Skip to content

Instantly share code, notes, and snippets.

@mjhong0708

mjhong0708/ase_db_psi4.ipynb

Last active January 22, 2022 13:03
Show Gist options
  • Save mjhong0708/b7c99b195050ac8355c0d1b7a9e4b0bb to your computer and use it in GitHub Desktop.
Save mjhong0708/b7c99b195050ac8355c0d1b7a9e4b0bb to your computer and use it in GitHub Desktop.
Download ZIP
ase db & psi4
Display the source blob
Display the rendered blob
Raw
ase_db_psi4.ipynb
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# ASE database tutorial (with psi4)\n",
"\n",
"- requirements: `ase`, `tqdm`, `psi4`\n",
"- Install `psi4`: run `conda install -c psi4 psi4`"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"import os\n",
"from tempfile import TemporaryDirectory\n",
"\n",
"import ase\n",
"import ase.db\n",
"import numpy as np\n",
"from ase.calculators.psi4 import Psi4\n",
"from tqdm import tqdm\n",
"\n",
"\n",
"def calculate_energy(\n",
" atoms: ase.Atoms,\n",
" method: str = \"b3lyp\",\n",
" basis: str = \"6-311g_d_p_\",\n",
" num_threads: int = 8,\n",
") -> float:\n",
" \"\"\"Calculate total energy with psi4.\n",
" Note that this function mutates the input `atoms`!!\n",
"\n",
" Args:\n",
" atoms (ase.Atoms): `Atoms` object to calculate\n",
" method (str, optional): xc functional. Defaults to \"b3lyp\".\n",
" basis (str, optional): basis set. Defaults to \"6-311g_d_p_\".\n",
" num_threads (int, optional): number of threads to use in subprocess. Defaults to 8.\n",
"\n",
" Returns:\n",
" float: total energy\n",
" \"\"\"\n",
" cwd = os.getcwd()\n",
"\n",
" with TemporaryDirectory() as tmpdir:\n",
" os.chdir(tmpdir)\n",
"\n",
" calc = Psi4(\n",
" atoms=atoms,\n",
" method=method,\n",
" basis=basis,\n",
" memory=\"500MB\",\n",
" num_threads=num_threads,\n",
" )\n",
" atoms.calc = calc\n",
" energy = atoms.get_potential_energy()\n",
"\n",
" os.chdir(cwd)\n",
"\n",
" return energy"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Test psi4"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
" Memory set to 476.837 MiB by Python driver.\n",
" Threads set to 8 by Python driver.\n",
"\n",
" Memory set to 476.837 MiB by Python driver.\n",
" Threads set to 8 by Python driver.\n"
]
},
{
"data": {
"text/plain": [
"-2040.3985437002207"
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"atoms = ase.Atoms(\"O\", positions=[[0, 0, 0]])\n",
"calculate_energy(atoms)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Calculation\n",
"\n",
"- Four diatomic gas molecules: $\\mathrm{H_2}$, $\\mathrm{N_2}$, $\\mathrm{O_2}$, $\\mathrm{F_2}$\n",
"- The cell below calculates total energy of the molecules for $0.1 \\text{Å} \\leq d_{x\\text{-}x} \\leq 6.05 \\text{Å} \\ (x=\\mathrm{H,N,O,F})$ \n",
"- The results of calculations are written into `diatomic_molecules.db` with `ase.db` backed by `sqlite3`.\n",
" - Additional column `bond_length` is also written to db."
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Calculating H2\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"100%|██████████| 120/120 [00:18<00:00, 6.58it/s]\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Calculating N2\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"100%|██████████| 120/120 [00:25<00:00, 4.73it/s]\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Calculating O2\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"100%|██████████| 120/120 [00:25<00:00, 4.72it/s]\n"
]
},
{
"name": "stdout",
"output_type": "stream",
"text": [
"Calculating F2\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"100%|██████████| 120/120 [00:25<00:00, 4.80it/s]\n"
]
}
],
"source": [
"displacements = np.arange(0.1, 6.1, 0.05)\n",
"molecules = [\"H2\", \"N2\", \"O2\", \"F2\"]\n",
"\n",
"db = ase.db.connect(\"diatomic_molecules.db\")\n",
"\n",
"for mol in molecules:\n",
" print(\"Calculating\", mol)\n",
" for d in tqdm(np.arange(0.1, 6.1, 0.05)):\n",
" atoms = ase.Atoms(mol, positions=[[0, 0, 0], [d, 0, 0]])\n",
" energy = calculate_energy(atoms)\n",
" db.write(atoms, bond_length=float(d))"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"### List of columns in db\n",
"\n",
"- Note that `bond_length` is not here, because it is user-added column."
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"id unique_id ctime mtime username numbers \n",
"positions cell pbc initial_magmoms initial_charges masses \n",
"tags momenta constraints calculator calculator_parameters energy \n",
"free_energy forces stress dipole magmoms magmom \n",
"charges key_value_pairs data natoms fmax smax \n",
"volume mass charge \n"
]
}
],
"source": [
"column_names = db.columnnames\n",
"for i in range(6):\n",
" for j in range(6):\n",
" try:\n",
" print(column_names[6 * i + j].ljust(22), end=\" \")\n",
" except:\n",
" break\n",
" print()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Plot results"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"data": {
"image/svg+xml": [
"<?xml version=\"1.0\" encoding=\"utf-8\" standalone=\"no\"?>\n",
"<!DOCTYPE svg PUBLIC \"-//W3C//DTD SVG 1.1//EN\"\n",
" \"http://www.w3.org/Graphics/SVG/1.1/DTD/svg11.dtd\">\n",
"<svg height=\"331.113906pt\" version=\"1.1\" viewBox=\"0 0 456.778281 331.113906\" width=\"456.778281pt\" xmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n",
" <metadata>\n",
" <rdf:RDF xmlns:cc=\"http://creativecommons.org/ns#\" xmlns:dc=\"http://purl.org/dc/elements/1.1/\" xmlns:rdf=\"http://www.w3.org/1999/02/22-rdf-syntax-ns#\">\n",
" <cc:Work>\n",
" <dc:type rdf:resource=\"http://purl.org/dc/dcmitype/StillImage\"/>\n",
" <dc:date>2022-01-22T17:32:07.682205</dc:date>\n",
" <dc:format>image/svg+xml</dc:format>\n",
" <dc:creator>\n",
" <cc:Agent>\n",
" <dc:title>Matplotlib v3.4.2, https://matplotlib.org/</dc:title>\n",
" </cc:Agent>\n",
" </dc:creator>\n",
" </cc:Work>\n",
" </rdf:RDF>\n",
" </metadata>\n",
" <defs>\n",
" <style type=\"text/css\">*{stroke-linecap:butt;stroke-linejoin:round;}</style>\n",
" </defs>\n",
" <g id=\"figure_1\">\n",
" <g id=\"patch_1\">\n",
" <path d=\"M -0 331.113906 \n",
"L 456.778281 331.113906 \n",
"L 456.778281 0 \n",
"L -0 0 \n",
"z\n",
"\" style=\"fill:#ffffff;\"/>\n",
" </g>\n",
" <g id=\"axes_1\">\n",
" <g id=\"patch_2\">\n",
" <path d=\"M 55.085625 284.010469 \n",
"L 445.685625 284.010469 \n",
"L 445.685625 12.210469 \n",
"L 55.085625 12.210469 \n",
"z\n",
"\" style=\"fill:#ffffff;\"/>\n",
" </g>\n",
" <g id=\"matplotlib.axis_1\">\n",
" <g id=\"xtick_1\">\n",
" <g id=\"line2d_1\">\n",
" <defs>\n",
" <path d=\"M 0 0 \n",
"L 0 3.5 \n",
"\" id=\"mb9b414dcc9\" style=\"stroke:#000000;stroke-width:0.8;\"/>\n",
" </defs>\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_1\">\n",
" <!-- 0 -->\n",
" <g transform=\"translate(51.192969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 266 2259 \n",
