diff --git a/compressed_sensing.ipynb b/compressed_sensing.ipynb
index c5fc700e9cdf97ce1af5cb491c17898a2952b3c9..c3edc0c23b9c601e24ca1347827af4026559a9ed 100644
--- a/compressed_sensing.ipynb
+++ b/compressed_sensing.ipynb
@@ -80,14 +80,353 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 1,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-12-09T21:31:49.230962Z",
- "start_time": "2020-12-09T21:31:47.034743Z"
+ "end_time": "2021-01-15T11:11:34.378058Z",
+ "start_time": "2021-01-15T11:11:33.466666Z"
}
},
- "outputs": [],
+ "outputs": [
+ {
+ "name": "stderr",
+ "output_type": "stream",
+ "text": [
+ "\n",
+ "Bad key \"text.kerning_factor\" on line 4 in\n",
+ "/home/sbailo/anaconda3/envs/analytics/lib/python3.7/site-packages/matplotlib/mpl-data/stylelib/_classic_test_patch.mplstyle.\n",
+ "You probably need to get an updated matplotlibrc file from\n",
+ "http://github.com/matplotlib/matplotlib/blob/master/matplotlibrc.template\n",
+ "or from the matplotlib source distribution\n"
+ ]
+ },
+ {
+ "data": {
+ "application/vnd.jupyter.widget-view+json": {
+ "model_id": "e7dee9ace139439f8d18a2c2545ac652",
+ "version_major": 2,
+ "version_minor": 0
+ },
+ "text/plain": [
+ "_ColormakerRegistry()"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "text/html": [
+ "\n",
+ " <div class=\"bk-root\">\n",
+ " <a href=\"https://bokeh.pydata.org\" target=\"_blank\" class=\"bk-logo bk-logo-small bk-logo-notebook\"></a>\n",
+ " <span id=\"1001\">Loading BokehJS ...</span>\n",
+ " </div>"
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ },
+ {
+ "data": {
+ "application/javascript": [
+ "\n",
+ "(function(root) {\n",
+ " function now() {\n",
+ " return new Date();\n",
+ " }\n",
+ "\n",
+ " var force = true;\n",
+ "\n",
+ " if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n",
+ " root._bokeh_onload_callbacks = [];\n",
+ " root._bokeh_is_loading = undefined;\n",
+ " }\n",
+ "\n",
+ " var JS_MIME_TYPE = 'application/javascript';\n",
+ " var HTML_MIME_TYPE = 'text/html';\n",
+ " var EXEC_MIME_TYPE = 'application/vnd.bokehjs_exec.v0+json';\n",
+ " var CLASS_NAME = 'output_bokeh rendered_html';\n",
+ "\n",
+ " /**\n",
+ " * Render data to the DOM node\n",
+ " */\n",
+ " function render(props, node) {\n",
+ " var script = document.createElement(\"script\");\n",
+ " node.appendChild(script);\n",
+ " }\n",
+ "\n",
+ " /**\n",
+ " * Handle when an output is cleared or removed\n",
+ " */\n",
+ " function handleClearOutput(event, handle) {\n",
+ " var cell = handle.cell;\n",
+ "\n",
+ " var id = cell.output_area._bokeh_element_id;\n",
+ " var server_id = cell.output_area._bokeh_server_id;\n",
+ " // Clean up Bokeh references\n",
+ " if (id != null && id in Bokeh.index) {\n",
+ " Bokeh.index[id].model.document.clear();\n",
+ " delete Bokeh.index[id];\n",
+ " }\n",
+ "\n",
+ " if (server_id !== undefined) {\n",
+ " // Clean up Bokeh references\n",
+ " var cmd = \"from bokeh.io.state import curstate; print(curstate().uuid_to_server['\" + server_id + \"'].get_sessions()[0].document.roots[0]._id)\";\n",
+ " cell.notebook.kernel.execute(cmd, {\n",
+ " iopub: {\n",
+ " output: function(msg) {\n",
+ " var id = msg.content.text.trim();\n",
+ " if (id in Bokeh.index) {\n",
+ " Bokeh.index[id].model.document.clear();\n",
+ " delete Bokeh.index[id];\n",
+ " }\n",
+ " }\n",
+ " }\n",
+ " });\n",
+ " // Destroy server and session\n",
+ " var cmd = \"import bokeh.io.notebook as ion; ion.destroy_server('\" + server_id + \"')\";\n",
+ " cell.notebook.kernel.execute(cmd);\n",
+ " }\n",
+ " }\n",
+ "\n",
+ " /**\n",
+ " * Handle when a new output is added\n",
+ " */\n",
+ " function handleAddOutput(event, handle) {\n",
+ " var output_area = handle.output_area;\n",
+ " var output = handle.output;\n",
+ "\n",
+ " // limit handleAddOutput to display_data with EXEC_MIME_TYPE content only\n",
+ " if ((output.output_type != \"display_data\") || (!output.data.hasOwnProperty(EXEC_MIME_TYPE))) {\n",
+ " return\n",
+ " }\n",
+ "\n",
+ " var toinsert = output_area.element.find(\".\" + CLASS_NAME.split(' ')[0]);\n",
+ "\n",
+ " if (output.metadata[EXEC_MIME_TYPE][\"id\"] !== undefined) {\n",
+ " toinsert[toinsert.length - 1].firstChild.textContent = output.data[JS_MIME_TYPE];\n",
+ " // store reference to embed id on output_area\n",
+ " output_area._bokeh_element_id = output.metadata[EXEC_MIME_TYPE][\"id\"];\n",
+ " }\n",
+ " if (output.metadata[EXEC_MIME_TYPE][\"server_id\"] !== undefined) {\n",
+ " var bk_div = document.createElement(\"div\");\n",
+ " bk_div.innerHTML = output.data[HTML_MIME_TYPE];\n",
+ " var script_attrs = bk_div.children[0].attributes;\n",
+ " for (var i = 0; i < script_attrs.length; i++) {\n",
+ " toinsert[toinsert.length - 1].firstChild.setAttribute(script_attrs[i].name, script_attrs[i].value);\n",
+ " }\n",
+ " // store reference to server id on output_area\n",
+ " output_area._bokeh_server_id = output.metadata[EXEC_MIME_TYPE][\"server_id\"];\n",
+ " }\n",
+ " }\n",
+ "\n",
+ " function register_renderer(events, OutputArea) {\n",
+ "\n",
+ " function append_mime(data, metadata, element) {\n",
+ " // create a DOM node to render to\n",
+ " var toinsert = this.create_output_subarea(\n",
+ " metadata,\n",
+ " CLASS_NAME,\n",
+ " EXEC_MIME_TYPE\n",
+ " );\n",
+ " this.keyboard_manager.register_events(toinsert);\n",
+ " // Render to node\n",
+ " var props = {data: data, metadata: metadata[EXEC_MIME_TYPE]};\n",
+ " render(props, toinsert[toinsert.length - 1]);\n",
+ " element.append(toinsert);\n",
+ " return toinsert\n",
+ " }\n",
+ "\n",
+ " /* Handle when an output is cleared or removed */\n",
+ " events.on('clear_output.CodeCell', handleClearOutput);\n",
+ " events.on('delete.Cell', handleClearOutput);\n",
+ "\n",
+ " /* Handle when a new output is added */\n",
+ " events.on('output_added.OutputArea', handleAddOutput);\n",
+ "\n",
+ " /**\n",
+ " * Register the mime type and append_mime function with output_area\n",
+ " */\n",
+ " OutputArea.prototype.register_mime_type(EXEC_MIME_TYPE, append_mime, {\n",
+ " /* Is output safe? */\n",
+ " safe: true,\n",
+ " /* Index of renderer in `output_area.display_order` */\n",
+ " index: 0\n",
+ " });\n",
+ " }\n",
+ "\n",
+ " // register the mime type if in Jupyter Notebook environment and previously unregistered\n",
+ " if (root.Jupyter !== undefined) {\n",
+ " var events = require('base/js/events');\n",
+ " var OutputArea = require('notebook/js/outputarea').OutputArea;\n",
+ "\n",
+ " if (OutputArea.prototype.mime_types().indexOf(EXEC_MIME_TYPE) == -1) {\n",
+ " register_renderer(events, OutputArea);\n",
+ " }\n",
+ " }\n",
+ "\n",
+ " \n",
+ " if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n",
+ " root._bokeh_timeout = Date.now() + 5000;\n",
+ " root._bokeh_failed_load = false;\n",
+ " }\n",
+ "\n",
+ " var NB_LOAD_WARNING = {'data': {'text/html':\n",
+ " \"<div style='background-color: #fdd'>\\n\"+\n",
+ " \"<p>\\n\"+\n",
+ " \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n",
+ " \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n",
+ " \"</p>\\n\"+\n",
+ " \"<ul>\\n\"+\n",
+ " \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n",
+ " \"<li>use INLINE resources instead, as so:</li>\\n\"+\n",
+ " \"</ul>\\n\"+\n",
+ " \"<code>\\n\"+\n",
+ " \"from bokeh.resources import INLINE\\n\"+\n",
+ " \"output_notebook(resources=INLINE)\\n\"+\n",
+ " \"</code>\\n\"+\n",
+ " \"</div>\"}};\n",
+ "\n",
+ " function display_loaded() {\n",
+ " var el = document.getElementById(\"1001\");\n",
+ " if (el != null) {\n",
+ " el.textContent = \"BokehJS is loading...\";\n",
+ " }\n",
+ " if (root.Bokeh !== undefined) {\n",
+ " if (el != null) {\n",
+ " el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n",
+ " }\n",
+ " } else if (Date.now() < root._bokeh_timeout) {\n",
+ " setTimeout(display_loaded, 100)\n",
+ " }\n",
+ " }\n",
+ "\n",
+ "\n",
+ " function run_callbacks() {\n",
+ " try {\n",
+ " root._bokeh_onload_callbacks.forEach(function(callback) {\n",
+ " if (callback != null)\n",
+ " callback();\n",
+ " });\n",
+ " } finally {\n",
+ " delete root._bokeh_onload_callbacks\n",
+ " }\n",
+ " console.debug(\"Bokeh: all callbacks have finished\");\n",
+ " }\n",
+ "\n",
+ " function load_libs(css_urls, js_urls, callback) {\n",
+ " if (css_urls == null) css_urls = [];\n",
+ " if (js_urls == null) js_urls = [];\n",
+ "\n",
+ " root._bokeh_onload_callbacks.push(callback);\n",
+ " if (root._bokeh_is_loading > 0) {\n",
+ " console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n",
+ " return null;\n",
+ " }\n",
+ " if (js_urls == null || js_urls.length === 0) {\n",
+ " run_callbacks();\n",
+ " return null;\n",
+ " }\n",
