052837509004747"}}},"execution_count":4,"outputs":[]},{"cell_type":"code","source":["df_gap.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_gap.csv', index=False)\n","df_2Dpfx.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_2Dpfx.csv', index=False)\n","df_2Dpfy.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_2Dpfy.csv', index=False)\n","df_gp_gw.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_gp_gw.csv', index=False)\n","df_gp_HSE06.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_gp_HSE06.csv', index=False)\n","df_CBEMD1.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_CBEMD1.csv', index=False)\n","df_CBEMD2.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_CBEMD2.csv', index=False)\n","df_CBM.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_CBM.csv', index=False)\n","df_CBM_GW.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_CBM_GW.csv', index=False)\n","df_CBM_HSE06.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_CBM_HSE06.csv', index=False)\n","df_Dgap.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_Dgap.csv', index=False)\n","df_Dgap_Gw.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_Dgap_Gw.csv', index=False)\n","df_Dgap_HSE06.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_Dgap_HSE06.csv', index=False)\n","df_Dgap_WSOC.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_Dgap_WSOC.csv', index=False)\n","df_EBE.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_EBE.csv', index=False)\n","df_GWSOC.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_GWSOC.csv', index=False)\n","df_PDS.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_PDS.csv', index=False)\n","df_TDSL.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_TDSL.csv', index=False)\n","df_Eng.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_Eng.csv', index=False)\n","df_VL.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_VL.csv', index=False)\n","df_VBEMD1.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_VBEMD1.csv', index=False)\n","df_VBEMD2.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_VBEMD2.csv', index=False)\n","df_VBM.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_VBM.csv', index=False)\n","df_VBM_GW.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_VBM_GW.csv', index=False)\n","df_VBM_HSE06.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_VBM_HSE06.csv', index=False)\n","df_WF.to_csv('/content/drive/MyDrive/jupyter/2D/data/C2DB_WF.csv', index=False)\n","\n"],"metadata":{"id":"3VP6qFZIV8j_","executionInfo":{"status":"ok","timestamp":1652288851569,"user_tz":-330,"elapsed":434,"user":{"displayName":"Athul Krishna","userId":"17952052837509004747"}}},"execution_count":5,"outputs":[]}]}