"Q 266 3072 433 3567 \n",
"Q 600 4063 929 4331 \n",
"Q 1259 4600 1759 4600 \n",
"Q 2128 4600 2406 4451 \n",
"Q 2684 4303 2865 4023 \n",
"Q 3047 3744 3150 3342 \n",
"Q 3253 2941 3253 2259 \n",
"Q 3253 1453 3087 958 \n",
"Q 2922 463 2592 192 \n",
"Q 2263 -78 1759 -78 \n",
"Q 1097 -78 719 397 \n",
"Q 266 969 266 2259 \n",
"z\n",
"M 844 2259 \n",
"Q 844 1131 1108 757 \n",
"Q 1372 384 1759 384 \n",
"Q 2147 384 2411 759 \n",
"Q 2675 1134 2675 2259 \n",
"Q 2675 3391 2411 3762 \n",
"Q 2147 4134 1753 4134 \n",
"Q 1366 4134 1134 3806 \n",
"Q 844 3388 844 2259 \n",
"z\n",
"\" id=\"ArialMT-30\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_2\">\n",
" <g id=\"line2d_2\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"120.185625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_2\">\n",
" <!-- 1 -->\n",
" <g transform=\"translate(116.292969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 2384 0 \n",
"L 1822 0 \n",
"L 1822 3584 \n",
"Q 1619 3391 1289 3197 \n",
"Q 959 3003 697 2906 \n",
"L 697 3450 \n",
"Q 1169 3672 1522 3987 \n",
"Q 1875 4303 2022 4600 \n",
"L 2384 4600 \n",
"L 2384 0 \n",
"z\n",
"\" id=\"ArialMT-31\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-31\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_3\">\n",
" <g id=\"line2d_3\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"185.285625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_3\">\n",
" <!-- 2 -->\n",
" <g transform=\"translate(181.392969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 3222 541 \n",
"L 3222 0 \n",
"L 194 0 \n",
"Q 188 203 259 391 \n",
"Q 375 700 629 1000 \n",
"Q 884 1300 1366 1694 \n",
"Q 2113 2306 2375 2664 \n",
"Q 2638 3022 2638 3341 \n",
"Q 2638 3675 2398 3904 \n",
"Q 2159 4134 1775 4134 \n",
"Q 1369 4134 1125 3890 \n",
"Q 881 3647 878 3216 \n",
"L 300 3275 \n",
"Q 359 3922 746 4261 \n",
"Q 1134 4600 1788 4600 \n",
"Q 2447 4600 2831 4234 \n",
"Q 3216 3869 3216 3328 \n",
"Q 3216 3053 3103 2787 \n",
"Q 2991 2522 2730 2228 \n",
"Q 2469 1934 1863 1422 \n",
"Q 1356 997 1212 845 \n",
"Q 1069 694 975 541 \n",
"L 3222 541 \n",
"z\n",
"\" id=\"ArialMT-32\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-32\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_4\">\n",
" <g id=\"line2d_4\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"250.385625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_4\">\n",
" <!-- 3 -->\n",
" <g transform=\"translate(246.492969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 269 1209 \n",
"L 831 1284 \n",
"Q 928 806 1161 595 \n",
"Q 1394 384 1728 384 \n",
"Q 2125 384 2398 659 \n",
"Q 2672 934 2672 1341 \n",
"Q 2672 1728 2419 1979 \n",
"Q 2166 2231 1775 2231 \n",
"Q 1616 2231 1378 2169 \n",
"L 1441 2663 \n",
"Q 1497 2656 1531 2656 \n",
"Q 1891 2656 2178 2843 \n",
"Q 2466 3031 2466 3422 \n",
"Q 2466 3731 2256 3934 \n",
"Q 2047 4138 1716 4138 \n",
"Q 1388 4138 1169 3931 \n",
"Q 950 3725 888 3313 \n",
"L 325 3413 \n",
"Q 428 3978 793 4289 \n",
"Q 1159 4600 1703 4600 \n",
"Q 2078 4600 2393 4439 \n",
"Q 2709 4278 2876 4000 \n",
"Q 3044 3722 3044 3409 \n",
"Q 3044 3113 2884 2869 \n",
"Q 2725 2625 2413 2481 \n",
"Q 2819 2388 3044 2092 \n",
"Q 3269 1797 3269 1353 \n",
"Q 3269 753 2831 336 \n",
"Q 2394 -81 1725 -81 \n",
"Q 1122 -81 723 278 \n",
"Q 325 638 269 1209 \n",
"z\n",
"\" id=\"ArialMT-33\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-33\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_5\">\n",
" <g id=\"line2d_5\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"315.485625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_5\">\n",
" <!-- 4 -->\n",
" <g transform=\"translate(311.592969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 2069 0 \n",
"L 2069 1097 \n",
"L 81 1097 \n",
"L 81 1613 \n",
"L 2172 4581 \n",
"L 2631 4581 \n",
"L 2631 1613 \n",
"L 3250 1613 \n",
"L 3250 1097 \n",
"L 2631 1097 \n",
"L 2631 0 \n",
"L 2069 0 \n",
"z\n",
"M 2069 1613 \n",
"L 2069 3678 \n",
"L 634 1613 \n",
"L 2069 1613 \n",
"z\n",
"\" id=\"ArialMT-34\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-34\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_6\">\n",
" <g id=\"line2d_6\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"380.585625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_6\">\n",
" <!-- 5 -->\n",
" <g transform=\"translate(376.692969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 266 1200 \n",
"L 856 1250 \n",
"Q 922 819 1161 601 \n",
"Q 1400 384 1738 384 \n",
"Q 2144 384 2425 690 \n",
"Q 2706 997 2706 1503 \n",
"Q 2706 1984 2436 2262 \n",
"Q 2166 2541 1728 2541 \n",
"Q 1456 2541 1237 2417 \n",
"Q 1019 2294 894 2097 \n",
"L 366 2166 \n",
"L 809 4519 \n",
"L 3088 4519 \n",
"L 3088 3981 \n",
"L 1259 3981 \n",
"L 1013 2750 \n",
"Q 1425 3038 1878 3038 \n",
"Q 2478 3038 2890 2622 \n",
"Q 3303 2206 3303 1553 \n",
"Q 3303 931 2941 478 \n",
"Q 2500 -78 1738 -78 \n",
"Q 1113 -78 717 272 \n",
"Q 322 622 266 1200 \n",
"z\n",
"\" id=\"ArialMT-35\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-35\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_7\">\n",
" <g id=\"line2d_7\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"445.685625\" xlink:href=\"#mb9b414dcc9\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_7\">\n",
" <!-- 6 -->\n",
" <g transform=\"translate(441.792969 301.031406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 3184 3459 \n",
"L 2625 3416 \n",
"Q 2550 3747 2413 3897 \n",
"Q 2184 4138 1850 4138 \n",
"Q 1581 4138 1378 3988 \n",
"Q 1113 3794 959 3422 \n",
"Q 806 3050 800 2363 \n",
"Q 1003 2672 1297 2822 \n",
"Q 1591 2972 1913 2972 \n",
"Q 2475 2972 2870 2558 \n",
"Q 3266 2144 3266 1488 \n",
"Q 3266 1056 3080 686 \n",
"Q 2894 316 2569 119 \n",
"Q 2244 -78 1831 -78 \n",
"Q 1128 -78 684 439 \n",
"Q 241 956 241 2144 \n",
"Q 241 3472 731 4075 \n",
"Q 1159 4600 1884 4600 \n",
"Q 2425 4600 2770 4297 \n",
"Q 3116 3994 3184 3459 \n",
"z\n",
"M 888 1484 \n",
"Q 888 1194 1011 928 \n",
"Q 1134 663 1356 523 \n",
"Q 1578 384 1822 384 \n",
"Q 2178 384 2434 671 \n",
"Q 2691 959 2691 1453 \n",
"Q 2691 1928 2437 2201 \n",
"Q 2184 2475 1800 2475 \n",
"Q 1419 2475 1153 2201 \n",
"Q 888 1928 888 1484 \n",
"z\n",
"\" id=\"ArialMT-36\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-36\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_8\">\n",
" <g id=\"line2d_8\">\n",
" <defs>\n",
" <path d=\"M 0 0 \n",
"L 0 2 \n",
"\" id=\"m4f55491094\" style=\"stroke:#000000;stroke-width:0.6;\"/>\n",
" </defs>\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"68.105625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_9\">\n",
" <g id=\"line2d_9\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"81.125625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_10\">\n",