+ " console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n",
+ " root._bokeh_is_loading = css_urls.length + js_urls.length;\n",
+ "\n",
+ " function on_load() {\n",
+ " root._bokeh_is_loading--;\n",
+ " if (root._bokeh_is_loading === 0) {\n",
+ " console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n",
+ " run_callbacks()\n",
+ " }\n",
+ " }\n",
+ "\n",
+ " function on_error() {\n",
+ " console.error(\"failed to load \" + url);\n",
+ " }\n",
+ "\n",
+ " for (var i = 0; i < css_urls.length; i++) {\n",
+ " var url = css_urls[i];\n",
+ " const element = document.createElement(\"link\");\n",
+ " element.onload = on_load;\n",
+ " element.onerror = on_error;\n",
+ " element.rel = \"stylesheet\";\n",
+ " element.type = \"text/css\";\n",
+ " element.href = url;\n",
+ " console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n",
+ " document.body.appendChild(element);\n",
+ " }\n",
+ "\n",
+ " for (var i = 0; i < js_urls.length; i++) {\n",
+ " var url = js_urls[i];\n",
+ " var element = document.createElement('script');\n",
+ " element.onload = on_load;\n",
+ " element.onerror = on_error;\n",
+ " element.async = false;\n",
+ " element.src = url;\n",
+ " console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n",
+ " document.head.appendChild(element);\n",
+ " }\n",
+ " };var element = document.getElementById(\"1001\");\n",
+ " if (element == null) {\n",
+ " console.error(\"Bokeh: ERROR: autoload.js configured with elementid '1001' but no matching script tag was found. \")\n",
+ " return false;\n",
+ " }\n",
+ "\n",
+ " function inject_raw_css(css) {\n",
+ " const element = document.createElement(\"style\");\n",
+ " element.appendChild(document.createTextNode(css));\n",
+ " document.body.appendChild(element);\n",
+ " }\n",
+ "\n",
+ " var js_urls = [\"https://cdn.pydata.org/bokeh/release/bokeh-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-widgets-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-tables-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-gl-1.3.4.min.js\"];\n",
+ " var css_urls = [];\n",
+ "\n",
+ " var inline_js = [\n",
+ " function(Bokeh) {\n",
+ " Bokeh.set_log_level(\"info\");\n",
+ " },\n",
+ " \n",
+ " function(Bokeh) {\n",
+ " \n",
+ " },\n",
+ " function(Bokeh) {} // ensure no trailing comma for IE\n",
+ " ];\n",
+ "\n",
+ " function run_inline_js() {\n",
+ " \n",
+ " if ((root.Bokeh !== undefined) || (force === true)) {\n",
+ " for (var i = 0; i < inline_js.length; i++) {\n",
+ " inline_js[i].call(root, root.Bokeh);\n",
+ " }if (force === true) {\n",
+ " display_loaded();\n",
+ " }} else if (Date.now() < root._bokeh_timeout) {\n",
+ " setTimeout(run_inline_js, 100);\n",
+ " } else if (!root._bokeh_failed_load) {\n",
+ " console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n",
+ " root._bokeh_failed_load = true;\n",
+ " } else if (force !== true) {\n",
+ " var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n",
+ " cell.output_area.append_execute_result(NB_LOAD_WARNING)\n",
+ " }\n",
+ "\n",
+ " }\n",
+ "\n",
+ " if (root._bokeh_is_loading === 0) {\n",
+ " console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n",
+ " run_inline_js();\n",
+ " } else {\n",
+ " load_libs(css_urls, js_urls, function() {\n",
+ " console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n",
+ " run_inline_js();\n",
+ " });\n",
+ " }\n",
+ "}(window));"
+ ],
+ "application/vnd.bokehjs_load.v0+json": "\n(function(root) {\n function now() {\n return new Date();\n }\n\n var force = true;\n\n if (typeof root._bokeh_onload_callbacks === \"undefined\" || force === true) {\n root._bokeh_onload_callbacks = [];\n root._bokeh_is_loading = undefined;\n }\n\n \n\n \n if (typeof (root._bokeh_timeout) === \"undefined\" || force === true) {\n root._bokeh_timeout = Date.now() + 5000;\n root._bokeh_failed_load = false;\n }\n\n var NB_LOAD_WARNING = {'data': {'text/html':\n \"<div style='background-color: #fdd'>\\n\"+\n \"<p>\\n\"+\n \"BokehJS does not appear to have successfully loaded. If loading BokehJS from CDN, this \\n\"+\n \"may be due to a slow or bad network connection. Possible fixes:\\n\"+\n \"</p>\\n\"+\n \"<ul>\\n\"+\n \"<li>re-rerun `output_notebook()` to attempt to load from CDN again, or</li>\\n\"+\n \"<li>use INLINE resources instead, as so:</li>\\n\"+\n \"</ul>\\n\"+\n \"<code>\\n\"+\n \"from bokeh.resources import INLINE\\n\"+\n \"output_notebook(resources=INLINE)\\n\"+\n \"</code>\\n\"+\n \"</div>\"}};\n\n function display_loaded() {\n var el = document.getElementById(\"1001\");\n if (el != null) {\n el.textContent = \"BokehJS is loading...\";\n }\n if (root.Bokeh !== undefined) {\n if (el != null) {\n el.textContent = \"BokehJS \" + root.Bokeh.version + \" successfully loaded.\";\n }\n } else if (Date.now() < root._bokeh_timeout) {\n setTimeout(display_loaded, 100)\n }\n }\n\n\n function run_callbacks() {\n try {\n root._bokeh_onload_callbacks.forEach(function(callback) {\n if (callback != null)\n callback();\n });\n } finally {\n delete root._bokeh_onload_callbacks\n }\n console.debug(\"Bokeh: all callbacks have finished\");\n }\n\n function load_libs(css_urls, js_urls, callback) {\n if (css_urls == null) css_urls = [];\n if (js_urls == null) js_urls = [];\n\n root._bokeh_onload_callbacks.push(callback);\n if (root._bokeh_is_loading > 0) {\n console.debug(\"Bokeh: BokehJS is being loaded, scheduling callback at\", now());\n return null;\n }\n if (js_urls == null || js_urls.length === 0) {\n run_callbacks();\n return null;\n }\n console.debug(\"Bokeh: BokehJS not loaded, scheduling load and callback at\", now());\n root._bokeh_is_loading = css_urls.length + js_urls.length;\n\n function on_load() {\n root._bokeh_is_loading--;\n if (root._bokeh_is_loading === 0) {\n console.debug(\"Bokeh: all BokehJS libraries/stylesheets loaded\");\n run_callbacks()\n }\n }\n\n function on_error() {\n console.error(\"failed to load \" + url);\n }\n\n for (var i = 0; i < css_urls.length; i++) {\n var url = css_urls[i];\n const element = document.createElement(\"link\");\n element.onload = on_load;\n element.onerror = on_error;\n element.rel = \"stylesheet\";\n element.type = \"text/css\";\n element.href = url;\n console.debug(\"Bokeh: injecting link tag for BokehJS stylesheet: \", url);\n document.body.appendChild(element);\n }\n\n for (var i = 0; i < js_urls.length; i++) {\n var url = js_urls[i];\n var element = document.createElement('script');\n element.onload = on_load;\n element.onerror = on_error;\n element.async = false;\n element.src = url;\n console.debug(\"Bokeh: injecting script tag for BokehJS library: \", url);\n document.head.appendChild(element);\n }\n };var element = document.getElementById(\"1001\");\n if (element == null) {\n console.error(\"Bokeh: ERROR: autoload.js configured with elementid '1001' but no matching script tag was found. \")\n return false;\n }\n\n function inject_raw_css(css) {\n const element = document.createElement(\"style\");\n element.appendChild(document.createTextNode(css));\n document.body.appendChild(element);\n }\n\n var js_urls = [\"https://cdn.pydata.org/bokeh/release/bokeh-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-widgets-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-tables-1.3.4.min.js\", \"https://cdn.pydata.org/bokeh/release/bokeh-gl-1.3.4.min.js\"];\n var css_urls = [];\n\n var inline_js = [\n function(Bokeh) {\n Bokeh.set_log_level(\"info\");\n },\n \n function(Bokeh) {\n \n },\n function(Bokeh) {} // ensure no trailing comma for IE\n ];\n\n function run_inline_js() {\n \n if ((root.Bokeh !== undefined) || (force === true)) {\n for (var i = 0; i < inline_js.length; i++) {\n inline_js[i].call(root, root.Bokeh);\n }if (force === true) {\n display_loaded();\n }} else if (Date.now() < root._bokeh_timeout) {\n setTimeout(run_inline_js, 100);\n } else if (!root._bokeh_failed_load) {\n console.log(\"Bokeh: BokehJS failed to load within specified timeout.\");\n root._bokeh_failed_load = true;\n } else if (force !== true) {\n var cell = $(document.getElementById(\"1001\")).parents('.cell').data().cell;\n cell.output_area.append_execute_result(NB_LOAD_WARNING)\n }\n\n }\n\n if (root._bokeh_is_loading === 0) {\n console.debug(\"Bokeh: BokehJS loaded, going straight to plotting\");\n run_inline_js();\n } else {\n load_libs(css_urls, js_urls, function() {\n console.debug(\"Bokeh: BokehJS plotting callback run at\", now());\n run_inline_js();\n });\n }\n}(window));"
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
"source": [
"import os\n",
"import pandas as pd\n",
@@ -142,15 +481,2079 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 2,
+ "metadata": {
