diff --git a/compressed_sensing.ipynb b/compressed_sensing.ipynb
index cb7d8605b9b11ffa44ec1a746a2bdfe880bc0718..bfee0c66297bdeb19c1c2b58d3a79cbab978b9d8 100644
--- a/compressed_sensing.ipynb
+++ b/compressed_sensing.ipynb
@@ -83,8 +83,8 @@
"execution_count": 1,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-01-15T11:30:45.407520Z",
- "start_time": "2021-01-15T11:30:44.387278Z"
+ "end_time": "2021-02-05T11:34:54.071622Z",
+ "start_time": "2021-02-05T11:34:52.319198Z"
}
},
"outputs": [
@@ -103,7 +103,7 @@
{
"data": {
"application/vnd.jupyter.widget-view+json": {
- "model_id": "f50ed1a735384557bba663ccd657391a",
+ "model_id": "5e06b0fdf10d4dd7933e31fcac5c96fc",
"version_major": 2,
"version_minor": 0
},
@@ -443,9 +443,8 @@
"from IPython.display import HTML\n",
"from jupyter_jsmol import JsmolView\n",
"\n",
- "\n",
"import nglview\n",
- "from ase.io import read\n",
+ "from ase.units import J\n",
"\n",
"from compressed_sensing.sisso import SissoRegressor\n",
"from compressed_sensing.combine_features import combine_features\n",
@@ -454,6 +453,11 @@
"from compressed_sensing.visualizer import Visualizer\n",
"from cpp_sisso import generate_fs, SISSORegressor, generate_phi_0_from_csv, FeatureSpace, get_max_number_feats\n",
"\n",
+ "from atomicfeaturespackage.AtomicProperties import atomic_properties_lda2015\n",
+ "from nomad import client, config\n",
+ "from nomad.client import ArchiveQuery\n",
+ "from nomad.metainfo import units\n",
+ "\n",
"# set display options for the notebook \n",
"# %matplotlib inline\n",
"warnings.filterwarnings('ignore')"
@@ -481,2125 +485,115 @@
},
{
"cell_type": "code",
- "execution_count": 2,
- "metadata": {
- "ExecuteTime": {
- "end_time": "2021-01-15T11:30:46.044492Z",
- "start_time": "2021-01-15T11:30:45.409164Z"
- }
- },
- "outputs": [],
- "source": [
- "from nomad import client, config\n",
- "from nomad.client import ArchiveQuery\n",
- "from nomad.metainfo import units"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 4,
+ "execution_count": null,
"metadata": {
"ExecuteTime": {
- "end_time": "2021-01-15T11:31:40.150875Z",
- "start_time": "2021-01-15T11:31:40.142797Z"
+ "start_time": "2021-02-05T11:35:25.112Z"
}
},
"outputs": [],
"source": [
- "max_entries = 200\n",
- "\n",
- "query = ArchiveQuery(\n",
- " query={\n",
- " '$and':\n",
- " [{'datasets': 'Octet-Binaries-RS-vs-ZB'}]\n",
- " },\n",
- "\n",
- " required={\n",
- " 'section_run':{\n",
- " 'section_single_configuration_calculation':{\n",
- " \"energy_total\": '*',\n",
+ "def get_query():\n",
+ " query = ArchiveQuery(\n",
+ " query={\n",
+ " '$and':\n",
+ " [{'datasets': 'Octet-Binaries-RS-vs-ZB'}]\n",
+ " },\n",
+ "\n",
+ " required={\n",
+ " 'section_run':{\n",
+ " 'section_single_configuration_calculation':{\n",
+ " \"energy_total\": '*',\n",
+ " },\n",
+ " 'section_system':{\n",
+ " 'atom_labels':'*',\n",
+ " 'atom_positions':'*',\n",
+ " 'section_symmetry':{\n",
+ " 'space_group_number': '*', \n",
+ " } \n",
+ " }, \n",
+ " }\n",
+ " },\n",
+ "\n",
+ " per_page=40,\n",
+ " parallel=5,\n",
+ " max=200)\n",
+ " return query\n",
+ "\n",
+ "def get_target(query):\n",
+ " df_target = pd.DataFrame()\n",
+ " for entry in query:\n",
+ " calculation = entry.section_run[0]\n",
+ " atom_labels = calculation.section_system[0].atom_labels\n",
+ " df_target=df_target.append({\n",
+ " \"A\": atom_labels[0],\n",
+ " \"B\": atom_labels[1],\n",
+ " \"space_group\": calculation.section_system[0].section_symmetry[0].space_group_number,\n",
+ " \"energy\": calculation.section_single_configuration_calculation[0].energy_total.magnitude,\n",
+ " \"positions\": calculation.section_system[0].atom_positions.magnitude,\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)"
+ " ignore_index=True\n",
+ " )\n",
+ "\n",
+ " df_target['compound'] = df_target['A'] + df_target['B'] \n",
+ " df_RS = df_target.query('space_group==225 or space_group==221').set_index('compound').sort_index()\n",
+ " df_ZB = df_target.query('space_group==216 or space_group==227').set_index('compound').sort_index()\n",