" <g id=\"line2d_10\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"94.145625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_11\">\n",
" <g id=\"line2d_11\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"107.165625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_12\">\n",
" <g id=\"line2d_12\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"133.205625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_13\">\n",
" <g id=\"line2d_13\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"146.225625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_14\">\n",
" <g id=\"line2d_14\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"159.245625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_15\">\n",
" <g id=\"line2d_15\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"172.265625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_16\">\n",
" <g id=\"line2d_16\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"198.305625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_17\">\n",
" <g id=\"line2d_17\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"211.325625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_18\">\n",
" <g id=\"line2d_18\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"224.345625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_19\">\n",
" <g id=\"line2d_19\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"237.365625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_20\">\n",
" <g id=\"line2d_20\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"263.405625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_21\">\n",
" <g id=\"line2d_21\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"276.425625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_22\">\n",
" <g id=\"line2d_22\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"289.445625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_23\">\n",
" <g id=\"line2d_23\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"302.465625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_24\">\n",
" <g id=\"line2d_24\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"328.505625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_25\">\n",
" <g id=\"line2d_25\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"341.525625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_26\">\n",
" <g id=\"line2d_26\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"354.545625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_27\">\n",
" <g id=\"line2d_27\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"367.565625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_28\">\n",
" <g id=\"line2d_28\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"393.605625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_29\">\n",
" <g id=\"line2d_29\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"406.625625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_30\">\n",
" <g id=\"line2d_30\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"419.645625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"xtick_31\">\n",
" <g id=\"line2d_31\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"432.665625\" xlink:href=\"#m4f55491094\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_8\">\n",
" <!-- $d_\\mathrm{O-O}$ ($\\mathrm{\\AA}$) -->\n",
" <g transform=\"translate(220.565625 320.833906)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 2675 525 \n",
"Q 2444 222 2128 65 \n",
"Q 1813 -91 1428 -91 \n",
"Q 903 -91 598 267 \n",
"Q 294 625 294 1247 \n",
"Q 294 1766 478 2236 \n",
"Q 663 2706 1013 3078 \n",
"Q 1244 3325 1534 3454 \n",
"Q 1825 3584 2144 3584 \n",
"Q 2481 3584 2739 3421 \n",
"Q 2997 3259 3138 2956 \n",
"L 3513 4863 \n",
"L 4091 4863 \n",
"L 3144 0 \n",
"L 2566 0 \n",
"L 2675 525 \n",
"z\n",
"M 891 1350 \n",
"Q 891 897 1095 644 \n",
"Q 1300 391 1663 391 \n",
"Q 1931 391 2161 520 \n",
"Q 2391 650 2566 903 \n",
"Q 2750 1166 2856 1509 \n",
"Q 2963 1853 2963 2188 \n",
"Q 2963 2622 2758 2865 \n",
"Q 2553 3109 2194 3109 \n",
"Q 1922 3109 1687 2981 \n",
"Q 1453 2853 1288 2613 \n",
"Q 1106 2353 998 2009 \n",
"Q 891 1666 891 1350 \n",
"z\n",
"\" id=\"DejaVuSans-Oblique-64\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 2522 4238 \n",
"Q 1834 4238 1429 3725 \n",
"Q 1025 3213 1025 2328 \n",
"Q 1025 1447 1429 934 \n",
"Q 1834 422 2522 422 \n",
"Q 3209 422 3611 934 \n",
"Q 4013 1447 4013 2328 \n",
"Q 4013 3213 3611 3725 \n",
"Q 3209 4238 2522 4238 \n",
"z\n",
"M 2522 4750 \n",
"Q 3503 4750 4090 4092 \n",
"Q 4678 3434 4678 2328 \n",
"Q 4678 1225 4090 567 \n",
"Q 3503 -91 2522 -91 \n",
"Q 1538 -91 948 565 \n",
"Q 359 1222 359 2328 \n",
"Q 359 3434 948 4092 \n",
"Q 1538 4750 2522 4750 \n",
"z\n",
"\" id=\"DejaVuSans-4f\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 678 2272 \n",
"L 4684 2272 \n",
"L 4684 1741 \n",
"L 678 1741 \n",
"L 678 2272 \n",
"z\n",
"\" id=\"DejaVuSans-2212\" transform=\"scale(0.015625)\"/>\n",
" <path id=\"ArialMT-20\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 1497 -1347 \n",
"Q 1031 -759 709 28 \n",
"Q 388 816 388 1659 \n",
"Q 388 2403 628 3084 \n",
"Q 909 3875 1497 4659 \n",
"L 1900 4659 \n",
"Q 1522 4009 1400 3731 \n",
"Q 1209 3300 1100 2831 \n",
"Q 966 2247 966 1656 \n",
"Q 966 153 1900 -1347 \n",
"L 1497 -1347 \n",
"z\n",
"\" id=\"ArialMT-28\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 2663 5081 \n",
"Q 2663 5278 2523 5417 \n",
"Q 2384 5556 2188 5556 \n",
"Q 1988 5556 1852 5420 \n",
"Q 1716 5284 1716 5081 \n",
"Q 1716 4884 1853 4746 \n",
"Q 1991 4609 2188 4609 \n",
"Q 2384 4609 2523 4746 \n",
"Q 2663 4884 2663 5081 \n",
"z\n",
"M 2188 4044 \n",
"L 1338 1722 \n",
"L 3041 1722 \n",
"L 2188 4044 \n",
"z\n",
"M 1716 4366 \n",
"Q 1525 4494 1428 4673 \n",
"Q 1331 4853 1331 5081 \n",
"Q 1331 5441 1579 5691 \n",
"Q 1828 5941 2188 5941 \n",
"Q 2544 5941 2795 5689 \n",
"Q 3047 5438 3047 5081 \n",
"Q 3047 4863 2948 4678 \n",
"Q 2850 4494 2663 4366 \n",
"L 4325 0 \n",
"L 3669 0 \n",
"L 3244 1197 \n",
"L 1141 1197 \n",
"L 716 0 \n",
"L 50 0 \n",
"L 1716 4366 \n",
"z\n",
"\" id=\"DejaVuSans-c5\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 791 -1347 \n",
"L 388 -1347 \n",
"Q 1322 153 1322 1656 \n",
"Q 1322 2244 1188 2822 \n",
"Q 1081 3291 891 3722 \n",
"Q 769 4003 388 4659 \n",
"L 791 4659 \n",
"Q 1378 3875 1659 3084 \n",
"Q 1900 2403 1900 1659 \n",
"Q 1900 816 1576 28 \n",
"Q 1253 -759 791 -1347 \n",
"z\n",
"\" id=\"ArialMT-29\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.171875)\" xlink:href=\"#DejaVuSans-Oblique-64\"/>\n",
" <use transform=\"translate(63.476562 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-4f\"/>\n",