+ "ExecuteTime": {
+ "end_time": "2021-01-15T11:11:35.046463Z",
+ "start_time": "2021-01-15T11:11:34.379646Z"
+ }
+ },
+ "outputs": [],
+ "source": [
+ "from nomad import client, config\n",
+ "from nomad.client import ArchiveQuery\n",
+ "from nomad.metainfo import units"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "metadata": {
+ "ExecuteTime": {
+ "end_time": "2021-01-15T11:11:35.051578Z",
+ "start_time": "2021-01-15T11:11:35.047885Z"
+ }
+ },
+ "outputs": [],
+ "source": [
+ "max_entries = 200\n",
+ "\n",
+ "query = ArchiveQuery(\n",
+ " query={\n",
+ " '$and':\n",
+ " [{'datasets': 'Octet-Binaries-RS-vs-ZB'}]\n",
+ " },\n",
+ "\n",
+ " required={\n",
+ " 'section_run':{\n",
+ " 'section_single_configuration_calculation':{\n",
+ " \"energy_total_T0_per_atom\": '*',\n",
+ " },\n",
+ " 'section_system':{\n",
+ " 'atom_labels':'*',\n",
+ " 'atom_positions':'*',\n",
+ " 'chemical_composition_reduced':'*',\n",
+ " 'section_symmetry':{\n",
+ " 'space_group_number': '*', \n",
+ " } \n",
+ " }, \n",
+ " }\n",
+ " },\n",
+ "\n",
+ " per_page=40,\n",
+ " parallel=5,\n",
+ " max=max_entries)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-12-09T21:31:49.389466Z",
- "start_time": "2020-12-09T21:31:49.232579Z"
+ "end_time": "2021-01-15T11:11:36.733969Z",
+ "start_time": "2021-01-15T11:11:35.053784Z"
},
"scrolled": true
},
"outputs": [],
+ "source": [
+ "df_octetbin = pd.DataFrame()\n",
+ "for entry in query:\n",
+ " calculation = entry.section_run[0]\n",
+ " df_octetbin=df_octetbin.append({\n",
+ " \"compound\": calculation.section_system[0].chemical_composition_reduced,\n",
+ " \"space_group\": calculation.section_system[0].section_symmetry[0].space_group_number,\n",
+ " \"energy\": calculation.section_single_configuration_calculation[0].energy_total_T0_per_atom.magnitude,\n",
+ " },\n",
+ " ignore_index=True\n",
+ " )"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "metadata": {
+ "ExecuteTime": {
+ "end_time": "2021-01-15T11:11:36.743607Z",
+ "start_time": "2021-01-15T11:11:36.736899Z"
+ }
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "216\n",
+ "225\n",
+ "227\n",
+ "221\n"
+ ]
+ }
+ ],
+ "source": [
+ "for space_group in df_octetbin['space_group'].apply(lambda x:int(x)).unique():\n",
+ " print(space_group)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 6,
+ "metadata": {
+ "ExecuteTime": {
+ "end_time": "2021-01-15T11:11:36.771158Z",
+ "start_time": "2021-01-15T11:11:36.745828Z"
+ }
+ },
+ "outputs": [],
+ "source": [
+ "df_RS = df_octetbin.query('space_group==225 or space_group==221').set_index('compound').sort_index()\n",
+ "df_ZB = df_octetbin.query('space_group==216 or space_group==227').set_index('compound').sort_index()\n",
+ "df = pd.DataFrame(index=df_RS.index)\n",
+ "df['energy_diff']=df_RS['energy']-df_ZB['energy']\n",
+ "df['min_struc_type']=np.where(df_RS['energy']<df_ZB['energy'],'RS','ZB')"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 7,
+ "metadata": {
+ "ExecuteTime": {
+ "end_time": "2021-01-15T11:11:36.892407Z",
+ "start_time": "2021-01-15T11:11:36.873002Z"
+ }
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "<div>\n",
+ "<style scoped>\n",
+ " .dataframe tbody tr th:only-of-type {\n",
+ " vertical-align: middle;\n",
+ " }\n",
+ "\n",
+ " .dataframe tbody tr th {\n",
+ " vertical-align: top;\n",
+ " }\n",
+ "\n",
+ " .dataframe thead th {\n",
+ " text-align: right;\n",
+ " }\n",
+ "</style>\n",
+ "<table border=\"1\" class=\"dataframe\">\n",
+ " <thead>\n",
+ " <tr style=\"text-align: right;\">\n",
+ " <th></th>\n",
+ " <th>energy_diff</th>\n",
+ " <th>min_struc_type</th>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>compound</th>\n",
+ " <th></th>\n",
+ " <th></th>\n",
+ " </tr>\n",
+ " </thead>\n",
+ " <tbody>\n",
+ " <tr>\n",
+ " <th>AgBr</th>\n",
+ " <td>-4.811934e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AgCl</th>\n",
+ " <td>-6.856880e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AgF</th>\n",
+ " <td>-2.478017e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AgI</th>\n",
+ " <td>5.911151e-21</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlAs</th>\n",
+ " <td>3.404016e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlN</th>\n",
+ " <td>1.168773e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlP</th>\n",
+ " <td>3.496211e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlSb</th>\n",
+ " <td>2.489780e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BAs</th>\n",
+ " <td>1.400467e-19</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BN</th>\n",
+ " <td>2.743055e-19</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BP</th>\n",
+ " <td>1.631522e-19</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BSb</th>\n",
+ " <td>9.287153e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaO</th>\n",
+ " <td>-1.490001e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaS</th>\n",
+ " <td>-5.123159e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaSe</th>\n",
+ " <td>-5.502598e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaTe</th>\n",
+ " <td>-6.014360e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeO</th>\n",
+ " <td>1.108460e-19</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeS</th>\n",
+ " <td>8.112264e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeSe</th>\n",
+ " <td>7.929025e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeTe</th>\n",
+ " <td>7.495362e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>C2</th>\n",
+ " <td>4.210408e-19</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaO</th>\n",
+ " <td>-4.249278e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaS</th>\n",
+ " <td>-5.914166e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaSe</th>\n",
+ " <td>-5.780617e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaTe</th>\n",
+ " <td>-5.614929e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdO</th>\n",
+ " <td>-1.350063e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdS</th>\n",
+ " <td>1.161960e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdSe</th>\n",
+ " <td>1.326518e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdTe</th>\n",
+ " <td>1.812708e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CsBr</th>\n",
+ " <td>-2.497270e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>...</th>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>LiBr</th>\n",
+ " <td>-5.246523e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>LiCl</th>\n",
+ " <td>-6.149391e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>LiF</th>\n",
+ " <td>-9.531080e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>LiI</th>\n",
+ " <td>-3.470465e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgO</th>\n",
+ " <td>-3.725623e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgS</th>\n",
+ " <td>-1.389079e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgSe</th>\n",
+ " <td>-8.860325e-21</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgTe</th>\n",
+ " <td>-7.357275e-22</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>NaBr</th>\n",
+ " <td>-2.025612e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>NaCl</th>\n",
+ " <td>-2.130767e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>NaF</th>\n",
+ " <td>-2.335784e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>NaI</th>\n",
+ " <td>-1.839911e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>RbBr</th>\n",
+ " <td>-2.624694e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>RbCl</th>\n",
+ " <td>-2.571551e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>RbF</th>\n",
+ " <td>-2.172484e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>RbI</th>\n",
+ " <td>-2.678863e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>Si2</th>\n",
+ " <td>4.457572e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SiC</th>\n",
+ " <td>1.071276e-19</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>Sn2</th>\n",
+ " <td>2.513320e-21</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SnC</th>\n",
+ " <td>7.248084e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SnGe</th>\n",
+ " <td>1.290918e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SnSi</th>\n",
+ " <td>2.145670e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SrO</th>\n",
+ " <td>-3.529702e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SrS</th>\n",
+ " <td>-5.902966e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SrSe</th>\n",
+ " <td>-6.000327e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SrTe</th>\n",
+ " <td>-6.076972e-20</td>\n",
+ " <td>RS</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ZnO</th>\n",