+ " df_target = df_RS[['A','B', 'positions']]\n",
+ " df_target['energy_diff']=(df_RS['energy']-df_ZB['energy'])/2\n",
+ " df_target['min_struc_type']=np.where(df_RS['energy']<df_ZB['energy'],'RS','ZB')\n",
+ "\n",
+ " # convert J in eV and m in AA\n",
+ " df_target['energy_diff'] *= J\n",
+ " df_target['positions'] *= 10**10\n",
+ " return df_target[['A', 'B', 'energy_diff', 'min_struc_type', 'positions']]\n",
+ "\n",
+ "# get data (chemical formulas and RS-ZB energy difference) from query\n",
+ "query = get_query()\n",
+ "df_target = get_target(query)\n",
+ "df_target"
]
},
{
"cell_type": "code",
- "execution_count": 6,
- "metadata": {
- "ExecuteTime": {
- "end_time": "2021-01-15T11:31:50.171972Z",
- "start_time": "2021-01-15T11:31:48.658944Z"
- },
- "scrolled": true
- },
+ "execution_count": null,
+ "metadata": {},
"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.magnitude,\n",
- " },\n",
- " ignore_index=True\n",
- " )"
+ "def get_features(elements, features, rename_dict={}): \n",
+ " features_data = [[atomic_properties_lda2015.symbol(el).get('atomic_'+f) for f in features] for el in elements]\n",
+ " df_features = pd.DataFrame(features_data, index=elements, columns=features).sort_values('number')\n",
+ " df_features = df_features.rename(columns=rename_dict)\n",
+ " feautures = df_features.columns.tolist()\n",
+ " return df_features, features\n",
+ "\n",
+ "# get features from atomicfeaturespackage\n",
+ "features = ['number', 'r_s', 'r_p', 'r_d', 'period', 'ea', 'ip', 'homo', 'lumo']\n",
+ "rename_dict = {'number': 'Z', 'ea': 'EA', 'ip': 'IP', 'homo': 'E_HOMO', 'lumo':'E_LUMO'}\n",
+ "elements = np.unique(df_target[['A', 'B']])\n",
+ "\n",
+ "df_features, features = get_features(elements, features, rename_dict=rename_dict)\n",
+ "df_features"
]
},
{
"cell_type": "code",
- "execution_count": 7,
- "metadata": {
- "ExecuteTime": {
- "end_time": "2021-01-15T11:31:50.801057Z",
- "start_time": "2021-01-15T11:31:50.792958Z"
- }
- },
- "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": 10,
- "metadata": {
- "ExecuteTime": {
- "end_time": "2021-01-15T11:33:01.668703Z",
- "start_time": "2021-01-15T11:33:01.655968Z"
- }
- },
+ "execution_count": null,
+ "metadata": {},
"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'])/2\n",
- "df['min_struc_type']=np.where(df_RS['energy']<df_ZB['energy'],'RS','ZB')"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 11,
- "metadata": {
- "ExecuteTime": {
- "end_time": "2021-01-15T11:33:02.273614Z",
- "start_time": "2021-01-15T11:33:02.253972Z"
- }
- },
- "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>-4.811884e-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>-2.463470e-20</td>\n",
- " <td>RS</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>AgI</th>\n",
- " <td>5.916105e-21</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>AlAs</th>\n",
- " <td>3.416832e-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>3.508100e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>AlSb</th>\n",
- " <td>2.513314e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>BAs</th>\n",
- " <td>1.401870e-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>1.632979e-19</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>BSb</th>\n",
- " <td>9.306230e-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>1.108446e-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>7.929821e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>BeTe</th>\n",
- " <td>7.507575e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>C2</th>\n",
- " <td>4.211488e-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>-1.348414e-20</td>\n",
- " <td>RS</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>CdS</th>\n",
- " <td>1.164347e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>CdSe</th>\n",
- " <td>1.338970e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>CdTe</th>\n",
- " <td>1.835126e-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>-5.246522e-21</td>\n",
- " <td>RS</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>LiCl</th>\n",