" <use transform=\"translate(132.211914 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-2212\"/>\n",
" <use transform=\"translate(204.501953 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-4f\"/>\n",
" <use transform=\"translate(262.333984 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(290.117188 0.171875)\" xlink:href=\"#ArialMT-28\"/>\n",
" <use transform=\"translate(323.417969 0.171875)\" xlink:href=\"#DejaVuSans-c5\"/>\n",
" <use transform=\"translate(391.826172 0.171875)\" xlink:href=\"#ArialMT-29\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"matplotlib.axis_2\">\n",
" <g id=\"ytick_1\">\n",
" <g id=\"line2d_32\">\n",
" <defs>\n",
" <path d=\"M 0 0 \n",
"L -3.5 0 \n",
"\" id=\"m697adc9c83\" style=\"stroke:#000000;stroke-width:0.8;\"/>\n",
" </defs>\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"284.010469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_9\">\n",
" <!-- −20 -->\n",
" <g transform=\"translate(24.338125 289.020937)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 3381 1997 \n",
"L 356 1997 \n",
"L 356 2522 \n",
"L 3381 2522 \n",
"L 3381 1997 \n",
"z\n",
"\" id=\"ArialMT-2212\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-2212\"/>\n",
" <use x=\"58.398438\" xlink:href=\"#ArialMT-32\"/>\n",
" <use x=\"114.013672\" xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_2\">\n",
" <g id=\"line2d_33\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"238.710469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_10\">\n",
" <!-- 0 -->\n",
" <g transform=\"translate(40.300313 243.720937)scale(0.14 -0.14)\">\n",
" <use xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_3\">\n",
" <g id=\"line2d_34\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"193.410469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_11\">\n",
" <!-- 20 -->\n",
" <g transform=\"translate(32.515 198.420937)scale(0.14 -0.14)\">\n",
" <use xlink:href=\"#ArialMT-32\"/>\n",
" <use x=\"55.615234\" xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_4\">\n",
" <g id=\"line2d_35\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"148.110469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_12\">\n",
" <!-- 40 -->\n",
" <g transform=\"translate(32.515 153.120937)scale(0.14 -0.14)\">\n",
" <use xlink:href=\"#ArialMT-34\"/>\n",
" <use x=\"55.615234\" xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_5\">\n",
" <g id=\"line2d_36\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"102.810469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_13\">\n",
" <!-- 60 -->\n",
" <g transform=\"translate(32.515 107.820937)scale(0.14 -0.14)\">\n",
" <use xlink:href=\"#ArialMT-36\"/>\n",
" <use x=\"55.615234\" xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_6\">\n",
" <g id=\"line2d_37\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"57.510469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_14\">\n",
" <!-- 80 -->\n",
" <g transform=\"translate(32.515 62.520937)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 1131 2484 \n",
"Q 781 2613 612 2850 \n",
"Q 444 3088 444 3419 \n",
"Q 444 3919 803 4259 \n",
"Q 1163 4600 1759 4600 \n",
"Q 2359 4600 2725 4251 \n",
"Q 3091 3903 3091 3403 \n",
"Q 3091 3084 2923 2848 \n",
"Q 2756 2613 2416 2484 \n",
"Q 2838 2347 3058 2040 \n",
"Q 3278 1734 3278 1309 \n",
"Q 3278 722 2862 322 \n",
"Q 2447 -78 1769 -78 \n",
"Q 1091 -78 675 323 \n",
"Q 259 725 259 1325 \n",
"Q 259 1772 486 2073 \n",
"Q 713 2375 1131 2484 \n",
"z\n",
"M 1019 3438 \n",
"Q 1019 3113 1228 2906 \n",
"Q 1438 2700 1772 2700 \n",
"Q 2097 2700 2305 2904 \n",
"Q 2513 3109 2513 3406 \n",
"Q 2513 3716 2298 3927 \n",
"Q 2084 4138 1766 4138 \n",
"Q 1444 4138 1231 3931 \n",
"Q 1019 3725 1019 3438 \n",
"z\n",
"M 838 1322 \n",
"Q 838 1081 952 856 \n",
"Q 1066 631 1291 507 \n",
"Q 1516 384 1775 384 \n",
"Q 2178 384 2440 643 \n",
"Q 2703 903 2703 1303 \n",
"Q 2703 1709 2433 1975 \n",
"Q 2163 2241 1756 2241 \n",
"Q 1359 2241 1098 1978 \n",
"Q 838 1716 838 1322 \n",
"z\n",
"\" id=\"ArialMT-38\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-38\"/>\n",
" <use x=\"55.615234\" xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_7\">\n",
" <g id=\"line2d_38\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.8;\" x=\"55.085625\" xlink:href=\"#m697adc9c83\" y=\"12.210469\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_15\">\n",
" <!-- 100 -->\n",
" <g transform=\"translate(24.729688 17.220937)scale(0.14 -0.14)\">\n",
" <use xlink:href=\"#ArialMT-31\"/>\n",
" <use x=\"55.615234\" xlink:href=\"#ArialMT-30\"/>\n",
" <use x=\"111.230469\" xlink:href=\"#ArialMT-30\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_8\">\n",
" <g id=\"line2d_39\">\n",
" <defs>\n",
" <path d=\"M 0 0 \n",
"L -2 0 \n",
"\" id=\"m83017e2970\" style=\"stroke:#000000;stroke-width:0.6;\"/>\n",
" </defs>\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"272.685469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_9\">\n",
" <g id=\"line2d_40\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"261.360469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_10\">\n",
" <g id=\"line2d_41\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"250.035469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_11\">\n",
" <g id=\"line2d_42\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"227.385469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_12\">\n",
" <g id=\"line2d_43\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"216.060469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_13\">\n",
" <g id=\"line2d_44\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"204.735469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_14\">\n",
" <g id=\"line2d_45\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"182.085469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_15\">\n",
" <g id=\"line2d_46\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"170.760469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_16\">\n",
" <g id=\"line2d_47\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"159.435469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_17\">\n",
" <g id=\"line2d_48\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"136.785469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_18\">\n",
" <g id=\"line2d_49\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"125.460469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_19\">\n",
" <g id=\"line2d_50\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"114.135469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_20\">\n",
" <g id=\"line2d_51\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"91.485469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_21\">\n",