+ " <td>1.633710e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ZnS</th>\n",
+ " <td>4.410716e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ZnSe</th>\n",
+ " <td>4.199308e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ZnTe</th>\n",
+ " <td>3.903285e-20</td>\n",
+ " <td>ZB</td>\n",
+ " </tr>\n",
+ " </tbody>\n",
+ "</table>\n",
+ "<p>82 rows × 2 columns</p>\n",
+ "</div>"
+ ],
+ "text/plain": [
+ " energy_diff min_struc_type\n",
+ "compound \n",
+ "AgBr -4.811934e-21 RS\n",
+ "AgCl -6.856880e-21 RS\n",
+ "AgF -2.478017e-20 RS\n",
+ "AgI 5.911151e-21 ZB\n",
+ "AlAs 3.404016e-20 ZB\n",
+ "... ... ...\n",
+ "SrTe -6.076972e-20 RS\n",
+ "ZnO 1.633710e-20 ZB\n",
+ "ZnS 4.410716e-20 ZB\n",
+ "ZnSe 4.199308e-20 ZB\n",
+ "ZnTe 3.903285e-20 ZB\n",
+ "\n",
+ "[82 rows x 2 columns]"
+ ]
+ },
+ "execution_count": 7,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "df"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 8,
+ "metadata": {
+ "ExecuteTime": {
+ "end_time": "2021-01-15T11:11:37.791369Z",
+ "start_time": "2021-01-15T11:11:37.661152Z"
+ },
+ "scrolled": true
+ },
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "<div>\n",
+ "<style scoped>\n",
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+ " vertical-align: middle;\n",
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+ " .dataframe tbody tr th {\n",
+ " vertical-align: top;\n",
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+ "\n",
+ " .dataframe thead th {\n",
+ " text-align: right;\n",
+ " }\n",
+ "</style>\n",
+ "<table border=\"1\" class=\"dataframe\">\n",
+ " <thead>\n",
+ " <tr style=\"text-align: right;\">\n",
+ " <th></th>\n",
+ " <th>energy_RS</th>\n",
+ " <th>energy_ZB</th>\n",
+ " <th>energy_diff</th>\n",
+ " <th>Z(A)</th>\n",
+ " <th>Z(B)</th>\n",
+ " <th>period(A)</th>\n",
+ " <th>period(B)</th>\n",
+ " <th>IP(A)</th>\n",
+ " <th>IP(B)</th>\n",
+ " <th>EA(A)</th>\n",
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+ " <th>E_HOMO(A)</th>\n",
+ " <th>E_HOMO(B)</th>\n",
+ " <th>E_LUMO(A)</th>\n",
+ " <th>E_LUMO(B)</th>\n",
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+ " <th>r_s(B)</th>\n",
+ " <th>r_p(A)</th>\n",
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+ " <th>r_d(A)</th>\n",
+ " <th>r_d(B)</th>\n",
+ " </tr>\n",
+ " </thead>\n",
+ " <tbody>\n",
+ " <tr>\n",
+ " <th>AgBr</th>\n",
+ " <td>-108781.333959</td>\n",
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+ " <td>-0.030033</td>\n",
+ " <td>47.0</td>\n",
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+ " <td>-8.0581</td>\n",
+ " <td>-12.649600</td>\n",
+ " <td>-1.6666</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.710</td>\n",
+ " <td>-8.001</td>\n",
+ " <td>-0.479</td>\n",
+ " <td>0.708</td>\n",
+ " <td>1.32</td>\n",
+ " <td>0.75</td>\n",
+ " <td>1.88</td>\n",
+ " <td>0.88</td>\n",
+ " <td>2.97</td>\n",
+ " <td>1.87</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AgCl</th>\n",
+ " <td>-79397.451083</td>\n",
+ " <td>-79397.408285</td>\n",
+ " <td>-0.042797</td>\n",
+ " <td>47.0</td>\n",
+ " <td>17.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-8.0581</td>\n",
+ " <td>-13.901800</td>\n",
+ " <td>-1.6666</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.710</td>\n",
+ " <td>-8.700</td>\n",
+ " <td>-0.479</td>\n",
+ " <td>0.574</td>\n",
+ " <td>1.32</td>\n",
+ " <td>0.68</td>\n",
+ " <td>1.88</td>\n",
+ " <td>0.76</td>\n",
+ " <td>2.97</td>\n",
+ " <td>1.67</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AgF</th>\n",
+ " <td>-74477.428165</td>\n",
+ " <td>-74477.274407</td>\n",
+ " <td>-0.153758</td>\n",
+ " <td>47.0</td>\n",
+ " <td>9.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-8.0581</td>\n",
+ " <td>-19.404301</td>\n",
+ " <td>-1.6666</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.710</td>\n",
+ " <td>-11.294</td>\n",
+ " <td>-0.479</td>\n",
+ " <td>1.251</td>\n",
+ " <td>1.32</td>\n",
+ " <td>0.41</td>\n",
+ " <td>1.88</td>\n",
+ " <td>0.37</td>\n",
+ " <td>2.97</td>\n",
+ " <td>1.43</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AgI</th>\n",
+ " <td>-171339.208181</td>\n",
+ " <td>-171339.245107</td>\n",
+ " <td>0.036925</td>\n",
+ " <td>47.0</td>\n",
+ " <td>53.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-8.0581</td>\n",
+ " <td>-11.257100</td>\n",
+ " <td>-1.6666</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.710</td>\n",
+ " <td>-7.236</td>\n",
+ " <td>-0.479</td>\n",
+ " <td>0.213</td>\n",
+ " <td>1.32</td>\n",
+ " <td>0.90</td>\n",
+ " <td>1.88</td>\n",
+ " <td>1.07</td>\n",
+ " <td>2.97</td>\n",
+ " <td>1.72</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlAs</th>\n",
+ " <td>-34200.077513</td>\n",
+ " <td>-34200.290775</td>\n",
+ " <td>0.213262</td>\n",
+ " <td>13.0</td>\n",
+ " <td>33.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-5.7805</td>\n",
+ " <td>-9.261900</td>\n",
+ " <td>-0.3125</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.784</td>\n",
+ " <td>-5.341</td>\n",
+ " <td>0.695</td>\n",
+ " <td>0.064</td>\n",
+ " <td>1.09</td>\n",
+ " <td>0.85</td>\n",
+ " <td>1.39</td>\n",
+ " <td>1.04</td>\n",
+ " <td>1.94</td>\n",
+ " <td>2.02</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlN</th>\n",
+ " <td>-4036.429049</td>\n",
+ " <td>-4036.501998</td>\n",
+ " <td>0.072949</td>\n",
+ " <td>13.0</td>\n",
+ " <td>7.0</td>\n",
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+ " <td>-2.784</td>\n",
+ " <td>-7.239</td>\n",
+ " <td>0.695</td>\n",
+ " <td>3.057</td>\n",
+ " <td>1.09</td>\n",
+ " <td>0.54</td>\n",
+ " <td>1.39</td>\n",
+ " <td>0.51</td>\n",
+ " <td>1.94</td>\n",
+ " <td>1.54</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlP</th>\n",
+ " <td>-7940.862745</td>\n",
+ " <td>-7941.081704</td>\n",
+ " <td>0.218958</td>\n",
+ " <td>13.0</td>\n",
+ " <td>15.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-5.7805</td>\n",
+ " <td>-9.750600</td>\n",
+ " <td>-0.3125</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.784</td>\n",
+ " <td>-5.596</td>\n",
+ " <td>0.695</td>\n",
+ " <td>0.183</td>\n",
+ " <td>1.09</td>\n",
+ " <td>0.83</td>\n",
+ " <td>1.39</td>\n",
+ " <td>0.97</td>\n",
+ " <td>1.94</td>\n",
+ " <td>1.77</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AlSb</th>\n",
+ " <td>-92644.192004</td>\n",
+ " <td>-92644.348873</td>\n",
+ " <td>0.156869</td>\n",
+ " <td>13.0</td>\n",
+ " <td>51.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-5.7805</td>\n",
+ " <td>-8.468300</td>\n",
+ " <td>-0.3125</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.784</td>\n",
+ " <td>-4.991</td>\n",
+ " <td>0.695</td>\n",
+ " <td>0.105</td>\n",
+ " <td>1.09</td>\n",
+ " <td>1.00</td>\n",
+ " <td>1.39</td>\n",
+ " <td>1.23</td>\n",
+ " <td>1.94</td>\n",
+ " <td>2.06</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AsGa</th>\n",
+ " <td>-57457.679958</td>\n",
+ " <td>-57457.954236</td>\n",
+ " <td>0.274278</td>\n",
+ " <td>31.0</td>\n",
+ " <td>33.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-5.8182</td>\n",
+ " <td>-9.261900</td>\n",
+ " <td>-0.1081</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.732</td>\n",
+ " <td>-5.341</td>\n",
+ " <td>0.130</td>\n",
+ " <td>0.064</td>\n",
+ " <td>0.99</td>\n",
+ " <td>0.85</td>\n",
+ " <td>1.33</td>\n",
+ " <td>1.04</td>\n",
+ " <td>2.16</td>\n",
+ " <td>2.02</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>AsB</th>\n",
+ " <td>-31239.347344</td>\n",
+ " <td>-31240.222322</td>\n",
+ " <td>0.874978</td>\n",
+ " <td>5.0</td>\n",
+ " <td>33.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-8.1900</td>\n",
+ " <td>-9.261900</td>\n",
+ " <td>-0.1074</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.715</td>\n",
+ " <td>-5.341</td>\n",
+ " <td>2.248</td>\n",
+ " <td>0.064</td>\n",
+ " <td>0.81</td>\n",
+ " <td>0.85</td>\n",
+ " <td>0.83</td>\n",
+ " <td>1.04</td>\n",
+ " <td>1.95</td>\n",
+ " <td>2.02</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BN</th>\n",
+ " <td>-1075.033415</td>\n",
+ " <td>-1076.745496</td>\n",
+ " <td>1.712080</td>\n",
+ " <td>5.0</td>\n",
+ " <td>7.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-8.1900</td>\n",
+ " <td>-13.585200</td>\n",
+ " <td>-0.1074</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.715</td>\n",
+ " <td>-7.239</td>\n",
+ " <td>2.248</td>\n",
+ " <td>3.057</td>\n",
+ " <td>0.81</td>\n",
+ " <td>0.54</td>\n",
+ " <td>0.83</td>\n",
+ " <td>0.51</td>\n",
+ " <td>1.95</td>\n",
+ " <td>1.54</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BP</th>\n",
+ " <td>-4980.272420</td>\n",
+ " <td>-4981.291645</td>\n",
+ " <td>1.019225</td>\n",
+ " <td>5.0</td>\n",
+ " <td>15.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-8.1900</td>\n",
