{
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  {
   "cell_type": "markdown",
   "id": "b9f94041-4e9b-4cb8-b327-8c95223dca01",
   "metadata": {},
   "source": [
    "# Material"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "id": "f724f6ae",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Material\n",
      "  .id: my material\n",
      "  .composition:  Fe 2.0  O 3.0\n",
      "  .density (g/cm^3) Var.value = 5.3, .min = 0.0, .max = 23.0, .fit: False, .id: \n",
      "  .isotope: none\n",
      "  .abundance Var.value = 0.0, .min = 0.0, .max = 1.0, .fit: False, .id: \n",
      "  .lamb_moessbauer Var.value = 0.0, .min = 0.0, .max = 1.0, .fit: False, .id: \n",
      "    derived parameters:\n",
      "    .total_number_density (1/m^3) = 9.993720850163132e+28\n",
      "    .average_mole_mass (g/mole) = 31.9374\n",
      "    .isotope_number_density (1/m^3) = 0.0\n",
      "    number of hyperfine sites 0\n",
      "\n"
     ]
    }
   ],
   "source": [
    "import nexus as nx\n",
    "\n",
    "mat_iron_oxide = nx.Material(id = \"my material\",\n",
    "                                 composition = [[\"Fe\", 2], [\"O\", 3]],\n",
    "                                 density = 5.3)\n",
    "\n",
    "print(mat_iron_oxide)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "id": "f707cbd2",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[['Ni', 0.7919215353166942], ['Fe', 0.20807846468330582]]\n"
     ]
    }
   ],
   "source": [
    "permalloy_wt_composition = [[\"Ni\", 80], [\"Fe\", 20]]\n",
    "\n",
    "permalloy_at_composition = nx.conversions.WtToAt([[\"Ni\", 80], [\"Fe\", 20]])\n",
    "\n",
    "print(permalloy_at_composition)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "id": "00ac029a-0eff-4a4f-98a5-37628a2394d5",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "(['Fe', 0.6994307614270416], ['O', 0.3005692385729583])\n"
     ]
    }
   ],
   "source": [
    "Fe2O3_at = (['Fe', 2], ['O', 3])  # or (['Fe', 0.4], ['O', 0.6])\n",
    "\n",
    "Fe2O3_wt = nx.conversions.AtToWt(Fe2O3_at)\n",
    "\n",
    "print(Fe2O3_wt)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "id": "9c0403df-4a7c-4b9e-b076-288ad70f83c3",
   "metadata": {},
   "outputs": [],
   "source": [
    "mat_iron_oxide = nx.Material.Template(nx.lib.material.Fe2O3)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "id": "fe50bbc3-76cf-4d75-8aa7-d9ffec0dbe99",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Material\n",
      "  .id: my material\n",
      "  .composition:  Fe 2.0  O 3.0\n",
      "  .density (g/cm^3) Var.value = 5.3, .min = 0.0, .max = 23.0, .fit: False, .id: \n",
      "  .isotope: 57-Fe\n",
      "  .abundance Var.value = 0.95, .min = 0.0, .max = 1.0, .fit: False, .id: \n",
      "  .lamb_moessbauer Var.value = 0.793, .min = 0.0, .max = 1.0, .fit: False, .id: \n",
      "    derived parameters:\n",
      "    .total_number_density (1/m^3) = 9.865724904114486e+28\n",
      "    .average_mole_mass (g/mole) = 32.351749454\n",
      "    .isotope_number_density (1/m^3) = 3.748975463563505e+28\n",
      "    number of hyperfine sites 0\n",
      "\n"
     ]
    }
   ],
   "source": [
    "mat = nx.Material(id = \"my material\",\n",
    "                  composition = [[\"Fe\", 2],[\"O\", 3]],\n",
    "                  density = 5.3,\n",
    "                  isotope = nx.lib.moessbauer.Fe57,  # load isotope from library\n",
    "                  abundance  = 0.95,  # \"Fe\" in composition is made out of 95% of 57-Fe,\n",
    "                  lamb_moessbauer = 0.793,\n",
    "                  #hyperfine_sites = []  # list Hyperfine objects acting on the isotope\n",
    "                  )\n",
    "\n",
    "print(mat)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "id": "de28dd74-88d6-41f6-91d5-1bcc32a79de5",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Material\n",
      "  .id: my material\n",
      "  .composition:  Fe 2.0  O 3.0\n",
      "  .density (g/cm^3) Var.value = 5.3, .min = 0.0, .max = 23.0, .fit: False, .id: \n",
      "  .isotope: 57-Fe\n",
      "  .abundance Var.value = 0.95, .min = 0.0, .max = 1.0, .fit: False, .id: \n",
      "  .lamb_moessbauer Var.value = 0.793, .min = 0.0, .max = 1.0, .fit: False, .id: \n",
      "    derived parameters:\n",
      "    .total_number_density (1/m^3) = 9.865724904114486e+28\n",
      "    .average_mole_mass (g/mole) = 32.351749454\n",
      "    .isotope_number_density (1/m^3) = 3.748975463563505e+28\n",
      "    number of hyperfine sites 1\n",
      "\n"
     ]
    }
   ],
   "source": [
    "# do not pass any values. In this case there is no isomer shift, no magnetic field and no quadrupole splitting.\n",
    "# it will results in an unsplit line\n",
    "site = nx.Hyperfine()\n",
    "\n",
    "# apply to the material\n",
    "mat.hyperfine_sites = [site]\n",
    "\n",
    "print(mat)"
   ]
  }
 ],
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