" <g id=\"line2d_52\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"80.160469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_22\">\n",
" <g id=\"line2d_53\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"68.835469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_23\">\n",
" <g id=\"line2d_54\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"46.185469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_24\">\n",
" <g id=\"line2d_55\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"34.860469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"ytick_25\">\n",
" <g id=\"line2d_56\">\n",
" <g>\n",
" <use style=\"stroke:#000000;stroke-width:0.6;\" x=\"55.085625\" xlink:href=\"#m83017e2970\" y=\"23.535469\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_16\">\n",
" <!-- Energy (eV) -->\n",
" <g transform=\"translate(17.391563 185.456562)rotate(-90)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 506 0 \n",
"L 506 4581 \n",
"L 3819 4581 \n",
"L 3819 4041 \n",
"L 1113 4041 \n",
"L 1113 2638 \n",
"L 3647 2638 \n",
"L 3647 2100 \n",
"L 1113 2100 \n",
"L 1113 541 \n",
"L 3925 541 \n",
"L 3925 0 \n",
"L 506 0 \n",
"z\n",
"\" id=\"ArialMT-45\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 422 0 \n",
"L 422 3319 \n",
"L 928 3319 \n",
"L 928 2847 \n",
"Q 1294 3394 1984 3394 \n",
"Q 2284 3394 2536 3286 \n",
"Q 2788 3178 2913 3003 \n",
"Q 3038 2828 3088 2588 \n",
"Q 3119 2431 3119 2041 \n",
"L 3119 0 \n",
"L 2556 0 \n",
"L 2556 2019 \n",
"Q 2556 2363 2490 2533 \n",
"Q 2425 2703 2258 2804 \n",
"Q 2091 2906 1866 2906 \n",
"Q 1506 2906 1245 2678 \n",
"Q 984 2450 984 1813 \n",
"L 984 0 \n",
"L 422 0 \n",
"z\n",
"\" id=\"ArialMT-6e\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 2694 1069 \n",
"L 3275 997 \n",
"Q 3138 488 2766 206 \n",
"Q 2394 -75 1816 -75 \n",
"Q 1088 -75 661 373 \n",
"Q 234 822 234 1631 \n",
"Q 234 2469 665 2931 \n",
"Q 1097 3394 1784 3394 \n",
"Q 2450 3394 2872 2941 \n",
"Q 3294 2488 3294 1666 \n",
"Q 3294 1616 3291 1516 \n",
"L 816 1516 \n",
"Q 847 969 1125 678 \n",
"Q 1403 388 1819 388 \n",
"Q 2128 388 2347 550 \n",
"Q 2566 713 2694 1069 \n",
"z\n",
"M 847 1978 \n",
"L 2700 1978 \n",
"Q 2663 2397 2488 2606 \n",
"Q 2219 2931 1791 2931 \n",
"Q 1403 2931 1139 2672 \n",
"Q 875 2413 847 1978 \n",
"z\n",
"\" id=\"ArialMT-65\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 416 0 \n",
"L 416 3319 \n",
"L 922 3319 \n",
"L 922 2816 \n",
"Q 1116 3169 1280 3281 \n",
"Q 1444 3394 1641 3394 \n",
"Q 1925 3394 2219 3213 \n",
"L 2025 2691 \n",
"Q 1819 2813 1613 2813 \n",
"Q 1428 2813 1281 2702 \n",
"Q 1134 2591 1072 2394 \n",
"Q 978 2094 978 1738 \n",
"L 978 0 \n",
"L 416 0 \n",
"z\n",
"\" id=\"ArialMT-72\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 319 -275 \n",
"L 866 -356 \n",
"Q 900 -609 1056 -725 \n",
"Q 1266 -881 1628 -881 \n",
"Q 2019 -881 2231 -725 \n",
"Q 2444 -569 2519 -288 \n",
"Q 2563 -116 2559 434 \n",
"Q 2191 0 1641 0 \n",
"Q 956 0 581 494 \n",
"Q 206 988 206 1678 \n",
"Q 206 2153 378 2554 \n",
"Q 550 2956 876 3175 \n",
"Q 1203 3394 1644 3394 \n",
"Q 2231 3394 2613 2919 \n",
"L 2613 3319 \n",
"L 3131 3319 \n",
"L 3131 450 \n",
"Q 3131 -325 2973 -648 \n",
"Q 2816 -972 2473 -1159 \n",
"Q 2131 -1347 1631 -1347 \n",
"Q 1038 -1347 672 -1080 \n",
"Q 306 -813 319 -275 \n",
"z\n",
"M 784 1719 \n",
"Q 784 1066 1043 766 \n",
"Q 1303 466 1694 466 \n",
"Q 2081 466 2343 764 \n",
"Q 2606 1063 2606 1700 \n",
"Q 2606 2309 2336 2618 \n",
"Q 2066 2928 1684 2928 \n",
"Q 1309 2928 1046 2623 \n",
"Q 784 2319 784 1719 \n",
"z\n",
"\" id=\"ArialMT-67\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 397 -1278 \n",
"L 334 -750 \n",
"Q 519 -800 656 -800 \n",
"Q 844 -800 956 -737 \n",
"Q 1069 -675 1141 -563 \n",
"Q 1194 -478 1313 -144 \n",
"Q 1328 -97 1363 -6 \n",
"L 103 3319 \n",
"L 709 3319 \n",
"L 1400 1397 \n",
"Q 1534 1031 1641 628 \n",
"Q 1738 1016 1872 1384 \n",
"L 2581 3319 \n",
"L 3144 3319 \n",
"L 1881 -56 \n",
"Q 1678 -603 1566 -809 \n",
"Q 1416 -1088 1222 -1217 \n",
"Q 1028 -1347 759 -1347 \n",
"Q 597 -1347 397 -1278 \n",
"z\n",
"\" id=\"ArialMT-79\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 1803 0 \n",
"L 28 4581 \n",
"L 684 4581 \n",
"L 1875 1253 \n",
"Q 2019 853 2116 503 \n",
"Q 2222 878 2363 1253 \n",
"L 3600 4581 \n",
"L 4219 4581 \n",
"L 2425 0 \n",
"L 1803 0 \n",
"z\n",
"\" id=\"ArialMT-56\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use xlink:href=\"#ArialMT-45\"/>\n",
" <use x=\"66.699219\" xlink:href=\"#ArialMT-6e\"/>\n",
" <use x=\"122.314453\" xlink:href=\"#ArialMT-65\"/>\n",
" <use x=\"177.929688\" xlink:href=\"#ArialMT-72\"/>\n",
" <use x=\"211.230469\" xlink:href=\"#ArialMT-67\"/>\n",
" <use x=\"266.845703\" xlink:href=\"#ArialMT-79\"/>\n",
" <use x=\"316.845703\" xlink:href=\"#ArialMT-20\"/>\n",
" <use x=\"344.628906\" xlink:href=\"#ArialMT-28\"/>\n",
" <use x=\"377.929688\" xlink:href=\"#ArialMT-65\"/>\n",
" <use x=\"433.544922\" xlink:href=\"#ArialMT-56\"/>\n",
" <use x=\"500.244141\" xlink:href=\"#ArialMT-29\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <g id=\"line2d_57\">\n",
" <path clip-path=\"url(#p5854658f32)\" d=\"M 61.595625 11.915239 \n",
"L 62.702325 55.836101 \n",
"L 63.743925 88.677921 \n",
"L 64.785525 114.566814 \n",
"L 65.762025 133.642472 \n",
"L 66.803625 149.642437 \n",
"L 67.910325 163.104626 \n",
"L 69.147225 175.480429 \n",
"L 70.384125 185.747626 \n",
"L 71.621025 194.22041 \n",
"L 72.857925 201.204537 \n",
"L 74.159925 207.266803 \n",
"L 75.527025 212.558218 \n",
"L 76.894125 216.979535 \n",
"L 78.261225 220.675678 \n",
"L 79.693425 223.908629 \n",
"L 81.125625 226.600333 \n",
"L 82.622925 228.947152 \n",
"L 84.120225 230.894521 \n",
"L 85.682625 232.574023 \n",
"L 87.310125 234.003457 \n",
"L 89.067825 235.245115 \n",
"L 90.890625 236.258364 \n",
"L 92.843625 237.090496 \n",
"L 94.991925 237.758728 \n",
"L 97.335525 238.2511 \n",
"L 99.939525 238.569739 \n",
"L 102.934125 238.706986 \n",
"L 106.449525 238.635444 \n",
"L 110.615925 238.320685 \n",
"L 115.889025 237.689606 \n",
"L 123.310425 236.558658 \n",
"L 160.222125 230.63606 \n",
"L 171.809925 229.153351 \n",
"L 183.723225 227.855493 \n",
"L 196.287525 226.712339 \n",
"L 209.893425 225.700718 \n",
"L 224.866425 224.814572 \n",
"L 241.662225 224.048063 \n",
"L 260.996925 223.394578 \n",
"L 283.847025 222.852181 \n",
"L 311.970225 222.416057 \n",
"L 348.816825 222.079703 \n",
"L 402.198825 221.833252 \n",
"L 445.620525 221.7287 \n",
"L 445.620525 221.7287 \n",
"\" style=\"fill:none;stroke:#1f77b4;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_58\">\n",
" <path clip-path=\"url(#p5854658f32)\" d=\"M 90.956412 -1 \n",
"L 92.518125 36.628833 \n",
"L 94.080525 68.879961 \n",
"L 95.642925 96.477643 \n",