+ " <td>-9.750600</td>\n",
+ " <td>-0.1074</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.715</td>\n",
+ " <td>-5.596</td>\n",
+ " <td>2.248</td>\n",
+ " <td>0.183</td>\n",
+ " <td>0.81</td>\n",
+ " <td>0.83</td>\n",
+ " <td>0.83</td>\n",
+ " <td>0.97</td>\n",
+ " <td>1.95</td>\n",
+ " <td>1.77</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BSb</th>\n",
+ " <td>-89683.613701</td>\n",
+ " <td>-89684.194551</td>\n",
+ " <td>0.580849</td>\n",
+ " <td>5.0</td>\n",
+ " <td>51.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-8.1900</td>\n",
+ " <td>-8.468300</td>\n",
+ " <td>-0.1074</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.715</td>\n",
+ " <td>-4.991</td>\n",
+ " <td>2.248</td>\n",
+ " <td>0.105</td>\n",
+ " <td>0.81</td>\n",
+ " <td>1.00</td>\n",
+ " <td>0.83</td>\n",
+ " <td>1.23</td>\n",
+ " <td>1.95</td>\n",
+ " <td>2.06</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaO</th>\n",
+ " <td>-113504.826963</td>\n",
+ " <td>-113504.733965</td>\n",
+ " <td>-0.092999</td>\n",
+ " <td>56.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-5.5157</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>0.2780</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.346</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-2.129</td>\n",
+ " <td>2.541</td>\n",
+ " <td>2.15</td>\n",
+ " <td>0.46</td>\n",
+ " <td>2.63</td>\n",
+ " <td>0.43</td>\n",
+ " <td>1.35</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaS</th>\n",
+ " <td>-117910.270940</td>\n",
+ " <td>-117909.951178</td>\n",
+ " <td>-0.319762</td>\n",
+ " <td>56.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-5.5157</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>0.2780</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.346</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-2.129</td>\n",
+ " <td>0.642</td>\n",
+ " <td>2.15</td>\n",
+ " <td>0.74</td>\n",
+ " <td>2.63</td>\n",
+ " <td>0.85</td>\n",
+ " <td>1.35</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaSe</th>\n",
+ " <td>-145716.769672</td>\n",
+ " <td>-145716.426227</td>\n",
+ " <td>-0.343445</td>\n",
+ " <td>56.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-5.5157</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>0.2780</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.346</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-2.129</td>\n",
+ " <td>1.316</td>\n",
+ " <td>2.15</td>\n",
+ " <td>0.80</td>\n",
+ " <td>2.63</td>\n",
+ " <td>0.95</td>\n",
+ " <td>1.35</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BaTe</th>\n",
+ " <td>-206204.229045</td>\n",
+ " <td>-206203.853659</td>\n",
+ " <td>-0.375387</td>\n",
+ " <td>56.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-5.5157</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>0.2780</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.346</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-2.129</td>\n",
+ " <td>0.099</td>\n",
+ " <td>2.15</td>\n",
+ " <td>0.94</td>\n",
+ " <td>2.63</td>\n",
+ " <td>1.14</td>\n",
+ " <td>1.35</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeO</th>\n",
+ " <td>-1218.439958</td>\n",
+ " <td>-1219.131796</td>\n",
+ " <td>0.691838</td>\n",
+ " <td>4.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-9.4594</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>0.6305</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.600</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-2.098</td>\n",
+ " <td>2.541</td>\n",
+ " <td>1.08</td>\n",
+ " <td>0.46</td>\n",
+ " <td>1.21</td>\n",
+ " <td>0.43</td>\n",
+ " <td>2.88</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeS</th>\n",
+ " <td>-5622.515539</td>\n",
+ " <td>-5623.021867</td>\n",
+ " <td>0.506328</td>\n",
+ " <td>4.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-9.4594</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>0.6305</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.600</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-2.098</td>\n",
+ " <td>0.642</td>\n",
+ " <td>1.08</td>\n",
+ " <td>0.74</td>\n",
+ " <td>1.21</td>\n",
+ " <td>0.85</td>\n",
+ " <td>2.88</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeSe</th>\n",
+ " <td>-33428.796762</td>\n",
+ " <td>-33429.291703</td>\n",
+ " <td>0.494940</td>\n",
+ " <td>4.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-9.4594</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>0.6305</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.600</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-2.098</td>\n",
+ " <td>1.316</td>\n",
+ " <td>1.08</td>\n",
+ " <td>0.80</td>\n",
+ " <td>1.21</td>\n",
+ " <td>0.95</td>\n",
+ " <td>2.88</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BeTe</th>\n",
+ " <td>-93916.104186</td>\n",
+ " <td>-93916.572772</td>\n",
+ " <td>0.468586</td>\n",
+ " <td>4.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-9.4594</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>0.6305</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.600</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-2.098</td>\n",
+ " <td>0.099</td>\n",
+ " <td>1.08</td>\n",
+ " <td>0.94</td>\n",
+ " <td>1.21</td>\n",
+ " <td>1.14</td>\n",
+ " <td>2.88</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>C2</th>\n",
+ " <td>-1026.548820</td>\n",
+ " <td>-1029.177424</td>\n",
+ " <td>2.628604</td>\n",
+ " <td>6.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-10.8517</td>\n",
+ " <td>-10.851700</td>\n",
+ " <td>-0.8724</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.416</td>\n",
+ " <td>-5.416</td>\n",
+ " <td>1.992</td>\n",
+ " <td>1.992</td>\n",
+ " <td>0.64</td>\n",
+ " <td>0.64</td>\n",
+ " <td>0.63</td>\n",
+ " <td>0.63</td>\n",
+ " <td>1.63</td>\n",
+ " <td>1.63</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaO</th>\n",
+ " <td>-10276.901085</td>\n",
+ " <td>-10276.635866</td>\n",
+ " <td>-0.265219</td>\n",
+ " <td>20.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-6.4280</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>0.3039</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.864</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-2.133</td>\n",
+ " <td>2.541</td>\n",
+ " <td>1.76</td>\n",
+ " <td>0.46</td>\n",
+ " <td>2.32</td>\n",
+ " <td>0.43</td>\n",
+ " <td>0.68</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaS</th>\n",
+ " <td>-14681.946741</td>\n",
+ " <td>-14681.577608</td>\n",
+ " <td>-0.369133</td>\n",
+ " <td>20.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-6.4280</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>0.3039</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.864</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-2.133</td>\n",
+ " <td>0.642</td>\n",
+ " <td>1.76</td>\n",
+ " <td>0.74</td>\n",
+ " <td>2.32</td>\n",
+ " <td>0.85</td>\n",
+ " <td>0.68</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaSe</th>\n",
+ " <td>-42488.352920</td>\n",
+ " <td>-42487.992122</td>\n",
+ " <td>-0.360798</td>\n",
+ " <td>20.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-6.4280</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>0.3039</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.864</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-2.133</td>\n",
+ " <td>1.316</td>\n",
+ " <td>1.76</td>\n",
+ " <td>0.80</td>\n",
+ " <td>2.32</td>\n",
+ " <td>0.95</td>\n",
+ " <td>0.68</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CaTe</th>\n",
+ " <td>-102975.696119</td>\n",
+ " <td>-102975.345663</td>\n",
+ " <td>-0.350456</td>\n",
+ " <td>20.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-6.4280</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>0.3039</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.864</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-2.133</td>\n",
+ " <td>0.099</td>\n",
+ " <td>1.76</td>\n",
+ " <td>0.94</td>\n",
+ " <td>2.32</td>\n",
+ " <td>1.14</td>\n",
+ " <td>0.68</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdO</th>\n",
+ " <td>-78015.168309</td>\n",
+ " <td>-78015.084148</td>\n",
+ " <td>-0.084161</td>\n",
+ " <td>48.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-9.5814</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>0.8387</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.952</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-1.309</td>\n",
+ " <td>2.541</td>\n",
+ " <td>1.23</td>\n",
+ " <td>0.46</td>\n",
+ " <td>1.74</td>\n",
+ " <td>0.43</td>\n",
+ " <td>2.60</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdS</th>\n",
+ " <td>-82420.563362</td>\n",
+ " <td>-82420.636035</td>\n",
