c2db_problem.ipynb

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    "C2DB dataset has two components: `data.json` and `structure.xyz`.\n",
    "The `data.json` file stores properties of the material:\n",
    "```\n",
    "{\n",
    "  \"folder\": \"/home/niflheim2/cmr/C2DB-ASR/tree/A/C/C2-a6735a4a3797\",\n",
    "  \"uid\": \"2C-1\",\n",
    "  \"olduid\": \"C2-a6735a4a3797\",\n",
    "  \"international\": \"P6/mmm\",\n",
    "  \"number\": 191,\n",
    "  \"pointgroup\": \"6/mmm\",\n",
    "  \"has_inversion_symmetry\": true,\n",
    "  \"lgnum\": 80,\n",
    "  \"layergroup\": \"p6/mmm\",\n",
    "  \"bravais_type\": \"Hexagonal (hp)\",\n",
    "  \"thickness\": 3.224913225352566e-08,\n",
    "  \"label\": \"original03-18\",\n",
    "  \"gap\": 0.0003000685114302737,\n",
    "  \"gap_dir\": 0.0003000685114309398,\n",
    "  \"gap_dir_nosoc\": 0.000308946496943463,\n",
    "  \"evac\": 2.3363375983102452,\n",
    "  \"efermi\": -4.248481577688634,\n",
    "  \"vbm\": -4.248631611944349,\n",
    "  \"cbm\": -4.2483315434329185,\n",
    "  \"minhessianeig\": -7.00605419619458e-12,\n",
    "  \"dyn_stab\": \"Yes\",\n",
    "  \"gap_hse\": 0.0002564957267392476,\n",
    "  \"gap_dir_hse\": 0.0002564957267392476,\n",
    "  \"efermi_hse\": -4.213085568171573,\n",
    "  \"vbm_hse\": -4.213213816034942,\n",
    "  \"cbm_hse\": -4.212957320308203,\n",
    "  \"alphax_el\": 6.574592003348396,\n",
    "  \"alphay_el\": 6.574592003348392,\n",
    "  \"alphaz_el\": 0.1533681498711251,\n",
    "  \"plasmafrequency_x\": 0.0,\n",
    "  \"plasmafrequency_y\": 0.0,\n",
    "  \"energy\": -18.453766945888727,\n",
    "  \"icsd_id\": 96620,\n",
    "  \"cod_id\": 9012705,\n",
    "  \"doi\": \"10.1126/science.1102896\",\n",
    "  \"is_magnetic\": false,\n",
    "  \"spin_axis\": \"z\",\n",
    "  \"dE_zx\": 0.0,\n",
    "  \"dE_zy\": 0.0,\n",
    "  \"topology\": \"Z2=1,C_M=1\",\n",
    "  \"ehull\": 0.0,\n",
    "  \"hform\": -0.007391614814171277\n",
    "}\n",
    "```\n",
    "And the `structure.xyz` file stores information about the cell and the lattice:\n",
    "```\n",
    "2\n",
    "Lattice=\"2.4672312604313453 -1.7550685731635223e-20 0.0 -1.233615630215672 2.1366849485446453 0.0 1.118374734265682e-17 0.0 15.0\" Properties=species:S:1:pos:R:3 energy=-18.453766945888727 dipole=\"0.8699688255098961 -0.5022767355947244 3.473501422988429e-08\" free_energy=-18.45387516640614 pbc=\"T T F\"\n",
    "C        0.00000000       0.00000000       7.49999997\n",
    "C        1.23361563       0.71222832       7.50000001\n",
    "```\n"
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