"L 97.140225 119.133132 \n",
"L 98.637525 138.587378 \n",
"L 100.134825 155.257471 \n",
"L 101.632125 169.520071 \n",
"L 103.129425 181.694074 \n",
"L 104.626725 192.058346 \n",
"L 106.124025 200.856025 \n",
"L 107.556225 207.995184 \n",
"L 108.988425 214.052203 \n",
"L 110.420625 219.161026 \n",
"L 111.852825 223.446732 \n",
"L 113.219925 226.863492 \n",
"L 114.587025 229.705624 \n",
"L 115.954125 232.043055 \n",
"L 117.321225 233.937532 \n",
"L 118.688325 235.445271 \n",
"L 120.055425 236.612989 \n",
"L 121.422525 237.484996 \n",
"L 122.789625 238.09795 \n",
"L 124.221825 238.499148 \n",
"L 125.719125 238.691128 \n",
"L 127.346625 238.674763 \n",
"L 129.169425 238.424044 \n",
"L 131.187525 237.912915 \n",
"L 133.531125 237.077914 \n",
"L 136.330425 235.829735 \n",
"L 139.845825 234.005215 \n",
"L 145.184025 230.955382 \n",
"L 157.097325 224.101577 \n",
"L 163.086525 220.948922 \n",
"L 168.750225 218.216929 \n",
"L 174.348825 215.761421 \n",
"L 180.077625 213.493479 \n",
"L 185.936625 211.41345 \n",
"L 192.056025 209.47663 \n",
"L 198.500925 207.670172 \n",
"L 205.336425 205.986542 \n",
"L 212.627625 204.423182 \n",
"L 220.374525 202.992255 \n",
"L 228.707325 201.681863 \n",
"L 237.756225 200.486931 \n",
"L 247.716525 199.39989 \n",
"L 258.783525 198.419751 \n",
"L 271.282725 197.540397 \n",
"L 285.669825 196.757226 \n",
"L 302.400525 196.075554 \n",
"L 322.190925 195.498828 \n",
"L 346.212825 195.029777 \n",
"L 377.395725 194.655771 \n",
"L 424.332825 194.337452 \n",
"L 445.620525 194.236874 \n",
"L 445.620525 194.236874 \n",
"\" style=\"fill:none;stroke:#ff7f0e;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_59\">\n",
" <path clip-path=\"url(#p5854658f32)\" d=\"M 92.547659 -1 \n",
"L 94.015425 34.048457 \n",
"L 95.512725 64.717815 \n",
"L 97.010025 90.98714 \n",
"L 98.507325 113.505216 \n",
"L 100.004625 132.804443 \n",
"L 101.501925 149.35116 \n",
"L 102.999225 163.536303 \n",
"L 104.496525 175.686755 \n",
"L 105.993825 186.088896 \n",
"L 107.491125 194.977788 \n",
"L 108.988425 202.565609 \n",
"L 110.485725 209.023424 \n",
"L 111.983025 214.508433 \n",
"L 113.480325 219.147606 \n",
"L 114.977625 223.057758 \n",
"L 116.409825 226.204265 \n",
"L 117.907125 228.957127 \n",
"L 119.339325 231.144177 \n",
"L 120.836625 233.026923 \n",
"L 122.333925 234.553509 \n",
"L 123.831225 235.772583 \n",
"L 125.393625 236.764368 \n",
"L 127.021125 237.536997 \n",
"L 128.778825 238.120668 \n",
"L 130.666725 238.505648 \n",
"L 132.684825 238.69104 \n",
"L 134.963325 238.675701 \n",
"L 137.567325 238.431599 \n",
"L 140.627025 237.915959 \n",
"L 144.402825 237.044084 \n",
"L 149.415525 235.643336 \n",
"L 158.985225 232.684061 \n",
"L 169.336125 229.575486 \n",
"L 177.473625 227.368342 \n",
"L 185.350725 225.463392 \n",
"L 193.227825 223.78857 \n",
"L 201.300225 222.302262 \n",
"L 209.698125 220.984454 \n",
"L 218.616825 219.811559 \n",
"L 228.316725 218.763284 \n",
"L 238.993125 217.836692 \n",
"L 251.036625 217.019583 \n",
"L 264.902925 216.307415 \n",
"L 281.243025 215.697459 \n",
"L 300.838125 215.195986 \n",
"L 325.185525 214.80538 \n",
"L 358.581825 214.50844 \n",
"L 416.911425 214.245686 \n",
"L 445.620525 214.157427 \n",
"L 445.620525 214.157427 \n",
"\" style=\"fill:none;stroke:#2ca02c;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_60\">\n",
" <path clip-path=\"url(#p5854658f32)\" d=\"M 94.928585 -1 \n",
"L 96.424125 32.264258 \n",
"L 97.986525 62.057836 \n",
"L 99.548925 87.567286 \n",
"L 101.111325 109.422288 \n",
"L 102.673725 128.176302 \n",
"L 104.236125 144.271446 \n",
"L 105.798525 158.102163 \n",
"L 107.360925 169.983096 \n",
"L 108.923325 180.198106 \n",
"L 110.485725 188.97504 \n",
"L 112.048125 196.52084 \n",
"L 113.610525 203.002484 \n",
"L 115.172925 208.571839 \n",
"L 116.735325 213.352197 \n",
"L 118.297725 217.455259 \n",
"L 119.925225 221.107306 \n",
"L 121.552725 224.215576 \n",
"L 123.180225 226.855415 \n",
"L 124.872825 229.175543 \n",
"L 126.565425 231.122295 \n",
"L 128.323125 232.80628 \n",
"L 130.145925 234.240784 \n",
"L 132.033825 235.441927 \n",
"L 133.986825 236.425191 \n",
"L 136.070025 237.229255 \n",
"L 138.348525 237.867786 \n",
"L 140.822325 238.327821 \n",
"L 143.621625 238.615197 \n",
"L 146.811525 238.710351 \n",
"L 150.522225 238.5919 \n",
"L 155.014125 238.219629 \n",
"L 160.808025 237.505303 \n",
"L 169.531425 236.181192 \n",
"L 188.996325 233.184723 \n",
"L 199.151925 231.882918 \n",
"L 209.307525 230.807265 \n",
"L 220.049025 229.897421 \n",
"L 231.897225 229.122856 \n",
"L 245.438025 228.466353 \n",
"L 261.452625 227.919274 \n",
"L 280.722225 227.491128 \n",
"L 305.004525 227.185229 \n",
"L 340.939725 226.978047 \n",
"L 421.273125 226.793236 \n",
"L 445.620525 226.756175 \n",
"L 445.620525 226.756175 \n",
"\" style=\"fill:none;stroke:#d62728;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"patch_3\">\n",
" <path d=\"M 55.085625 284.010469 \n",
"L 55.085625 12.210469 \n",
"\" style=\"fill:none;stroke:#000000;stroke-linecap:square;stroke-linejoin:miter;stroke-width:0.8;\"/>\n",
" </g>\n",
" <g id=\"patch_4\">\n",
" <path d=\"M 445.685625 284.010469 \n",
"L 445.685625 12.210469 \n",
"\" style=\"fill:none;stroke:#000000;stroke-linecap:square;stroke-linejoin:miter;stroke-width:0.8;\"/>\n",
" </g>\n",
" <g id=\"patch_5\">\n",
" <path d=\"M 55.085625 284.010469 \n",
"L 445.685625 284.010469 \n",
"\" style=\"fill:none;stroke:#000000;stroke-linecap:square;stroke-linejoin:miter;stroke-width:0.8;\"/>\n",
" </g>\n",
" <g id=\"patch_6\">\n",
" <path d=\"M 55.085625 12.210469 \n",
"L 445.685625 12.210469 \n",
"\" style=\"fill:none;stroke:#000000;stroke-linecap:square;stroke-linejoin:miter;stroke-width:0.8;\"/>\n",
" </g>\n",
" <g id=\"text_17\">\n",
" <!-- $d_\\mathrm{H_2}$ = 0.744 $\\mathrm{\\AA}$ -->\n",
" <g transform=\"translate(211.325625 34.860469)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 628 4666 \n",
"L 1259 4666 \n",
"L 1259 2753 \n",
"L 3553 2753 \n",
"L 3553 4666 \n",
"L 4184 4666 \n",
"L 4184 0 \n",
"L 3553 0 \n",
"L 3553 2222 \n",
"L 1259 2222 \n",
"L 1259 0 \n",
"L 628 0 \n",
"L 628 4666 \n",
"z\n",
"\" id=\"DejaVuSans-48\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 1228 531 \n",
"L 3431 531 \n",
"L 3431 0 \n",
"L 469 0 \n",
"L 469 531 \n",
"Q 828 903 1448 1529 \n",
"Q 2069 2156 2228 2338 \n",
"Q 2531 2678 2651 2914 \n",
"Q 2772 3150 2772 3378 \n",
"Q 2772 3750 2511 3984 \n",
"Q 2250 4219 1831 4219 \n",
"Q 1534 4219 1204 4116 \n",
"Q 875 4013 500 3803 \n",
"L 500 4441 \n",
"Q 881 4594 1212 4672 \n",
"Q 1544 4750 1819 4750 \n",
"Q 2544 4750 2975 4387 \n",
"Q 3406 4025 3406 3419 \n",
"Q 3406 3131 3298 2873 \n",
"Q 3191 2616 2906 2266 \n",
"Q 2828 2175 2409 1742 \n",
"Q 1991 1309 1228 531 \n",