+ " <td>0.072673</td>\n",
+ " <td>48.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-9.5814</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>0.8387</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.952</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-1.309</td>\n",
+ " <td>0.642</td>\n",
+ " <td>1.23</td>\n",
+ " <td>0.74</td>\n",
+ " <td>1.74</td>\n",
+ " <td>0.85</td>\n",
+ " <td>2.60</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdSe</th>\n",
+ " <td>-110227.061261</td>\n",
+ " <td>-110227.144833</td>\n",
+ " <td>0.083572</td>\n",
+ " <td>48.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-9.5814</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>0.8387</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.952</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-1.309</td>\n",
+ " <td>1.316</td>\n",
+ " <td>1.23</td>\n",
+ " <td>0.80</td>\n",
+ " <td>1.74</td>\n",
+ " <td>0.95</td>\n",
+ " <td>2.60</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CdTe</th>\n",
+ " <td>-170714.589312</td>\n",
+ " <td>-170714.703852</td>\n",
+ " <td>0.114540</td>\n",
+ " <td>48.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-9.5814</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>0.8387</td>\n",
+ " <td>...</td>\n",
+ " <td>-5.952</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-1.309</td>\n",
+ " <td>0.099</td>\n",
+ " <td>1.23</td>\n",
+ " <td>0.94</td>\n",
+ " <td>1.74</td>\n",
+ " <td>1.14</td>\n",
+ " <td>2.60</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>...</th>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " <td>...</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BrLi</th>\n",
+ " <td>-35758.254037</td>\n",
+ " <td>-35758.221290</td>\n",
+ " <td>-0.032746</td>\n",
+ " <td>3.0</td>\n",
+ " <td>35.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-5.3291</td>\n",
+ " <td>-12.649600</td>\n",
+ " <td>-0.6981</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.874</td>\n",
+ " <td>-8.001</td>\n",
+ " <td>-0.978</td>\n",
+ " <td>0.708</td>\n",
+ " <td>1.65</td>\n",
+ " <td>0.75</td>\n",
+ " <td>2.00</td>\n",
+ " <td>0.88</td>\n",
+ " <td>6.93</td>\n",
+ " <td>1.87</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ClLi</th>\n",
+ " <td>-6374.542821</td>\n",
+ " <td>-6374.504440</td>\n",
+ " <td>-0.038381</td>\n",
+ " <td>3.0</td>\n",
+ " <td>17.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-5.3291</td>\n",
+ " <td>-13.901800</td>\n",
+ " <td>-0.6981</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.874</td>\n",
+ " <td>-8.700</td>\n",
+ " <td>-0.978</td>\n",
+ " <td>0.574</td>\n",
+ " <td>1.65</td>\n",
+ " <td>0.68</td>\n",
+ " <td>2.00</td>\n",
+ " <td>0.76</td>\n",
+ " <td>6.93</td>\n",
+ " <td>1.67</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>FLi</th>\n",
+ " <td>-1455.242231</td>\n",
+ " <td>-1455.182743</td>\n",
+ " <td>-0.059488</td>\n",
+ " <td>3.0</td>\n",
+ " <td>9.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-5.3291</td>\n",
+ " <td>-19.404301</td>\n",
+ " <td>-0.6981</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.874</td>\n",
+ " <td>-11.294</td>\n",
+ " <td>-0.978</td>\n",
+ " <td>1.251</td>\n",
+ " <td>1.65</td>\n",
+ " <td>0.41</td>\n",
+ " <td>2.00</td>\n",
+ " <td>0.37</td>\n",
+ " <td>6.93</td>\n",
+ " <td>1.43</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ILi</th>\n",
+ " <td>-98315.905042</td>\n",
+ " <td>-98315.883382</td>\n",
+ " <td>-0.021661</td>\n",
+ " <td>3.0</td>\n",
+ " <td>53.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-5.3291</td>\n",
+ " <td>-11.257100</td>\n",
+ " <td>-0.6981</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.874</td>\n",
+ " <td>-7.236</td>\n",
+ " <td>-0.978</td>\n",
+ " <td>0.213</td>\n",
+ " <td>1.65</td>\n",
+ " <td>0.90</td>\n",
+ " <td>2.00</td>\n",
+ " <td>1.07</td>\n",
+ " <td>6.93</td>\n",
+ " <td>1.72</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgO</th>\n",
+ " <td>-3737.074745</td>\n",
+ " <td>-3736.842470</td>\n",
+ " <td>-0.232275</td>\n",
+ " <td>12.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-8.0371</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>0.6925</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.782</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-1.358</td>\n",
+ " <td>2.541</td>\n",
+ " <td>1.33</td>\n",
+ " <td>0.46</td>\n",
+ " <td>1.90</td>\n",
+ " <td>0.43</td>\n",
+ " <td>3.17</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgS</th>\n",
+ " <td>-8141.593383</td>\n",
+ " <td>-8141.506684</td>\n",
+ " <td>-0.086700</td>\n",
+ " <td>12.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-8.0371</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>0.6925</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.782</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-1.358</td>\n",
+ " <td>0.642</td>\n",
+ " <td>1.33</td>\n",
+ " <td>0.74</td>\n",
+ " <td>1.90</td>\n",
+ " <td>0.85</td>\n",
+ " <td>3.17</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgSe</th>\n",
+ " <td>-35947.940031</td>\n",
+ " <td>-35947.884729</td>\n",
+ " <td>-0.055302</td>\n",
+ " <td>12.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-8.0371</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>0.6925</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.782</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-1.358</td>\n",
+ " <td>1.316</td>\n",
+ " <td>1.33</td>\n",
+ " <td>0.80</td>\n",
+ " <td>1.90</td>\n",
+ " <td>0.95</td>\n",
+ " <td>3.17</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>MgTe</th>\n",
+ " <td>-96435.238354</td>\n",
+ " <td>-96435.233762</td>\n",
+ " <td>-0.004591</td>\n",
+ " <td>12.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-8.0371</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>0.6925</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.782</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-1.358</td>\n",
+ " <td>0.099</td>\n",
+ " <td>1.33</td>\n",
+ " <td>0.94</td>\n",
+ " <td>1.90</td>\n",
+ " <td>1.14</td>\n",
+ " <td>3.17</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BrNa</th>\n",
+ " <td>-37859.126083</td>\n",
+ " <td>-37858.999655</td>\n",
+ " <td>-0.126429</td>\n",
+ " <td>11.0</td>\n",
+ " <td>35.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-5.2231</td>\n",
+ " <td>-12.649600</td>\n",
+ " <td>-0.7157</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.819</td>\n",
+ " <td>-8.001</td>\n",
+ " <td>-0.718</td>\n",
+ " <td>0.708</td>\n",
+ " <td>1.71</td>\n",
+ " <td>0.75</td>\n",
+ " <td>2.60</td>\n",
+ " <td>0.88</td>\n",
+ " <td>6.57</td>\n",
+ " <td>1.87</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ClNa</th>\n",
+ " <td>-8475.373434</td>\n",
+ " <td>-8475.240442</td>\n",
+ " <td>-0.132992</td>\n",
+ " <td>11.0</td>\n",
+ " <td>17.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-5.2231</td>\n",
+ " <td>-13.901800</td>\n",
+ " <td>-0.7157</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.819</td>\n",
+ " <td>-8.700</td>\n",
+ " <td>-0.718</td>\n",
+ " <td>0.574</td>\n",
+ " <td>1.71</td>\n",
+ " <td>0.68</td>\n",
+ " <td>2.60</td>\n",
+ " <td>0.76</td>\n",
+ " <td>6.57</td>\n",
+ " <td>1.67</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>FNa</th>\n",
+ " <td>-3555.843406</td>\n",
+ " <td>-3555.697618</td>\n",
+ " <td>-0.145788</td>\n",
+ " <td>11.0</td>\n",
+ " <td>9.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-5.2231</td>\n",
+ " <td>-19.404301</td>\n",
+ " <td>-0.7157</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.819</td>\n",
+ " <td>-11.294</td>\n",
+ " <td>-0.718</td>\n",
+ " <td>1.251</td>\n",
+ " <td>1.71</td>\n",
+ " <td>0.41</td>\n",
+ " <td>2.60</td>\n",
+ " <td>0.37</td>\n",
+ " <td>6.57</td>\n",
+ " <td>1.43</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>INa</th>\n",
+ " <td>-100416.816231</td>\n",
+ " <td>-100416.701393</td>\n",
+ " <td>-0.114838</td>\n",
+ " <td>11.0</td>\n",
+ " <td>53.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-5.2231</td>\n",
+ " <td>-11.257100</td>\n",
+ " <td>-0.7157</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.819</td>\n",
+ " <td>-7.236</td>\n",
+ " <td>-0.718</td>\n",
+ " <td>0.213</td>\n",
+ " <td>1.71</td>\n",
+ " <td>0.90</td>\n",
+ " <td>2.60</td>\n",
+ " <td>1.07</td>\n",
+ " <td>6.57</td>\n",
+ " <td>1.72</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>BrRb</th>\n",
+ " <td>-76473.689393</td>\n",
+ " <td>-76473.525572</td>\n",
+ " <td>-0.163821</td>\n",
+ " <td>37.0</td>\n",
+ " <td>35.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-4.2889</td>\n",
+ " <td>-12.649600</td>\n",