- " <td>-6.149392e-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>-3.721452e-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>-8.860326e-21</td>\n",
- " <td>RS</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>MgTe</th>\n",
- " <td>-7.356053e-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>4.472730e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>SiC</th>\n",
- " <td>1.071894e-19</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>Sn2</th>\n",
- " <td>2.717917e-21</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>SnC</th>\n",
- " <td>7.266480e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>SnGe</th>\n",
- " <td>1.308391e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>SnSi</th>\n",
- " <td>2.164682e-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>4.419017e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>ZnSe</th>\n",
- " <td>4.215918e-20</td>\n",
- " <td>ZB</td>\n",
- " </tr>\n",
- " <tr>\n",
- " <th>ZnTe</th>\n",
- " <td>3.925354e-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 -4.811884e-21 RS\n",
- "AgCl -6.856880e-21 RS\n",
- "AgF -2.463470e-20 RS\n",
- "AgI 5.916105e-21 ZB\n",
- "AlAs 3.416832e-20 ZB\n",
- "... ... ...\n",
- "SrTe -6.076972e-20 RS\n",
- "ZnO 1.633710e-20 ZB\n",
- "ZnS 4.419017e-20 ZB\n",
- "ZnSe 4.215918e-20 ZB\n",
- "ZnTe 3.925354e-20 ZB\n",
- "\n",
- "[82 rows x 2 columns]"
- ]
- },
- "execution_count": 11,
- "metadata": {},
- "output_type": "execute_result"
- }
- ],
- "source": [
- "df"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 8,
- "metadata": {
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- "end_time": "2021-01-15T11:11:37.791369Z",
- "start_time": "2021-01-15T11:11:37.661152Z"
- },
- "scrolled": true
- },
- "outputs": [
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- " <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",
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- " <th>...</th>\n",
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- " <th>E_LUMO(A)</th>\n",
- " <th>E_LUMO(B)</th>\n",
- " <th>r_s(A)</th>\n",
- " <th>r_s(B)</th>\n",
- " <th>r_p(A)</th>\n",
- " <th>r_p(B)</th>\n",
- " <th>r_d(A)</th>\n",
- " <th>r_d(B)</th>\n",
- " </tr>\n",
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- " <tbody>\n",
- " <tr>\n",
- " <th>AgBr</th>\n",
- " <td>-108781.333959</td>\n",
- " <td>-108781.303925</td>\n",
- " <td>-0.030033</td>\n",
- " <td>47.0</td>\n",
- " <td>35.0</td>\n",
- " <td>5.0</td>\n",
- " <td>4.0</td>\n",
- " <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",
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- " <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>-7.239</td>\n",
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- " <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",
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- " <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",
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- " <td>3.0</td>\n",
- " <td>-5.7805</td>\n",
- " <td>-9.750600</td>\n",
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- " <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",
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- " <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",
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- " <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",
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- " <tr>\n",
- " <th>BaS</th>\n",
- " <td>-117910.270940</td>\n",
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- " <td>-0.319762</td>\n",
- " <td>56.0</td>\n",
- " <td>16.0</td>\n",
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- " <td>-11.795100</td>\n",
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- " <td>-7.106</td>\n",
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- " <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",
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- " <th>BaSe</th>\n",
- " <td>-145716.769672</td>\n",
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- " <td>34.0</td>\n",