"z\n",
"\" id=\"DejaVuSans-32\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 3381 2694 \n",
"L 356 2694 \n",
"L 356 3219 \n",
"L 3381 3219 \n",
"L 3381 2694 \n",
"z\n",
"M 3381 1303 \n",
"L 356 1303 \n",
"L 356 1828 \n",
"L 3381 1828 \n",
"L 3381 1303 \n",
"z\n",
"\" id=\"ArialMT-3d\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 581 0 \n",
"L 581 641 \n",
"L 1222 641 \n",
"L 1222 0 \n",
"L 581 0 \n",
"z\n",
"\" id=\"ArialMT-2e\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 303 3981 \n",
"L 303 4522 \n",
"L 3269 4522 \n",
"L 3269 4084 \n",
"Q 2831 3619 2401 2847 \n",
"Q 1972 2075 1738 1259 \n",
"Q 1569 684 1522 0 \n",
"L 944 0 \n",
"Q 953 541 1156 1306 \n",
"Q 1359 2072 1739 2783 \n",
"Q 2119 3494 2547 3981 \n",
"L 303 3981 \n",
"z\n",
"\" id=\"ArialMT-37\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.171875)\" xlink:href=\"#DejaVuSans-Oblique-64\"/>\n",
" <use transform=\"translate(63.476562 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-48\"/>\n",
" <use transform=\"translate(116.783203 -27.71875)scale(0.49)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" <use transform=\"translate(152.606934 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(180.390137 0.171875)\" xlink:href=\"#ArialMT-3d\"/>\n",
" <use transform=\"translate(238.788574 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(266.571777 0.171875)\" xlink:href=\"#ArialMT-30\"/>\n",
" <use transform=\"translate(322.187012 0.171875)\" xlink:href=\"#ArialMT-2e\"/>\n",
" <use transform=\"translate(349.970215 0.171875)\" xlink:href=\"#ArialMT-37\"/>\n",
" <use transform=\"translate(405.585449 0.171875)\" xlink:href=\"#ArialMT-34\"/>\n",
" <use transform=\"translate(461.200684 0.171875)\" xlink:href=\"#ArialMT-34\"/>\n",
" <use transform=\"translate(516.815918 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(544.599121 0.171875)\" xlink:href=\"#DejaVuSans-c5\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_18\">\n",
" <!-- $d_\\mathrm{N_2}$ = 1.095 $\\mathrm{\\AA}$ -->\n",
" <g transform=\"translate(211.325625 57.510469)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 628 4666 \n",
"L 1478 4666 \n",
"L 3547 763 \n",
"L 3547 4666 \n",
"L 4159 4666 \n",
"L 4159 0 \n",
"L 3309 0 \n",
"L 1241 3903 \n",
"L 1241 0 \n",
"L 628 0 \n",
"L 628 4666 \n",
"z\n",
"\" id=\"DejaVuSans-4e\" transform=\"scale(0.015625)\"/>\n",
" <path d=\"M 350 1059 \n",
"L 891 1109 \n",
"Q 959 728 1153 556 \n",
"Q 1347 384 1650 384 \n",
"Q 1909 384 2104 503 \n",
"Q 2300 622 2425 820 \n",
"Q 2550 1019 2634 1356 \n",
"Q 2719 1694 2719 2044 \n",
"Q 2719 2081 2716 2156 \n",
"Q 2547 1888 2255 1720 \n",
"Q 1963 1553 1622 1553 \n",
"Q 1053 1553 659 1965 \n",
"Q 266 2378 266 3053 \n",
"Q 266 3750 677 4175 \n",
"Q 1088 4600 1706 4600 \n",
"Q 2153 4600 2523 4359 \n",
"Q 2894 4119 3086 3673 \n",
"Q 3278 3228 3278 2384 \n",
"Q 3278 1506 3087 986 \n",
"Q 2897 466 2520 194 \n",
"Q 2144 -78 1638 -78 \n",
"Q 1100 -78 759 220 \n",
"Q 419 519 350 1059 \n",
"z\n",
"M 2653 3081 \n",
"Q 2653 3566 2395 3850 \n",
"Q 2138 4134 1775 4134 \n",
"Q 1400 4134 1122 3828 \n",
"Q 844 3522 844 3034 \n",
"Q 844 2597 1108 2323 \n",
"Q 1372 2050 1759 2050 \n",
"Q 2150 2050 2401 2323 \n",
"Q 2653 2597 2653 3081 \n",
"z\n",
"\" id=\"ArialMT-39\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.171875)\" xlink:href=\"#DejaVuSans-Oblique-64\"/>\n",
" <use transform=\"translate(63.476562 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-4e\"/>\n",
" <use transform=\"translate(116.509766 -27.71875)scale(0.49)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" <use transform=\"translate(152.333496 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(180.116699 0.171875)\" xlink:href=\"#ArialMT-3d\"/>\n",
" <use transform=\"translate(238.515137 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(266.29834 0.171875)\" xlink:href=\"#ArialMT-31\"/>\n",
" <use transform=\"translate(321.913574 0.171875)\" xlink:href=\"#ArialMT-2e\"/>\n",
" <use transform=\"translate(349.696777 0.171875)\" xlink:href=\"#ArialMT-30\"/>\n",
" <use transform=\"translate(405.312012 0.171875)\" xlink:href=\"#ArialMT-39\"/>\n",
" <use transform=\"translate(460.927246 0.171875)\" xlink:href=\"#ArialMT-35\"/>\n",
" <use transform=\"translate(516.54248 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(544.325684 0.171875)\" xlink:href=\"#DejaVuSans-c5\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_19\">\n",
" <!-- $d_\\mathrm{O_2}$ = 1.207 $\\mathrm{\\AA}$ -->\n",
" <g transform=\"translate(211.325625 80.160469)scale(0.14 -0.14)\">\n",
" <use transform=\"translate(0 0.171875)\" xlink:href=\"#DejaVuSans-Oblique-64\"/>\n",
" <use transform=\"translate(63.476562 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-4f\"/>\n",
" <use transform=\"translate(119.244141 -27.71875)scale(0.49)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" <use transform=\"translate(155.067871 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(182.851074 0.171875)\" xlink:href=\"#ArialMT-3d\"/>\n",
" <use transform=\"translate(241.249512 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(269.032715 0.171875)\" xlink:href=\"#ArialMT-31\"/>\n",
" <use transform=\"translate(324.647949 0.171875)\" xlink:href=\"#ArialMT-2e\"/>\n",
" <use transform=\"translate(352.431152 0.171875)\" xlink:href=\"#ArialMT-32\"/>\n",
" <use transform=\"translate(408.046387 0.171875)\" xlink:href=\"#ArialMT-30\"/>\n",
" <use transform=\"translate(463.661621 0.171875)\" xlink:href=\"#ArialMT-37\"/>\n",
" <use transform=\"translate(519.276855 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(547.060059 0.171875)\" xlink:href=\"#DejaVuSans-c5\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"text_20\">\n",
" <!-- $d_\\mathrm{F_2}$ = 1.407 $\\mathrm{\\AA}$ -->\n",
" <g transform=\"translate(211.325625 102.810469)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 628 4666 \n",
"L 3309 4666 \n",
"L 3309 4134 \n",
"L 1259 4134 \n",
"L 1259 2759 \n",
"L 3109 2759 \n",
"L 3109 2228 \n",
"L 1259 2228 \n",
"L 1259 0 \n",
"L 628 0 \n",
"L 628 4666 \n",
"z\n",
"\" id=\"DejaVuSans-46\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.171875)\" xlink:href=\"#DejaVuSans-Oblique-64\"/>\n",
" <use transform=\"translate(63.476562 -16.234375)scale(0.7)\" xlink:href=\"#DejaVuSans-46\"/>\n",
" <use transform=\"translate(104.410156 -27.71875)scale(0.49)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" <use transform=\"translate(140.233887 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(168.01709 0.171875)\" xlink:href=\"#ArialMT-3d\"/>\n",
" <use transform=\"translate(226.415527 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(254.19873 0.171875)\" xlink:href=\"#ArialMT-31\"/>\n",