+ " <td>-0.5904</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.360</td>\n",
+ " <td>-8.001</td>\n",
+ " <td>-0.705</td>\n",
+ " <td>0.708</td>\n",
+ " <td>2.24</td>\n",
+ " <td>0.75</td>\n",
+ " <td>3.20</td>\n",
+ " <td>0.88</td>\n",
+ " <td>1.96</td>\n",
+ " <td>1.87</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>ClRb</th>\n",
+ " <td>-47089.892923</td>\n",
+ " <td>-47089.732419</td>\n",
+ " <td>-0.160504</td>\n",
+ " <td>37.0</td>\n",
+ " <td>17.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-4.2889</td>\n",
+ " <td>-13.901800</td>\n",
+ " <td>-0.5904</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.360</td>\n",
+ " <td>-8.700</td>\n",
+ " <td>-0.705</td>\n",
+ " <td>0.574</td>\n",
+ " <td>2.24</td>\n",
+ " <td>0.68</td>\n",
+ " <td>3.20</td>\n",
+ " <td>0.76</td>\n",
+ " <td>1.96</td>\n",
+ " <td>1.67</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>FRb</th>\n",
+ " <td>-42170.183659</td>\n",
+ " <td>-42170.048063</td>\n",
+ " <td>-0.135596</td>\n",
+ " <td>37.0</td>\n",
+ " <td>9.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-4.2889</td>\n",
+ " <td>-19.404301</td>\n",
+ " <td>-0.5904</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.360</td>\n",
+ " <td>-11.294</td>\n",
+ " <td>-0.705</td>\n",
+ " <td>1.251</td>\n",
+ " <td>2.24</td>\n",
+ " <td>0.41</td>\n",
+ " <td>3.20</td>\n",
+ " <td>0.37</td>\n",
+ " <td>1.96</td>\n",
+ " <td>1.43</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>IRb</th>\n",
+ " <td>-139031.425413</td>\n",
+ " <td>-139031.258212</td>\n",
+ " <td>-0.167201</td>\n",
+ " <td>37.0</td>\n",
+ " <td>53.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-4.2889</td>\n",
+ " <td>-11.257100</td>\n",
+ " <td>-0.5904</td>\n",
+ " <td>...</td>\n",
+ " <td>-2.360</td>\n",
+ " <td>-7.236</td>\n",
+ " <td>-0.705</td>\n",
+ " <td>0.213</td>\n",
+ " <td>2.24</td>\n",
+ " <td>0.90</td>\n",
+ " <td>3.20</td>\n",
+ " <td>1.07</td>\n",
+ " <td>1.96</td>\n",
+ " <td>1.72</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>Si2</th>\n",
+ " <td>-7873.897162</td>\n",
+ " <td>-7874.176328</td>\n",
+ " <td>0.279166</td>\n",
+ " <td>14.0</td>\n",
+ " <td>14.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-7.7577</td>\n",
+ " <td>-7.757700</td>\n",
+ " <td>-0.9930</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.163</td>\n",
+ " <td>-4.163</td>\n",
+ " <td>0.440</td>\n",
+ " <td>0.440</td>\n",
+ " <td>0.94</td>\n",
+ " <td>0.94</td>\n",
+ " <td>1.13</td>\n",
+ " <td>1.13</td>\n",
+ " <td>1.89</td>\n",
+ " <td>1.89</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CSi</th>\n",
+ " <td>-4451.285599</td>\n",
+ " <td>-4451.954622</td>\n",
+ " <td>0.669024</td>\n",
+ " <td>14.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-7.7577</td>\n",
+ " <td>-10.851700</td>\n",
+ " <td>-0.9930</td>\n",
+ " <td>...</td>\n",
+ " <td>-4.163</td>\n",
+ " <td>-5.416</td>\n",
+ " <td>0.440</td>\n",
+ " <td>1.992</td>\n",
+ " <td>0.94</td>\n",
+ " <td>0.64</td>\n",
+ " <td>1.13</td>\n",
+ " <td>0.63</td>\n",
+ " <td>1.89</td>\n",
+ " <td>1.63</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>Sn2</th>\n",
+ " <td>-170215.350592</td>\n",
+ " <td>-170215.367556</td>\n",
+ " <td>0.016964</td>\n",
+ " <td>50.0</td>\n",
+ " <td>50.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-7.0428</td>\n",
+ " <td>-7.042800</td>\n",
+ " <td>-1.0392</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.866</td>\n",
+ " <td>-3.866</td>\n",
+ " <td>0.008</td>\n",
+ " <td>0.008</td>\n",
+ " <td>1.06</td>\n",
+ " <td>1.06</td>\n",
+ " <td>1.34</td>\n",
+ " <td>1.34</td>\n",
+ " <td>2.03</td>\n",
+ " <td>2.03</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>CSn</th>\n",
+ " <td>-85621.035409</td>\n",
+ " <td>-85621.488947</td>\n",
+ " <td>0.453538</td>\n",
+ " <td>50.0</td>\n",
+ " <td>6.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-7.0428</td>\n",
+ " <td>-10.851700</td>\n",
+ " <td>-1.0392</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.866</td>\n",
+ " <td>-5.416</td>\n",
+ " <td>0.008</td>\n",
+ " <td>1.992</td>\n",
+ " <td>1.06</td>\n",
+ " <td>0.64</td>\n",
+ " <td>1.34</td>\n",
+ " <td>0.63</td>\n",
+ " <td>2.03</td>\n",
+ " <td>1.63</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>GeSn</th>\n",
+ " <td>-113787.450287</td>\n",
+ " <td>-113787.531950</td>\n",
+ " <td>0.081663</td>\n",
+ " <td>50.0</td>\n",
+ " <td>32.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-7.0428</td>\n",
+ " <td>-7.567000</td>\n",
+ " <td>-1.0392</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.866</td>\n",
+ " <td>-4.046</td>\n",
+ " <td>0.008</td>\n",
+ " <td>2.175</td>\n",
+ " <td>1.06</td>\n",
+ " <td>0.92</td>\n",
+ " <td>1.34</td>\n",
+ " <td>1.16</td>\n",
+ " <td>2.03</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SiSn</th>\n",
+ " <td>-89044.495403</td>\n",
+ " <td>-89044.630512</td>\n",
+ " <td>0.135109</td>\n",
+ " <td>50.0</td>\n",
+ " <td>14.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-7.0428</td>\n",
+ " <td>-7.757700</td>\n",
+ " <td>-1.0392</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.866</td>\n",
+ " <td>-4.163</td>\n",
+ " <td>0.008</td>\n",
+ " <td>0.440</td>\n",
+ " <td>1.06</td>\n",
+ " <td>0.94</td>\n",
+ " <td>1.34</td>\n",
+ " <td>1.13</td>\n",
+ " <td>2.03</td>\n",
+ " <td>1.89</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>OSr</th>\n",
+ " <td>-44570.361722</td>\n",
+ " <td>-44570.141416</td>\n",
+ " <td>-0.220307</td>\n",
+ " <td>38.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-6.0316</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>0.3431</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.641</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-1.379</td>\n",
+ " <td>2.541</td>\n",
+ " <td>1.91</td>\n",
+ " <td>0.46</td>\n",
+ " <td>2.55</td>\n",
+ " <td>0.43</td>\n",
+ " <td>1.20</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SSr</th>\n",
+ " <td>-48975.635583</td>\n",
+ " <td>-48975.267149</td>\n",
+ " <td>-0.368434</td>\n",
+ " <td>38.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-6.0316</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>0.3431</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.641</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-1.379</td>\n",
+ " <td>0.642</td>\n",
+ " <td>1.91</td>\n",
+ " <td>0.74</td>\n",
+ " <td>2.55</td>\n",
+ " <td>0.85</td>\n",
+ " <td>1.20</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SeSr</th>\n",
+ " <td>-76782.088429</td>\n",
+ " <td>-76781.713918</td>\n",
+ " <td>-0.374511</td>\n",
+ " <td>38.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-6.0316</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>0.3431</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.641</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-1.379</td>\n",
+ " <td>1.316</td>\n",
+ " <td>1.91</td>\n",
+ " <td>0.80</td>\n",
+ " <td>2.55</td>\n",
+ " <td>0.95</td>\n",
+ " <td>1.20</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SrTe</th>\n",
+ " <td>-137269.487147</td>\n",
+ " <td>-137269.107853</td>\n",
+ " <td>-0.379295</td>\n",
+ " <td>38.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-6.0316</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>0.3431</td>\n",
+ " <td>...</td>\n",
+ " <td>-3.641</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-1.379</td>\n",
+ " <td>0.099</td>\n",
+ " <td>1.91</td>\n",
+ " <td>0.94</td>\n",
+ " <td>2.55</td>\n",
+ " <td>1.14</td>\n",
+ " <td>1.20</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>OZn</th>\n",
+ " <td>-25540.809205</td>\n",
+ " <td>-25540.911173</td>\n",
+ " <td>0.101968</td>\n",
+ " <td>30.0</td>\n",
+ " <td>8.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>2.0</td>\n",
+ " <td>-10.1355</td>\n",
+ " <td>-16.433201</td>\n",
+ " <td>1.0807</td>\n",
+ " <td>...</td>\n",
+ " <td>-6.217</td>\n",
+ " <td>-9.197</td>\n",
+ " <td>-1.194</td>\n",
+ " <td>2.541</td>\n",
+ " <td>1.10</td>\n",
+ " <td>0.46</td>\n",
+ " <td>1.55</td>\n",
+ " <td>0.43</td>\n",
+ " <td>2.25</td>\n",
+ " <td>2.22</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SZn</th>\n",
+ " <td>-29945.889373</td>\n",
+ " <td>-29946.165186</td>\n",
+ " <td>0.275813</td>\n",
+ " <td>30.0</td>\n",
+ " <td>16.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>3.0</td>\n",
+ " <td>-10.1355</td>\n",
+ " <td>-11.795100</td>\n",
+ " <td>1.0807</td>\n",
+ " <td>...</td>\n",
+ " <td>-6.217</td>\n",
+ " <td>-7.106</td>\n",
+ " <td>-1.194</td>\n",
+ " <td>0.642</td>\n",
+ " <td>1.10</td>\n",
+ " <td>0.74</td>\n",
+ " <td>1.55</td>\n",
+ " <td>0.85</td>\n",
+ " <td>2.25</td>\n",
+ " <td>2.37</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>SeZn</th>\n",
+ " <td>-57752.319875</td>\n",
+ " <td>-57752.583012</td>\n",
+ " <td>0.263137</td>\n",
+ " <td>30.0</td>\n",
+ " <td>34.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>-10.1355</td>\n",
+ " <td>-10.946000</td>\n",
+ " <td>1.0807</td>\n",
+ " <td>...</td>\n",
+ " <td>-6.217</td>\n",
+ " <td>-6.654</td>\n",
+ " <td>-1.194</td>\n",
+ " <td>1.316</td>\n",
+ " <td>1.10</td>\n",
+ " <td>0.80</td>\n",
+ " <td>1.55</td>\n",
+ " <td>0.95</td>\n",
+ " <td>2.25</td>\n",
+ " <td>2.18</td>\n",
+ " </tr>\n",
+ " <tr>\n",
+ " <th>TeZn</th>\n",
+ " <td>-118239.807676</td>\n",
+ " <td>-118240.052677</td>\n",
+ " <td>0.245001</td>\n",
+ " <td>30.0</td>\n",
+ " <td>52.0</td>\n",
+ " <td>4.0</td>\n",
+ " <td>5.0</td>\n",
+ " <td>-10.1355</td>\n",
+ " <td>-9.866700</td>\n",
+ " <td>1.0807</td>\n",
+ " <td>...</td>\n",
+ " <td>-6.217</td>\n",
+ " <td>-6.109</td>\n",
+ " <td>-1.194</td>\n",
+ " <td>0.099</td>\n",
+ " <td>1.10</td>\n",
+ " <td>0.94</td>\n",
+ " <td>1.55</td>\n",
+ " <td>1.14</td>\n",
+ " <td>2.25</td>\n",
+ " <td>1.83</td>\n",
+ " </tr>\n",
+ " </tbody>\n",
+ "</table>\n",
+ "<p>82 rows × 21 columns</p>\n",
+ "</div>"
+ ],
+ "text/plain": [
+ " energy_RS energy_ZB energy_diff Z(A) Z(B) period(A) \\\n",
+ "AgBr -108781.333959 -108781.303925 -0.030033 47.0 35.0 5.0 \n",
+ "AgCl -79397.451083 -79397.408285 -0.042797 47.0 17.0 5.0 \n",
+ "AgF -74477.428165 -74477.274407 -0.153758 47.0 9.0 5.0 \n",
+ "AgI -171339.208181 -171339.245107 0.036925 47.0 53.0 5.0 \n",
+ "AlAs -34200.077513 -34200.290775 0.213262 13.0 33.0 3.0 \n",
+ "... ... ... ... ... ... ... \n",
+ "SrTe -137269.487147 -137269.107853 -0.379295 38.0 52.0 5.0 \n",
+ "OZn -25540.809205 -25540.911173 0.101968 30.0 8.0 4.0 \n",
+ "SZn -29945.889373 -29946.165186 0.275813 30.0 16.0 4.0 \n",
+ "SeZn -57752.319875 -57752.583012 0.263137 30.0 34.0 4.0 \n",
+ "TeZn -118239.807676 -118240.052677 0.245001 30.0 52.0 4.0 \n",
+ "\n",
+ " period(B) IP(A) IP(B) EA(A) ... E_HOMO(A) E_HOMO(B) \\\n",
+ "AgBr 4.0 -8.0581 -12.649600 -1.6666 ... -4.710 -8.001 \n",
+ "AgCl 3.0 -8.0581 -13.901800 -1.6666 ... -4.710 -8.700 \n",
+ "AgF 2.0 -8.0581 -19.404301 -1.6666 ... -4.710 -11.294 \n",
+ "AgI 5.0 -8.0581 -11.257100 -1.6666 ... -4.710 -7.236 \n",
+ "AlAs 4.0 -5.7805 -9.261900 -0.3125 ... -2.784 -5.341 \n",
+ "... ... ... ... ... ... ... ... \n",
+ "SrTe 5.0 -6.0316 -9.866700 0.3431 ... -3.641 -6.109 \n",
+ "OZn 2.0 -10.1355 -16.433201 1.0807 ... -6.217 -9.197 \n",
+ "SZn 3.0 -10.1355 -11.795100 1.0807 ... -6.217 -7.106 \n",
+ "SeZn 4.0 -10.1355 -10.946000 1.0807 ... -6.217 -6.654 \n",
+ "TeZn 5.0 -10.1355 -9.866700 1.0807 ... -6.217 -6.109 \n",
+ "\n",
+ " E_LUMO(A) E_LUMO(B) r_s(A) r_s(B) r_p(A) r_p(B) r_d(A) r_d(B) \n",
+ "AgBr -0.479 0.708 1.32 0.75 1.88 0.88 2.97 1.87 \n",
+ "AgCl -0.479 0.574 1.32 0.68 1.88 0.76 2.97 1.67 \n",
+ "AgF -0.479 1.251 1.32 0.41 1.88 0.37 2.97 1.43 \n",
+ "AgI -0.479 0.213 1.32 0.90 1.88 1.07 2.97 1.72 \n",
+ "AlAs 0.695 0.064 1.09 0.85 1.39 1.04 1.94 2.02 \n",
+ "... ... ... ... ... ... ... ... ... \n",
+ "SrTe -1.379 0.099 1.91 0.94 2.55 1.14 1.20 1.83 \n",
+ "OZn -1.194 2.541 1.10 0.46 1.55 0.43 2.25 2.22 \n",
+ "SZn -1.194 0.642 1.10 0.74 1.55 0.85 2.25 2.37 \n",
+ "SeZn -1.194 1.316 1.10 0.80 1.55 0.95 2.25 2.18 \n",
+ "TeZn -1.194 0.099 1.10 0.94 1.55 1.14 2.25 1.83 \n",
+ "\n",
+ "[82 rows x 21 columns]"
+ ]
+ },
+ "execution_count": 8,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
"source": [
"# load data\n",
"RS_structures = read(\"data/compressed_sensing/RS_structures.xyz\", index=':')\n",
@@ -208,14 +2611,34 @@
},
{
"cell_type": "code",
- "execution_count": null,
+ "execution_count": 10,
"metadata": {
"ExecuteTime": {
- "end_time": "2020-12-09T21:31:49.786278Z",
- "start_time": "2020-12-09T21:31:49.391244Z"
+ "end_time": "2021-01-15T11:11:40.966163Z",
+ "start_time": "2021-01-15T11:11:40.578468Z"
}
},
- "outputs": [],
+ "outputs": [
+ {
+ "data": {
+ "image/png": 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nbEyyNcnWvXv3jqlSSVp5eguIJC8HvgFcWFVPzei+G3h1VZ0CfBH41myfU1Wbq2q6qqanpqbGV7AkrTC9BESSQxmEw1VV9c2Z/VX1VFU9001vAQ5NsnrCZUrSitbHVUwBLgMerKovzDLmVd04kqxjUOePJ1elJKmPq5hOBz4K3JdkW9f2+8AagKq6FDgH+GSSfcBPgXOrqnqoVZJWrIkHRFXdDuQAYy4GLp5MRVqsRv3V+o6L3jvmSqSVyV9SS5KaDAhJUpMBIUlqMiAkSU0GhCSpyYCQJDUZEJKkJgNCktRkQEiSmrKc7mAxPT1dW7dundeyPmta87ESf8XtL9wnZxJ/6yR3VdV0q889CElSkwEhSWoyICRJTQaEJKnJgJAkNRkQkqQmA0KS1NRLQCQ5M8nDSbYn2dToT5I/7vrvTXJaH3VK0ko28YBIsgq4BDgLOBnYkOTkGcPOAk7qXhuBL020SElSL3sQ64DtVfVoVT0HfA04e8aYs4Gv1sAPgFckOWbShUrSSnZID995HPDY0PxO4E0jjDkO2D3zw5JsZLCXAfBMkoe76dXAEwtRcM+Wy3rA8lmXf1yP/EHPlbx0Y9smPfxtlt0/X6N6iX/rV8/W0UdApNE284ZQo4wZNFZtBja/6EuSrbPdX2QpWS7rActnXZbLeoDrshgtpvXo4xDTTuCEofnjgV3zGCNJGqM+AuJO4KQkJyY5DDgXuG7GmOuAj3VXM70ZeLKqXnR4SZI0PhM/xFRV+5JcANwErAIur6oHknyi678U2AKsB7YDzwK/NY+vetFhpyVquawHLJ91WS7rAa7LYrRo1mNZPQ9CkrRw/CW1JKnJgJAkNS2bgEhyZJJbkjzSvR8xy7gdSe5Lsi3J/J5POgbL5fYjI6zHGUme7P7+25J8to86DyTJ5Un2JLl/lv4lsT1gpHVZKtvkhCS3JnkwyQNJPt0YsyS2y4jr0v92qapl8QL+M7Cpm94E/MEs43YAq/uud0ZNq4C/A14DHAbcA5w8Y8x64AYGvxF5M3BH33XPcz3OAP6y71pHWJe3AacB98/Sv+i3x0Gsy1LZJscAp3XThwN/uxT/PTmIdel9uyybPQgGt+e4spu+EvhAj7UcrOVy+5FR1mNJqKrbgJ/MMWQpbA9gpHVZEqpqd1Xd3U0/DTzI4A4Lw5bEdhlxXXq3nALi6Op+K9G9HzXLuAJuTnJXd5uOxWC2W4sc7Ji+jVrjW5Lck+SGJK+bTGkLbilsj4OxpLZJkrXAG4E7ZnQtue0yx7pAz9ulj1ttzFuS7wCvanR95iA+5vSq2pXkKOCWJA91/4fVpwW9/UiPRqnxbuDVVfVMkvXAtxjctXepWQrbY1RLapskeTnwDeDCqnpqZndjkUW7XQ6wLr1vlyW1B1FV76qq1zde3wYe378r2b3vmeUzdnXve4BrGRwW6dtyuf3IAWusqqeq6pluegtwaJLVkytxwSyF7TGSpbRNkhzK4D+oV1XVNxtDlsx2OdC6LIbtsqQC4gCuA87rps8Dvj1zQJKXJTl8/zTwHqB5ZceELZfbjxxwPZK8Kkm66XUM/hn88cQrfemWwvYYyVLZJl2NlwEPVtUXZhm2JLbLKOuyGLbLkjrEdAAXAdckOR/4e+A3AJIcC3y5qtYDRwPXdn/zQ4A/raobe6r3H9Xkbj8yViOuxznAJ5PsA34KnFvdJRuLSZKrGVxFsjrJTuBzwKGwdLbHfiOsy5LYJsDpwEeB+5Js69p+H1gDS267jLIuvW8Xb7UhSWpaToeYJEkLyICQJDUZEJKkJgNCktRkQEiSmgwISVKTASFJajIgpAWW5INJKsk/H2r7eJLdQ/f235bkV/usUzoQfygnLbAk1wAnAtdX1ee7tkuAu6vqsj5rkw6GexDSAuruzvmvgPOBDUNdvwpsay4kLVIGhLSwPgB8p6ruBf7P0CMvXwd8Zejw0mJ5Fok0q+V0sz5pMdgAbO6mrwE2JNkL7KmqN/RXlnTw3IOQFkiSVzJ4vsj+OwR/HfgI8Abgob7qkubLgJAWzjnAlqr6vwBV9T+B/wWchgGhJcirmKQFkuSvGOwtDD868pXA7QxOUj/RtRXw1v1PC5MWKwNCktTkISZJUpMBIUlqMiAkSU0GhCSpyYCQJDUZEJKkJgNCktT0/wF/zGq1lBw1cgAAAABJRU5ErkJggg==\n",
+ "text/plain": [
+ "<Figure size 432x288 with 1 Axes>"
+ ]
+ },
+ "metadata": {
+ "needs_background": "light"
+ },
+ "output_type": "display_data"
+ },
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Standard deviation: 0.448 eV/atom\n"
+ ]
+ }
+ ],
"source": [
"plt.hist(df['energy_diff'].tolist(), bins=30)\n",
"plt.xlabel('$\\Delta E$')\n",
@@ -230,7 +2653,7 @@
"source": [
"With the SISSO method, we are able to predict the energy differences from the atomic features with an accuracy of 0.035 eV/atom. However, due to computational limit we will target an accuracy of around 0.1 eV/atom in this tutorial. \n",
"\n",
- "Now let us define a function get_data that uses the data frame df_data to define the target vector $\\mathbf{P}$ of energy differences and constructs the descriptor matrix $\\mathbf{D}$ of combined features. The arguments selected_feature_list and allowed_operations specify which primary features and which arithmetic operations should be used to build the new derived features."
+ "Now let us define a function get_data that uses the data frame df to define the target vector $\\mathbf{P}$ of energy differences and constructs the descriptor matrix $\\mathbf{D}$ of combined features. The arguments selected_feature_list and allowed_operations specify which primary features and which arithmetic operations should be used to build the new derived features."
]
},
{
@@ -248,7 +2671,7 @@
" # add both '(A)', '(B)' to each feature\n",
" selected_featureAB_list = [f+A_or_B for f in selected_feature_list for A_or_B in ['(A)', '(B)']]\n",
" \n",
- " # extract energy differences and selected features from df_data \n",
+ " # extract energy differences and selected features from df \n",
" P = df['energy_diff'].values\n",
" df_features = df[selected_featureAB_list]\n",
" \n",
@@ -635,7 +3058,8 @@
"<li>Visualize the 2D descriptors in a structure map.</li>\n",
"<li>Experiment with different settings and investigate the influence of the input parameters on the results. (OPTIONAL)</li>\n",
"</div>\n",
- "Note the size of the feature space, the needed time to run the code and the accuracy (using the default settings)!"
+ "Note the size of the feature space, the needed time to run the code and the accuracy (using the default settings)!\n",
+ "To deal with larger feature spaces, note that in this chapter an optimized c++ implementation of the SISSO code will be used."
]
},
{