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- " <td>-6.654</td>\n",
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- " <td>0.80</td>\n",
- " <td>2.63</td>\n",
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- " <td>2.18</td>\n",
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- " <tr>\n",
- " <th>BaTe</th>\n",
- " <td>-206204.229045</td>\n",
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- " <td>56.0</td>\n",
- " <td>52.0</td>\n",
- " <td>6.0</td>\n",
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- " <td>-5.5157</td>\n",
- " <td>-9.866700</td>\n",
- " <td>0.2780</td>\n",
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- " <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",
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- " <td>0.80</td>\n",
- " <td>1.21</td>\n",
- " <td>0.95</td>\n",
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- " <td>2.18</td>\n",
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- " <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",
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- " <td>-9.4594</td>\n",
- " <td>-9.866700</td>\n",
- " <td>0.6305</td>\n",
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- " <td>-5.600</td>\n",
- " <td>-6.109</td>\n",
- " <td>-2.098</td>\n",
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- " <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",
- "ZB_structures = read(\"data/compressed_sensing/ZB_structures.xyz\", index=':')\n",
- "\n",
- "def generate_table(RS_structures, ZB_structures):\n",
- "\n",
- " for RS, ZB in zip(RS_structures, ZB_structures):\n",
- " energy_diff = RS.info['energy'] - ZB.info['energy']\n",
- " min_struc_type = 'RS' if energy_diff < 0 else 'ZB'\n",
- " struc_obj_min = RS if energy_diff < 0 else ZB\n",
- "\n",
- " yield [RS.info['energy'], ZB.info['energy'],\n",
- " energy_diff, min_struc_type,\n",
- " RS.info['Z'], ZB.info['Z'],\n",
- " RS.info['period'], ZB.info['period'],\n",
- " RS.info['IP'], ZB.info['IP'],\n",
- " RS.info['EA'], ZB.info['EA'],\n",
- " RS.info['E_HOMO'], ZB.info['E_HOMO'],\n",
- " RS.info['E_LUMO'], ZB.info['E_LUMO'],\n",
- " RS.info['r_s'], ZB.info['r_s'],\n",
- " RS.info['r_p'], ZB.info['r_p'],\n",
- " RS.info['r_d'], ZB.info['r_d'],\n",
- " RS, ZB, struc_obj_min]\n",
- " \n",
- " \n",
- "df = pd.DataFrame(\n",
- " generate_table(RS_structures, ZB_structures),\n",
- " columns=['energy_RS', 'energy_ZB', \n",
- " 'energy_diff', 'min_struc_type', \n",
- " 'Z(A)', 'Z(B)', \n",
- " 'period(A)', 'period(B)', \n",
- " 'IP(A)', 'IP(B)', \n",
- " 'EA(A)', 'EA(B)', \n",
- " 'E_HOMO(A)', 'E_HOMO(B)', \n",
- " 'E_LUMO(A)', 'E_LUMO(B)', \n",
- " 'r_s(A)', 'r_s(B)', \n",
- " 'r_p(A)', 'r_p(B)', \n",
- " 'r_d(A)', 'r_d(B)',\n",
- " 'struc_obj_RS', 'struc_obj_ZB', 'struc_obj_min'],\n",
- " index=list(RS.get_chemical_formula() for RS in RS_structures)\n",
- ")\n",
- "\n",
- "# print data without structure objects\n",
- "df_reduced=df.drop(['struc_obj_RS', 'struc_obj_ZB', 'struc_obj_min', 'min_struc_type'], axis=1)\n",
- "df_reduced"
+ "def sort_AB_wrt_electronegativity(df_target, df_features):\n",
+ " df_features['EN'] = -(df_features['IP'] + df_features['EA'])/2\n",
+ " df_en = df_target[['A', 'B']].merge(df_features['EN'], left_on='A', right_index=True)\n",
+ " df_en = df_en.merge(df_features['EN'], left_on='B', right_index=True, suffixes=('_A', '_B'),)\n",
+ " df_en = df_en.sort_index()\n",
+ " AB = np.where(df_en['EN_A'] < df_en['EN_B'], [df_en['A'], df_en['B']], [df_en['B'], df_en['A']])\n",
+ " df_target.index = np.where(AB[0]==AB[1], AB[0]+'2', AB.sum(0),)\n",
+ " df_target[['A', 'B',]] = AB.T\n",
+ " df_features.drop('EN', axis=1, inplace=True)\n",
+ " return df_target\n",
+ "\n",
+ "# sort A and B in chemical formula AB with respect to electronegativity of A and B\n",
+ "df_target = sort_AB_wrt_electronegativity(df_target, df_features)"
]
},
{
diff --git a/compressed_sensing/utils.py b/compressed_sensing/utils.py
deleted file mode 100644
index e8852082bd6e80f802defd7388a398ab85a34f2d..0000000000000000000000000000000000000000
--- a/compressed_sensing/utils.py
+++ /dev/null
@@ -1,23 +0,0 @@
-def generate_structures (RS_structures, ZB_structures):
-
- for i in range (len(RS_structures)):
- bulk_atoms = RS_structures[i].repeat(rep=3).get_chemical_symbols()
- bulk_positions = RS_structures[i].repeat(rep=3).get_positions()
- formula = RS_structures[i].get_chemical_formula()
- file = open("data/compressed_sensing/structures/RS_structures/"+formula+".xyz","w")
- file.write ("%d\n\n"%54)
- for j in range (len(bulk_positions)):
- file.write (bulk_atoms[j])
- file.write ("\t%f\t%f\t%f\n"%(bulk_positions[j][0],bulk_positions[j][1],bulk_positions[j][2]))
- file.close()
-
- for i in range (len(ZB_structures)):
- bulk_atoms = ZB_structures[i].repeat(rep=3).get_chemical_symbols()
- bulk_positions = ZB_structures[i].repeat(rep=3).get_positions()
- formula = ZB_structures[i].get_chemical_formula()
- file = open("data/compressed_sensing/structures/ZB_structures/"+formula+".xyz","w")
- file.write ("%d\n\n"%54)
- for j in range (len(bulk_positions)):
- file.write (bulk_atoms[j])
- file.write ("\t%f\t%f\t%f\n"%(bulk_positions[j][0],bulk_positions[j][1],bulk_positions[j][2]))
- file.close()
diff --git a/compressed_sensing/visualizer.py b/compressed_sensing/visualizer.py
index bada66555ce74fc2511265ca9df3476d554bacc6..7892bcf5e43bfe9572f40bf4af91469bc7e9c300 100644
--- a/compressed_sensing/visualizer.py
+++ b/compressed_sensing/visualizer.py
@@ -404,7 +404,7 @@ class Visualizer:
structure_l = self.df_selected[self.df_selected['Chem Formula'] ==
self.widg_compound_text_l.value]['Structure'].values[0]
self.viewer_l.script(
- "load data/compressed_sensing/structures/" + structure_l + "_structures/"
+ "load data/compressed_sensing/structures/"
+ self.widg_compound_text_l.value + ".xyz")
symbols_RS = self.RS_symbols
@@ -438,7 +438,7 @@ class Visualizer:
structure_r = self.df_selected[self.df_selected['Chem Formula'] ==
self.widg_compound_text_r.value]['Structure'].values[0]
self.viewer_r.script(
- "load data/compressed_sensing/structures/" + structure_r + "_structures/"
+ "load data/compressed_sensing/structures/"
+ self.widg_compound_text_r.value + ".xyz")
symbols_RS = self.RS_symbols
@@ -604,17 +604,11 @@ class Visualizer:
else:
self.widg_checkbox_l.value = True
- def view_structure_RS_l(self, formula):
- self.viewer_l.script("load data/compressed_sensing/structures/RS_structures/" + formula + ".xyz")
+ def view_structure_l(self, formula):
+ self.viewer_l.script("load data/compressed_sensing/structures/" + formula + ".xyz")
- def view_structure_RS_r(self, formula):
- self.viewer_r.script("load data/compressed_sensing/structures/RS_structures/" + formula + ".xyz")
-
- def view_structure_ZB_l(self, formula):
- self.viewer_l.script("load data/compressed_sensing/structures/ZB_structures/" + formula + ".xyz")
-
- def view_structure_ZB_r(self, formula):
- self.viewer_r.script("load data/compressed_sensing/structures/ZB_structures/" + formula + ".xyz")
+ def view_structure_r(self, formula):
+ self.viewer_r.script("load data/compressed_sensing/structures/" + formula + ".xyz")
def update_point_RS(self, trace, points, selector):
# changes the points labeled with a cross on the map.
@@ -659,10 +653,10 @@ class Visualizer:
formula = trace['text'][points.point_inds[0]]
if self.widg_checkbox_l.value:
self.widg_compound_text_l.value = formula
- self.view_structure_RS_l(formula)
+ self.view_structure_l(formula)
if self.widg_checkbox_r.value:
self.widg_compound_text_r.value = formula
- self.view_structure_RS_r(formula)
+ self.view_structure_r(formula)
def update_point_ZB(self, trace, points, selector):
if not points.point_inds:
@@ -706,10 +700,10 @@ class Visualizer:
formula = trace['text'][points.point_inds[0]]
if self.widg_checkbox_l.value:
self.widg_compound_text_l.value = formula
- self.view_structure_ZB_l(formula)
+ self.view_structure_l(formula)
if self.widg_checkbox_r.value:
self.widg_compound_text_r.value = formula
- self.view_structure_ZB_r(formula)
+ self.view_structure_r(formula)
def show(self):