" <use transform=\"translate(309.813965 0.171875)\" xlink:href=\"#ArialMT-2e\"/>\n",
" <use transform=\"translate(337.597168 0.171875)\" xlink:href=\"#ArialMT-34\"/>\n",
" <use transform=\"translate(393.212402 0.171875)\" xlink:href=\"#ArialMT-30\"/>\n",
" <use transform=\"translate(448.827637 0.171875)\" xlink:href=\"#ArialMT-37\"/>\n",
" <use transform=\"translate(504.442871 0.171875)\" xlink:href=\"#ArialMT-20\"/>\n",
" <use transform=\"translate(532.226074 0.171875)\" xlink:href=\"#DejaVuSans-c5\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"legend_1\">\n",
" <g id=\"patch_7\">\n",
" <path d=\"M 373.305625 102.624219 \n",
"L 435.885625 102.624219 \n",
"Q 438.685625 102.624219 438.685625 99.824219 \n",
"L 438.685625 22.010469 \n",
"Q 438.685625 19.210469 435.885625 19.210469 \n",
"L 373.305625 19.210469 \n",
"Q 370.505625 19.210469 370.505625 22.010469 \n",
"L 370.505625 99.824219 \n",
"Q 370.505625 102.624219 373.305625 102.624219 \n",
"z\n",
"\" style=\"fill:#ffffff;opacity:0.8;stroke:#cccccc;stroke-linejoin:miter;\"/>\n",
" </g>\n",
" <g id=\"line2d_61\">\n",
" <path d=\"M 376.105625 29.931406 \n",
"L 404.105625 29.931406 \n",
"\" style=\"fill:none;stroke:#1f77b4;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_62\"/>\n",
" <g id=\"text_21\">\n",
" <!-- H$_2$ -->\n",
" <g transform=\"translate(415.305625 34.831406)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 513 0 \n",
"L 513 4581 \n",
"L 1119 4581 \n",
"L 1119 2700 \n",
"L 3500 2700 \n",
"L 3500 4581 \n",
"L 4106 4581 \n",
"L 4106 0 \n",
"L 3500 0 \n",
"L 3500 2159 \n",
"L 1119 2159 \n",
"L 1119 0 \n",
"L 513 0 \n",
"z\n",
"\" id=\"ArialMT-48\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.421875)\" xlink:href=\"#ArialMT-48\"/>\n",
" <use transform=\"translate(73.173828 -15.984375)scale(0.7)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"line2d_63\">\n",
" <path d=\"M 376.105625 49.734844 \n",
"L 404.105625 49.734844 \n",
"\" style=\"fill:none;stroke:#ff7f0e;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_64\"/>\n",
" <g id=\"text_22\">\n",
" <!-- N$_2$ -->\n",
" <g transform=\"translate(415.305625 54.634844)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 488 0 \n",
"L 488 4581 \n",
"L 1109 4581 \n",
"L 3516 984 \n",
"L 3516 4581 \n",
"L 4097 4581 \n",
"L 4097 0 \n",
"L 3475 0 \n",
"L 1069 3600 \n",
"L 1069 0 \n",
"L 488 0 \n",
"z\n",
"\" id=\"ArialMT-4e\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.421875)\" xlink:href=\"#ArialMT-4e\"/>\n",
" <use transform=\"translate(73.173828 -15.984375)scale(0.7)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"line2d_65\">\n",
" <path d=\"M 376.105625 69.538281 \n",
"L 404.105625 69.538281 \n",
"\" style=\"fill:none;stroke:#2ca02c;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_66\"/>\n",
" <g id=\"text_23\">\n",
" <!-- O$_2$ -->\n",
" <g transform=\"translate(415.305625 74.438281)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 309 2231 \n",
"Q 309 3372 921 4017 \n",
"Q 1534 4663 2503 4663 \n",
"Q 3138 4663 3647 4359 \n",
"Q 4156 4056 4423 3514 \n",
"Q 4691 2972 4691 2284 \n",
"Q 4691 1588 4409 1038 \n",
"Q 4128 488 3612 205 \n",
"Q 3097 -78 2500 -78 \n",
"Q 1853 -78 1343 234 \n",
"Q 834 547 571 1087 \n",
"Q 309 1628 309 2231 \n",
"z\n",
"M 934 2222 \n",
"Q 934 1394 1379 917 \n",
"Q 1825 441 2497 441 \n",
"Q 3181 441 3623 922 \n",
"Q 4066 1403 4066 2288 \n",
"Q 4066 2847 3877 3264 \n",
"Q 3688 3681 3323 3911 \n",
"Q 2959 4141 2506 4141 \n",
"Q 1863 4141 1398 3698 \n",
"Q 934 3256 934 2222 \n",
"z\n",
"\" id=\"ArialMT-4f\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.140625)\" xlink:href=\"#ArialMT-4f\"/>\n",
" <use transform=\"translate(78.740234 -16.265625)scale(0.7)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" </g>\n",
" </g>\n",
" <g id=\"line2d_67\">\n",
" <path d=\"M 376.105625 89.341719 \n",
"L 404.105625 89.341719 \n",
"\" style=\"fill:none;stroke:#d62728;stroke-linecap:square;stroke-width:1.5;\"/>\n",
" </g>\n",
" <g id=\"line2d_68\"/>\n",
" <g id=\"text_24\">\n",
" <!-- F$_2$ -->\n",
" <g transform=\"translate(415.305625 94.241719)scale(0.14 -0.14)\">\n",
" <defs>\n",
" <path d=\"M 525 0 \n",
"L 525 4581 \n",
"L 3616 4581 \n",
"L 3616 4041 \n",
"L 1131 4041 \n",
"L 1131 2622 \n",
"L 3281 2622 \n",
"L 3281 2081 \n",
"L 1131 2081 \n",
"L 1131 0 \n",
"L 525 0 \n",
"z\n",
"\" id=\"ArialMT-46\" transform=\"scale(0.015625)\"/>\n",
" </defs>\n",
" <use transform=\"translate(0 0.421875)\" xlink:href=\"#ArialMT-46\"/>\n",
" <use transform=\"translate(62.041016 -15.984375)scale(0.7)\" xlink:href=\"#DejaVuSans-32\"/>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" </g>\n",
" <defs>\n",
" <clipPath id=\"p5854658f32\">\n",
" <rect height=\"271.8\" width=\"390.6\" x=\"55.085625\" y=\"12.210469\"/>\n",
" </clipPath>\n",
" </defs>\n",
"</svg>\n"
],
"text/plain": [
"<Figure size 504x360 with 1 Axes>"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"%config InlineBackend.figure_format = \"svg\"\n",
"import matplotlib.pyplot as plt\n",
"from scipy.interpolate import interp1d\n",
"\n",
"d_new = np.arange(0.1, 6, 0.001)\n",
"\n",
"plt.rc(\"font\", family=\"Arial\", size=14)\n",
"plt.figure(figsize=(7, 5), facecolor=\"w\")\n",
"plt.xlabel(r\"$d_\\mathrm{O-O}$ ($\\mathrm{\\AA}$)\")\n",
"plt.ylabel(\"Energy (eV)\")\n",
"\n",
"y_text = 90\n",
"for mol in molecules:\n",
" bond_lengths = np.array([row.bond_length for row in db.select(formula=mol)])\n",
" energies = np.array([row.energy for row in db.select(formula=mol)])\n",
"\n",
" e_new = interp1d(bond_lengths, energies, \"cubic\")(d_new)\n",
" d_min = d_new[e_new.argmin()]\n",
" e_min = e_new.min()\n",
"\n",
" plt.plot(d_new, e_new - e_min, \"-\", label=f\"{mol[0]}$_2$\")\n",
" plt.text(2.4, y_text, f\"$d_\\mathrm{{{mol[0]}_2}}$ = {d_min:.3f} $\\mathrm{{\\AA}}$\")\n",
" y_text -= 10\n",
"\n",
"plt.xlim(0, 6)\n",
"plt.ylim(-20, 100)\n",
"plt.minorticks_on()\n",
"plt.legend()\n",
"plt.show()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Comparison to experiment\n",
"|molecule |experiment |psi4 (b3lyp) |\n",
"|--------------|----------------|----------------|\n",
"|$\\mathrm{H_2}$|0.741 $\\text{Å}$|0.744 $\\text{Å}$|\n",
"|$\\mathrm{N_2}$|1.098 $\\text{Å}$|1.095 $\\text{Å}$|\n",
"|$\\mathrm{O_2}$|1.208 $\\text{Å}$|1.207 $\\text{Å}$|\n",
"|$\\mathrm{F_2}$|1.412 $\\text{Å}$|1.407 $\\text{Å}$|"
]
}
],
"metadata": {
"interpreter": {
"hash": "99c2c5500db4a5460ef44313efd0561cfb7174b7f4846bd79f906305233afd20"
},
"kernelspec": {
"display_name": "psi4",
"language": "python",
"name": "psi4"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.9.7"
}
},
"nbformat": 4,
"nbformat_minor": 4
}
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment