diff --git a/embedding/Embedding.bkr b/embedding/Embedding.bkr
index 735bc52dc2268639356655c4e4ecf10c8ba43843..f3d33da34d9a040cc1471348d5355d27c927e4ef 100644
--- a/embedding/Embedding.bkr
+++ b/embedding/Embedding.bkr
@@ -143,7 +143,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 366
+ "height": 367
},
"evaluatorReader": true,
"lineCount": 32
@@ -448,7 +448,7 @@
"innertype": "Html",
"object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\nvar run_lasso = function() {\n $(\"#lasso_result_button\").removeClass(\"active\").addClass(\"disabled\");\n getFeatures();\n getEmbedMethod();\n getStandardize();\n getUnits();\n beaker.evaluate(\"lasso_cell\"); // evaluate cells with tag \"lasso_cell\"\n // view_result()\n};\nvar reset_lasso = function(){\n beaker.evaluate(\"lasso_gui\");\n};\nvar getFeatures = function() {\n beaker.selected_feature_list = [];\n $('#lasso_features_select input:checkbox').each(function () {\n if(this.checked )\n beaker.selected_feature_list.push(this.value);\n });\n};\n \nvar getUnits = function() {\n beaker.units = $(\"#units_select\").val();\n};\n \nvar getEmbedMethod = function() {\n beaker.embed_method = \"pca\";\n $('#embed_method_selector input:radio').each(function () {\n if(this.checked )\n beaker.embed_method = this.value;\n });\n};\n \nvar getStandardize = function() {\n beaker.standardize = \"yes\";\n $('#standardize input:radio').each(function () {\n if(this.checked )\n beaker.standardize = this.value;\n });\n};\n \nbeaker.view_result = function(result_link) {\n// beaker.evaluate(\"lasso_viewer_result\").then(function(x) {\n $(\"#lasso_result_button\").attr(\"href\", result_link);\n// }); \n $(\"#lasso_result_button\").removeClass(\"disabled\").addClass(\"active\");\n}\n</script>\n<style type=\"text/css\">\n label {\n font-size: 18px;\n }\n .lasso_control{\n font-size: 18px;\n } \n.lasso_form_group input {\n width: 15px;\n height: 15px;\n padding: 0;\n margin:0;\n padding-right:5px; \n vertical-align: bottom;\n top: -1px;\n} \n .lasso_selection_description{\n padding: 10px 15px;\n }\n</style>\n<div class=\"lasso_control\">\n <div class=\"row\">\n <p class=\"lasso_selection_description\"><b>Primary features </b>\n (hover the mouse pointer over the feature names to see a full description):</p>\n <form id=\"lasso_features_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_ionization_potential\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic ionization potential\"><i>IP</i> </span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_electron_affinity\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic electron affinity\"> <i>EA</i></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_homo\" type=\"checkbox\"> <span title=\"Energy of highest occupied molecular orbital\"><i>E</i> <sub>HOMO</sub></span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"atomic_lumo\" type=\"checkbox\"> <span title=\"Energy of lowest unoccupied molecular orbital\"> <i>E</i> <sub>LUMO</sub> </span> </label>\n \n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_rs_max\" checked=\"\" type=\"checkbox\"> <span title=\"Radius at which the radial probability density of the valence s orbital is maximum\"> <i>r</i><sub>s</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_rp_max\" checked=\"\" type=\"checkbox\"> <span title=\"Radius at which the radial probability density of the valence p orbital is maximum\"> <i>r</i><sub>p</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_rd_max\" checked=\"\" type=\"checkbox\"> <span title=\"Radius at which the radial probability density of the valence d orbital is maximum\"> <i>r</i><sub>d</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_number\" type=\"checkbox\"> <span title=\"Atomic number\"> <i>Z</i> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_number_valence_electrons\" type=\"checkbox\"> <span title=\"Number of valence electrons\"> <i>Z</i><sub>val</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"period\" type=\"checkbox\"> <span title=\"Period (in the periodic table)\"> <i>n</i> <sub>period</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_r_by_2_dimer\" type=\"checkbox\"> <span title=\"Bond length of the dimer\"> <i>d</i> <sub>dimer</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_electronic_binding_energy_dimer\" type=\"checkbox\"> <span title=\"Binding energy of the dimer\"> <i>E</i> <sub>b</sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-3\"> <input value=\"atomic_homo_lumo_diff\" type=\"checkbox\"> <span title=\"HOMO-LUMO gap of the dimer\"> Δ<i>E</i><sub>HL</sub> </span> </label>\n \n<!--- <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"Es/sqrt(Zval)\" > \n <span title=\"Energy of the valence s orbital(s) divided by the square root of the number of valence electrons. [Phys. Rev. B 85, 104104 (2012)]\"> <i>E</i><sub>s</sub>/sqrt(<i>Z</i> <sub>val</sub>) </span> </label>\n <label class =\"col-xs-4 col-md-4 col-lg-3\"> <input type=\"checkbox\" value=\"Ep/sqrt(Zval)\" > \n <span title=\"Energy of the valence p orbital(s) divided by the square root of the number of valence electrons. [Phys. Rev. B 85, 104104 (2012)]\"> <i>E</i><sub>p</sub>/sqrt(<i>Z</i> <sub>val</sub>) </span> </label>\n--> \n </div>\n </form>\n </div> <!-- End of row-->\n \n <br>\n <div class=\"row\"> <!-- Start of row-->\n <p class=\"lasso_selection_description\"><b>Units of measurement: </b> \n <select id=\"units_select\">\n <option value=\"eV_angstrom\"> [energy]=eV; [length]=angstrom</option>\n <option value=\"J_m\"> [energy]=J; [length]=m</option>\n <option value=\"kcal/mol_angstrom\"> [energy]=kcal/mol; [length]=angstrom</option>\n </select> </p>\n </div><!-- End of row-->\n \n <br>\n <div class=\"row\"> <!-- Start of second row-->\n <div class=\"lasso_form_group\">\n <p class=\"lasso_selection_description\"><b>Embedding methods:</b> </p>\n <div id=\"embed_method_selector\">\n <label class=\"col-xs-4 col-md-4 col-lg-4\"><input name=\"inlineRadioOptions\" id=\"inlineRadio1\" value=\"pca\" checked=\"\" type=\"radio\"> Principal Component Analysis (PCA) [<a href=\"https://en.wikipedia.org/wiki/Principal_component_analysis\" target=\"_blank\">more info</a>]</label>\n <label class=\"col-xs-4 col-md-4 col-lg-4\"><input name=\"inlineRadioOptions\" id=\"inlineRadio2\" value=\"mds\" type=\"radio\"> Multidimensional scaling (MDS) [<a href=\"https://en.wikipedia.org/wiki/Multidimensional_scaling\" target=\"_blank\">more info</a>]</label>\n <label class=\"col-xs-4 col-md-4 col-lg-4\"><input name=\"inlineRadioOptions\" id=\"inlineRadio3\" value=\"tsne_pca\" type=\"radio\"> t-Distributed Stochastic Neighbor Embedding (t-SNE) [<a href=\"https://en.wikipedia.org/wiki/T-distributed_stochastic_neighbor_embedding\" target=\"_blank\">more info</a>]</label>\n </div> \n </div>\n </div><!-- End of row--> \n <div class=\"row\"> <!-- Start of second row-->\n <div class=\"lasso_form_group\">\n <p class=\"lasso_selection_description\"><b>Scale data to unit-variance:</b>\n (data are centered around the mean in any case) [<a href=\"https://en.wikipedia.org/wiki/Feature_scaling\" target=\"_blank\">more info</a>]</p>\n <div id=\"standardize\">\n <label class=\"col-xs-4 col-md-4 col-lg-4\"><input name=\"inlineRadioOptionsStandardize\" id=\"inlineRadio4\" value=\"True\" checked=\"\" type=\"radio\"> yes </label>\n <label class=\"col-xs-4 col-md-4 col-lg-4\"><input name=\"inlineRadioOptionsStandardize\" id=\"inlineRadio5\" value=\"False\" type=\"radio\"> no </label>\n </div> \n </div>\n </div><!-- End of row--> \n <br>\n\n<!-- <span title=''> <img src=\"http://images.clipartpanda.com/question-purzen_Icon_with_question_mark_Vector_Clipart.png\" style=\"height: 30px; width: 30px;\"> </span> -->\n <button class=\"btn btn-default\" onclick=\"run_lasso()\">RUN TWO-DIMENSIONAL EMBEDDING</button>\n <button class=\"btn btn-default\" onclick=\"reset_lasso()\">RESET</button>\n <label title=\"This button becomes active when the run is finished. By clicking it, an interactive structural-similarity plot will be opened\"> <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"lasso_result_button\">View interactive 2D scatter plot</a> </label>\n</div> <!-- End of lasso_control -->\n"
},
- "height": 609
+ "height": 592
},
"evaluatorReader": true,
"lineCount": 137
@@ -485,6 +485,9 @@
"evaluator": "IPython",
"input": {
"body": [
+ "import warnings",
+ "warnings.filterwarnings(\"ignore\")",
+ "import h5py",
"from IPython.core.display import HTML ",
"from nomad_sim.wrappers import get_json_list, calc_descriptor ",
"from nomad_sim.wrappers import calc_model, calc_embedding, plot",
@@ -511,10 +514,10 @@
"# define paths",
"tmp_folder = '/home/beaker/.beaker/v1/web/tmp/'",
"control_file = '/home/beaker/.beaker/v1/web/tmp/control.json'",
- "data_folder='/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/'",
+ "data_folder='/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/'",
"lookup_file = '/home/beaker/.beaker/v1/web/tmp/lookup.dat'",
- "collection_path = '/home/beaker/test/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
- "path_to_collection = '/home/beaker/test/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
+ "collection_path = '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
+ "path_to_collection = '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
"",
"# define units",
"if beaker.units == 'eV_angstrom':",
@@ -538,7 +541,7 @@
"elapsedTime": 25150
},
"evaluatorReader": true,
- "lineCount": 41,
+ "lineCount": 44,
"tags": "lasso_cell"
},
{
diff --git a/errorbars/errorbars_html.bkr b/errorbars/errorbars_html.bkr
index 0d77352045bb369dbee1abe34435d39942b8a62e..d8c75bd413e0771c123183f69f7a91693b547b6b 100644
--- a/errorbars/errorbars_html.bkr
+++ b/errorbars/errorbars_html.bkr
@@ -188,7 +188,7 @@
"#ply.offline.init_notebook_mode() # allows output in notebook",
"",
"# Path to files",
- "base_path='/home/beaker/test/errorbars/'",
+ "base_path='/data/shared/tutorials/errorbars/'",
"",
"sys.path.insert(1,base_path)",
"from errorbar_base import *",
diff --git a/hands-on/hands-on-tutorial.bkr b/hands-on/hands-on-tutorial.bkr
index d41d194ab35ec9fab35abb8c99742317643f8e20..8eefbe1c8a211a3f36b70fee31e7026fc328bdf0 100644
--- a/hands-on/hands-on-tutorial.bkr
+++ b/hands-on/hands-on-tutorial.bkr
@@ -113,7 +113,7 @@
"L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, M. Scheffler: <span style=\"font-style: italic;\">Big Data of Materials Science: Critical Role of the Descriptor</span>, Phys. Rev. Lett. 114, 105503 (2015) <a href=\"http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503\" target=\"_blank\">[PDF]</a></div>",
" and Sure Independence Screening Sparse Operator (SISSO) as proposed in",
"<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys Rev. Materials, in print (2018) <a href=\"https://arxiv.org/abs/1710.03319\" target=\"_blank\">https://arxiv.org/abs/1710.03319</a> .",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a> .",
"</div>",
""
],
@@ -227,170 +227,170 @@
"input": {
"body": [
"json_list = [ ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PudDm0on_-EHhn0SHX20l2vdbSQ1x.json',",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pp4wUDDucIEdS9euDT89Y6xQA_JPq.json',",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pd5Tx2nPg7dFY-jys9XwKne6OQtKX.json',",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PyukHM_doowQLr1Ipwa8feMxPVmI2.json',",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PHiW0XWZCN8j4FL20b8tZzv7Vz59s.json',",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PnhDURE4i9Q5yUaSUbEmarpPFd-oP.json',",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Phw2RDlr8RJrjY8nb2PfCE6Bf--N0.json',",
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+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PCmzvvjhPSzkp_bhkAuDWK375Fs9g.json',",
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+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pn-jKNaG1IM7sKsxBh-ekfl3M3hIa.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P_80H6vlBefw1U3rKFDPPtpJAX1GH.json',",
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+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P2R4Ds9DFm8USF_AgHtQnWK1TkQiR.json',",
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+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PK3-3e-av7nkv5AOEwjZyyjkI9Hgy.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PC8N-y0PPPHeAwhkYGyYYI9H1UUHy.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PqWPF7Pn3u9LPGyrxipPfrpfm31zz.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PM_ADyGOaL4e2biSXvxQWrEDM78Z3.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PfGXdJkORwLQ-aX-d9bla7obqtnkt.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PmILc9BsSYjJ9OKH4MkPr0D4LGYGC.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Py-J0ezaQ_Fdsh_196hT-XgsYNQAs.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PUJUPZHk2jrE1KVUS7H13mKBH4oVR.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/POIYfYCEIron9yzowfHWhVea-VEFW.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P_1mfRE8eDZ7zCLQwGT_3n8YC34dE.json'",
"]",
"print \"Done\""
]
@@ -399,13 +399,34 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
"lineCount": 167,
"tags": "json_list"
},
+ {
+ "id": "codeGWRW4M",
+ "type": "code",
+ "evaluator": "IPython",
+ "input": {
+ "body": [
+ "import warnings",
+ "warnings.filterwarnings('ignore')",
+ "import h5py"
+ ]
+ },
+ "output": {
+ "state": {},
+ "pluginName": "IPython",
+ "shellId": "62CC99770FAB493895350F18A7AE127A",
+ "elapsedTime": 5793
+ },
+ "evaluatorReader": true,
+ "lineCount": 3,
+ "initialization": true
+ },
{
"id": "markdownjLPoKc",
"type": "markdown",
@@ -421,9 +442,8 @@
"input": {
"body": [
"from nomad_sim.nomad_structures import NOMADStructure",
- "import warnings",
- "warnings.filterwarnings('ignore')",
"",
+ "# save the structures in a list",
"nomad_structure_list = [NOMADStructure(in_file=json_path, file_format='NOMAD', take_first='False') for json_path in json_list]",
"",
"# Consider first element of nomad_structure_list as an example",
@@ -439,11 +459,11 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
- "lineCount": 13,
+ "lineCount": 12,
"tags": "nomad_structure_list"
},
{
@@ -477,7 +497,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -510,7 +530,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -556,7 +576,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -577,7 +597,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -587,537 +607,81 @@
"id": "markdownOBfktj",
"type": "markdown",
"body": [
- "Now let's consider a function get_descriptors which creates the descriptor matrix $\\mathbf{D}$ . This will use a materials-to-descritpors dictionary (cell below) and a function combine_features (defined two cells below) to create new derived descriptors with arithmetic operations. The functions are rather technical, so you can ignore the definitions in the next three cells. But you need to run them!"
+ "Now let's consider a function which creates the descriptor matrix $\\mathbf{D}$ . The function is rather technical, so you can ignore the definition (but run the cell)."
],
"evaluatorReader": false
},
- {
- "id": "codebV3mYa",
- "type": "code",
- "evaluator": "IPython",
- "input": {
- "body": [
- "features_dict = {u'EA(B)': {'SeZn': -2.750999927520752, 'InSb': -1.8466999530792236, 'SZn': -2.844899892807007, 'BN': -1.8674999475479126, 'OSr': -3.0058999061584473, 'BrRb': -3.739300012588501, 'BaTe': -2.6659998893737793, 'BeSe': -2.750999927520752, 'MgS': -2.844899892807007, 'ClRb': -3.9707999229431152, 'BrNa': -3.739300012588501, 'BP': -1.9199999570846558, 'MgSe': -2.750999927520752, 'FK': -4.273499965667725, 'BrLi': -3.739300012588501, 'BSb': -1.8466999530792236, 'AsB': -1.8392000198364258, 'GeSn': -0.9490000009536743, 'GeSi': -0.9929999709129333, 'CaTe': -2.6659998893737793, 'ClK': -3.9707999229431152, 'CsI': -3.5134999752044678, 'MgO': -3.0058999061584473, 'BrCs': -3.739300012588501, 'CsF': -4.273499965667725, 'BrCu': -3.739300012588501, 'ILi': -3.5134999752044678, 'FLi': -4.273499965667725, 'CuF': -4.273499965667725, 'INa': -3.5134999752044678, 'Ge2': -0.9490000009536743, 'FNa': -4.273499965667725, 'C2': -0.8723999857902527, 'AgBr': -3.739300012588501, 'AsGa': 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2.0399999618530273, 'BaTe': 2.359999895095825, 'BeSe': 1.2000000476837158, 'MgS': 1.7100000381469727, 'ClRb': 2.0399999618530273, 'BrNa': 1.4900000095367432, 'BP': 0.8100000023841858, 'MgSe': 1.7100000381469727, 'FK': 1.909999966621399, 'BrLi': 1.350000023841858, 'BSb': 0.8100000023841858, 'AsB': 0.8100000023841858, 'GeSn': 1.3700000047683716, 'GeSi': 1.159999966621399, 'CaTe': 1.9900000095367432, 'ClK': 1.909999966621399, 'CsI': 2.25, 'MgO': 1.7100000381469727, 'BrCs': 2.25, 'CsF': 2.25, 'BrCu': 1.0700000524520874, 'ILi': 1.350000023841858, 'FLi': 1.350000023841858, 'CuF': 1.0700000524520874, 'INa': 1.4900000095367432, 'Ge2': 1.159999966621399, 'FNa': 1.4900000095367432, 'C2': 0.6299999952316284, 'AgBr': 1.2400000095367432, 'AsGa': 1.2300000190734863, 'CuI': 1.0700000524520874, 'AlN': 1.2699999809265137, 'Si2': 1.090000033378601, 'SiSn': 1.3700000047683716, 'ClLi': 1.350000023841858, 'ClNa': 1.4900000095367432, 'AsIn': 1.4800000190734863, 'OZn': 1.409999966621399, 'CGe': 1.159999966621399, 'CdO': 1.5499999523162842, 'InP': 1.4800000190734863, 'SSr': 2.2200000286102295, 'InN': 1.4800000190734863, 'BaSe': 2.359999895095825, 'BrK': 1.909999966621399, 'BeTe': 1.2000000476837158, 'CdS': 1.5499999523162842, 'CdTe': 1.5499999523162842, 'TeZn': 1.409999966621399, 'GaP': 1.2300000190734863, 'CdSe': 1.5499999523162842, 'MgTe': 1.7100000381469727, 'AlP': 1.2699999809265137, 'BeO': 1.2000000476837158, 'CaSe': 1.9900000095367432, 'FRb': 2.0399999618530273, 'SeSr': 2.2200000286102295, 'CSi': 1.090000033378601, 'AgCl': 1.2400000095367432, 'AgI': 1.2400000095367432, 'GaN': 1.2300000190734863, 'CaS': 1.9900000095367432, 'AgF': 1.2400000095367432, 'GaSb': 1.2300000190734863, 'IK': 1.909999966621399, 'IRb': 2.0399999618530273, 'BaS': 2.359999895095825, 'CaO': 1.9900000095367432, 'AlAs': 1.2699999809265137, 'Sn2': 1.3700000047683716, 'ClCu': 1.0700000524520874, 'CSn': 1.3700000047683716, 'BaO': 2.359999895095825, 'ClCs': 2.25, 'AlSb': 1.2699999809265137, 'SrTe': 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3.0, 'CSn': 2.0, 'BaO': 2.0, 'ClCs': 3.0, 'AlSb': 5.0, 'SrTe': 5.0, 'BeS': 3.0}, u'E_HOMO(A)': {'SeZn': -6.2170000076293945, 'InSb': -2.697000026702881, 'SZn': -6.2170000076293945, 'BN': -3.7149999141693115, 'OSr': -3.6410000324249268, 'BrRb': -2.359999895095825, 'BaTe': -3.3459999561309814, 'BeSe': -5.599999904632568, 'MgS': -4.7820000648498535, 'ClRb': -2.359999895095825, 'BrNa': -2.819000005722046, 'BP': -3.7149999141693115, 'MgSe': -4.7820000648498535, 'FK': -2.4260001182556152, 'BrLi': -2.874000072479248, 'BSb': -3.7149999141693115, 'AsB': -3.7149999141693115, 'GeSn': -3.865999937057495, 'GeSi': -4.046000003814697, 'CaTe': -3.864000082015991, 'ClK': -2.4260001182556152, 'CsI': -2.2200000286102295, 'MgO': -4.7820000648498535, 'BrCs': -2.2200000286102295, 'CsF': -2.2200000286102295, 'BrCu': -4.855999946594238, 'ILi': -2.874000072479248, 'FLi': -2.874000072479248, 'CuF': -4.855999946594238, 'INa': -2.819000005722046, 'Ge2': -4.046000003814697, 'FNa': -2.819000005722046, 'C2': 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-2.7320001125335693, 'IK': -2.4260001182556152, 'IRb': -2.359999895095825, 'BaS': -3.3459999561309814, 'CaO': -3.864000082015991, 'AlAs': -2.7839999198913574, 'Sn2': -3.865999937057495, 'ClCu': -4.855999946594238, 'CSn': -3.865999937057495, 'BaO': -3.3459999561309814, 'ClCs': -2.2200000286102295, 'AlSb': -2.7839999198913574, 'SrTe': -3.6410000324249268, 'BeS': -5.599999904632568}, u'period(A)': {'SeZn': 4.0, 'InSb': 5.0, 'SZn': 4.0, 'BN': 2.0, 'OSr': 5.0, 'BrRb': 5.0, 'BaTe': 6.0, 'BeSe': 2.0, 'MgS': 3.0, 'ClRb': 5.0, 'BrNa': 3.0, 'BP': 2.0, 'MgSe': 3.0, 'FK': 4.0, 'BrLi': 2.0, 'BSb': 2.0, 'AsB': 2.0, 'GeSn': 5.0, 'GeSi': 4.0, 'CaTe': 4.0, 'ClK': 4.0, 'CsI': 6.0, 'MgO': 3.0, 'BrCs': 6.0, 'CsF': 6.0, 'BrCu': 4.0, 'ILi': 2.0, 'FLi': 2.0, 'CuF': 4.0, 'INa': 3.0, 'Ge2': 4.0, 'FNa': 3.0, 'C2': 2.0, 'AgBr': 5.0, 'AsGa': 4.0, 'CuI': 4.0, 'AlN': 3.0, 'Si2': 3.0, 'SiSn': 5.0, 'ClLi': 2.0, 'ClNa': 3.0, 'AsIn': 5.0, 'OZn': 4.0, 'CGe': 4.0, 'CdO': 5.0, 'InP': 5.0, 'SSr': 5.0, 'InN': 5.0, 'BaSe': 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'CsF': 55.0, 'BrCu': 29.0, 'ILi': 3.0, 'FLi': 3.0, 'CuF': 29.0, 'INa': 11.0, 'Ge2': 32.0, 'FNa': 11.0, 'C2': 6.0, 'AgBr': 47.0, 'AsGa': 31.0, 'CuI': 29.0, 'AlN': 13.0, 'Si2': 14.0, 'SiSn': 50.0, 'ClLi': 3.0, 'ClNa': 11.0, 'AsIn': 49.0, 'OZn': 30.0, 'CGe': 32.0, 'CdO': 48.0, 'InP': 49.0, 'SSr': 38.0, 'InN': 49.0, 'BaSe': 56.0, 'BrK': 19.0, 'BeTe': 4.0, 'CdS': 48.0, 'CdTe': 48.0, 'TeZn': 30.0, 'GaP': 31.0, 'CdSe': 48.0, 'MgTe': 12.0, 'AlP': 13.0, 'BeO': 4.0, 'CaSe': 20.0, 'FRb': 37.0, 'SeSr': 38.0, 'CSi': 14.0, 'AgCl': 47.0, 'AgI': 47.0, 'GaN': 31.0, 'CaS': 20.0, 'AgF': 47.0, 'GaSb': 31.0, 'IK': 19.0, 'IRb': 37.0, 'BaS': 56.0, 'CaO': 20.0, 'AlAs': 13.0, 'Sn2': 50.0, 'ClCu': 29.0, 'CSn': 50.0, 'BaO': 56.0, 'ClCs': 55.0, 'AlSb': 13.0, 'SrTe': 38.0, 'BeS': 4.0}, u'r_d(A)': {'SeZn': 2.25, 'InSb': 3.109999895095825, 'SZn': 2.25, 'BN': 1.9500000476837158, 'OSr': 1.2000000476837158, 'BrRb': 1.9600000381469727, 'BaTe': 1.350000023841858, 'BeSe': 2.880000114440918, 'MgS': 3.1700000762939453, 'ClRb': 1.9600000381469727, 'BrNa': 6.570000171661377, 'BP': 1.9500000476837158, 'MgSe': 3.1700000762939453, 'FK': 1.7899999618530273, 'BrLi': 6.929999828338623, 'BSb': 1.9500000476837158, 'AsB': 1.9500000476837158, 'GeSn': 2.0299999713897705, 'GeSi': 2.369999885559082, 'CaTe': 0.6800000071525574, 'ClK': 1.7899999618530273, 'CsI': 1.9700000286102295, 'MgO': 3.1700000762939453, 'BrCs': 1.9700000286102295, 'CsF': 1.9700000286102295, 'BrCu': 2.5799999237060547, 'ILi': 6.929999828338623, 'FLi': 6.929999828338623, 'CuF': 2.5799999237060547, 'INa': 6.570000171661377, 'Ge2': 2.369999885559082, 'FNa': 6.570000171661377, 'C2': 1.6299999952316284, 'AgBr': 2.9700000286102295, 'AsGa': 2.1600000858306885, 'CuI': 2.5799999237060547, 'AlN': 1.940000057220459, 'Si2': 1.8899999856948853, 'SiSn': 2.0299999713897705, 'ClLi': 6.929999828338623, 'ClNa': 6.570000171661377, 'AsIn': 3.109999895095825, 'OZn': 2.25, 'CGe': 2.369999885559082, 'CdO': 2.5999999046325684, 'InP': 3.109999895095825, 'SSr': 1.2000000476837158, 'InN': 3.109999895095825, 'BaSe': 1.350000023841858, 'BrK': 1.7899999618530273, 'BeTe': 2.880000114440918, 'CdS': 2.5999999046325684, 'CdTe': 2.5999999046325684, 'TeZn': 2.25, 'GaP': 2.1600000858306885, 'CdSe': 2.5999999046325684, 'MgTe': 3.1700000762939453, 'AlP': 1.940000057220459, 'BeO': 2.880000114440918, 'CaSe': 0.6800000071525574, 'FRb': 1.9600000381469727, 'SeSr': 1.2000000476837158, 'CSi': 1.8899999856948853, 'AgCl': 2.9700000286102295, 'AgI': 2.9700000286102295, 'GaN': 2.1600000858306885, 'CaS': 0.6800000071525574, 'AgF': 2.9700000286102295, 'GaSb': 2.1600000858306885, 'IK': 1.7899999618530273, 'IRb': 1.9600000381469727, 'BaS': 1.350000023841858, 'CaO': 0.6800000071525574, 'AlAs': 1.940000057220459, 'Sn2': 2.0299999713897705, 'ClCu': 2.5799999237060547, 'CSn': 2.0299999713897705, 'BaO': 1.350000023841858, 'ClCs': 1.9700000286102295, 'AlSb': 1.940000057220459, 'SrTe': 1.2000000476837158, 'BeS': 2.880000114440918}, u'r_s(B)': {'SeZn': 0.800000011920929, 'InSb': 1.0, 'SZn': 0.7400000095367432, 'BN': 0.5400000214576721, 'OSr': 0.46000000834465027, 'BrRb': 0.75, 'BaTe': 0.9399999976158142, 'BeSe': 0.800000011920929, 'MgS': 0.7400000095367432, 'ClRb': 0.6800000071525574, 'BrNa': 0.75, 'BP': 0.8299999833106995, 'MgSe': 0.800000011920929, 'FK': 0.4099999964237213, 'BrLi': 0.75, 'BSb': 1.0, 'AsB': 0.8500000238418579, 'GeSn': 0.9200000166893005, 'GeSi': 0.9399999976158142, 'CaTe': 0.9399999976158142, 'ClK': 0.6800000071525574, 'CsI': 0.8999999761581421, 'MgO': 0.46000000834465027, 'BrCs': 0.75, 'CsF': 0.4099999964237213, 'BrCu': 0.75, 'ILi': 0.8999999761581421, 'FLi': 0.4099999964237213, 'CuF': 0.4099999964237213, 'INa': 0.8999999761581421, 'Ge2': 0.9200000166893005, 'FNa': 0.4099999964237213, 'C2': 0.6399999856948853, 'AgBr': 0.75, 'AsGa': 0.8500000238418579, 'CuI': 0.8999999761581421, 'AlN': 0.5400000214576721, 'Si2': 0.9399999976158142, 'SiSn': 0.9399999976158142, 'ClLi': 0.6800000071525574, 'ClNa': 0.6800000071525574, 'AsIn': 0.8500000238418579, 'OZn': 0.46000000834465027, 'CGe': 0.6399999856948853, 'CdO': 0.46000000834465027, 'InP': 0.8299999833106995, 'SSr': 0.7400000095367432, 'InN': 0.5400000214576721, 'BaSe': 0.800000011920929, 'BrK': 0.75, 'BeTe': 0.9399999976158142, 'CdS': 0.7400000095367432, 'CdTe': 0.9399999976158142, 'TeZn': 0.9399999976158142, 'GaP': 0.8299999833106995, 'CdSe': 0.800000011920929, 'MgTe': 0.9399999976158142, 'AlP': 0.8299999833106995, 'BeO': 0.46000000834465027, 'CaSe': 0.800000011920929, 'FRb': 0.4099999964237213, 'SeSr': 0.800000011920929, 'CSi': 0.6399999856948853, 'AgCl': 0.6800000071525574, 'AgI': 0.8999999761581421, 'GaN': 0.5400000214576721, 'CaS': 0.7400000095367432, 'AgF': 0.4099999964237213, 'GaSb': 1.0, 'IK': 0.8999999761581421, 'IRb': 0.8999999761581421, 'BaS': 0.7400000095367432, 'CaO': 0.46000000834465027, 'AlAs': 0.8500000238418579, 'Sn2': 1.059999942779541, 'ClCu': 0.6800000071525574, 'CSn': 0.6399999856948853, 'BaO': 0.46000000834465027, 'ClCs': 0.6800000071525574, 'AlSb': 1.0, 'SrTe': 0.9399999976158142, 'BeS': 0.7400000095367432}, u'r_d(B)': {'SeZn': 2.180000066757202, 'InSb': 2.059999942779541, 'SZn': 2.369999885559082, 'BN': 1.5399999618530273, 'OSr': 2.2200000286102295, 'BrRb': 1.8700000047683716, 'BaTe': 1.8300000429153442, 'BeSe': 2.180000066757202, 'MgS': 2.369999885559082, 'ClRb': 1.6699999570846558, 'BrNa': 1.8700000047683716, 'BP': 1.7699999809265137, 'MgSe': 2.180000066757202, 'FK': 1.4299999475479126, 'BrLi': 1.8700000047683716, 'BSb': 2.059999942779541, 'AsB': 2.0199999809265137, 'GeSn': 2.369999885559082, 'GeSi': 1.8899999856948853, 'CaTe': 1.8300000429153442, 'ClK': 1.6699999570846558, 'CsI': 1.7200000286102295, 'MgO': 2.2200000286102295, 'BrCs': 1.8700000047683716, 'CsF': 1.4299999475479126, 'BrCu': 1.8700000047683716, 'ILi': 1.7200000286102295, 'FLi': 1.4299999475479126, 'CuF': 1.4299999475479126, 'INa': 1.7200000286102295, 'Ge2': 2.369999885559082, 'FNa': 1.4299999475479126, 'C2': 1.6299999952316284, 'AgBr': 1.8700000047683716, 'AsGa': 2.0199999809265137, 'CuI': 1.7200000286102295, 'AlN': 1.5399999618530273, 'Si2': 1.8899999856948853, 'SiSn': 1.8899999856948853, 'ClLi': 1.6699999570846558, 'ClNa': 1.6699999570846558, 'AsIn': 2.0199999809265137, 'OZn': 2.2200000286102295, 'CGe': 1.6299999952316284, 'CdO': 2.2200000286102295, 'InP': 1.7699999809265137, 'SSr': 2.369999885559082, 'InN': 1.5399999618530273, 'BaSe': 2.180000066757202, 'BrK': 1.8700000047683716, 'BeTe': 1.8300000429153442, 'CdS': 2.369999885559082, 'CdTe': 1.8300000429153442, 'TeZn': 1.8300000429153442, 'GaP': 1.7699999809265137, 'CdSe': 2.180000066757202, 'MgTe': 1.8300000429153442, 'AlP': 1.7699999809265137, 'BeO': 2.2200000286102295, 'CaSe': 2.180000066757202, 'FRb': 1.4299999475479126, 'SeSr': 2.180000066757202, 'CSi': 1.6299999952316284, 'AgCl': 1.6699999570846558, 'AgI': 1.7200000286102295, 'GaN': 1.5399999618530273, 'CaS': 2.369999885559082, 'AgF': 1.4299999475479126, 'GaSb': 2.059999942779541, 'IK': 1.7200000286102295, 'IRb': 1.7200000286102295, 'BaS': 2.369999885559082, 'CaO': 2.2200000286102295, 'AlAs': 2.0199999809265137, 'Sn2': 2.0299999713897705, 'ClCu': 1.6699999570846558, 'CSn': 1.6299999952316284, 'BaO': 2.2200000286102295, 'ClCs': 1.6699999570846558, 'AlSb': 2.059999942779541, 'SrTe': 1.8300000429153442, 'BeS': 2.369999885559082}, u'EA(A)': {'SeZn': 1.0807000398635864, 'InSb': -0.2563000023365021, 'SZn': 1.0807000398635864, 'BN': -0.10740000009536743, 'OSr': 0.34310001134872437, 'BrRb': -0.590399980545044, 'BaTe': 0.27799999713897705, 'BeSe': 0.6305000185966492, 'MgS': 0.6924999952316284, 'ClRb': -0.590399980545044, 'BrNa': -0.7156999707221985, 'BP': -0.10740000009536743, 'MgSe': 0.6924999952316284, 'FK': -0.6212999820709229, 'BrLi': -0.6980999708175659, 'BSb': -0.10740000009536743, 'AsB': -0.10740000009536743, 'GeSn': -1.039199948310852, 'GeSi': -0.9490000009536743, 'CaTe': 0.30390000343322754, 'ClK': -0.6212999820709229, 'CsI': -0.569599986076355, 'MgO': 0.6924999952316284, 'BrCs': -0.569599986076355, 'CsF': -0.569599986076355, 'BrCu': -1.6384999752044678, 'ILi': -0.6980999708175659, 'FLi': -0.6980999708175659, 'CuF': -1.6384999752044678, 'INa': -0.7156999707221985, 'Ge2': -0.9490000009536743, 'FNa': -0.7156999707221985, 'C2': -0.8723999857902527, 'AgBr': -1.666599988937378, 'AsGa': -0.10809999704360962, 'CuI': -1.6384999752044678, 'AlN': -0.3125, 'Si2': -0.9929999709129333, 'SiSn': -1.039199948310852, 'ClLi': -0.6980999708175659, 'ClNa': -0.7156999707221985, 'AsIn': -0.2563000023365021, 'OZn': 1.0807000398635864, 'CGe': -0.9490000009536743, 'CdO': 0.838699996471405, 'InP': -0.2563000023365021, 'SSr': 0.34310001134872437, 'InN': -0.2563000023365021, 'BaSe': 0.27799999713897705, 'BrK': -0.6212999820709229, 'BeTe': 0.6305000185966492, 'CdS': 0.838699996471405, 'CdTe': 0.838699996471405, 'TeZn': 1.0807000398635864, 'GaP': -0.10809999704360962, 'CdSe': 0.838699996471405, 'MgTe': 0.6924999952316284, 'AlP': -0.3125, 'BeO': 0.6305000185966492, 'CaSe': 0.30390000343322754, 'FRb': -0.590399980545044, 'SeSr': 0.34310001134872437, 'CSi': -0.9929999709129333, 'AgCl': -1.666599988937378, 'AgI': -1.666599988937378, 'GaN': -0.10809999704360962, 'CaS': 0.30390000343322754, 'AgF': -1.666599988937378, 'GaSb': -0.10809999704360962, 'IK': -0.6212999820709229, 'IRb': -0.590399980545044, 'BaS': 0.27799999713897705, 'CaO': 0.30390000343322754, 'AlAs': -0.3125, 'Sn2': -1.039199948310852, 'ClCu': -1.6384999752044678, 'CSn': -1.039199948310852, 'BaO': 0.27799999713897705, 'ClCs': -0.569599986076355, 'AlSb': -0.3125, 'SrTe': 0.34310001134872437, 'BeS': 0.6305000185966492}, u'E_LUMO(A)': {'SeZn': -1.194000005722046, 'InSb': 0.36800000071525574, 'SZn': -1.194000005722046, 'BN': 2.247999906539917, 'OSr': -1.378999948501587, 'BrRb': -0.7049999833106995, 'BaTe': -2.128999948501587, 'BeSe': -2.0980000495910645, 'MgS': -1.3580000400543213, 'ClRb': -0.7049999833106995, 'BrNa': -0.7179999947547913, 'BP': 2.247999906539917, 'MgSe': -1.3580000400543213, 'FK': -0.6970000267028809, 'BrLi': -0.9779999852180481, 'BSb': 2.247999906539917, 'AsB': 2.247999906539917, 'GeSn': 0.00800000037997961, 'GeSi': 2.174999952316284, 'CaTe': -2.132999897003174, 'ClK': -0.6970000267028809, 'CsI': -0.5479999780654907, 'MgO': -1.3580000400543213, 'BrCs': -0.5479999780654907, 'CsF': -0.5479999780654907, 'BrCu': -0.640999972820282, 'ILi': -0.9779999852180481, 'FLi': -0.9779999852180481, 'CuF': -0.640999972820282, 'INa': -0.7179999947547913, 'Ge2': 2.174999952316284, 'FNa': -0.7179999947547913, 'C2': 1.9919999837875366, 'AgBr': -0.4790000021457672, 'AsGa': 0.12999999523162842, 'CuI': -0.640999972820282, 'AlN': 0.6949999928474426, 'Si2': 0.4399999976158142, 'SiSn': 0.00800000037997961, 'ClLi': -0.9779999852180481, 'ClNa': -0.7179999947547913, 'AsIn': 0.36800000071525574, 'OZn': -1.194000005722046, 'CGe': 2.174999952316284, 'CdO': -1.309000015258789, 'InP': 0.36800000071525574, 'SSr': -1.378999948501587, 'InN': 0.36800000071525574, 'BaSe': -2.128999948501587, 'BrK': -0.6970000267028809, 'BeTe': -2.0980000495910645, 'CdS': -1.309000015258789, 'CdTe': -1.309000015258789, 'TeZn': -1.194000005722046, 'GaP': 0.12999999523162842, 'CdSe': -1.309000015258789, 'MgTe': -1.3580000400543213, 'AlP': 0.6949999928474426, 'BeO': -2.0980000495910645, 'CaSe': -2.132999897003174, 'FRb': -0.7049999833106995, 'SeSr': -1.378999948501587, 'CSi': 0.4399999976158142, 'AgCl': -0.4790000021457672, 'AgI': -0.4790000021457672, 'GaN': 0.12999999523162842, 'CaS': -2.132999897003174, 'AgF': -0.4790000021457672, 'GaSb': 0.12999999523162842, 'IK': -0.6970000267028809, 'IRb': -0.7049999833106995, 'BaS': -2.128999948501587, 'CaO': -2.132999897003174, 'AlAs': 0.6949999928474426, 'Sn2': 0.00800000037997961, 'ClCu': -0.640999972820282, 'CSn': 0.00800000037997961, 'BaO': -2.128999948501587, 'ClCs': -0.5479999780654907, 'AlSb': 0.6949999928474426, 'SrTe': -1.378999948501587, 'BeS': -2.0980000495910645}, u'Z(B)': {'SeZn': 34.0, 'InSb': 51.0, 'SZn': 16.0, 'BN': 7.0, 'OSr': 8.0, 'BrRb': 35.0, 'BaTe': 52.0, 'BeSe': 34.0, 'MgS': 16.0, 'ClRb': 17.0, 'BrNa': 35.0, 'BP': 15.0, 'MgSe': 34.0, 'FK': 9.0, 'BrLi': 35.0, 'BSb': 51.0, 'AsB': 33.0, 'GeSn': 32.0, 'GeSi': 14.0, 'CaTe': 52.0, 'ClK': 17.0, 'CsI': 53.0, 'MgO': 8.0, 'BrCs': 35.0, 'CsF': 9.0, 'BrCu': 35.0, 'ILi': 53.0, 'FLi': 9.0, 'CuF': 9.0, 'INa': 53.0, 'Ge2': 32.0, 'FNa': 9.0, 'C2': 6.0, 'AgBr': 35.0, 'AsGa': 33.0, 'CuI': 53.0, 'AlN': 7.0, 'Si2': 14.0, 'SiSn': 14.0, 'ClLi': 17.0, 'ClNa': 17.0, 'AsIn': 33.0, 'OZn': 8.0, 'CGe': 6.0, 'CdO': 8.0, 'InP': 15.0, 'SSr': 16.0, 'InN': 7.0, 'BaSe': 34.0, 'BrK': 35.0, 'BeTe': 52.0, 'CdS': 16.0, 'CdTe': 52.0, 'TeZn': 52.0, 'GaP': 15.0, 'CdSe': 34.0, 'MgTe': 52.0, 'AlP': 15.0, 'BeO': 8.0, 'CaSe': 34.0, 'FRb': 9.0, 'SeSr': 34.0, 'CSi': 6.0, 'AgCl': 17.0, 'AgI': 53.0, 'GaN': 7.0, 'CaS': 16.0, 'AgF': 9.0, 'GaSb': 51.0, 'IK': 53.0, 'IRb': 53.0, 'BaS': 16.0, 'CaO': 8.0, 'AlAs': 33.0, 'Sn2': 50.0, 'ClCu': 17.0, 'CSn': 6.0, 'BaO': 8.0, 'ClCs': 17.0, 'AlSb': 51.0, 'SrTe': 52.0, 'BeS': 16.0}, u'E_HOMO(B)': {'SeZn': -6.6539998054504395, 'InSb': -4.991000175476074, 'SZn': -7.105999946594238, 'BN': -7.238999843597412, 'OSr': -9.196999549865723, 'BrRb': -8.00100040435791, 'BaTe': -6.109000205993652, 'BeSe': -6.6539998054504395, 'MgS': -7.105999946594238, 'ClRb': -8.699999809265137, 'BrNa': -8.00100040435791, 'BP': -5.5960001945495605, 'MgSe': -6.6539998054504395, 'FK': -11.293999671936035, 'BrLi': -8.00100040435791, 'BSb': -4.991000175476074, 'AsB': -5.341000080108643, 'GeSn': -4.046000003814697, 'GeSi': -4.163000106811523, 'CaTe': -6.109000205993652, 'ClK': -8.699999809265137, 'CsI': -7.236000061035156, 'MgO': -9.196999549865723, 'BrCs': -8.00100040435791, 'CsF': -11.293999671936035, 'BrCu': -8.00100040435791, 'ILi': -7.236000061035156, 'FLi': -11.293999671936035, 'CuF': -11.293999671936035, 'INa': -7.236000061035156, 'Ge2': -4.046000003814697, 'FNa': -11.293999671936035, 'C2': -5.415999889373779, 'AgBr': -8.00100040435791, 'AsGa': -5.341000080108643, 'CuI': -7.236000061035156, 'AlN': -7.238999843597412, 'Si2': -4.163000106811523, 'SiSn': -4.163000106811523, 'ClLi': -8.699999809265137, 'ClNa': -8.699999809265137, 'AsIn': -5.341000080108643, 'OZn': -9.196999549865723, 'CGe': -5.415999889373779, 'CdO': -9.196999549865723, 'InP': -5.5960001945495605, 'SSr': -7.105999946594238, 'InN': -7.238999843597412, 'BaSe': -6.6539998054504395, 'BrK': -8.00100040435791, 'BeTe': -6.109000205993652, 'CdS': -7.105999946594238, 'CdTe': -6.109000205993652, 'TeZn': -6.109000205993652, 'GaP': -5.5960001945495605, 'CdSe': -6.6539998054504395, 'MgTe': -6.109000205993652, 'AlP': -5.5960001945495605, 'BeO': -9.196999549865723, 'CaSe': -6.6539998054504395, 'FRb': -11.293999671936035, 'SeSr': -6.6539998054504395, 'CSi': -5.415999889373779, 'AgCl': -8.699999809265137, 'AgI': -7.236000061035156, 'GaN': -7.238999843597412, 'CaS': -7.105999946594238, 'AgF': -11.293999671936035, 'GaSb': -4.991000175476074, 'IK': -7.236000061035156, 'IRb': -7.236000061035156, 'BaS': -7.105999946594238, 'CaO': -9.196999549865723, 'AlAs': -5.341000080108643, 'Sn2': -3.865999937057495, 'ClCu': -8.699999809265137, 'CSn': -5.415999889373779, 'BaO': -9.196999549865723, 'ClCs': -8.699999809265137, 'AlSb': -4.991000175476074, 'SrTe': -6.109000205993652, 'BeS': -7.105999946594238}}",
- "print \"Done\""
- ],
- "hidden": true
- },
- "output": {
- "state": {},
- "selectedType": "Results",
- "pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
- "height": 0
- },
- "evaluatorReader": true,
- "lineCount": 2,
- "tags": "get_descriptors"
- },
- {
- "id": "codeNlZOhl",
- "type": "code",
- "evaluator": "IPython",
- "input": {
- "body": [
- "import itertools",
- "from math import exp, sqrt",
- "import math",
- "",
- "def _my_power_2(row):",
- " return pow(row[0], 2) ",
- "",
- "def _my_power_3(row):",
- " return pow(row[0], 3) ",
- "",
- "def _my_power_m1(row):",
- " return pow(row[0],-1)",
- "",
- "def _my_power_m2(row):",
- " return pow(row[0],-2)",
- "",
- "def _my_power_m3(row):",
- " return pow(row[0],-3)",
- "",
- "def _my_abs_sqrt(row):",
- " return math.sqrtabs(abs(row[0]))",
- " ",
- "def _my_exp(row):",
- " return exp(row[0])",
- "",
- "def _my_exp_power_2(row):",
- " return exp(pow(row[0], 2))",
- "",
- "def _my_exp_power_3(row):",
- " return exp(pow(row[0], 3))",
- "",
- "def _my_sum(row):",
- " return row[0] + row[1]",
- " ",
- "def _my_abs_sum(row):",
- " return abs(row[0] + row[1])",
- "",
- "def _my_abs_diff(row):",
- " return abs(row[0] - row[1]) ",
- "",
- "def _my_diff(row):",
- " return row[0] - row[1] ",
- "",
- "def _my_div(row):",
- " return row[0]/row[1]",
- " ",
- "def _my_sum_power_2(row):",
- " return pow((row[0] + row[1]), 2)",
- "",
- "def _my_sum_power_3(row):",
- " return pow((row[0] + row[1]), 3)",
- " ",
- "def _my_sum_exp(row):",
- " return exp(row[0] + row[1])",
- "",
- "def _my_sum_exp_power_2(row):",
- " return exp(pow(row[0] + row[1], 2))",
- "",
- "def _my_sum_exp_power_3(row):",
- " return exp(pow(row[0] + row[1], 3))",
- " ",
- "def combine_features(df=None, allowed_operations=None):",
- " \"\"\"Generate combination of features given a dataframe and a list of allowed operations.",
- " ",
- " For the exponentials, we introduce a characteristic energy/length",
- " converting the ",
- " ..todo:: Fix under/overflow errors, and introduce handling of exceptions.",
- "",
- " \"\"\"",
- " ",
- " if allowed_operations:",
- " print('Selected operations:\\n {0}'.format(allowed_operations)) ",
- " else:",
- " print('No allowed operations selected.') ",
- " ",
- " columns_ = df.columns.tolist() ",
- " ",
- " dict_features = {",
- " 'period':'a0', ",
- " 'Z': 'a0', ",
- " 'group': 'a0', ",
- "",
- " 'IP': 'a1', ",
- " 'EA': 'a1', ",
- "",
- " 'E_HOMO': 'a2', ",
- " 'E_LUMO': 'a2', ",
- "",
- "",
- " 'r_s': 'a3',",
- " 'r_p': 'a3',",
- " 'r_d': 'a3',",
- " 'd': 'a3', ",
- " ",
- " }",
- " ",
- "",
- " df_a0 = df[[col for col in columns_ if dict_features.get(col.split('(', 1)[0])=='a0']].astype('float32') ",
- " df_a1 = df[[col for col in columns_ if dict_features.get(col.split('(', 1)[0])=='a1']].astype('float32') ",
- " df_a2 = df[[col for col in columns_ if dict_features.get(col.split('(', 1)[0])=='a2']].astype('float32') ",
- " df_a3 = df[[col for col in columns_ if dict_features.get(col.split('(', 1)[0])=='a3']].astype('float32') ",
- "",
- " ",
- " col_a0 = df_a0.columns.tolist()",
- " col_a1 = df_a1.columns.tolist()",
- " col_a2 = df_a2.columns.tolist()",
- " col_a3 = df_a3.columns.tolist()",
- "",
- " # this list will at the end all the dataframes created",
- " df_list = []",
- "",
- " df_b0_list = [] ",
- " df_b1_list = []",
- " df_b2_list = []",
- " df_b3_list = []",
- " df_c3_list = []",
- " df_d3_list = []",
- " df_e3_list = []",
- " df_f1_list = []",
- " df_f2_list = []",
- " df_f3_list = []",
- " df_x1_list = []",
- " df_x2_list = []",
- " df_x_list = []",
- "",
- "",
- " # create b0: absolute differences and sums of a0 ",
- " # this is not in the PRL. ",
- " for subset in itertools.combinations(col_a0, 2):",
- " if '+' in allowed_operations:",
- " cols = ['('+subset[0]+'+'+subset[1]+')'] ",
- " data = df_a0[list(subset)].apply(_my_sum, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '-' in allowed_operations:",
- " cols = ['('+subset[0]+'-'+subset[1]+')'] ",
- " data = df_a0[list(subset)].apply(_my_diff, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " cols = ['('+subset[1]+'-'+subset[0]+')'] ",
- " data = df_a0[list(subset)].apply(_my_diff, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '|+|' in allowed_operations:",
- " cols = ['|'+subset[0]+'+'+subset[1]+'|'] ",
- " data = df_a0[list(subset)].apply(_my_abs_sum, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '|-|' in allowed_operations:",
- " cols = ['|'+subset[0]+'-'+subset[1]+'|'] ",
- " data = df_a0[list(subset)].apply(_my_abs_diff, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '/' in allowed_operations:",
- " cols = [subset[0]+'/'+subset[1]] ",
- " data = df_a0[list(subset)].apply(_my_div, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " cols = [subset[1]+'/'+subset[0]] ",
- " data = df_a0[list(subset)].apply(_my_div, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " ",
- " # we kept itertools.combinations to make the code more uniform with the binary operations",
- " for subset in itertools.combinations(col_a0, 1):",
- " if '^2' in allowed_operations:",
- " cols = [subset[0]+'^2'] ",
- " data = df_a0[list(subset)].apply(_my_power_2, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '^3' in allowed_operations:",
- " cols = [subset[0]+'^3'] ",
- " data = df_a0[list(subset)].apply(_my_power_3, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " if 'exp' in allowed_operations:",
- " cols = ['exp('+subset[0]+')'] ",
- " data = df_a0[list(subset)].apply(_my_exp, axis=1) ",
- " df_b0_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " ",
- " # create b1: absolute differences and sums of a1 ",
- " for subset in itertools.combinations(col_a1, 2):",
- " if '+' in allowed_operations:",
- " cols = ['('+subset[0]+'+'+subset[1]+')'] ",
- " data = df_a1[list(subset)].apply(_my_sum, axis=1) ",
- " df_b1_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '-' in allowed_operations:",
- " cols = ['('+subset[0]+'-'+subset[1]+')'] ",
- " data = df_a1[list(subset)].apply(_my_diff, axis=1) ",
- " df_b1_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " if '|+|' in allowed_operations:",
- " cols = ['|'+subset[0]+'+'+subset[1]+'|'] ",
- " data = df_a1[list(subset)].apply(_my_abs_sum, axis=1) ",
- " df_b1_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '|-|' in allowed_operations:",
- " cols = ['|'+subset[0]+'-'+subset[1]+'|'] ",
- " data = df_a1[list(subset)].apply(_my_abs_diff, axis=1) ",
- " df_b1_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " # create b2: absolute differences and sums of a2 ",
- " for subset in itertools.combinations(col_a2, 2):",
- " if '+' in allowed_operations:",
- " cols = ['('+subset[0]+'+'+subset[1]+')'] ",
- " data = df_a2[list(subset)].apply(_my_sum, axis=1) ",
- " df_b2_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '-' in allowed_operations:",
- " cols = ['('+subset[0]+'-'+subset[1]+')'] ",
- " data = df_a2[list(subset)].apply(_my_diff, axis=1) ",
- " df_b2_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " if '|+|' in allowed_operations:",
- " cols = ['|'+subset[0]+'+'+subset[1]+'|'] ",
- " data = df_a2[list(subset)].apply(_my_abs_sum, axis=1) ",
- " df_b2_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '|-|' in allowed_operations:",
- " cols = ['|'+subset[0]+'-'+subset[1]+'|'] ",
- " data = df_a2[list(subset)].apply(_my_abs_diff, axis=1) ",
- " df_b2_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " # create b3: absolute differences and sums of a3 ",
- " for subset in itertools.combinations(col_a3, 2):",
- " if '+' in allowed_operations:",
- " cols = ['('+subset[0]+'+'+subset[1]+')'] ",
- " data = df_a3[list(subset)].apply(_my_sum, axis=1) ",
- " df_b3_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '-' in allowed_operations:",
- " cols = ['('+subset[0]+'-'+subset[1]+')'] ",
- " data = df_a3[list(subset)].apply(_my_diff, axis=1) ",
- " df_b3_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " if '|+|' in allowed_operations:",
- " cols = ['|'+subset[0]+'+'+subset[1]+'|'] ",
- " data = df_a3[list(subset)].apply(_my_abs_sum, axis=1) ",
- " df_b3_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '|-|' in allowed_operations:",
- " cols = ['|'+subset[0]+'-'+subset[1]+'|'] ",
- " data = df_a3[list(subset)].apply(_my_abs_diff, axis=1) ",
- " df_b3_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " # create c3: two steps:",
- " # 1) squares of a3 - unary operations ",
- " # we kept itertools.combinations to make the code more uniform with the binary operations",
- " for subset in itertools.combinations(col_a3, 1):",
- " if '^2' in allowed_operations:",
- " cols = [subset[0]+'^2'] ",
- " data = df_a3[list(subset)].apply(_my_power_2, axis=1) ",
- " df_c3_list.append(pd.DataFrame(data, columns=cols)) ",
- " if '^3' in allowed_operations:",
- " cols = [subset[0]+'^3'] ",
- " data = df_a3[list(subset)].apply(_my_power_3, axis=1) ",
- " df_c3_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " ",
- " # 2) squares of b3 (only sums) --> sum squared of a3",
- " for subset in itertools.combinations(col_a3, 2):",
- " if '^2' in allowed_operations:",
- " cols = ['('+subset[0]+'+'+subset[1]+')^2'] ",
- " data = df_a3[list(subset)].apply(_my_sum_power_2, axis=1) ",
- " df_c3_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " if '^3' in allowed_operations:",
- " cols = ['('+subset[0]+'+'+subset[1]+')^3'] ",
- " data = df_a3[list(subset)].apply(_my_sum_power_3, axis=1) ",
- " df_c3_list.append(pd.DataFrame(data, columns=cols))",
- "",
- " # create d3: two steps:",
- " # 1) exponentials of a3 - unary operations ",
- " # we kept itertools.combinations to make the code more uniform with the binary operations",
- " for subset in itertools.combinations(col_a3, 1):",
- " if 'exp' in allowed_operations:",
- " cols = ['exp('+subset[0]+')'] ",
- " df_subset = df_a3[list(subset)]",
- " data = df_subset.apply(_my_exp, axis=1) ",
- " df_d3_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " # 2) exponentials of b3 (only sums) --> exponential of sum of a3",
- " for subset in itertools.combinations(col_a3, 2):",
- " if 'exp' in allowed_operations:",
- " cols = ['exp('+subset[0]+'+'+subset[1]+')'] ",
- " df_subset = df_a3[list(subset)]",
- " data = df_subset.apply(_my_sum_exp, axis=1) ",
- " df_d3_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " # create e3: two steps:",
- " # 1) exponentials of squared a3 - unary operations ",
- " # we kept itertools.combinations to make the code more uniform with the binary operations",
- " for subset in itertools.combinations(col_a3, 1):",
- " operations={'exp', '^2'}",
- " if operations <= set(allowed_operations):",
- " cols = ['exp('+subset[0]+'^2)']",
- " df_subset = df_a3[list(subset)]",
- " data = df_subset.apply(_my_exp_power_2, axis=1) ",
- " df_e3_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- " operations={'exp', '^3'}",
- " if operations <= set(allowed_operations):",
- " try:",
- " cols = ['exp('+subset[0]+'^3)']",
- " df_subset = df_a3[list(subset)]",
- " data = df_subset.apply(_my_exp_power_3, axis=1) ",
- " df_e3_list.append(pd.DataFrame(data, columns=cols)) ",
- " except OverflowError as e:",
- " print('Dropping feature combination that caused under/overflow.\\n')",
- "",
- " ",
- " # 2) exponentials of b3 (only sums) --> exponential of sum of a3",
- " for subset in itertools.combinations(col_a3, 2):",
- " operations={'exp', '^2'}",
- " if operations <= set(allowed_operations):",
- " cols = ['exp(('+subset[0]+'+'+subset[1]+')^2)']",
- " df_subset = df_a3[list(subset)]",
- " data = df_subset.apply(_my_sum_exp_power_2, axis=1) ",
- " df_e3_list.append(pd.DataFrame(data, columns=cols)) ",
- "",
- " operations={'exp', '^3'}",
- " if operations <= set(allowed_operations):",
- " try:",
- " cols = ['exp(('+subset[0]+'+'+subset[1]+')^3)']",
- " df_subset = df_a3[list(subset)]",
- " data = df_subset.apply(_my_sum_exp_power_3, axis=1) ",
- " df_e3_list.append(pd.DataFrame(data, columns=cols)) ",
- " except OverflowError as e:",
- " print('Dropping feature combination that caused under/overflow.\\n')",
- "",
- " # make dataframes from lists, check if they are not empty",
- " # we make there here because they are going to be used to further",
- " # combine the features",
- " if not df_a0.empty: ",
- " df_list.append(df_a0)",
- " ",
- " if not df_a1.empty: ",
- " df_x1_list.append(df_a1)",
- " df_list.append(df_a1)",
- "",
- " if not df_a2.empty: ",
- " df_x1_list.append(df_a2)",
- " df_list.append(df_a2)",
- " ",
- " if not df_a3.empty: ",
- " df_x1_list.append(df_a3)",
- " df_list.append(df_a3)",
- "",
- "",
- "",
- " if df_b0_list: ",
- " df_b0 = pd.concat(df_b0_list, axis=1)",
- " col_b0 = df_b0.columns.tolist()",
- " df_b0.to_csv('./df_b0.csv', index=True)",
- " df_list.append(df_b0)",
- " ",
- " if df_b1_list: ",
- " df_b1 = pd.concat(df_b1_list, axis=1)",
- " col_b1 = df_b1.columns.tolist()",
- " df_x1_list.append(df_b1)",
- " df_list.append(df_b1)",
- "",
- " if df_b2_list: ",
- " df_b2 = pd.concat(df_b2_list, axis=1)",
- " col_b2 = df_b2.columns.tolist()",
- " df_x1_list.append(df_b2)",
- " df_list.append(df_b2)",
- " ",
- " if df_b3_list: ",
- " df_b3 = pd.concat(df_b3_list, axis=1)",
- " col_b3 = df_b3.columns.tolist() ",
- " df_x1_list.append(df_b3)",
- " df_list.append(df_b3)",
- " ",
- " if df_c3_list:",
- " df_c3 = pd.concat(df_c3_list, axis=1)",
- " col_c3 = df_c3.columns.tolist()",
- " df_x2_list.append(df_c3)",
- " df_list.append(df_c3)",
- "",
- " if df_d3_list:",
- " df_d3 = pd.concat(df_d3_list, axis=1)",
- " col_d3 = df_d3.columns.tolist()",
- " df_x2_list.append(df_d3)",
- " df_list.append(df_d3)",
- "",
- " if df_e3_list:",
- " df_e3 = pd.concat(df_e3_list, axis=1)",
- " col_e3 = df_e3.columns.tolist()",
- " df_x2_list.append(df_e3)",
- " df_list.append(df_e3)",
- "",
- " if df_x1_list:",
- " df_x1 = pd.concat(df_x1_list, axis=1)",
- " col_x1 = df_x1.columns.tolist()",
- " ",
- " if df_x2_list:",
- " df_x2 = pd.concat(df_x2_list, axis=1)",
- " col_x2 = df_x2.columns.tolist()",
- "",
- " if df_x1_list and df_x2_list:",
- " for el_x1 in col_x1:",
- " for el_x2 in col_x2:",
- " if '/' in allowed_operations:",
- " cols = [el_x1+'/'+el_x2] ",
- " #now the operation is between two dataframes",
- " data = df_x1[el_x1].divide(df_x2[el_x2]) ",
- " df_x_list.append(pd.DataFrame(data, columns=cols)) ",
- " ",
- "",
- " if df_f1_list:",
- " df_f1 = pd.concat(df_f1_list, axis=1)",
- " col_f1 = df_f1.columns.tolist()",
- " df_list.append(df_f1)",
- "",
- " ",
- " if df_x_list:",
- " df_x = pd.concat(df_x_list, axis=1)",
- " col_x = df_x.columns.tolist()",
- " df_list.append(df_x)",
- "",
- "",
- "",
- "",
- " if df_list:",
- " df_combined_features = pd.concat(df_list, axis=1)",
- " else:",
- " print('No features selected. Please select at least two primary features.')",
- " ",
- "",
- " ",
- " print('Number of total features generated: {0}'.format(df_combined_features.shape[1]))",
- " ",
- " return df_combined_features",
- "print \"Done\""
- ],
- "hidden": true
- },
- "output": {
- "state": {},
- "selectedType": "Results",
- "pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
- "height": 0
- },
- "evaluatorReader": true,
- "lineCount": 437,
- "tags": "get_descriptors"
- },
{
"id": "codeWJJ3l4",
"type": "code",
"evaluator": "IPython",
"input": {
"body": [
+ "from nomad_sim.descriptors import AtomicFeatures",
+ "from nomadcore.local_meta_info import loadJsonFile, InfoKindEl",
"from nomad_sim.utils_binaries import get_chemical_formula_binaries",
+ "from nomad_sim.l1_l0 import combine_features",
+ "import __builtin__",
+ "__builtin__.isBeaker = True",
"",
"def get_descriptors(nomad_structure_list=[] ,selected_feature_list=[], allowed_operations=[], **kwargs):",
- " ",
- " # keep only one nomad_structure per chemical_formula since in our case the descriptors of same chemical_formula ",
- " # but different structures are the same ",
- " list_of_chemical_formulas = [get_chemical_formula_binaries(nomad_structure.atoms[0,0]) for nomad_structure in nomad_structure_list]",
- " # remove chemical_formula duplicates ",
- " list_of_chemical_formulas = list(set(list_of_chemical_formulas))",
- " ",
- " # add both '(A)', '(B)' to each feature",
- " selected_featureAB_list = [f+A_or_B for f in selected_feature_list for A_or_B in ['(A)', '(B)']]",
+ " metadata_info_path = '/nomad-meta-info/meta_info/nomad_meta_info/atomic_data.nomadmetainfo.json'",
+ " metadata_info, warns = loadJsonFile(filePath=metadata_info_path, dependencyLoader=None,",
+ " extraArgsHandling=InfoKindEl.ADD_EXTRA_ARGS,uri=None)",
+ " descriptor = AtomicFeatures(metadata_info=metadata_info, materials_class='binaries', **kwargs)",
"",
- " # make descriptors DataFrame out of descriptors_dict",
- " df_features = pd.DataFrame(features_dict)",
- " ",
- " # reduce df_descriptors to chemical formulas of passed nomad_structure_list and selected features",
- " df_features = df_features[selected_featureAB_list].loc[list_of_chemical_formulas]",
+ " # keep only one nomad_structure per chemical_formula since in our case the descriptors of same chemical_formula ",
+ " # but different structures are the same ",
+ " helper_dict = { get_chemical_formula_binaries(nomad_structure.atoms[0,0]): nomad_structure for nomad_structure in nomad_structure_list}",
+ " unique_formula_nomad_structure_list = helper_dict.values()",
" ",
- " # name the index (column of the compounds) 'chemical formula'",
- " df_features.index.name = 'chemical_formula'",
+ " ll = [descriptor.calculate(nomad_structure, selected_feature_list) for nomad_structure in unique_formula_nomad_structure_list]",
+ " df_features = pd.concat(ll)",
+ " df_features = df_features.set_index('chemical_formula')",
"",
" # convert numerical columns in float",
" for col in df_features.columns.tolist():",
" df_features[col] = df_features[col].astype(float)",
" ",
- " # arethmetic combinations ",
- " df_combined = combine_features(df=df_features, allowed_operations=allowed_operations)",
+ " # arethmetic combinations",
+ " df_combined = combine_features(",
+ " df=df_features,",
+ " energy_unit=kwargs['energy_unit'],",
+ " length_unit=kwargs['length_unit'],",
+ " metadata_info=metadata_info,",
+ " allowed_operations=allowed_operations)",
+ "",
+ " #Transform metadata names to shortnames. First make dict with metadata name: shortname",
+ " feature_list = df_features.columns.tolist()",
+ " feature_list = [feature.split('(', 1)[0] for feature in feature_list]",
+ " ",
+ " # in for lop to allow exception",
+ " shortname = []",
+ " for feature in feature_list:",
+ " try:",
+ " shortname.append(metadata_info[str(feature)]['shortname'])",
+ " except:",
+ " shortname.append(feature)",
+ "",
+ " shortnames_dict = dict(zip(feature_list, shortname))",
" ",
- " return df_combined",
- "print \"Done\""
+ " combined_feature_list = df_combined.columns.tolist()",
+ " for fullname, shortname in shortnames_dict.items():",
+ " combined_feature_list = [item.replace(fullname.lower(), shortname) for item in combined_feature_list]",
+ " df_combined.columns = combined_feature_list",
+ " ",
+ " return df_combined"
]
},
"output": {
"state": {},
- "selectedType": "Results",
+ "selectedType": "Hidden",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
- "height": 0
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
+ "height": 81
},
"evaluatorReader": true,
- "lineCount": 31,
+ "lineCount": 54,
"tags": "get_descriptors"
},
{
@@ -1136,13 +700,17 @@
"body": [
"kwargs = {",
" 'nomad_structure_list': nomad_structure_list,",
- " 'selected_feature_list': ['r_s', 'r_p', 'r_d'],",
- " 'allowed_operations': [], ",
+ " 'selected_feature_list': None,",
+ " 'allowed_operations': None,",
+ " 'path_to_collection': '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json',",
+ " 'feature_order_by': 'atomic_mulliken_electronegativity',",
+ " 'energy_unit': 'eV',",
+ " 'length_unit': 'angstrom' ",
" }",
"",
- "#kwargs['selected_feature_list'] = ['IP', 'EA', 'E_HOMO', 'E_LUMO', 'r_s', 'r_p', 'r_d', 'Z', 'period', 'd']",
- "#kwargs['allowed_operations'] = ['+', '-', '|-|', '*', '/' '^2', '^3', 'exp']",
- "",
+ "kwargs['selected_feature_list'] = ['atomic_rs_max', 'atomic_rp_max', 'atomic_rd_max']",
+ "# kwargs['allowed_operations'] = ['+', '-', '|-|', '*', '/' '^2', '^3', 'exp']",
+ "kwargs['allowed_operations'] = []",
"df_desc = get_descriptors(**kwargs)",
"print df_desc"
]
@@ -1151,11 +719,11 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
- "lineCount": 11
+ "lineCount": 15
},
{
"id": "markdownjES4yc",
@@ -1175,8 +743,12 @@
" kwargs = {",
" 'nomad_structure_list': nomad_structure_list,",
" 'selected_feature_list': selected_feature_list,",
- " 'allowed_operations': allowed_operations, ",
- " } ",
+ " 'allowed_operations': allowed_operations,",
+ " 'path_to_collection': '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json',",
+ " 'feature_order_by': 'atomic_mulliken_electronegativity',",
+ " 'energy_unit': 'eV',",
+ " 'length_unit': 'angstrom' ",
+ " } ",
" D_df = get_descriptors(**kwargs)",
" P_df = get_energy_diffs(nomad_structure_list)",
" ",
@@ -1195,11 +767,11 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
- "lineCount": 18,
+ "lineCount": 22,
"tags": "get_data"
},
{
@@ -1209,7 +781,7 @@
"input": {
"body": [
"# check that get_data works",
- "selected_feature_list = ['r_s', 'r_p', 'r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max', 'atomic_rd_max']",
"allowed_operations = []",
"P, D, feature_list, compounds_list, json_paths = get_data(selected_feature_list, allowed_operations)",
"print P.shape, D.shape, len(feature_list), len(json_paths)"
@@ -1219,7 +791,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1321,7 +893,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1342,7 +914,7 @@
"evaluator": "IPython",
"input": {
"body": [
- "selected_feature_list = ['r_s', 'r_p', 'r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max', 'atomic_rd_max']",
"allowed_operations = []",
"P, D, feature_list, compounds_list, json_paths = get_data(selected_feature_list, allowed_operations)",
"",
@@ -1356,7 +928,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1377,7 +949,7 @@
"input": {
"body": [
"from time import time",
- "selected_feature_list = ['r_s', 'r_p', 'r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max', 'atomic_rd_max']",
"op_lists = [[], ['+','|-|'], ['+','|-|','exp'], ['+','|-|','exp', '^2'] ]",
"X = []",
"Errors, Time = np.empty([3,len(op_lists)]), np.empty([3,len(op_lists)])",
@@ -1401,7 +973,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1433,7 +1005,7 @@
"state": {},
"selectedType": "Html",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1550,7 +1122,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1571,7 +1143,7 @@
"input": {
"body": [
"#import Data",
- "selected_feature_list = ['r_s', 'r_p', 'r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max', 'atomic_rd_max']",
"allowed_operations = ['+','|-|','exp', '^2']",
"P, D, feature_list, compounds_list, json_paths = get_data(selected_feature_list, allowed_operations)"
]
@@ -1580,7 +1152,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1642,7 +1214,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0,
"dataresult": "\n1D RMSE: 0.296667854538 best features: [u'r_p(A)+r_d(B)']\n\n\n2D RMSE: 0.194137980385 best features: [u'r_p(A)+r_s(B)', u'(r_p(A)+r_s(B))^2']\n\n3D RMSE: 0.170545574785 best features: [u'r_p(A)+r_s(B)', u'(r_p(A)+r_s(B))^2', u'exp(r_p(A)+r_s(B))']\n"
},
@@ -1768,7 +1340,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1782,7 +1354,7 @@
"input": {
"body": [
"#import Data",
- "selected_feature_list = ['r_s', 'r_p', 'r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max', 'atomic_rd_max']",
"allowed_operations = ['+','|-|','exp', '^2']",
"P, D, feature_list, compounds_list, json_paths = get_data(selected_feature_list, allowed_operations)"
]
@@ -1791,7 +1363,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -1876,7 +1448,7 @@
"By just clicking 'CALCULATE' in the HTML cell all follwing cells of this chapter will be run performing the LASSO+$\\ell_0$ method and generating a structure map with the found 2D descriptor. Click 'View interactiv 2D scater plot' to see the structure map. You do not need to investigate the remaining cells. ",
"Note the size of the feature space, the needed time to run the code and the accuracy (using the default settings)!",
"",
- "If you have enough time you can experiment, now, with the LASSO+$\\ell_0$ tool including different primary features, arithmetic operations or changing the number of features ('lasso_number') collected in the LASSO step. There is also a <a href=\"http://analytics-toolkit.nomad-coe.eu/tutorial-LASSO_L0\">version of the LASSO+$\\ell_0$ tool with an interface</a>."
+ "If you have enough time you can experiment, now, with the LASSO+$\\ell_0$ tool including different primary features, arithmetic operations or changing the number of features ('lasso_number') collected in the LASSO step. There is also a <a href=\"https://analytics-toolkit.nomad-coe.eu/notebook-edit/data/shared/tutorials/lasso/LASSO_L0.bkr\">version of the LASSO+$\\ell_0$ tool with an interface</a>."
],
"evaluatorReader": false
},
@@ -1929,9 +1501,9 @@
"input": {
"body": [
"#possible operations: '+', '-', '|-|', '*', '/' '^2', '^3', 'exp'",
- "#possible features: 'IP', 'EA', 'E_HOMO', 'E_LUMO', 'r_s', 'r_p', 'r_d', 'Z', 'period', 'd'",
+ "#possible features: \"atomic_ionization_potential\", \"atomic_electron_affinity\", \"atomic_homo\", \"atomic_lumo\", \"atomic_rs_max\", \"atomic_rp_max\", \"atomic_rd_max\", \"atomic_number\", \"period\", \"atomic_r_by_2_dimer\", \"atomic_electronic_binding_energy_dimer\"",
"",
- "selected_feature_list = ['IP', 'EA', 'r_s', 'r_p','r_d']",
+ "selected_feature_list = ['atomic_ionization_potential', 'atomic_electron_affinity', 'atomic_rs_max', 'atomic_rp_max','atomic_rd_max']",
"allowed_operations = ['+','|-|','exp','^2', '/']",
"P, D, feature_list, compounds_list, json_paths = get_data(selected_feature_list, allowed_operations)",
"out = lasso_L0(P, D, feature_list, print_lasso=False, lasso_number=50, print_model=True)"
@@ -1941,7 +1513,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -2006,7 +1578,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"dataresult": [
"<a target=_blank href='/user/tmp/fc8a35bc76611011.html'>Click here to open the Viewer</a>",
"/home/beaker/.beaker/v1/web/tmp/fc8a35bc76611011.html"
@@ -2099,7 +1671,7 @@
"input": {
"body": [
"#Import data",
- "selected_feature_list = ['IP', 'EA', 'r_s', 'r_p','r_d']",
+ "selected_feature_list = ['atomic_ionization_potential', 'atomic_electron_affinity', 'atomic_rs_max', 'atomic_rp_max','atomic_rd_max']",
"allowed_operations = ['+','|-|','exp', '^2', '/']",
"P, D, feature_list, compounds_list, json_paths = get_data(selected_feature_list, allowed_operations)"
]
@@ -2108,7 +1680,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -2157,7 +1729,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "BD5EDCE8B5C54B6691A129E659DCF765",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0,
"dataresult": "\nprint \"Descriptor selection frequency\"\nfor dim in dimensions: \n df = pd.DataFrame( Counter(features_count[dim-1]).most_common(10), columns=['Features', 'Frequency'] )\n print '-----------------\n%sD:\n%s'%(dim,df)\n\n#Plot Prediction errors\nprediction_errors = np.linalg.norm(P-P_predict, axis=1)/np.sqrt(compounds)\nfor dim in dimensions:\n predict = P_predict[dim-1]\n if dim == 1:\n maxi = max(max(P), max(predict))\n mini = min(min(P), min(predict))\n plt.plot([maxi,mini], [maxi,mini], 'k')\n plt.scatter(P, predict, color=['b','r', 'g'][dim-1], label='%sD, RMSE = %.3f eV' %(dim,prediction_errors[dim-1]))\nplt.legend(loc='best')\nplt.show()\n"
},
@@ -2189,7 +1761,7 @@
"state": {},
"selectedType": "Html",
"pluginName": "IPython",
- "shellId": "BD5EDCE8B5C54B6691A129E659DCF765",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -2229,7 +1801,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "BD5EDCE8B5C54B6691A129E659DCF765",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -2295,430 +1867,430 @@
"input": {
"body": [
"json_list_RS = [ ",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PudDm0on_-EHhn0SHX20l2vdbSQ1x.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pp4wUDDucIEdS9euDT89Y6xQA_JPq.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pd5Tx2nPg7dFY-jys9XwKne6OQtKX.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PyukHM_doowQLr1Ipwa8feMxPVmI2.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PHiW0XWZCN8j4FL20b8tZzv7Vz59s.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PnhDURE4i9Q5yUaSUbEmarpPFd-oP.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Phw2RDlr8RJrjY8nb2PfCE6Bf--N0.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PxJnNtspUIcqGhneVuSJKposdVxH_.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pl7aTuAjyxpsJM7vLAOVHYwJm-QE6.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PvkvzEExTn8uE2HYyp39OAr0XeTVs.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P5q6OPnbkCI9OZnxRMmigkwjECTEe.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Pq_S1pMWXyVEwLQtS_CRQLruINQc7.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PN0Q_OXA7e5yO6EkDKkOpGHM6hyCj.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P49a5P12dU5LYRyFCHIIWWy_T06lE.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/Ph7OdXYR4ndMpTcR0zX4mqRoBZpP9.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PAlWHa4oJtvotPEJZkbrlNC_sn0h2.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P-R6dmrIaT8iFyy2ObACxIHGWnNOy.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PKhAdygZBTTTF8uvQjKv1RdaX-cR-.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PKu0vasdF5E6n3C3QydIjCtGOIla4.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PZpgpSkSltbUhJUCSbPqBKkIvQi8v.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PctpEiY3VdEmVYwH7UjqZpiDWZtpM.json',",
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- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PeXgyF2iElVtNWSX9xZhroKK8nJJ4.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P7kHL_6prXXdx5_MzMVmwsmStNoc0.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PaMvDXJtsbfDgbdvrFdiFSKpXNYyC.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P9sheCSX6Gol5L-IsCvDlnmT_MEGG.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PSy2hA53Gi7wXfU9SCowqkmFWD2gp.json',",
- "'/parsed/production/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P51AKUeSNYXrRBK_-uc8y1-bCfUNg.json',",
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+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PvLSd_9ejLtxJXqDk7pCJvQweHdJr.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PZoZQUKz6m3817hex-REtNAz8d-CL.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PWL3sR53gGpmxIRoy5HAawIGmiPvn.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PUP7kY5_iJ4QM0XWjd7Gpju-DXMk7.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PpC9NPSNfUuedt1f4AlVVJNjJhT-6.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PiDmbXwMvzEpffaB08PvWg2RSJWDa.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P8GzPkERHyO76GajZe-_M7q1o9oWm.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PyyMp0nxGldd0d573c_KWkGDklkb5.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/Pw_WdOT00qyLxpiiFdA6HzamS-KGd.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P6SgskdAJpirHWrBoGjU5cBNA9ExG.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/R8NxZKmyWQlcHjSkv3A2ukl3l9vcU/Pc-X6CASupWziE9sy5A_olIqMHNwR.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P5DUBl5GJxZX67Sbj-hWReqzxFa4v.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PwqUN4-x7bFzgc_lgBXay0YD8p7rC.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PVyhQoRUauLCfQnGnPM5My0RUh8-D.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PyTdvyCFcxXgiOiUQi0v9quzieogr.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PNfWF9Pr3kPSqoFpqvhkDZO1M6msX.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PC1tuFFeyFUNhqKACOVaacZfyqanH.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PSmlcAWl_ZdwM6selq1vY446wljHr.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P5E1rR2O-i5drtBN5qoK9CGm4JuIl.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PpZSVskR8jk7zorA2SWbTqk0aKKu9.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PGYVXnq86HRbq27IP1AW1nV-8M12f.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PGun8u66B_l8MiGSDv4tCw6eRn1yJ.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PJbuZS3QxLYTl2ZLsQmKUXI4ZWmSb.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PZXpqUGkrePauuPSmzqS9FDE_0Mkc.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PqyJwaNrmKqMdUViLqNN0WpvsjJMW.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PikarIiBW3TXN5SQoDwxJy-k34DNz.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PyxC4tQgRreOKcBAqa7pdbNOjiL2k.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PAz9Q4JFakgyhFms7d9VVtQG8x7Qp.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PQgAuljpyqPeRqnR21TJZmZGH9MOU.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PzCelFywZLQNDfooyDoKTiupFujhr.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PrnxjLdYvMn0ckdpD48dn6LSLlFdI.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PkXPLXBR099RxguAJfeKLx78MofMA.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P6WMd8iNYzawbcJf3T7zl1LSygG2o.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PEENX2U9C6-qZA2hHyzbGB8fLVNFw.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1ZaGUSq5auh7ETETQXCGbfwTc5G0.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P_6n8-42taBOzwHql88Hcj3uMTUcJ.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PFMWeso1xXvtKwNT8-_j9ZKUWcUfF.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PJ_O-2QByC6hNMEIhtt5UxnPfCzuZ.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PCqh0ieDA6A8JtStxEPYl4f0sn7kL.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PQRvCLGtYtFi-iUqylv9gxWKFVZyN.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1mP2rrgMgFL2Jh8bpsVUhIuA1Abh.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PduJgHCKw3ie13r-y26cr7bHeNC8D.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PZJG4hgqinlpXOh65-J7OcvNPq5qT.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P34o7W2yErNrMo8lYKoUwTQMj6xaC.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PJAurJCC19JJB7kiNQSCegbKMlvgj.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1Fr3ujHO-bzO60rBUIAJKFE-uH3c.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P0YaujTnEsKIl8S5rgkCpkkDzq5Ex.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P2_ApIqoK5l4CzxBWbmDGaF70Revm.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P0n3dj73sLcDysQCpq6oidBRDcpji.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/Pg1_j-j62C6IHV77CrCsJrpB0HVX1.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1n6wAD8biF9V2jxg108exDWyimBC.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P4yGX8shyBMvC1NNZEtDcz7qkYo7w.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PS8-Qv7N2kCKONdZmesS1w_Tausnz.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PcbZStKVRBBwjdBQsmIjYkXoiFcdT.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PPNfqOn3-H1S-OkwjTCUA3-2xOE6J.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P5kIJZn1GeEgprRouYLEkIN-fg3C2.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PIpmcuIBHiIJC4Lqs2R0sv9qyvL-u.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/Pdcr6Adm1jZz-oisSZdbBH1Qwq7nF.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PY7l7lhAx7h9mjAMHhGVBrlNfHUXL.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PhVVJJOydBaE8d2tVngRXEYiX0520.json'",
"]",
"",
"json_dict = dict(zip(['RS', 'ZB', 'CsCl', 'NiAs', 'CrB'],[json_list_RS, json_list_ZB, json_list_CsCl, json_list_NiAs, json_list_CrB]))",
@@ -2729,7 +2301,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -2759,7 +2331,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -2789,7 +2361,11 @@
" kwargs = {",
" 'nomad_structure_list': nomad_structure_list_2,",
" 'selected_feature_list': selected_feature_list,",
- " 'allowed_operations': [], ",
+ " 'allowed_operations': [],",
+ " 'path_to_collection': '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json',",
+ " 'feature_order_by': 'atomic_mulliken_electronegativity',",
+ " 'energy_unit': 'eV',",
+ " 'length_unit': 'angstrom' ",
" }",
" df_desc = get_descriptors(**kwargs)",
" ",
@@ -2815,15 +2391,31 @@
" feature_list = df_desc.columns.tolist()",
" json_paths = df_P['json_path'].tolist()",
"",
+ " # replace long names by short names in the feature list",
+ " longname = [feature.split('(', 1)[0] for feature in feature_list]",
+ " ",
+ " # in for lop to allow exception",
+ " shortname = []",
+ " for feature in longname:",
+ " try:",
+ " shortname.append(metadata_info[str(feature)]['shortname'])",
+ " except:",
+ " shortname.append(feature)",
+ "",
+ " shortnames_dict = dict(zip(longname, shortname))",
+ " ",
+ " for fullname, shortname in shortnames_dict.items():",
+ " feature_list = [item.replace(fullname.lower(), shortname) for item in feature_list]",
+ "",
" return P, D,feature_list, compound_list, json_paths",
"print \"Done\""
]
},
"output": {
"state": {},
- "selectedType": "Results",
+ "selectedType": "Hidden",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0,
"dataresult": [
[
@@ -3769,7 +3361,7 @@
]
},
"evaluatorReader": true,
- "lineCount": 38
+ "lineCount": 58
},
{
"id": "markdown5Rqt2r",
@@ -3785,7 +3377,7 @@
"evaluator": "IPython",
"input": {
"body": [
- "selected_feature_list = ['r_s', 'r_p','r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max','atomic_rd_max']",
"P, D, feature_list, compound_list, json_paths = get_data_for_classification(selected_feature_list)",
"print np.array(P)",
"print np.array(Structure_names)[P]",
@@ -3796,7 +3388,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "CFDBBC64C18149AA8C1F32F183239C1A",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -3856,7 +3448,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\nvar run_sis = function() {\n $(\"#sis_result_button\").removeClass(\"active\").addClass(\"disabled\");\n beaker.evaluate(\"calc_SIS_cell\"); // evaluate cells with tag \"lasso_cell\"\nbeaker.view_result = function(result_link) {\n $(\"#sis_result_button\").attr(\"href\", result_link);\n $(\"#sis_result_button\").removeClass(\"disabled\").addClass(\"active\");\n}\n};\n</script>\n\n<div class=\"sis_plot\">\n <p style=\"margin-top: 1ex;\"></p>\n <button class=\"btn btn-default\" onclick='run_sis()' style=\"font-weight: bold;\">CALCULATE</button> \n <label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"sis_result_button\" >View interactive 2D scatter plot</a> </label>\n</div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<script>\nvar run_sis = function() {\n $(\"#sis_result_button\").removeClass(\"active\").addClass(\"disabled\");\n beaker.evaluate(\"calc_SIS_cell\"); // evaluate cells with tag \"lasso_cell\"\nbeaker.view_result = function(result_link) {\n $(\"#sis_result_button\").attr(\"href\", result_link);\n $(\"#sis_result_button\").removeClass(\"disabled\").addClass(\"active\");\n}\n};\n</script>\n\n<div class=\"sis_plot\">\n <p style=\"margin-top: 1ex;\"></p>\n <button class=\"btn btn-default\" onclick=\"run_sis()\" style=\"font-weight: bold;\">CALCULATE</button> \n <label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"sis_result_button\">View interactive 2D scatter plot</a> </label>\n</div>"
},
"elapsedTime": 0
},
@@ -3874,14 +3466,14 @@
"#",
"# allowed settings:",
"# operations: '+','-','*','/','log','^-1','^2','^3','sqrt','|-|'",
- "# features: 'IP', 'EA', 'E_HOMO', 'E_LUMO', 'r_s', 'r_p', 'r_d', 'Z', 'period', 'd'",
+ "# features: \"atomic_ionization_potential\", \"atomic_electron_affinity\", \"atomic_homo\", \"atomic_lumo\", \"atomic_rs_max\", \"atomic_rp_max\", \"atomic_rd_max\", \"atomic_number\", \"period\", \"atomic_r_by_2_dimer\", \"atomic_electronic_binding_energy_dimer\"",
"# subs_sis: < 301 (limited for this tutorial)",
"# desc_dim : 2",
"# rung: 2",
"",
"",
"",
- "selected_feature_list = ['r_s', 'r_p','r_d']",
+ "selected_feature_list = ['atomic_rs_max', 'atomic_rp_max','atomic_rd_max']",
"P, D, feature_list, compound_list, json_paths = get_data_for_classification(selected_feature_list)",
"",
"allowed_operations = ['+','-','*','/','log','^-1','^2','^3','sqrt','|-|']",
@@ -3898,7 +3490,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -3930,7 +3522,8 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9"
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 13,
@@ -3975,7 +3568,7 @@
"sis = SIS(P, D, feature_list, feature_unit_classes=feature_unit_classes, target_unit='eV', control=sis_control, rm_existing_files=True)",
"sis.start()",
"",
- "Des, D_selected, overlap = sis.get_results()[-1]",
+ "Des, D_selected, overlap = sis.get_results()",
"print \"Descriptors: %s \\nNumber of samples in overlap regions: %s\\n\" %(Des, overlap)"
]
},
@@ -3983,7 +3576,7 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "3DF25244EDA34E38A482AD12D464F1C9",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0,
"dataresult": "\nprint Des\nc =0\ncolors = ['r','b', 'g', 'm', 'k']\nfor s, stru_class in enumerate(P):\n color = colors[s]\n d = []\n for mat in stru_class:\n x,y = D[c]\n d.append([x,y])\n plt.plot(x,y, '%ss'%color)\n c+=1 \n points = np.array(d)\n if len(points)>2:\n hull = ConvexHull(points)\n for simplex in hull.simplices:\n plt.plot(points[simplex, 0], points[simplex, 1], '%s--' %color)\n #plt.plot(points[hull.vertices,0], points[hull.vertices,1], '%s--' %color, lw=2)\n else:\n plt.plot(points[:,0],points[:,1], '%s--' %color)\nprint overlap\n"
},
@@ -4046,7 +3639,7 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "BD5EDCE8B5C54B6691A129E659DCF765",
+ "shellId": "2AE09B3957224934A1D62458982D7D68",
"height": 0
},
"evaluatorReader": true,
@@ -4068,7 +3661,7 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "JavaScript",
- "height": 78
+ "height": 0
},
"evaluatorReader": true,
"lineCount": 2,
@@ -4095,11 +3688,11 @@
"n_sis": null,
"units": "eV_angstrom",
"viewer_result": "8a055c69f90b5155",
- "lam": "0.17",
+ "lam": "0.02",
"image": "/user/AA_4K0A9VDU2MXW9EBCGPBA.png",
"tro": 3,
"ro": 3,
- "viewer_result_ZB_RS": "398470167ac2db28",
- "viewer_result_5_strucs": "81d27aa8b99a9c7a"
+ "viewer_result_ZB_RS": "19cbd5289199ab7b",
+ "viewer_result_5_strucs": "51c41b8d0c9627e2"
}
}
diff --git a/lasso/LASSO_L0.bkr b/lasso/LASSO_L0.bkr
index 3619625a3725b9d1c26eb6faa1569345d26b2def..4fad0f06d5daad0777bbfb23bbcd66926c6573b6 100644
--- a/lasso/LASSO_L0.bkr
+++ b/lasso/LASSO_L0.bkr
@@ -130,7 +130,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 366
+ "height": 406
},
"evaluatorReader": true,
"lineCount": 32
@@ -252,7 +252,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 79
+ "height": 80
},
"evaluatorReader": true,
"lineCount": 79
@@ -423,7 +423,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 419
+ "height": 384
},
"evaluatorReader": true,
"lineCount": 68,
@@ -458,7 +458,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 83
+ "height": 84
},
"evaluatorReader": true,
"lineCount": 11
@@ -486,7 +486,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 230
+ "height": 261
},
"evaluatorReader": true,
"lineCount": 5
@@ -497,6 +497,9 @@
"evaluator": "IPython",
"input": {
"body": [
+ "import warnings",
+ "warnings.filterwarnings(\"ignore\")",
+ "import h5py",
"from nomad_sim.wrappers import get_json_list, calc_descriptor ",
"from nomad_sim.wrappers import calc_model, calc_embedding, plot",
"from nomad_sim.utils_parsing import read_gdb_7k",
@@ -523,10 +526,10 @@
"# define paths",
"tmp_folder = '/home/beaker/.beaker/v1/web/tmp/'",
"control_file = '/home/beaker/.beaker/v1/web/tmp/control.json'",
- "data_folder='/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/'",
+ "data_folder='/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/'",
"lookup_file = '/home/beaker/.beaker/v1/web/tmp/lookup.dat'",
- "collection_path = '/home/beaker/test/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
- "path_to_collection = '/home/beaker/test/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
+ "collection_path = '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
+ "path_to_collection = '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
"",
"",
"# define units",
@@ -551,7 +554,7 @@
},
"evaluatorReader": true,
"tags": "calc_cell",
- "lineCount": 42
+ "lineCount": 45
},
{
"id": "codeLARUgI",
@@ -562,88 +565,88 @@
"# pass only lowest energy structures to save time for demonstation purposes",
"# pass only lowest energy structures to save time for demonstation purposes",
"json_list = [",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P-M1B6jU_t-kPPKkoFU9kZkEbx332.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P0e8gRRxOvcJquPDa7SeYFk2OCiFS.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P0tj3NYHfrit7NB0ewfG-fIjRWuJD.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P2R4Ds9DFm8USF_AgHtQnWK1TkQiR.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P36pL30yblwhze_vHZYZ_cybqeH4V.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P39GmzBY478BzuXrZM-0i2Z-njyb9.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P3hSpXydSB6z3p79OEIOQK6llto1K.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P51AKUeSNYXrRBK_-uc8y1-bCfUNg.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P5q6OPnbkCI9OZnxRMmigkwjECTEe.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P7JW4GQVa_xQ4YKM88F9LFzyVoXke.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P7kHL_6prXXdx5_MzMVmwsmStNoc0.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P81vIYtJtOEx4n865B86z-KvUb6hA.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P9Yuhn2S6hqpJ0cf9E9uw5G5bJlzV.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/P9sheCSX6Gol5L-IsCvDlnmT_MEGG.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PA3s37bS9VLUzI5wYL_ntZ6RIM6IJ.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PAlWHa4oJtvotPEJZkbrlNC_sn0h2.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PB0yzgD_PWA0LKTKGJ8ZZuD33YEUG.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PC8N-y0PPPHeAwhkYGyYYI9H1UUHy.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PCeh79N53GyBSPmZQQJ97G0eAHaDT.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PEYkIqgUpWfoq4Tcsy8_bFVUs9mko.json', ",
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- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PHfNgOoPEHjzs9iOh900vIUv-GVJl.json', ",
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- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PKfJHS4WQGppgde2dACUjMuVoL2sB.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PKu0vasdF5E6n3C3QydIjCtGOIla4.json', ",
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- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PME2sPwrfVW7U0veuObWai6ryPqou.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PMxYGoRCMDXQWrNytWJHc-vUgRKTT.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PN0Q_OXA7e5yO6EkDKkOpGHM6hyCj.json', ",
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- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PNavIaZhgwAeZM0-QhWHe_38iUgEF.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/POIYfYCEIron9yzowfHWhVea-VEFW.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PQB49fu8BN3kua7uLKQLlT5dWdHi0.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PQESlzgesuFywpq09x-vZ0gikcjPf.json', ",
- "'/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/PQhb3_h4Bo9e5xjhhTUBY_8uOEtTM.json', ",
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"",
""
],
@@ -813,7 +816,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 245
+ "height": 246
},
"evaluatorReader": true,
"lineCount": 5
diff --git a/sis/sis_cscl.bkr b/sis/sis_cscl.bkr
index 95868bbcbf88c8ff09dd6e5bdac2e9cfad545cad..68fb3dfb044606d16f314243def8352b9a31c146 100644
--- a/sis/sis_cscl.bkr
+++ b/sis/sis_cscl.bkr
@@ -132,7 +132,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 367
+ "height": 406
},
"evaluatorReader": true,
"lineCount": 34
@@ -145,14 +145,15 @@
"",
"This tutorial shows how to find descriptive parameters (short formulas) that predict the crystal structure (here, rocksalt (RS), zincblende (ZB), CsCl, NiAs or CrB), using the example of octet binary compounds. It is based on the algorithm sure independence screening and sparsifying operator (SISSO), that enables to search for optimal descriptor by scanning huge feature spaces.",
" <div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, L. M. Ghiringhelli, and M. Scheffler: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, </span> <a href=\"https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1710.03319</a> (2017). <br>",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a>",
+ ". <br>",
"You can download the code <a href=\"https://github.com/rouyang2017/SISSO\">here</a> .",
"</div>",
"With the default settings, the method reproduces the same results from:",
"<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
"L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, M. Scheffler: <span style=\"font-style: italic;\">Big Data of Materials Science: Critical Role of the Descriptor</span>, Phys. Rev. Lett. 114, 105503 (2015) <a href=\"http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503\">[PDF]</a>,",
"</div>",
- "that were obtained by applying the <a href=\"http://analytics-toolkit.nomad-coe.eu/tutorial-LASSO_L0\">[LASSO+L0 algorithm]</a>. Click on <b>Run</b> below to reproduce results from this publication; click <b>Background</b> for an explanation of the approach; or, modify <b>Settings</b> to produce your own results.",
+ "that were obtained by applying the <a href=\"https://analytics-toolkit.nomad-coe.eu/notebook-edit/data/shared/tutorials/lasso/LASSO_L0.bkr\">[LASSO+L0 algorithm]</a>. Click on <b>Run</b> below to reproduce results from this publication; click <b>Background</b> for an explanation of the approach; or, modify <b>Settings</b> to produce your own results.",
"",
"<b> Idea: </b> Starting from simple physical quantities (\"building blocks\", here properties of the constituent free atoms such as orbital radii), millions (or billions) of candidate formulas are generated by applying arithmetic operations combining building blocks, for example forming sums and products of them. These candidate formulas constitute the so-called \"feature space\". Then a feature selection method (SISSO) is used to select only a few of these formulas that explain the data."
],
@@ -175,7 +176,8 @@
" <p>We present a tool for predicting the crystal structure of octet binary compounds, by using a set of descriptive parameters (a descriptor) based on free-atom data of the atomic species constituting the binary material. We apply a newly developed method: sure independence screening and sparsifying operator (SISSO), that allows to find an optimal descriptor in a huge feature space containing billions of features §. In this tutorial an $\\ell_0$-optimization is used as the sparsifying operator.",
"The method is described in:",
"<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, L. M. Ghiringhelli, and M. Scheffler: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, </span> <a href=\"http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.105503\">https://arxiv.org/abs/1710.03319</a> (2017). <br>",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a>",
+ ". <br>",
"</div>",
"</p>",
" ",
@@ -596,6 +598,9 @@
"evaluator": "IPython",
"input": {
"body": [
+ "import warnings",
+ "warnings.filterwarnings(\"ignore\")",
+ "import h5py",
"import random",
"import string",
"import os",
@@ -661,7 +666,7 @@
"elapsedTime": 1617
},
"evaluatorReader": true,
- "lineCount": 70,
+ "lineCount": 57,
"tags": "calc_cell"
},
{
@@ -671,430 +676,430 @@
"input": {
"body": [
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+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PQRvCLGtYtFi-iUqylv9gxWKFVZyN.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1mP2rrgMgFL2Jh8bpsVUhIuA1Abh.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PduJgHCKw3ie13r-y26cr7bHeNC8D.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PZJG4hgqinlpXOh65-J7OcvNPq5qT.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P34o7W2yErNrMo8lYKoUwTQMj6xaC.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PJAurJCC19JJB7kiNQSCegbKMlvgj.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1Fr3ujHO-bzO60rBUIAJKFE-uH3c.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P0YaujTnEsKIl8S5rgkCpkkDzq5Ex.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P2_ApIqoK5l4CzxBWbmDGaF70Revm.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P0n3dj73sLcDysQCpq6oidBRDcpji.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/Pg1_j-j62C6IHV77CrCsJrpB0HVX1.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P1n6wAD8biF9V2jxg108exDWyimBC.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P4yGX8shyBMvC1NNZEtDcz7qkYo7w.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PS8-Qv7N2kCKONdZmesS1w_Tausnz.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PcbZStKVRBBwjdBQsmIjYkXoiFcdT.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PPNfqOn3-H1S-OkwjTCUA3-2xOE6J.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/P5kIJZn1GeEgprRouYLEkIN-fg3C2.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PIpmcuIBHiIJC4Lqs2R0sv9qyvL-u.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/Pdcr6Adm1jZz-oisSZdbBH1Qwq7nF.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PY7l7lhAx7h9mjAMHhGVBrlNfHUXL.json',",
+ "'/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RtWXnFiiVtrVb-3TOz9-k-ogZr2-t/PhVVJJOydBaE8d2tVngRXEYiX0520.json'",
"]",
""
],
@@ -1142,11 +1147,11 @@
"# define paths",
"tmp_folder = '/home/beaker/.beaker/v1/web/tmp/'",
"control_file = '/home/beaker/.beaker/v1/web/tmp/control.json'",
- "data_folder='/parsed/prod-017/FhiAimsParser2.0.0/RWApItBGtGUDsfMVlHKqrjUQ4rShT'",
- "data_folder='/parsed/prod-017/FhiAimsParser2.0.0/RdUzye8EKmv-z4LGNHGTSk8S3S1WY'",
+ "data_folder='/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT'",
+ "data_folder='/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RdUzye8EKmv-z4LGNHGTSk8S3S1WY'",
"lookup_file = '/home/beaker/.beaker/v1/web/tmp/lookup.dat'",
- "collection_path = '/home/beaker/test/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
- "path_to_collection = '/home/beaker/test/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
+ "collection_path = '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
+ "path_to_collection = '/data/shared/tutorials/nomad_sim/data_zcrs/ExtendedBinaries_Dimers_Atoms_new.json'",
"",
"",
"",
diff --git a/sisso/sisso-metal-nonmetal.bkr b/sisso/sisso-metal-nonmetal.bkr
index 54bb54b590ca29a4f832ab59afb9eb048ce1ec38..9f163d5f5eb39f33e3cb9c391bb11f49cba2717f 100644
--- a/sisso/sisso-metal-nonmetal.bkr
+++ b/sisso/sisso-metal-nonmetal.bkr
@@ -124,7 +124,7 @@
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 368,
+ "height": 367,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
@@ -143,7 +143,8 @@
"",
"This tutorial shows how to find descriptive parameters (short formulas) for the classification of materials properties. As an example, we address the classification of elemental and binary systems A$_x$B$_y$ into metals and non metals using experimental data extracted from the SpringerMaterials data base. The method is based on the algorithm <u>s</u>ure <i><u>i</u>ndependence <u>s</u>creening and <u>s</u>parsifying <u>o</u>perator</i> (SISSO), which enables to search for optimal descriptors by scanning huge feature spaces. ",
" <div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, </span> <a href=\"https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1710.03319</a> (2017). <br>",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a>",
+ ". <br>",
"You can download the code <a href=\"https://github.com/rouyang2017/SISSO\">here</a> .",
"</div>",
" Click first <b>Reference settings</b> and afterwards <b>RUN</b> to reproduce the results from this publication; click <b>Background</b> for an explanation of the approach; or, modify <b>Settings</b> to produce your own results.",
@@ -168,12 +169,13 @@
"",
" <p>We present a tool for predicting the metal-insulator classification of elemental and binary systems, by using a set of descriptive parameters (a descriptor) based on free-atom data of the atomic species constituting the elemental/binary materials as well as a unit cell dependentent packing parameter (the normalized ratio between the volume of spherical atoms and the unit cell). The data is extracted from the <a href=\" http://materials.springer.com/\">SpringerMaterials</a> data base. We apply a newly developed method: sure independence screening and sparsifying operator (SISSO), that allows to find an optimal descriptor in a huge feature space containing billions of features. In this tutorial an $\\ell_0$-optimization is used as the sparsifying operator. The method is described in:",
"<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, </span> <a href=\" https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1710.03319</a> (2017). <br>",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a>",
+ ". <br>",
"</div>",
- "By running the tutorial with the reference settings ( click <b>Reference settings</b> , then <b>RUN</b>) the results of this publication can be recovered. In particular, by clicking on “View interactive 2D plot”, an interactive classification map (a chart where metals and non metals are separated into different regions of a low-dimensional representation, here two dimensional) will be opened in a new tab, similar to the following ( Fig. 3. (a) in <a href=\" https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1710.03319</a>):",
+ "By running the tutorial with the reference settings ( click <b>Reference settings</b> , then <b>RUN</b>) the results of this publication can be recovered. In particular, by clicking on “View interactive 2D plot”, an interactive classification map (a chart where metals and non metals are separated into different regions of a low-dimensional representation, here two dimensional) will be opened in a new tab, similar to the following ( Fig. 4 (a) in the PRM):",
"<center>",
"<figure>",
- "<img src=\"/user/SISSO-binaries-metal-nonmetal.png\" style=\"width:60%;height:60%\" >",
+ "<img src=\"https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/uploads/a856eab0c7ab745fc56daac95e3ba316/SISSO-binaries-metal-nonmetal.png\" style=\"width:60%;height:60%\" >",
"<figcaption>An almost perfect classification (99.2\\%) of metal/non metal for 363 materials (299 binaries and 64 elements (A=B)). Symbols: $\\chi$ Pauling electronegativity, $IE$ ionization energy, $x$ atomic composition, $\\sum V_{\\text{ atom}}/V_{\\text{ cell}}$ packing factor. Red circles, blue squares, and open blue squares represent metals, non-metals, and the three erroneously characterized non-metals, respectively.</figcaption>",
"<figure>",
"</center>",
@@ -326,7 +328,7 @@
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 81,
+ "height": 80,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
@@ -415,7 +417,7 @@
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 386,
+ "height": 373,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
@@ -477,7 +479,7 @@
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 230,
+ "height": 261,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
@@ -876,6 +878,9 @@
"input": {
"body": [
"### Setting data",
+ "import warnings",
+ "warnings.filterwarnings(\"ignore\")",
+ "import h5py",
"import pandas as pd",
"df = pd.DataFrame(data[1:], columns=data[0])",
"",
@@ -914,7 +919,7 @@
"elapsedTime": 535
},
"evaluatorReader": true,
- "lineCount": 27,
+ "lineCount": 30,
"tags": "calc_cell"
},
{
@@ -957,8 +962,8 @@
"output": {
"state": {},
"pluginName": "IPython",
- "shellId": "80B9DDCD77D74A0195DBF47292E6F5EF",
- "elapsedTime": 307,
+ "shellId": "F84381D35A344B079D8906B11FF16746",
+ "elapsedTime": 304,
"selectedType": "Hidden"
},
"evaluatorReader": true,
@@ -1058,8 +1063,7 @@
"evaluator": "IPython",
"input": {
"body": [
- "results = sis.get_results()",
- "Des, D_selected, overlap = results[-1]",
+ "Des, D_selected, overlap = sis.get_results(ith_descriptor=1)",
"print \"INFO: Identified descriptor: %s, %s\" %(Des[0], Des[1])",
"print \"INFO: Number of samples in the overlap region: %s\" %overlap"
],
@@ -1074,7 +1078,7 @@
"elapsedTime": 7540
},
"evaluatorReader": true,
- "lineCount": 4,
+ "lineCount": 3,
"tags": "calc_cell"
},
{
diff --git a/soap-similiarity/SOAP_similarity.bkr b/soap-similiarity/SOAP_similarity.bkr
index 9563a1f5a86b60d02b438b4d93b8f6e93d7c944e..ab85fe9265bff5428a5d6777f5e65ca69d2d6488 100644
--- a/soap-similiarity/SOAP_similarity.bkr
+++ b/soap-similiarity/SOAP_similarity.bkr
@@ -143,7 +143,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 389
+ "height": 390
},
"evaluatorReader": true,
"lineCount": 32
@@ -632,7 +632,7 @@
},
"selectedType": "BeakerDisplay",
"elapsedTime": 0,
- "height": 483
+ "height": 484
},
"evaluatorReader": true,
"lineCount": 306,
@@ -644,6 +644,8 @@
"evaluator": "IPython",
"input": {
"body": [
+ "import warnings",
+ "warnings.filterwarnings(\"ignore\")",
"import os",
"import sys",
"import datetime",
@@ -703,7 +705,7 @@
"# LOAD DATA, CONVERT TO ASE",
"logger.info(\"Loading data (%s) ...\" % options['run']['config_folder'])",
"if options['run']['config_folder'] == 'zcrs':",
- " data_folder='/parsed/prod-022/FhiAimsParser2.0.0-2-gf9335c4/RWApItBGtGUDsfMVlHKqrjUQ4rShT/' ",
+ " data_folder='/parsed/prod-032/FhiAimsParser2.0.0-17-g1384da3/RWApItBGtGUDsfMVlHKqrjUQ4rShT/' ",
" json_list = get_json_list(",
" method='folder', ",
" drop_duplicates=True, ",
@@ -912,7 +914,7 @@
"elapsedTime": 45544
},
"evaluatorReader": true,
- "lineCount": 168,
+ "lineCount": 170,
"tags": "cell_soap_run"
},
{
diff --git a/topological-quantum-phases/QSHI_trivial.bkr b/topological-quantum-phases/QSHI_trivial.bkr
index 6b5de8756697bf6cf98151c3400d6e805b2a03e4..9f43f8ea40a4956ee4e638764399e15df2547b4e 100644
--- a/topological-quantum-phases/QSHI_trivial.bkr
+++ b/topological-quantum-phases/QSHI_trivial.bkr
@@ -101,11 +101,14 @@
" <h3> Prediction of topological quantum phase transitions </h3>",
" <p class=\"nomad--description\">",
" created by:",
+ " Emre Ahmetcik<sup>1</sup>,",
" Carlos Mera Acosta<sup>1,2</sup>,",
- " Emre Ahmetcik<sup> 1</sup>,",
- " Adalberto Fazzio<sup>2</sup>, ",
- " Luca Ghiringhelli<sup>1</sup>,",
- " and Matthias Scheffler<sup>1</sup> <br><br>",
+ " Runhai Ouyang<sup>1</sup>,",
+ " Adalberto Fazzio<sup>2</sup>, ",
+ " Matthias Scheffler<sup>1</sup>,",
+ " Luca M. Ghiringhelli<sup>1</sup>,",
+ " and Christian Carbogno<sup>1</sup>",
+ " <br><br>",
" ",
" <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>",
" <sup>2</sup> Brazilian Nanotechnology National Laboratory, Campinas, SP, Brazil <br>",
@@ -126,16 +129,16 @@
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 389,
+ "height": 390,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div id=\"teaser\" style=\"background-color: rgba(149,170,79, 1.0); background-position: right center; background-size: 200px; background-repeat: no-repeat; \n padding-top: 20px;\n padding-right: 10px;\n padding-bottom: 50px;\n padding-left: 80px;\"> \n\n <div class=\"nomad--header\">\n <div style=\"text-align:center\">\n <h2> <img id=\"nomad\" src=\"https://nomad-coe.eu/uploads/nomad/images/NOMAD_Logo2.png\" alt=\"NOMAD Logo\" height=\"100\"> NOMAD Analytics Toolkit \n <img id=\"nomad\" src=\"https://www.nomad-coe.eu/uploads/nomad/backgrounds/head_big-data_analytics_2.png\" alt=\"NOMAD Logo\" height=\"80\"> </h2>\n </div>\n <h3> Prediction of topological quantum phase transitions </h3>\n <p class=\"nomad--description\">\n created by:\n Carlos Mera Acosta<sup>1,2</sup>,\n Emre Ahmetcik<sup> 1</sup>,\n Adalberto Fazzio<sup>2</sup>, \n Luca Ghiringhelli<sup>1</sup>,\n and Matthias Scheffler<sup>1</sup> <br><br>\n \n <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>\n <sup>2</sup> Brazilian Nanotechnology National Laboratory, Campinas, SP, Brazil <br>\n <span class=\"nomad--last-updated\" data-version=\"v1.0.0\">[Last updated: November 9, 2017]</span>\n </p>\n</div>\n\n</div> \n\n<div style=\"text-align: right;\">\n<a href=\"https://analytics-toolkit.nomad-coe.eu/home/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to Analytics Home</a> \n<a href=\"https://www.nomad-coe.eu/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to NOMAD CoE Home</a> \n</div>\n"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div id=\"teaser\" style=\"background-color: rgba(149,170,79, 1.0); background-position: right center; background-size: 200px; background-repeat: no-repeat; \n padding-top: 20px;\n padding-right: 10px;\n padding-bottom: 50px;\n padding-left: 80px;\"> \n\n <div class=\"nomad--header\">\n <div style=\"text-align:center\">\n <h2> <img id=\"nomad\" src=\"https://nomad-coe.eu/uploads/nomad/images/NOMAD_Logo2.png\" alt=\"NOMAD Logo\" height=\"100\"> NOMAD Analytics Toolkit \n <img id=\"nomad\" src=\"https://www.nomad-coe.eu/uploads/nomad/backgrounds/head_big-data_analytics_2.png\" alt=\"NOMAD Logo\" height=\"80\"> </h2>\n </div>\n <h3> Prediction of topological quantum phase transitions </h3>\n <p class=\"nomad--description\">\n created by:\n Emre Ahmetcik<sup>1</sup>,\n Carlos Mera Acosta<sup>1,2</sup>,\n Runhai Ouyang<sup>1</sup>,\n Adalberto Fazzio<sup>2</sup>, \n Matthias Scheffler<sup>1</sup>,\n Luca M. Ghiringhelli<sup>1</sup>,\n and Christian Carbogno<sup>1</sup>\n <br><br>\n \n <sup>1</sup> Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany <br>\n <sup>2</sup> Brazilian Nanotechnology National Laboratory, Campinas, SP, Brazil <br>\n <span class=\"nomad--last-updated\" data-version=\"v1.0.0\">[Last updated: November 9, 2017]</span>\n </p>\n</div>\n\n</div> \n\n<div style=\"text-align: right;\">\n<a href=\"https://analytics-toolkit.nomad-coe.eu/home/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to Analytics Home</a> \n<a href=\"https://www.nomad-coe.eu/\" class=\"btn btn-primary\" style=\"font-size:larger;\">Back to NOMAD CoE Home</a> \n</div>\n"
},
"elapsedTime": 0
},
"evaluatorReader": true,
- "lineCount": 33
+ "lineCount": 36
},
{
"id": "markdownKOPYxK",
@@ -143,16 +146,21 @@
"body": [
"### Introduction ",
"",
- "This tutorial shows how to find descriptive parameters (short formulas) for the prediction of topological phase transitions. As an example, we address the topological classification of two-dimensional functionalized honeycomb-lattice materials, which are formally described by the Z<sub>2</sub> topological invariant, i.e., Z<sub>2</sub>=0 for trivial (normal) insulators and Z<sub>2</sub>=1 for two-dimensional topological insulators (quantum spin Hall insulators).",
- "Using a recently developed machine learning based on compressed sensing, we then derive a map of these materials, in which metals, trivial insulators, and quantum spin Hall insulators are separated in different spatial domains. The axes of this map are given by a physically meaningful descriptor, i.e., a non-linear analytic function that only depends on the properties of the material's constituent atoms, but not on the properties of the material itself.",
- "The method is based on the algorithm <u>s</u>ure <i><u>i</u>ndependence <u>s</u>creening and <u>s</u>parsifying <u>o</u>perator</i> (SISSO), which enables to search for optimal descriptors by scanning huge feature spaces. ",
+ "This tutorial shows how to find descriptive parameters (short formulas) for the prediction of topological phase transitions. As an example, we address the topological classification of two-dimensional functionalized honeycomb-lattice materials, which are formally described by the Z<sub>2</sub> topological invariant, i.e., Z<sub>2</sub>=0 for trivial (normal) insulators and Z<sub>2</sub>=1 for two-dimensional topological insulators (quantum spin-Hall insulators).",
+ "Using a recently developed machine-learning approach based on compressed sensing, we then derive a map of these materials, in which metals, trivial insulators, and quantum spin-Hall insulators are separated in different spatial domains. The axes of this map are given by a physically meaningful descriptor, i.e., a non-linear analytic function that only depends on the properties of the material's constituent atoms, but not on the properties of the material itself.",
+ "The method is based on the algorithm <i><u>s</u>ure <u>i</u>ndependence <u>s</u>creening and <u>s</u>parsifying <u>o</u>perator</i> (SISSO), which is able to search for optimal descriptors by scanning huge feature spaces. ",
" <div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, </span> <a href=\"https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1710.03319</a> (2017). <br>",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a>",
+ ". <br>",
"You can download the code <a href=\"https://github.com/rouyang2017/SISSO\">here</a> .",
"</div>",
- " Click first <b>Reference settings</b> and afterwards <b>RUN</b> to reproduce the results from this publication; click <b>Background</b> for an explanation of the approach; or, modify <b>Settings</b> to produce your own results.",
+ " Click first <b>Reference settings</b> and afterwards <b>RUN</b> to reproduce the results of the following paper:",
+ "<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
+ "C. M. Acosta, R. Ouyang, A. Fazzio, M. Scheffler, L. M. Ghiringhelli, C. Carbogno <span style=\"font-style: italic;\">Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing, </span> <a href=\"https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1805.10950</a> (2018).",
+ "</div>",
+ "Click <b>Background</b> for an explanation of the approach; or, modify <b>Settings</b> to produce your own results.",
"",
- "<b> Idea: </b> Starting from simple physical quantities (\"building blocks\", here properties of the constituent free atoms such as orbital radii), millions (or billions) of candidate formulas are generated by applying arithmetic operations combining building blocks, for example forming sums and products of them. These candidate formulas constitute the so-called \"feature space\". Then a feature selection method (SISSO) is used to select only a few of these formulas that explain the data."
+ "<b> Idea: </b> Starting from simple physical quantities (\"building blocks\", here the properties of the constituent atoms such as their orbital radii as free atoms), millions (or billions) of candidate formulas are generated by combining these building blocks via arithmetic operations, for example by forming sums or products of them. These candidate formulas constitute the so-called \"feature space\". Then a feature selection method (SISSO) is used to select the few formulas that quantify and classify the data best."
],
"evaluatorReader": false
},
@@ -173,13 +181,17 @@
" <p>We present a tool for predicting topological phase transition in functionalized ghaphene-like materials, by using a set of descriptive parameters (a descriptor) based on free-atom data of the atomic species constituting the material. We first compute the Z<sub>2</sub>-invariant for a representative set of materials from first principles, identifying trivial insulators, QSHIs that are independent on the functionalization (FI-QSHIs), QSHIs that depend on the functionalization (FD-QSHIs), and metals. ",
"We then apply a newly developed method: sure independence screening and sparsifying operator (SISSO), that allows to find an optimal descriptor in a huge feature space containing billions of features. In this tutorial an $\\ell$<sub>0</sub>-optimization is used as the sparsifying operator. The method is described in:",
"<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
- "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, </span> <a href=\" https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1710.03319</a> (2017). </div>",
- "By running the tutorial and clicking “View interactive 2D plot”, an interactive classification map will be opened in a new tab:",
+ "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: <span style=\"font-style: italic;\">SISSO: a compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates</span>, Phys. Rev. Materials 2, 083802 (2018) <a href=\"https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083802\" target=\"_blank\">[PDF]</a>",
+ ". </div>",
+ "By running the tutorial and clicking “View interactive 2D plot”, an interactive classification map will be opened in a new tab, reproducing the results of",
+ "<div style=\"padding: 1ex; margin-top: 1ex; margin-bottom: 1ex; border-style: dotted; border-width: 1pt; border-color: blue; border-radius: 3px;\">",
+ "C. M. Acosta, R. Ouyang, A. Fazzio, M. Scheffler, L. M. Ghiringhelli, C. Carbogno <span style=\"font-style: italic;\">Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing, </span> <a href=\"https://arxiv.org/abs/1710.03319\">https://arxiv.org/abs/1805.10950</a> (2018).",
+ "</div>",
"<center>",
"<figure>",
"<img src=\"https://gitlab.mpcdf.mpg.de/nomad-lab/public-wiki/uploads/8e9108e78dad8cd3d95e0384768c83ef/Fig3.png\" >",
- "<figcaption>Perfect classification (100\\%) of trivial/QSHIs for 160 materials (80 trivial insulators, 22 FD-QSHIs, and 58 FI-QSHIs). Symbols: $EA$ electron affinity, $E_{h}$ atomic HOMO, $r$<sub>s, p</sub> orbital extansion of s- and p-orbitals, and $Z$ atomic number. ",
- "The symbols' color is used to distinguish between FD-QSHIs~(blue), FI-QSHIs~(green), and trivial insulators~(black). The same color-code is used to highlight the different regions identified by the SISSO descriptors.</figcaption>",
+ "<figcaption>Perfect classification (100%) of trivial/QSHIs for 160 materials (80 trivial insulators, 22 FD-QSHIs, and 58 FI-QSHIs). Symbols: $EA$ electron affinity, $E_{h}$ atomic HOMO, $r$<sub>s, p</sub> orbital extansion of s- and p-orbitals, and $Z$ atomic number. ",
+ "The symbols' color is used to distinguish between FI-QSHIs (blue), FD-QSHIs (red), Metals (green), and trivial insulators (black). The same color-code is used to highlight the different regions identified by the SISSO descriptors.</figcaption>",
"<figure>",
"</center>",
"</p>",
@@ -216,7 +228,7 @@
" </div>",
" <div class=\"modal-body modal-instruction-body\">",
" ",
- " <p>In this example, you can run the SISSO($\\ell_{0}$) algorithm for finding the optimal descriptor that classifies functionalized Graphene-like materials in trivial and QSHIs. The descriptor is selected out of a large number of candidates constructed as functions of basic input features, the primary features. </p>",
+ " <p>In this example, you can run the SISSO($\\ell_{0}$) algorithm for finding the optimal descriptor that classifies functionalized Graphene-like materials in metals, trivial insulators, and quantum spin-Hall insulators (QSHIs). The QHSIs are further classified into functionalization-independent FI- and functionalization dependent FD-QSHIs. The descriptor is selected out of a large number of candidates constructed as functions of basic input features, the primary features. </p>",
"",
"<p>In the settings you can select the primary features as well as which kind of unary and binary operations are allowed during feature space construction from the checklist below. Moreover the following two parameters of the SISSO($\\ell_0$) algorithm can be specified: ",
" <ul>",
@@ -362,10 +374,10 @@
" <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"IP\" id=\"IP\" CHECKED> <span title=\"Ionization potential\"><i>IP</i> </span></label> ",
" <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"EA\" id=\"EA\" CHECKED > <span title=\"Electron affinity\"><i>EA</i> </span></label>",
" <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"Eh\" id=\"Eh\" CHECKED > <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>h</i></sup></span></label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"El\" id=\"El\" CHECKED> <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>l</i></sup></span></label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"El\" id=\"El\" > <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>l</i></sup></span></label>",
" <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rs\" id=\"rs\" CHECKED > <span title=\"Atomic s-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>s</i></sub> </span> </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rp\" id=\"rp\" CHECKED > <span title=\"Atomic p-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>p</i></sub> </span> </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rd\" id=\"rd\" CHECKED> <span title=\"Atomic d-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>d</i></sub> </span> </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rd\" id=\"rd\" > <span title=\"Atomic d-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>d</i></sub> </span> </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"Z\" id=\"Z\" CHECKED > <span title=\"Atomic number\"> <i>Z</i> </span> </label>",
" </div>",
" </form>",
@@ -376,17 +388,17 @@
" <form id=\"lasso_operators_select\">",
" <div class=\"lasso_form_group\">",
" <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"+\" id=\"+\" CHECKED > x+y </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"-\" id=\"-\" CHECKED > x-y </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"|-|\" id=\"|-|\" CHECKED > |x-y| </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"-\" id=\"-\" > x-y </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"|-|\" id=\"|-|\" > |x-y| </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"*\" id=\"*\" CHECKED > x · y </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"/\" id=\"/\" CHECKED > x/y </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^-1\" id=\"^-1\" CHECKED > x^(-1) </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^2\" id=\"^2\" CHECKED > x^2 </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^3\" id=\"^3\" CHECKED > x^3 </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"sqrt\" id=\"sqrt\" CHECKED > √<span style=\"text-decoration: overline\">x</span> </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"exp\" id=\"exp\" CHECKED > exp(x) </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^-1\" id=\"^-1\" > x^(-1) </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^2\" id=\"^2\" > x^2 </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^3\" id=\"^3\" > x^3 </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"sqrt\" id=\"sqrt\" > √<span style=\"text-decoration: overline\">x</span> </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"exp\" id=\"exp\" > exp(x) </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"exp-\" id=\"exp-\" > exp(-x) </label>",
- " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"log\" id=\"log\" CHECKED > log(x) </label>",
+ " <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"log\" id=\"log\" > log(x) </label>",
" <label class =\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"SCD\" id=\"SCD\" > <span title=\"Standard Cauchy distribution\"> SCD </span> </label>",
" </div> ",
" </form>",
@@ -396,7 +408,6 @@
" <select id='n_comb'>",
" <option value=\"1\" > 1</option>",
" <option value=\"2\" selected=\"selected\"> 2</option>",
- " <option value=\"3\" > 3</option>",
" </select> ",
" </p>",
" ",
@@ -414,21 +425,22 @@
"</div>",
"<div class=\"lasso_control\">",
"</div>"
- ]
+ ],
+ "hidden": true
},
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 327,
+ "height": 356,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .lasso_control{\n margin-left: 10px;\n }\n</style>\n<div class=\"lasso_control\" id=\"lasso-hidden-settings-div\"> \n <div class=\"row\">\n <p class=\"lasso_selection_description\"><b>Primary features </b>\n (hover the mouse\npointer over the feature names to see a full description):</p>\n <form id=\"lasso_features_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"IP\" id=\"IP\" checked=\"\"> <span title=\"Ionization potential\"><i>IP</i> </span></label> \n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"EA\" id=\"EA\" checked=\"\"> <span title=\"Electron affinity\"><i>EA</i> </span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"Eh\" id=\"Eh\" checked=\"\"> <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>h</i></sup></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"El\" id=\"El\" checked=\"\"> <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>l</i></sup></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rs\" id=\"rs\" checked=\"\"> <span title=\"Atomic s-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>s</i></sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rp\" id=\"rp\" checked=\"\"> <span title=\"Atomic p-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>p</i></sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"rd\" id=\"rd\" checked=\"\"> <span title=\"Atomic d-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>d</i></sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input type=\"checkbox\" value=\"Z\" id=\"Z\" checked=\"\"> <span title=\"Atomic number\"> <i>Z</i> </span> </label>\n </div>\n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of second row-->\n <p class=\"lasso_selection_description\"><b>Allowed operations:</b> <br>\n Given features x and y, apply these operations for feature space construction:</p>\n <form id=\"lasso_operators_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"+\" id=\"+\" checked=\"\"> x+y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"-\" id=\"-\" checked=\"\"> x-y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"|-|\" id=\"|-|\" checked=\"\"> |x-y| </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"*\" id=\"*\" checked=\"\"> x · y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"/\" id=\"/\" checked=\"\"> x/y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^-1\" id=\"^-1\" checked=\"\"> x^(-1) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^2\" id=\"^2\" checked=\"\"> x^2 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"^3\" id=\"^3\" checked=\"\"> x^3 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"sqrt\" id=\"sqrt\" checked=\"\"> √<span style=\"text-decoration: overline\">x</span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"exp\" id=\"exp\" checked=\"\"> exp(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"exp-\" id=\"exp-\"> exp(-x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"log\" id=\"log\" checked=\"\"> log(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input type=\"checkbox\" value=\"SCD\" id=\"SCD\"> <span title=\"Standard Cauchy distribution\"> SCD </span> </label>\n </div> \n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of third row-->\n <p class=\"lasso_selection_description\"><b>Number of iterations for the construction for the feature space: </b> \n <select id=\"n_comb\">\n <option value=\"1\"> 1</option>\n <option value=\"2\" selected=\"selected\"> 2</option>\n <option value=\"3\"> 3</option>\n </select> \n </p>\n \n <p class=\"lasso_selection_description\"><b>Number of collected features per SIS iteration: </b> \n <input type=\"number\" name=\"quantity\" id=\"n_sis\" min=\"1\" max=\"3701\" value=\"100\" step=\"100\"> </p><!-- End of row-->\n\n<!-- <span title=''> <img src=\"http://images.clipartpanda.com/question-purzen_Icon_with_question_mark_Vector_Clipart.png\" style=\"height: 30px; width: 30px;\"> </span> -->\n<!-- <button class=\"btn btn-default\" onclick='run_lasso()'>RUN LASSO+L0</button> -->\n<!-- <button class=\"btn btn-default\" onclick='reset_lasso()'>RESET</button> -->\n<!-- <label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"lasso_result_button\" >View interactive 2D scatter plot</a> </label> -->\n</div>\n<div class=\"lasso_control\">\n</div></div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<style type=\"text/css\">\n .lasso_control{\n margin-left: 10px;\n }\n</style>\n<div class=\"lasso_control\" id=\"lasso-hidden-settings-div\"> \n <div class=\"row\">\n <p class=\"lasso_selection_description\"><b>Primary features </b>\n (hover the mouse\npointer over the feature names to see a full description):</p>\n <form id=\"lasso_features_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"IP\" id=\"IP\" checked=\"\" type=\"checkbox\"> <span title=\"Ionization potential\"><i>IP</i> </span></label> \n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"EA\" id=\"EA\" checked=\"\" type=\"checkbox\"> <span title=\"Electron affinity\"><i>EA</i> </span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"Eh\" id=\"Eh\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>h</i></sup></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"El\" id=\"El\" type=\"checkbox\"> <span title=\"Atomic HOMO and LUMO\"> <i>ε</i><sup><i>l</i></sup></span></label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"rs\" id=\"rs\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic s-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>s</i></sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"rp\" id=\"rp\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic p-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>p</i></sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"rd\" id=\"rd\" type=\"checkbox\"> <span title=\"Atomic d-orbital extension: Vcell/Σ Vatom\"> <i>r</i><sub><i>d</i></sub> </span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-2\"> <input value=\"Z\" id=\"Z\" checked=\"\" type=\"checkbox\"> <span title=\"Atomic number\"> <i>Z</i> </span> </label>\n </div>\n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of second row-->\n <p class=\"lasso_selection_description\"><b>Allowed operations:</b> <br>\n Given features x and y, apply these operations for feature space construction:</p>\n <form id=\"lasso_operators_select\">\n <div class=\"lasso_form_group\">\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"+\" id=\"+\" checked=\"\" type=\"checkbox\"> x+y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"-\" id=\"-\" type=\"checkbox\"> x-y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"|-|\" id=\"|-|\" type=\"checkbox\"> |x-y| </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"*\" id=\"*\" checked=\"\" type=\"checkbox\"> x · y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"/\" id=\"/\" checked=\"\" type=\"checkbox\"> x/y </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^-1\" id=\"^-1\" type=\"checkbox\"> x^(-1) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^2\" id=\"^2\" type=\"checkbox\"> x^2 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"^3\" id=\"^3\" type=\"checkbox\"> x^3 </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"sqrt\" id=\"sqrt\" type=\"checkbox\"> √<span style=\"text-decoration: overline\">x</span> </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"exp\" id=\"exp\" type=\"checkbox\"> exp(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"exp-\" id=\"exp-\" type=\"checkbox\"> exp(-x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"log\" id=\"log\" type=\"checkbox\"> log(x) </label>\n <label class=\"col-xs-4 col-md-4 col-lg-1\"> <input value=\"SCD\" id=\"SCD\" type=\"checkbox\"> <span title=\"Standard Cauchy distribution\"> SCD </span> </label>\n </div> \n </form>\n </div> <!-- End of row-->\n <div class=\"row\"> <!-- Start of third row-->\n <p class=\"lasso_selection_description\"><b>Number of iterations for the construction for the feature space: </b> \n <select id=\"n_comb\">\n <option value=\"1\"> 1</option>\n <option value=\"2\" selected=\"selected\"> 2</option>\n </select> \n </p>\n \n <p class=\"lasso_selection_description\"><b>Number of collected features per SIS iteration: </b> \n <input name=\"quantity\" id=\"n_sis\" min=\"1\" max=\"3701\" value=\"100\" step=\"100\" type=\"number\"> </p><!-- End of row-->\n\n<!-- <span title=''> <img src=\"http://images.clipartpanda.com/question-purzen_Icon_with_question_mark_Vector_Clipart.png\" style=\"height: 30px; width: 30px;\"> </span> -->\n<!-- <button class=\"btn btn-default\" onclick='run_lasso()'>RUN LASSO+L0</button> -->\n<!-- <button class=\"btn btn-default\" onclick='reset_lasso()'>RESET</button> -->\n<!-- <label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n <a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" id=\"lasso_result_button\" >View interactive 2D scatter plot</a> </label> -->\n</div>\n<div class=\"lasso_control\">\n</div></div>"
},
"elapsedTime": 0
},
"evaluatorReader": true,
- "lineCount": 67,
+ "lineCount": 66,
"tags": "lasso-settings"
},
{
@@ -458,7 +470,7 @@
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
- "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div class=\"lasso_control\">\n\n<button type=\"button\" class=\"btn btn-info\" style=\"font-size:larger; color: #ffffff; font-weight: bold;\" onclick=\"run_lasso()\">RUN</button>\n\n<button type=\"button\" class=\"btn btn-default\" style=\"font-size:larger;\" onclick=\"reset_lasso()\">Reset</button>\n\n<label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n<a href=\"/user/tmp/3da2fd883bc92fd3.html\" target=\"_blank\" class=\"btn btn-primary active\" style=\"font-size:larger;\" id=\"lasso_result_button\">View interactive 2D scatter plot</a> </label>\n </div>"
+ "object": "<script>\nvar beaker = bkHelper.getBeakerObject().beakerObj;\n</script>\n<div class=\"lasso_control\">\n\n<button type=\"button\" class=\"btn btn-info\" style=\"font-size:larger; color: #ffffff; font-weight: bold;\" onclick=\"run_lasso()\">RUN</button>\n\n<button type=\"button\" class=\"btn btn-default\" style=\"font-size:larger;\" onclick=\"reset_lasso()\">Reset</button>\n\n<label title=\"This button becomes active when the\nrun is finished. By clicking it, an interactive plot of the first 2\ndimensions of the optimized descriptor will be opened\"> \n<a href=\"#\" target=\"_blank\" class=\"btn btn-primary disabled\" style=\"font-size:larger;\" id=\"lasso_result_button\">View interactive 2D scatter plot</a> </label>\n </div>"
},
"elapsedTime": 0
},
@@ -479,7 +491,7 @@
"output": {
"state": {},
"selectedType": "BeakerDisplay",
- "height": 197,
+ "height": 199,
"result": {
"type": "BeakerDisplay",
"innertype": "Html",
@@ -491,171 +503,183 @@
"lineCount": 2
},
{
- "id": "codetzzP7G",
+ "id": "codePtz0Gl",
"type": "code",
"evaluator": "IPython",
"input": {
"body": [
- "data = [['compound', 'structure', 'target', 'IP(A)', 'IP(B)', 'IP(C)', 'EA(A)', 'EA(B)', 'EA(C)', 'Eh(A)', 'Eh(B)', 'Eh(C)', 'El(A)', 'El(B)', 'El(C)', 'rs(A)', 'rs(B)', 'rs(C)', 'rp(A)', 'rp(B)', 'rp(C)', 'rd(A)', 'rd(B)', 'rd(C)', 'Z(A)', 'Z(B)', 'Z(C)'],",
- "['Al_As_F', 'hexagonal', 'Trivial', -5.7109, -8.9924, -19.2311, 0.0405, -1.5202, -4.0664, -2.7067, -5.1007, -11.0912, 3.1168, 4.0412, 1.7177, 1.1043, 0.8558, 0.4044, 1.3965, 1.0507, 0.3740, 1.7101, 0.2524, 1.0655, 13, 33, 9],",
- " ['Al_P_F', 'hexagonal', 'Trivial', -5.7109, -9.6747, -19.2311, 0.0405, -1.5811, -4.0664, -2.7067, -5.4891, -11.0912, 3.1168, 4.1935, 1.7177, 1.1043, 0.8336, 0.4044, 1.3965, 0.9712, 0.3740, 1.7101, 1.4172, 1.0655, 13, 15, 9],",
- " ['Al_Sb_F', 'hexagonal', 'Trivial', -5.7109, -8.0367, -19.2311, 0.0405, -1.3698, -4.0664, -2.7067, -4.6012, -11.0912, 3.1168, 4.2760, 1.7177, 1.1043, 1.0035, 0.4044, 1.3965, 1.2400, 0.3740, 1.7101, 0.4483, 1.0655, 13, 51, 9],",
- " ['B_As_F', 'hexagonal', 'Trivial', -8.1249, -8.9924, -19.2311, 0.0319, -1.5202, -4.0664, -3.6057, -5.1007, -11.0912, 2.4537, 4.0412, 1.7177, 0.8025, 0.8558, 0.4044, 0.8348, 1.0507, 0.3740, 1.3619, 0.2524, 1.0655, 5, 33, 9],",
- " ['B_Sb_F', 'hexagonal', 'Trivial', -8.1249, -8.0367, -19.2311, 0.0319, -1.3698, -4.0664, -3.6057, -4.6012, -11.0912, 2.4537, 4.2760, 1.7177, 0.8025, 1.0035, 0.4044, 0.8348, 1.2400, 0.3740, 1.3619, 0.4483, 1.0655, 5, 51, 9],",
- " ['Cd_O_F', 'hexagonal', 'Trivial', -9.2604, -16.2932, -19.2311, 1.4516, -2.8068, -4.0664, -5.6570, -9.0190, -11.0912, -1.1292, 3.0142, 1.7177, 1.2355, 0.4608, 0.4044, 1.8040, 0.4333, 0.3740, 0.5192, 1.0750, 1.0655, 48, 8, 9],",
- " ['Cd_S_F', 'hexagonal', 'Trivial', -9.2604, -11.6948, -19.2311, 1.4516, -2.5741, -4.0664, -5.6570, -6.9810, -11.0912, -1.1292, 4.6386, 1.7177, 1.2355, 0.7473, 0.4044, 1.8040, 0.8493, 0.3740, 0.5192, 1.3934, 1.0655, 48, 16, 9],",
- " ['Cd_Se_F', 'hexagonal', 'Trivial', -9.2604, -10.6520, -19.2311, 1.4516, -2.4179, -4.0664, -5.6570, -6.3811, -11.0912, -1.1292, 4.5507, 1.7177, 1.2355, 0.7997, 0.4044, 1.8040, 0.9578, 0.3740, 0.5192, 0.2397, 1.0655, 48, 34, 9],",
- " ['Cd_Te_F', 'hexagonal', 'Trivial', -9.2604, -9.3677, -19.2311, 1.4516, -2.1853, -4.0664, -5.6570, -5.6565, -11.0912, -1.1292, 3.4793, 1.7177, 1.2355, 0.9497, 0.4044, 1.8040, 1.1492, 0.3740, 0.5192, 0.4293, 1.0655, 48, 52, 9],",
- " ['Ga_As_F', 'hexagonal', 'Trivial', -5.7265, -8.9924, -19.2311, 0.0668, -1.5202, -4.0664, -2.6553, -5.1007, -11.0912, -2.5397, 4.0412, 1.7177, 1.0027, 0.8558, 0.4044, 1.3440, 1.0507, 0.3740, 0.2823, 0.2524, 1.0655, 31, 33, 9],",
- " ['Ga_N_F', 'hexagonal', 'Trivial', -5.7265, -13.4588, -19.2311, 0.0668, -1.6717, -4.0664, -2.6553, -7.0838, -11.0912, -2.5397, 4.1488, 1.7177, 1.0027, 0.5361, 0.4044, 1.3440, 0.5154, 0.3740, 0.2823, 1.2140, 1.0655, 31, 7, 9],",
- " ['Ga_P_F', 'hexagonal', 'Trivial', -5.7265, -9.6747, -19.2311, 0.0668, -1.5811, -4.0664, -2.6553, -5.4891, -11.0912, -2.5397, 4.1935, 1.7177, 1.0027, 0.8336, 0.4044, 1.3440, 0.9712, 0.3740, 0.2823, 1.4172, 1.0655, 31, 15, 9],",
- " ['Hg_O_F', 'hexagonal', 'Trivial', -10.7190, -16.2932, -19.2311, 1.2734, -2.8068, -4.0664, -6.8080, -9.0190, -11.0912, -1.3690, 3.0142, 1.7177, 1.1675, 0.4608, 0.4044, 1.8734, 0.4333, 0.3740, 0.6158, 1.0750, 1.0655, 80, 8, 9],",
- " ['Hg_Se_F', 'hexagonal', 'Trivial', -10.7190, -10.6520, -19.2311, 1.2734, -2.4179, -4.0664, -6.8080, -6.3811, -11.0912, -1.3690, 4.5507, 1.7177, 1.1675, 0.7997, 0.4044, 1.8734, 0.9578, 0.3740, 0.6158, 0.2397, 1.0655, 80, 34, 9],",
- " ['Hg_Te_F', 'hexagonal', 'Trivial', -10.7190, -9.3677, -19.2311, 1.2734, -2.1853, -4.0664, -6.8080, -5.6565, -11.0912, -1.3690, 3.4793, 1.7177, 1.1675, 0.9497, 0.4044, 1.8734, 1.1492, 0.3740, 0.6158, 0.4293, 1.0655, 80, 52, 9],",
- " ['In_As_F', 'hexagonal', 'Trivial', -5.5634, -8.9924, -19.2311, -0.1615, -1.5202, -4.0664, -2.7148, -5.1007, -11.0912, -2.4096, 4.0412, 1.7177, 1.1407, 0.8558, 0.4044, 1.5133, 1.0507, 0.3740, 0.4929, 0.2524, 1.0655, 49, 33, 9],",
- " ['In_N_F', 'hexagonal', 'Trivial', -5.5634, -13.4588, -19.2311, -0.1615, -1.6717, -4.0664, -2.7148, -7.0838, -11.0912, -2.4096, 4.1488, 1.7177, 1.1407, 0.5361, 0.4044, 1.5133, 0.5154, 0.3740, 0.4929, 1.2140, 1.0655, 49, 7, 9],",
- " ['In_P_F', 'hexagonal', 'Trivial', -5.5634, -9.6747, -19.2311, -0.1615, -1.5811, -4.0664, -2.7148, -5.4891, -11.0912, -2.4096, 4.1935, 1.7177, 1.1407, 0.8336, 0.4044, 1.5133, 0.9712, 0.3740, 0.4929, 1.4172, 1.0655, 49, 15, 9],",
- " ['Si_Ge_F', 'hexagonal', 'Trivial', -7.6740, -7.5349, -19.2311, -0.7975, -0.6580, -4.0664, -4.0707, -4.0179, -11.0912, 3.7258, -3.8308, 1.7177, 0.9466, 0.9220, 0.4044, 1.1405, 1.1721, 0.3740, 1.1619, 0.2666, 1.0655, 14, 32, 9],",
- " ['Si_Si_F', 'hexagonal', 'Trivial', -7.6740, -7.6740, -19.2311, -0.7975, -0.7975, -4.0664, -4.0707, -4.0707, -11.0912, 3.7258, 3.7258, 1.7177, 0.9466, 0.9466, 0.4044, 1.1405, 1.1405, 0.3740, 1.1619, 1.1619, 1.0655, 14, 14, 9],",
- " ['Si_Sn_F', 'hexagonal', 'Trivial', -7.6740, -7.1531, -19.2311, -0.7975, -0.6953, -4.0664, -4.0707, -3.9778, -11.0912, 3.7258, -3.5282, 1.7177, 0.9466, 1.0660, 0.4044, 1.1405, 1.3554, 0.3740, 1.1619, 0.4694, 1.0655, 14, 50, 9],",
- " ['Zn_O_F', 'hexagonal', 'Trivial', -9.8943, -16.2932, -19.2311, 1.9330, -2.8068, -4.0664, -5.9772, -9.0190, -11.0912, -0.8596, 3.0142, 1.7177, 1.1068, 0.4608, 0.4044, 1.6435, 0.4333, 0.3740, 0.2997, 1.0750, 1.0655, 30, 8, 9],",
- " ['Zn_S_F', 'hexagonal', 'Trivial', -9.8943, -11.6948, -19.2311, 1.9330, -2.5741, -4.0664, -5.9772, -6.9810, -11.0912, -0.8596, 4.6386, 1.7177, 1.1068, 0.7473, 0.4044, 1.6435, 0.8493, 0.3740, 0.2997, 1.3934, 1.0655, 30, 16, 9],",
- " ['Zn_Se_F', 'hexagonal', 'Trivial', -9.8943, -10.6520, -19.2311, 1.9330, -2.4179, -4.0664, -5.9772, -6.3811, -11.0912, -0.8596, 4.5507, 1.7177, 1.1068, 0.7997, 0.4044, 1.6435, 0.9578, 0.3740, 0.2997, 0.2397, 1.0655, 30, 34, 9],",
- " ['Zn_Te_F', 'hexagonal', 'Trivial', -9.8943, -9.3677, -19.2311, 1.9330, -2.1853, -4.0664, -5.9772, -5.6565, -11.0912, -0.8596, 3.4793, 1.7177, 1.1068, 0.9497, 0.4044, 1.6435, 1.1492, 0.3740, 0.2997, 0.4293, 1.0655, 30, 52, 9],",
- " ['C_Sn_F', 'hexagonal', 'Trivial', -10.7378, -7.1531, -19.2311, -0.7084, -0.6953, -4.0664, -5.2827, -3.9778, -11.0912, 3.7441, -3.5282, 1.7177, 0.6418, 1.0660, 0.4044, 0.6367, 1.3554, 0.3740, 1.1355, 0.4694, 1.0655, 6, 50, 9],",
- " ['Al_As_Cl', 'hexagonal', 'Trivial', -5.7109, -8.9924, -13.7830, 0.0405, -1.5202, -3.6491, -2.7067, -5.1007, -8.5540, 3.1168, 4.0412, 4.9235, 1.1043, 0.8558, 0.6785, 1.3965, 1.0507, 0.7567, 1.7101, 0.2524, 1.3489, 13, 33, 17],",
- " ['Al_P_Cl', 'hexagonal', 'Trivial', -5.7109, -9.6747, -13.7830, 0.0405, -1.5811, -3.6491, -2.7067, -5.4891, -8.5540, 3.1168, 4.1935, 4.9235, 1.1043, 0.8336, 0.6785, 1.3965, 0.9712, 0.7567, 1.7101, 1.4172, 1.3489, 13, 15, 17],",
- " ['Al_Sb_Cl', 'hexagonal', 'Trivial', -5.7109, -8.0367, -13.7830, 0.0405, -1.3698, -3.6491, -2.7067, -4.6012, -8.5540, 3.1168, 4.2760, 4.9235, 1.1043, 1.0035, 0.6785, 1.3965, 1.2400, 0.7567, 1.7101, 0.4483, 1.3489, 13, 51, 17],",
- " ['B_As_Cl', 'hexagonal', 'Trivial', -8.1249, -8.9924, -13.7830, 0.0319, -1.5202, -3.6491, -3.6057, -5.1007, -8.5540, 2.4537, 4.0412, 4.9235, 0.8025, 0.8558, 0.6785, 0.8348, 1.0507, 0.7567, 1.3619, 0.2524, 1.3489, 5, 33, 17],",
- " ['B_Sb_Cl', 'hexagonal', 'Trivial', -8.1249, -8.0367, -13.7830, 0.0319, -1.3698, -3.6491, -3.6057, -4.6012, -8.5540, 2.4537, 4.2760, 4.9235, 0.8025, 1.0035, 0.6785, 0.8348, 1.2400, 0.7567, 1.3619, 0.4483, 1.3489, 5, 51, 17],",
- " ['Cd_O_Cl', 'hexagonal', 'Trivial', -9.2604, -16.2932, -13.7830, 1.4516, -2.8068, -3.6491, -5.6570, -9.0190, -8.5540, -1.1292, 3.0142, 4.9235, 1.2355, 0.4608, 0.6785, 1.8040, 0.4333, 0.7567, 0.5192, 1.0750, 1.3489, 48, 8, 17],",
- " ['Cd_S_Cl', 'hexagonal', 'Trivial', -9.2604, -11.6948, -13.7830, 1.4516, -2.5741, -3.6491, -5.6570, -6.9810, -8.5540, -1.1292, 4.6386, 4.9235, 1.2355, 0.7473, 0.6785, 1.8040, 0.8493, 0.7567, 0.5192, 1.3934, 1.3489, 48, 16, 17],",
- " ['Cd_Se_Cl', 'hexagonal', 'Trivial', -9.2604, -10.6520, -13.7830, 1.4516, -2.4179, -3.6491, -5.6570, -6.3811, -8.5540, -1.1292, 4.5507, 4.9235, 1.2355, 0.7997, 0.6785, 1.8040, 0.9578, 0.7567, 0.5192, 0.2397, 1.3489, 48, 34, 17],",
- " ['Cd_Te_Cl', 'hexagonal', 'Trivial', -9.2604, -9.3677, -13.7830, 1.4516, -2.1853, -3.6491, -5.6570, -5.6565, -8.5540, -1.1292, 3.4793, 4.9235, 1.2355, 0.9497, 0.6785, 1.8040, 1.1492, 0.7567, 0.5192, 0.4293, 1.3489, 48, 52, 17],",
- " ['Ga_As_Cl', 'hexagonal', 'Trivial', -5.7265, -8.9924, -13.7830, 0.0668, -1.5202, -3.6491, -2.6553, -5.1007, -8.5540, -2.5397, 4.0412, 4.9235, 1.0027, 0.8558, 0.6785, 1.3440, 1.0507, 0.7567, 0.2823, 0.2524, 1.3489, 31, 33, 17],",
- " ['Ga_N_Cl', 'hexagonal', 'Trivial', -5.7265, -13.4588, -13.7830, 0.0668, -1.6717, -3.6491, -2.6553, -7.0838, -8.5540, -2.5397, 4.1488, 4.9235, 1.0027, 0.5361, 0.6785, 1.3440, 0.5154, 0.7567, 0.2823, 1.2140, 1.3489, 31, 7, 17],",
- " ['Ga_P_Cl', 'hexagonal', 'Trivial', -5.7265, -9.6747, -13.7830, 0.0668, -1.5811, -3.6491, -2.6553, -5.4891, -8.5540, -2.5397, 4.1935, 4.9235, 1.0027, 0.8336, 0.6785, 1.3440, 0.9712, 0.7567, 0.2823, 1.4172, 1.3489, 31, 15, 17],",
- " ['Hg_O_Cl', 'hexagonal', 'Trivial', -10.7190, -16.2932, -13.7830, 1.2734, -2.8068, -3.6491, -6.8080, -9.0190, -8.5540, -1.3690, 3.0142, 4.9235, 1.1675, 0.4608, 0.6785, 1.8734, 0.4333, 0.7567, 0.6158, 1.0750, 1.3489, 80, 8, 17],",
- " ['Hg_S_Cl', 'hexagonal', 'Trivial', -10.7190, -11.6948, -13.7830, 1.2734, -2.5741, -3.6491, -6.8080, -6.9810, -8.5540, -1.3690, 4.6386, 4.9235, 1.1675, 0.7473, 0.6785, 1.8734, 0.8493, 0.7567, 0.6158, 1.3934, 1.3489, 80, 16, 17],",
- " ['Hg_Se_Cl', 'hexagonal', 'Trivial', -10.7190, -10.6520, -13.7830, 1.2734, -2.4179, -3.6491, -6.8080, -6.3811, -8.5540, -1.3690, 4.5507, 4.9235, 1.1675, 0.7997, 0.6785, 1.8734, 0.9578, 0.7567, 0.6158, 0.2397, 1.3489, 80, 34, 17],",
- " ['Hg_Te_Cl', 'hexagonal', 'Trivial', -10.7190, -9.3677, -13.7830, 1.2734, -2.1853, -3.6491, -6.8080, -5.6565, -8.5540, -1.3690, 3.4793, 4.9235, 1.1675, 0.9497, 0.6785, 1.8734, 1.1492, 0.7567, 0.6158, 0.4293, 1.3489, 80, 52, 17],",
- " ['In_As_Cl', 'hexagonal', 'Trivial', -5.5634, -8.9924, -13.7830, -0.1615, -1.5202, -3.6491, -2.7148, -5.1007, -8.5540, -2.4096, 4.0412, 4.9235, 1.1407, 0.8558, 0.6785, 1.5133, 1.0507, 0.7567, 0.4929, 0.2524, 1.3489, 49, 33, 17],",
- " ['In_N_Cl', 'hexagonal', 'Trivial', -5.5634, -13.4588, -13.7830, -0.1615, -1.6717, -3.6491, -2.7148, -7.0838, -8.5540, -2.4096, 4.1488, 4.9235, 1.1407, 0.5361, 0.6785, 1.5133, 0.5154, 0.7567, 0.4929, 1.2140, 1.3489, 49, 7, 17],",
- " ['In_P_Cl', 'hexagonal', 'Trivial', -5.5634, -9.6747, -13.7830, -0.1615, -1.5811, -3.6491, -2.7148, -5.4891, -8.5540, -2.4096, 4.1935, 4.9235, 1.1407, 0.8336, 0.6785, 1.5133, 0.9712, 0.7567, 0.4929, 1.4172, 1.3489, 49, 15, 17],",
- " ['Si_Ge_Cl', 'hexagonal', 'Trivial', -7.6740, -7.5349, -13.7830, -0.7975, -0.6580, -3.6491, -4.0707, -4.0179, -8.5540, 3.7258, -3.8308, 4.9235, 0.9466, 0.9220, 0.6785, 1.1405, 1.1721, 0.7567, 1.1619, 0.2666, 1.3489, 14, 32, 17],",
- " ['Si_Si_Cl', 'hexagonal', 'Trivial', -7.6740, -7.6740, -13.7830, -0.7975, -0.7975, -3.6491, -4.0707, -4.0707, -8.5540, 3.7258, 3.7258, 4.9235, 0.9466, 0.9466, 0.6785, 1.1405, 1.1405, 0.7567, 1.1619, 1.1619, 1.3489, 14, 14, 17],",
- " ['Si_Sn_Cl', 'hexagonal', 'Trivial', -7.6740, -7.1531, -13.7830, -0.7975, -0.6953, -3.6491, -4.0707, -3.9778, -8.5540, 3.7258, -3.5282, 4.9235, 0.9466, 1.0660, 0.6785, 1.1405, 1.3554, 0.7567, 1.1619, 0.4694, 1.3489, 14, 50, 17],",
- " ['Zn_S_Cl', 'hexagonal', 'Trivial', -9.8943, -11.6948, -13.7830, 1.9330, -2.5741, -3.6491, -5.9772, -6.9810, -8.5540, -0.8596, 4.6386, 4.9235, 1.1068, 0.7473, 0.6785, 1.6435, 0.8493, 0.7567, 0.2997, 1.3934, 1.3489, 30, 16, 17],",
- " ['Zn_Se_Cl', 'hexagonal', 'Trivial', -9.8943, -10.6520, -13.7830, 1.9330, -2.4179, -3.6491, -5.9772, -6.3811, -8.5540, -0.8596, 4.5507, 4.9235, 1.1068, 0.7997, 0.6785, 1.6435, 0.9578, 0.7567, 0.2997, 0.2397, 1.3489, 30, 34, 17],",
- " ['Zn_Te_Cl', 'hexagonal', 'Trivial', -9.8943, -9.3677, -13.7830, 1.9330, -2.1853, -3.6491, -5.9772, -5.6565, -8.5540, -0.8596, 3.4793, 4.9235, 1.1068, 0.9497, 0.6785, 1.6435, 1.1492, 0.7567, 0.2997, 0.4293, 1.3489, 30, 52, 17],",
- " ['C_Sn_Cl', 'hexagonal', 'Trivial', -10.7378, -7.1531, -13.7830, -0.7084, -0.6953, -3.6491, -5.2827, -3.9778, -8.5540, 3.7441, -3.5282, 4.9235, 0.6418, 1.0660, 0.6785, 0.6367, 1.3554, 0.7567, 1.1355, 0.4694, 1.3489, 6, 50, 17],",
- " ['Al_As_Br', 'hexagonal', 'Trivial', -5.7109, -8.9924, -12.3191, 0.0405, -1.5202, -3.3579, -2.7067, -5.1007, -7.6871, 3.1168, 4.0412, 5.1846, 1.1043, 0.8558, 0.7514, 1.3965, 1.0507, 0.8834, 1.7101, 0.2524, 0.2281, 13, 33, 35],",
- " ['Al_P_Br', 'hexagonal', 'Trivial', -5.7109, -9.6747, -12.3191, 0.0405, -1.5811, -3.3579, -2.7067, -5.4891, -7.6871, 3.1168, 4.1935, 5.1846, 1.1043, 0.8336, 0.7514, 1.3965, 0.9712, 0.8834, 1.7101, 1.4172, 0.2281, 13, 15, 35],",
- " ['Al_Sb_Br', 'hexagonal', 'Trivial', -5.7109, -8.0367, -12.3191, 0.0405, -1.3698, -3.3579, -2.7067, -4.6012, -7.6871, 3.1168, 4.2760, 5.1846, 1.1043, 1.0035, 0.7514, 1.3965, 1.2400, 0.8834, 1.7101, 0.4483, 0.2281, 13, 51, 35],",
- " ['B_As_Br', 'hexagonal', 'Trivial', -8.1249, -8.9924, -12.3191, 0.0319, -1.5202, -3.3579, -3.6057, -5.1007, -7.6871, 2.4537, 4.0412, 5.1846, 0.8025, 0.8558, 0.7514, 0.8348, 1.0507, 0.8834, 1.3619, 0.2524, 0.2281, 5, 33, 35],",
- " ['B_Sb_Br', 'hexagonal', 'Trivial', -8.1249, -8.0367, -12.3191, 0.0319, -1.3698, -3.3579, -3.6057, -4.6012, -7.6871, 2.4537, 4.2760, 5.1846, 0.8025, 1.0035, 0.7514, 0.8348, 1.2400, 0.8834, 1.3619, 0.4483, 0.2281, 5, 51, 35],",
- " ['Cd_S_Br', 'hexagonal', 'Trivial', -9.2604, -11.6948, -12.3191, 1.4516, -2.5741, -3.3579, -5.6570, -6.9810, -7.6871, -1.1292, 4.6386, 5.1846, 1.2355, 0.7473, 0.7514, 1.8040, 0.8493, 0.8834, 0.5192, 1.3934, 0.2281, 48, 16, 35],",
- " ['Cd_Se_Br', 'hexagonal', 'Trivial', -9.2604, -10.6520, -12.3191, 1.4516, -2.4179, -3.3579, -5.6570, -6.3811, -7.6871, -1.1292, 4.5507, 5.1846, 1.2355, 0.7997, 0.7514, 1.8040, 0.9578, 0.8834, 0.5192, 0.2397, 0.2281, 48, 34, 35],",
- " ['Cd_Te_Br', 'hexagonal', 'Trivial', -9.2604, -9.3677, -12.3191, 1.4516, -2.1853, -3.3579, -5.6570, -5.6565, -7.6871, -1.1292, 3.4793, 5.1846, 1.2355, 0.9497, 0.7514, 1.8040, 1.1492, 0.8834, 0.5192, 0.4293, 0.2281, 48, 52, 35],",
- " ['Ga_As_Br', 'hexagonal', 'Trivial', -5.7265, -8.9924, -12.3191, 0.0668, -1.5202, -3.3579, -2.6553, -5.1007, -7.6871, -2.5397, 4.0412, 5.1846, 1.0027, 0.8558, 0.7514, 1.3440, 1.0507, 0.8834, 0.2823, 0.2524, 0.2281, 31, 33, 35],",
- " ['Ga_P_Br', 'hexagonal', 'Trivial', -5.7265, -9.6747, -12.3191, 0.0668, -1.5811, -3.3579, -2.6553, -5.4891, -7.6871, -2.5397, 4.1935, 5.1846, 1.0027, 0.8336, 0.7514, 1.3440, 0.9712, 0.8834, 0.2823, 1.4172, 0.2281, 31, 15, 35],",
- " ['Hg_S_Br', 'hexagonal', 'Trivial', -10.7190, -11.6948, -12.3191, 1.2734, -2.5741, -3.3579, -6.8080, -6.9810, -7.6871, -1.3690, 4.6386, 5.1846, 1.1675, 0.7473, 0.7514, 1.8734, 0.8493, 0.8834, 0.6158, 1.3934, 0.2281, 80, 16, 35],",
- " ['Hg_Se_Br', 'hexagonal', 'Trivial', -10.7190, -10.6520, -12.3191, 1.2734, -2.4179, -3.3579, -6.8080, -6.3811, -7.6871, -1.3690, 4.5507, 5.1846, 1.1675, 0.7997, 0.7514, 1.8734, 0.9578, 0.8834, 0.6158, 0.2397, 0.2281, 80, 34, 35],",
- " ['Hg_Te_Br', 'hexagonal', 'Trivial', -10.7190, -9.3677, -12.3191, 1.2734, -2.1853, -3.3579, -6.8080, -5.6565, -7.6871, -1.3690, 3.4793, 5.1846, 1.1675, 0.9497, 0.7514, 1.8734, 1.1492, 0.8834, 0.6158, 0.4293, 0.2281, 80, 52, 35],",
- " ['In_As_Br', 'hexagonal', 'Trivial', -5.5634, -8.9924, -12.3191, -0.1615, -1.5202, -3.3579, -2.7148, -5.1007, -7.6871, -2.4096, 4.0412, 5.1846, 1.1407, 0.8558, 0.7514, 1.5133, 1.0507, 0.8834, 0.4929, 0.2524, 0.2281, 49, 33, 35],",
- " ['In_P_Br', 'hexagonal', 'Trivial', -5.5634, -9.6747, -12.3191, -0.1615, -1.5811, -3.3579, -2.7148, -5.4891, -7.6871, -2.4096, 4.1935, 5.1846, 1.1407, 0.8336, 0.7514, 1.5133, 0.9712, 0.8834, 0.4929, 1.4172, 0.2281, 49, 15, 35],",
- " ['Si_Ge_Br', 'hexagonal', 'Trivial', -7.6740, -7.5349, -12.3191, -0.7975, -0.6580, -3.3579, -4.0707, -4.0179, -7.6871, 3.7258, -3.8308, 5.1846, 0.9466, 0.9220, 0.7514, 1.1405, 1.1721, 0.8834, 1.1619, 0.2666, 0.2281, 14, 32, 35],",
- " ['Si_Si_Br', 'hexagonal', 'Trivial', -7.6740, -7.6740, -12.3191, -0.7975, -0.7975, -3.3579, -4.0707, -4.0707, -7.6871, 3.7258, 3.7258, 5.1846, 0.9466, 0.9466, 0.7514, 1.1405, 1.1405, 0.8834, 1.1619, 1.1619, 0.2281, 14, 14, 35],",
- " ['Si_Sn_Br', 'hexagonal', 'Trivial', -7.6740, -7.1531, -12.3191, -0.7975, -0.6953, -3.3579, -4.0707, -3.9778, -7.6871, 3.7258, -3.5282, 5.1846, 0.9466, 1.0660, 0.7514, 1.1405, 1.3554, 0.8834, 1.1619, 0.4694, 0.2281, 14, 50, 35],",
- " ['Zn_S_Br', 'hexagonal', 'Trivial', -9.8943, -11.6948, -12.3191, 1.9330, -2.5741, -3.3579, -5.9772, -6.9810, -7.6871, -0.8596, 4.6386, 5.1846, 1.1068, 0.7473, 0.7514, 1.6435, 0.8493, 0.8834, 0.2997, 1.3934, 0.2281, 30, 16, 35],",
- " ['Zn_Se_Br', 'hexagonal', 'Trivial', -9.8943, -10.6520, -12.3191, 1.9330, -2.4179, -3.3579, -5.9772, -6.3811, -7.6871, -0.8596, 4.5507, 5.1846, 1.1068, 0.7997, 0.7514, 1.6435, 0.9578, 0.8834, 0.2997, 0.2397, 0.2281, 30, 34, 35],",
- " ['Zn_Te_Br', 'hexagonal', 'Trivial', -9.8943, -9.3677, -12.3191, 1.9330, -2.1853, -3.3579, -5.9772, -5.6565, -7.6871, -0.8596, 3.4793, 5.1846, 1.1068, 0.9497, 0.7514, 1.6435, 1.1492, 0.8834, 0.2997, 0.4293, 0.2281, 30, 52, 35],",
- " ['C_Sn_Br', 'hexagonal', 'Trivial', -10.7378, -7.1531, -12.3191, -0.7084, -0.6953, -3.3579, -5.2827, -3.9778, -7.6871, 3.7441, -3.5282, 5.1846, 0.6418, 1.0660, 0.7514, 0.6367, 1.3554, 0.8834, 1.1355, 0.4694, 0.2281, 6, 50, 35],",
- " ['Al_As_I', 'hexagonal', 'Trivial', -5.7109, -8.9924, -10.6835, 0.0405, -1.5202, -2.9703, -2.7067, -5.1007, -6.7057, 3.1168, 4.0412, 3.8147, 1.1043, 0.8558, 0.9024, 1.3965, 1.0507, 1.0749, 1.7101, 0.2524, 0.4119, 13, 33, 53],",
- " ['Al_P_I', 'hexagonal', 'Trivial', -5.7109, -9.6747, -10.6835, 0.0405, -1.5811, -2.9703, -2.7067, -5.4891, -6.7057, 3.1168, 4.1935, 3.8147, 1.1043, 0.8336, 0.9024, 1.3965, 0.9712, 1.0749, 1.7101, 1.4172, 0.4119, 13, 15, 53],",
- " ['Al_Sb_I', 'hexagonal', 'Trivial', -5.7109, -8.0367, -10.6835, 0.0405, -1.3698, -2.9703, -2.7067, -4.6012, -6.7057, 3.1168, 4.2760, 3.8147, 1.1043, 1.0035, 0.9024, 1.3965, 1.2400, 1.0749, 1.7101, 0.4483, 0.4119, 13, 51, 53],",
- " ['Cd_Te_I', 'hexagonal', 'Trivial', -9.2604, -9.3677, -10.6835, 1.4516, -2.1853, -2.9703, -5.6570, -5.6565, -6.7057, -1.1292, 3.4793, 3.8147, 1.2355, 0.9497, 0.9024, 1.8040, 1.1492, 1.0749, 0.5192, 0.4293, 0.4119, 48, 52, 53],",
- " ['Si_Si_I', 'hexagonal', 'Trivial', -7.6740, -7.6740, -10.6835, -0.7975, -0.7975, -2.9703, -4.0707, -4.0707, -6.7057, 3.7258, 3.7258, 3.8147, 0.9466, 0.9466, 0.9024, 1.1405, 1.1405, 1.0749, 1.1619, 1.1619, 0.4119, 14, 14, 53],",
- " ['Zn_Te_I', 'hexagonal', 'Trivial', -9.8943, -9.3677, -10.6835, 1.9330, -2.1853, -2.9703, -5.9772, -5.6565, -6.7057, -0.8596, 3.4793, 3.8147, 1.1068, 0.9497, 0.9024, 1.6435, 1.1492, 1.0749, 0.2997, 0.4293, 0.4119, 30, 52, 53],",
- " ['Al_Bi_F', 'hexagonal', 'FIQSHI', -5.7109, -6.7766, -19.2311, 0.0405, -0.6841, -4.0664, -2.7067, -3.6061, -11.0912, 3.1168, 2.1526, 1.7177, 1.1043, 0.9899, 0.4044, 1.3965, 1.3017, 0.3740, 1.7101, 0.5469, 1.0655, 13, 83, 9],",
- " ['B_Bi_F', 'hexagonal', 'FIQSHI', -8.1249, -6.7766, -19.2311, 0.0319, -0.6841, -4.0664, -3.6057, -3.6061, -11.0912, 2.4537, 2.1526, 1.7177, 0.8025, 0.9899, 0.4044, 0.8348, 1.3017, 0.3740, 1.3619, 0.5469, 1.0655, 5, 83, 9],",
- " ['Cd_Po_F', 'hexagonal', 'FIQSHI', -9.2604, -7.8364, -19.2311, 1.4516, -1.2653, -4.0664, -5.6570, -4.4381, -11.0912, -1.1292, 2.5755, 1.7177, 1.2355, 0.9462, 0.4044, 1.8040, 1.2195, 0.3740, 0.5192, 0.5281, 1.0655, 48, 84, 9],",
- " ['Ga_Bi_F', 'hexagonal', 'FIQSHI', -5.7265, -6.7766, -19.2311, 0.0668, -0.6841, -4.0664, -2.6553, -3.6061, -11.0912, -2.5397, 2.1526, 1.7177, 1.0027, 0.9899, 0.4044, 1.3440, 1.3017, 0.3740, 0.2823, 0.5469, 1.0655, 31, 83, 9],",
- " ['Ge_Pb_F', 'hexagonal', 'FIQSHI', -7.5349, -7.4779, -19.2311, -0.6580, -0.1649, -4.0664, -4.0179, -4.3124, -11.0912, -3.8308, -2.8218, 1.7177, 0.9220, 1.0396, 0.4044, 1.1721, 1.4049, 0.3740, 0.2666, 0.5676, 1.0655, 32, 82, 9],",
- " ['Ge_Sn_F', 'hexagonal', 'FIQSHI', -7.5349, -7.1531, -19.2311, -0.6580, -0.6953, -4.0664, -4.0179, -3.9778, -11.0912, -3.8308, -3.5282, 1.7177, 0.9220, 1.0660, 0.4044, 1.1721, 1.3554, 0.3740, 0.2666, 0.4694, 1.0655, 32, 50, 9],",
- " ['In_Bi_F', 'hexagonal', 'FIQSHI', -5.5634, -6.7766, -19.2311, -0.1615, -0.6841, -4.0664, -2.7148, -3.6061, -11.0912, -2.4096, 2.1526, 1.7177, 1.1407, 0.9899, 0.4044, 1.5133, 1.3017, 0.3740, 0.4929, 0.5469, 1.0655, 49, 83, 9],",
- " ['Pb_Pb_F', 'hexagonal', 'FIQSHI', -7.4779, -7.4779, -19.2311, -0.1649, -0.1649, -4.0664, -4.3124, -4.3124, -11.0912, -2.8218, -2.8218, 1.7177, 1.0396, 1.0396, 0.4044, 1.4049, 1.4049, 0.3740, 0.5676, 0.5676, 1.0655, 82, 82, 9],",
- " ['Si_Pb_F', 'hexagonal', 'FIQSHI', -7.6740, -7.4779, -19.2311, -0.7975, -0.1649, -4.0664, -4.0707, -4.3124, -11.0912, 3.7258, -2.8218, 1.7177, 0.9466, 1.0396, 0.4044, 1.1405, 1.4049, 0.3740, 1.1619, 0.5676, 1.0655, 14, 82, 9],",
- " ['Sn_Pb_F', 'hexagonal', 'FIQSHI', -7.1531, -7.4779, -19.2311, -0.6953, -0.1649, -4.0664, -3.9778, -4.3124, -11.0912, -3.5282, -2.8218, 1.7177, 1.0660, 1.0396, 0.4044, 1.3554, 1.4049, 0.3740, 0.4694, 0.5676, 1.0655, 50, 82, 9],",
- " ['Sn_Sn_F', 'hexagonal', 'FIQSHI', -7.1531, -7.1531, -19.2311, -0.6953, -0.6953, -4.0664, -3.9778, -3.9778, -11.0912, -3.5282, -3.5282, 1.7177, 1.0660, 1.0660, 0.4044, 1.3554, 1.3554, 0.3740, 0.4694, 0.4694, 1.0655, 50, 50, 9],",
- " ['Tl_Bi_F', 'hexagonal', 'FIQSHI', -5.8428, -6.7766, -19.2311, -0.3652, -0.6841, -4.0664, -2.9548, -3.6061, -11.0912, -1.9101, 2.1526, 1.7177, 1.0974, 0.9899, 0.4044, 1.5446, 1.3017, 0.3740, 0.5904, 0.5469, 1.0655, 81, 83, 9],",
- " ['Zn_Po_F', 'hexagonal', 'FIQSHI', -9.8943, -7.8364, -19.2311, 1.9330, -1.2653, -4.0664, -5.9772, -4.4381, -11.0912, -0.8596, 2.5755, 1.7177, 1.1068, 0.9462, 0.4044, 1.6435, 1.2195, 0.3740, 0.2997, 0.5281, 1.0655, 30, 84, 9],",
- " ['C_Pb_F', 'hexagonal', 'FIQSHI', -10.7378, -7.4779, -19.2311, -0.7084, -0.1649, -4.0664, -5.2827, -4.3124, -11.0912, 3.7441, -2.8218, 1.7177, 0.6418, 1.0396, 0.4044, 0.6367, 1.4049, 0.3740, 1.1355, 0.5676, 1.0655, 6, 82, 9],",
- " ['Al_Bi_Cl', 'hexagonal', 'FIQSHI', -5.7109, -6.7766, -13.7830, 0.0405, -0.6841, -3.6491, -2.7067, -3.6061, -8.5540, 3.1168, 2.1526, 4.9235, 1.1043, 0.9899, 0.6785, 1.3965, 1.3017, 0.7567, 1.7101, 0.5469, 1.3489, 13, 83, 17],",
- " ['Ga_Bi_Cl', 'hexagonal', 'FIQSHI', -5.7265, -6.7766, -13.7830, 0.0668, -0.6841, -3.6491, -2.6553, -3.6061, -8.5540, -2.5397, 2.1526, 4.9235, 1.0027, 0.9899, 0.6785, 1.3440, 1.3017, 0.7567, 0.2823, 0.5469, 1.3489, 31, 83, 17],",
- " ['Ge_Pb_Cl', 'hexagonal', 'FIQSHI', -7.5349, -7.4779, -13.7830, -0.6580, -0.1649, -3.6491, -4.0179, -4.3124, -8.5540, -3.8308, -2.8218, 4.9235, 0.9220, 1.0396, 0.6785, 1.1721, 1.4049, 0.7567, 0.2666, 0.5676, 1.3489, 32, 82, 17],",
- " ['Ge_Sn_Cl', 'hexagonal', 'FIQSHI', -7.5349, -7.1531, -13.7830, -0.6580, -0.6953, -3.6491, -4.0179, -3.9778, -8.5540, -3.8308, -3.5282, 4.9235, 0.9220, 1.0660, 0.6785, 1.1721, 1.3554, 0.7567, 0.2666, 0.4694, 1.3489, 32, 50, 17],",
- " ['Hg_Po_Cl', 'hexagonal', 'FIQSHI', -10.7190, -7.8364, -13.7830, 1.2734, -1.2653, -3.6491, -6.8080, -4.4381, -8.5540, -1.3690, 2.5755, 4.9235, 1.1675, 0.9462, 0.6785, 1.8734, 1.2195, 0.7567, 0.6158, 0.5281, 1.3489, 80, 84, 17],",
- " ['In_Bi_Cl', 'hexagonal', 'FIQSHI', -5.5634, -6.7766, -13.7830, -0.1615, -0.6841, -3.6491, -2.7148, -3.6061, -8.5540, -2.4096, 2.1526, 4.9235, 1.1407, 0.9899, 0.6785, 1.5133, 1.3017, 0.7567, 0.4929, 0.5469, 1.3489, 49, 83, 17],",
- " ['Si_Pb_Cl', 'hexagonal', 'FIQSHI', -7.6740, -7.4779, -13.7830, -0.7975, -0.1649, -3.6491, -4.0707, -4.3124, -8.5540, 3.7258, -2.8218, 4.9235, 0.9466, 1.0396, 0.6785, 1.1405, 1.4049, 0.7567, 1.1619, 0.5676, 1.3489, 14, 82, 17],",
- " ['Sn_Pb_Cl', 'hexagonal', 'FIQSHI', -7.1531, -7.4779, -13.7830, -0.6953, -0.1649, -3.6491, -3.9778, -4.3124, -8.5540, -3.5282, -2.8218, 4.9235, 1.0660, 1.0396, 0.6785, 1.3554, 1.4049, 0.7567, 0.4694, 0.5676, 1.3489, 50, 82, 17],",
- " ['Sn_Sn_Cl', 'hexagonal', 'FIQSHI', -7.1531, -7.1531, -13.7830, -0.6953, -0.6953, -3.6491, -3.9778, -3.9778, -8.5540, -3.5282, -3.5282, 4.9235, 1.0660, 1.0660, 0.6785, 1.3554, 1.3554, 0.7567, 0.4694, 0.4694, 1.3489, 50, 50, 17],",
- " ['Tl_Bi_Cl', 'hexagonal', 'FIQSHI', -5.8428, -6.7766, -13.7830, -0.3652, -0.6841, -3.6491, -2.9548, -3.6061, -8.5540, -1.9101, 2.1526, 4.9235, 1.0974, 0.9899, 0.6785, 1.5446, 1.3017, 0.7567, 0.5904, 0.5469, 1.3489, 81, 83, 17],",
- " ['Zn_Po_Cl', 'hexagonal', 'FIQSHI', -9.8943, -7.8364, -13.7830, 1.9330, -1.2653, -3.6491, -5.9772, -4.4381, -8.5540, -0.8596, 2.5755, 4.9235, 1.1068, 0.9462, 0.6785, 1.6435, 1.2195, 0.7567, 0.2997, 0.5281, 1.3489, 30, 84, 17],",
- " ['C_Pb_Cl', 'hexagonal', 'FIQSHI', -10.7378, -7.4779, -13.7830, -0.7084, -0.1649, -3.6491, -5.2827, -4.3124, -8.5540, 3.7441, -2.8218, 4.9235, 0.6418, 1.0396, 0.6785, 0.6367, 1.4049, 0.7567, 1.1355, 0.5676, 1.3489, 6, 82, 17],",
- " ['Al_Bi_Br', 'hexagonal', 'FIQSHI', -5.7109, -6.7766, -12.3191, 0.0405, -0.6841, -3.3579, -2.7067, -3.6061, -7.6871, 3.1168, 2.1526, 5.1846, 1.1043, 0.9899, 0.7514, 1.3965, 1.3017, 0.8834, 1.7101, 0.5469, 0.2281, 13, 83, 35],",
- " ['B_Bi_Br', 'hexagonal', 'FIQSHI', -8.1249, -6.7766, -12.3191, 0.0319, -0.6841, -3.3579, -3.6057, -3.6061, -7.6871, 2.4537, 2.1526, 5.1846, 0.8025, 0.9899, 0.7514, 0.8348, 1.3017, 0.8834, 1.3619, 0.5469, 0.2281, 5, 83, 35],",
- " ['Cd_Po_Br', 'hexagonal', 'FIQSHI', -9.2604, -7.8364, -12.3191, 1.4516, -1.2653, -3.3579, -5.6570, -4.4381, -7.6871, -1.1292, 2.5755, 5.1846, 1.2355, 0.9462, 0.7514, 1.8040, 1.2195, 0.8834, 0.5192, 0.5281, 0.2281, 48, 84, 35],",
- " ['Ga_Bi_Br', 'hexagonal', 'FIQSHI', -5.7265, -6.7766, -12.3191, 0.0668, -0.6841, -3.3579, -2.6553, -3.6061, -7.6871, -2.5397, 2.1526, 5.1846, 1.0027, 0.9899, 0.7514, 1.3440, 1.3017, 0.8834, 0.2823, 0.5469, 0.2281, 31, 83, 35],",
- " ['Ge_Ge_Br', 'hexagonal', 'FIQSHI', -7.5349, -7.5349, -12.3191, -0.6580, -0.6580, -3.3579, -4.0179, -4.0179, -7.6871, -3.8308, -3.8308, 5.1846, 0.9220, 0.9220, 0.7514, 1.1721, 1.1721, 0.8834, 0.2666, 0.2666, 0.2281, 32, 32, 35],",
- " ['Ge_Pb_Br', 'hexagonal', 'FIQSHI', -7.5349, -7.4779, -12.3191, -0.6580, -0.1649, -3.3579, -4.0179, -4.3124, -7.6871, -3.8308, -2.8218, 5.1846, 0.9220, 1.0396, 0.7514, 1.1721, 1.4049, 0.8834, 0.2666, 0.5676, 0.2281, 32, 82, 35],",
- " ['Ge_Sn_Br', 'hexagonal', 'FIQSHI', -7.5349, -7.1531, -12.3191, -0.6580, -0.6953, -3.3579, -4.0179, -3.9778, -7.6871, -3.8308, -3.5282, 5.1846, 0.9220, 1.0660, 0.7514, 1.1721, 1.3554, 0.8834, 0.2666, 0.4694, 0.2281, 32, 50, 35],",
- " ['Hg_Po_Br', 'hexagonal', 'FIQSHI', -10.7190, -7.8364, -12.3191, 1.2734, -1.2653, -3.3579, -6.8080, -4.4381, -7.6871, -1.3690, 2.5755, 5.1846, 1.1675, 0.9462, 0.7514, 1.8734, 1.2195, 0.8834, 0.6158, 0.5281, 0.2281, 80, 84, 35],",
- " ['In_Bi_Br', 'hexagonal', 'FIQSHI', -5.5634, -6.7766, -12.3191, -0.1615, -0.6841, -3.3579, -2.7148, -3.6061, -7.6871, -2.4096, 2.1526, 5.1846, 1.1407, 0.9899, 0.7514, 1.5133, 1.3017, 0.8834, 0.4929, 0.5469, 0.2281, 49, 83, 35],",
- " ['Si_Pb_Br', 'hexagonal', 'FIQSHI', -7.6740, -7.4779, -12.3191, -0.7975, -0.1649, -3.3579, -4.0707, -4.3124, -7.6871, 3.7258, -2.8218, 5.1846, 0.9466, 1.0396, 0.7514, 1.1405, 1.4049, 0.8834, 1.1619, 0.5676, 0.2281, 14, 82, 35],",
- " ['Sn_Sn_Br', 'hexagonal', 'FIQSHI', -7.1531, -7.1531, -12.3191, -0.6953, -0.6953, -3.3579, -3.9778, -3.9778, -7.6871, -3.5282, -3.5282, 5.1846, 1.0660, 1.0660, 0.7514, 1.3554, 1.3554, 0.8834, 0.4694, 0.4694, 0.2281, 50, 50, 35],",
- " ['Tl_Bi_Br', 'hexagonal', 'FIQSHI', -5.8428, -6.7766, -12.3191, -0.3652, -0.6841, -3.3579, -2.9548, -3.6061, -7.6871, -1.9101, 2.1526, 5.1846, 1.0974, 0.9899, 0.7514, 1.5446, 1.3017, 0.8834, 0.5904, 0.5469, 0.2281, 81, 83, 35],",
- " ['Tl_Sb_Br', 'hexagonal', 'FIQSHI', -5.8428, -8.0367, -12.3191, -0.3652, -1.3698, -3.3579, -2.9548, -4.6012, -7.6871, -1.9101, 4.2760, 5.1846, 1.0974, 1.0035, 0.7514, 1.5446, 1.2400, 0.8834, 0.5904, 0.4483, 0.2281, 81, 51, 35],",
- " ['Zn_Po_Br', 'hexagonal', 'FIQSHI', -9.8943, -7.8364, -12.3191, 1.9330, -1.2653, -3.3579, -5.9772, -4.4381, -7.6871, -0.8596, 2.5755, 5.1846, 1.1068, 0.9462, 0.7514, 1.6435, 1.2195, 0.8834, 0.2997, 0.5281, 0.2281, 30, 84, 35],",
- " ['C_Pb_Br', 'hexagonal', 'FIQSHI', -10.7378, -7.4779, -12.3191, -0.7084, -0.1649, -3.3579, -5.2827, -4.3124, -7.6871, 3.7441, -2.8218, 5.1846, 0.6418, 1.0396, 0.7514, 0.6367, 1.4049, 0.8834, 1.1355, 0.5676, 0.2281, 6, 82, 35],",
- " ['Al_Bi_I', 'hexagonal', 'FIQSHI', -5.7109, -6.7766, -10.6835, 0.0405, -0.6841, -2.9703, -2.7067, -3.6061, -6.7057, 3.1168, 2.1526, 3.8147, 1.1043, 0.9899, 0.9024, 1.3965, 1.3017, 1.0749, 1.7101, 0.5469, 0.4119, 13, 83, 53],",
- " ['B_Bi_I', 'hexagonal', 'FIQSHI', -8.1249, -6.7766, -10.6835, 0.0319, -0.6841, -2.9703, -3.6057, -3.6061, -6.7057, 2.4537, 2.1526, 3.8147, 0.8025, 0.9899, 0.9024, 0.8348, 1.3017, 1.0749, 1.3619, 0.5469, 0.4119, 5, 83, 53],",
- " ['Cd_Po_I', 'hexagonal', 'FIQSHI', -9.2604, -7.8364, -10.6835, 1.4516, -1.2653, -2.9703, -5.6570, -4.4381, -6.7057, -1.1292, 2.5755, 3.8147, 1.2355, 0.9462, 0.9024, 1.8040, 1.2195, 1.0749, 0.5192, 0.5281, 0.4119, 48, 84, 53],",
- " ['Ga_Bi_I', 'hexagonal', 'FIQSHI', -5.7265, -6.7766, -10.6835, 0.0668, -0.6841, -2.9703, -2.6553, -3.6061, -6.7057, -2.5397, 2.1526, 3.8147, 1.0027, 0.9899, 0.9024, 1.3440, 1.3017, 1.0749, 0.2823, 0.5469, 0.4119, 31, 83, 53],",
- " ['Ge_Ge_I', 'hexagonal', 'FIQSHI', -7.5349, -7.5349, -10.6835, -0.6580, -0.6580, -2.9703, -4.0179, -4.0179, -6.7057, -3.8308, -3.8308, 3.8147, 0.9220, 0.9220, 0.9024, 1.1721, 1.1721, 1.0749, 0.2666, 0.2666, 0.4119, 32, 32, 53],",
- " ['Ge_Pb_I', 'hexagonal', 'FIQSHI', -7.5349, -7.4779, -10.6835, -0.6580, -0.1649, -2.9703, -4.0179, -4.3124, -6.7057, -3.8308, -2.8218, 3.8147, 0.9220, 1.0396, 0.9024, 1.1721, 1.4049, 1.0749, 0.2666, 0.5676, 0.4119, 32, 82, 53],",
- " ['Ge_Sn_I', 'hexagonal', 'FIQSHI', -7.5349, -7.1531, -10.6835, -0.6580, -0.6953, -2.9703, -4.0179, -3.9778, -6.7057, -3.8308, -3.5282, 3.8147, 0.9220, 1.0660, 0.9024, 1.1721, 1.3554, 1.0749, 0.2666, 0.4694, 0.4119, 32, 50, 53],",
- " ['Hg_Po_I', 'hexagonal', 'FIQSHI', -10.7190, -7.8364, -10.6835, 1.2734, -1.2653, -2.9703, -6.8080, -4.4381, -6.7057, -1.3690, 2.5755, 3.8147, 1.1675, 0.9462, 0.9024, 1.8734, 1.2195, 1.0749, 0.6158, 0.5281, 0.4119, 80, 84, 53],",
- " ['In_Bi_I', 'hexagonal', 'FIQSHI', -5.5634, -6.7766, -10.6835, -0.1615, -0.6841, -2.9703, -2.7148, -3.6061, -6.7057, -2.4096, 2.1526, 3.8147, 1.1407, 0.9899, 0.9024, 1.5133, 1.3017, 1.0749, 0.4929, 0.5469, 0.4119, 49, 83, 53],",
- " ['Pb_Pb_I', 'hexagonal', 'FIQSHI', -7.4779, -7.4779, -10.6835, -0.1649, -0.1649, -2.9703, -4.3124, -4.3124, -6.7057, -2.8218, -2.8218, 3.8147, 1.0396, 1.0396, 0.9024, 1.4049, 1.4049, 1.0749, 0.5676, 0.5676, 0.4119, 82, 82, 53],",
- " ['Si_Pb_I', 'hexagonal', 'FIQSHI', -7.6740, -7.4779, -10.6835, -0.7975, -0.1649, -2.9703, -4.0707, -4.3124, -6.7057, 3.7258, -2.8218, 3.8147, 0.9466, 1.0396, 0.9024, 1.1405, 1.4049, 1.0749, 1.1619, 0.5676, 0.4119, 14, 82, 53],",
- " ['Sn_Sn_I', 'hexagonal', 'FIQSHI', -7.1531, -7.1531, -10.6835, -0.6953, -0.6953, -2.9703, -3.9778, -3.9778, -6.7057, -3.5282, -3.5282, 3.8147, 1.0660, 1.0660, 0.9024, 1.3554, 1.3554, 1.0749, 0.4694, 0.4694, 0.4119, 50, 50, 53],",
- " ['Tl_Bi_I', 'hexagonal', 'FIQSHI', -5.8428, -6.7766, -10.6835, -0.3652, -0.6841, -2.9703, -2.9548, -3.6061, -6.7057, -1.9101, 2.1526, 3.8147, 1.0974, 0.9899, 0.9024, 1.5446, 1.3017, 1.0749, 0.5904, 0.5469, 0.4119, 81, 83, 53],",
- " ['Tl_Sb_I', 'hexagonal', 'FIQSHI', -5.8428, -8.0367, -10.6835, -0.3652, -1.3698, -2.9703, -2.9548, -4.6012, -6.7057, -1.9101, 4.2760, 3.8147, 1.0974, 1.0035, 0.9024, 1.5446, 1.2400, 1.0749, 0.5904, 0.4483, 0.4119, 81, 51, 53],",
- " ['Zn_Po_I', 'hexagonal', 'FIQSHI', -9.8943, -7.8364, -10.6835, 1.9330, -1.2653, -2.9703, -5.9772, -4.4381, -6.7057, -0.8596, 2.5755, 3.8147, 1.1068, 0.9462, 0.9024, 1.6435, 1.2195, 1.0749, 0.2997, 0.5281, 0.4119, 30, 84, 53],",
- " ['C_Pb_I', 'hexagonal', 'FIQSHI', -10.7378, -7.4779, -10.6835, -0.7084, -0.1649, -2.9703, -5.2827, -4.3124, -6.7057, 3.7441, -2.8218, 3.8147, 0.6418, 1.0396, 0.9024, 0.6367, 1.4049, 1.0749, 1.1355, 0.5676, 0.4119, 6, 82, 53],",
- " ['Cd_O_Br', 'hexagonal', 'FDQSHI', -9.2604, -16.2932, -12.3191, 1.4516, -2.8068, -3.3579, -5.6570, -9.0190, -7.6871, -1.1292, 3.0142, 5.1846, 1.2355, 0.4608, 0.7514, 1.8040, 0.4333, 0.8834, 0.5192, 1.0750, 0.2281, 48, 8, 35],",
- " ['Ga_N_Br', 'hexagonal', 'FDQSHI', -5.7265, -13.4588, -12.3191, 0.0668, -1.6717, -3.3579, -2.6553, -7.0838, -7.6871, -2.5397, 4.1488, 5.1846, 1.0027, 0.5361, 0.7514, 1.3440, 0.5154, 0.8834, 0.2823, 1.2140, 0.2281, 31, 7, 35],",
- " ['Hg_O_Br', 'hexagonal', 'FDQSHI', -10.7190, -16.2932, -12.3191, 1.2734, -2.8068, -3.3579, -6.8080, -9.0190, -7.6871, -1.3690, 3.0142, 5.1846, 1.1675, 0.4608, 0.7514, 1.8734, 0.4333, 0.8834, 0.6158, 1.0750, 0.2281, 80, 8, 35],",
- " ['In_N_Br', 'hexagonal', 'FDQSHI', -5.5634, -13.4588, -12.3191, -0.1615, -1.6717, -3.3579, -2.7148, -7.0838, -7.6871, -2.4096, 4.1488, 5.1846, 1.1407, 0.5361, 0.7514, 1.5133, 0.5154, 0.8834, 0.4929, 1.2140, 0.2281, 49, 7, 35],",
- " ['Tl_N_Br', 'hexagonal', 'FDQSHI', -5.8428, -13.4588, -12.3191, -0.3652, -1.6717, -3.3579, -2.9548, -7.0838, -7.6871, -1.9101, 4.1488, 5.1846, 1.0974, 0.5361, 0.7514, 1.5446, 0.5154, 0.8834, 0.5904, 1.2140, 0.2281, 81, 7, 35],",
- " ['Zn_O_Br', 'hexagonal', 'FDQSHI', -9.8943, -16.2932, -12.3191, 1.9330, -2.8068, -3.3579, -5.9772, -9.0190, -7.6871, -0.8596, 3.0142, 5.1846, 1.1068, 0.4608, 0.7514, 1.6435, 0.4333, 0.8834, 0.2997, 1.0750, 0.2281, 30, 8, 35],",
- " ['B_As_I', 'hexagonal', 'FDQSHI', -8.1249, -8.9924, -10.6835, 0.0319, -1.5202, -2.9703, -3.6057, -5.1007, -6.7057, 2.4537, 4.0412, 3.8147, 0.8025, 0.8558, 0.9024, 0.8348, 1.0507, 1.0749, 1.3619, 0.2524, 0.4119, 5, 33, 53],",
- " ['B_Sb_I', 'hexagonal', 'FDQSHI', -8.1249, -8.0367, -10.6835, 0.0319, -1.3698, -2.9703, -3.6057, -4.6012, -6.7057, 2.4537, 4.2760, 3.8147, 0.8025, 1.0035, 0.9024, 0.8348, 1.2400, 1.0749, 1.3619, 0.4483, 0.4119, 5, 51, 53],",
- " ['Cd_O_I', 'hexagonal', 'FDQSHI', -9.2604, -16.2932, -10.6835, 1.4516, -2.8068, -2.9703, -5.6570, -9.0190, -6.7057, -1.1292, 3.0142, 3.8147, 1.2355, 0.4608, 0.9024, 1.8040, 0.4333, 1.0749, 0.5192, 1.0750, 0.4119, 48, 8, 53],",
- " ['Cd_S_I', 'hexagonal', 'FDQSHI', -9.2604, -11.6948, -10.6835, 1.4516, -2.5741, -2.9703, -5.6570, -6.9810, -6.7057, -1.1292, 4.6386, 3.8147, 1.2355, 0.7473, 0.9024, 1.8040, 0.8493, 1.0749, 0.5192, 1.3934, 0.4119, 48, 16, 53],",
- " ['Cd_Se_I', 'hexagonal', 'FDQSHI', -9.2604, -10.6520, -10.6835, 1.4516, -2.4179, -2.9703, -5.6570, -6.3811, -6.7057, -1.1292, 4.5507, 3.8147, 1.2355, 0.7997, 0.9024, 1.8040, 0.9578, 1.0749, 0.5192, 0.2397, 0.4119, 48, 34, 53],",
- " ['Ga_As_I', 'hexagonal', 'FDQSHI', -5.7265, -8.9924, -10.6835, 0.0668, -1.5202, -2.9703, -2.6553, -5.1007, -6.7057, -2.5397, 4.0412, 3.8147, 1.0027, 0.8558, 0.9024, 1.3440, 1.0507, 1.0749, 0.2823, 0.2524, 0.4119, 31, 33, 53],",
- " ['Ga_P_I', 'hexagonal', 'FDQSHI', -5.7265, -9.6747, -10.6835, 0.0668, -1.5811, -2.9703, -2.6553, -5.4891, -6.7057, -2.5397, 4.1935, 3.8147, 1.0027, 0.8336, 0.9024, 1.3440, 0.9712, 1.0749, 0.2823, 1.4172, 0.4119, 31, 15, 53],",
- " ['Hg_S_I', 'hexagonal', 'FDQSHI', -10.7190, -11.6948, -10.6835, 1.2734, -2.5741, -2.9703, -6.8080, -6.9810, -6.7057, -1.3690, 4.6386, 3.8147, 1.1675, 0.7473, 0.9024, 1.8734, 0.8493, 1.0749, 0.6158, 1.3934, 0.4119, 80, 16, 53],",
- " ['Hg_Se_I', 'hexagonal', 'FDQSHI', -10.7190, -10.6520, -10.6835, 1.2734, -2.4179, -2.9703, -6.8080, -6.3811, -6.7057, -1.3690, 4.5507, 3.8147, 1.1675, 0.7997, 0.9024, 1.8734, 0.9578, 1.0749, 0.6158, 0.2397, 0.4119, 80, 34, 53],",
- " ['In_As_I', 'hexagonal', 'FDQSHI', -5.5634, -8.9924, -10.6835, -0.1615, -1.5202, -2.9703, -2.7148, -5.1007, -6.7057, -2.4096, 4.0412, 3.8147, 1.1407, 0.8558, 0.9024, 1.5133, 1.0507, 1.0749, 0.4929, 0.2524, 0.4119, 49, 33, 53],",
- " ['Si_Ge_I', 'hexagonal', 'FDQSHI', -7.6740, -7.5349, -10.6835, -0.7975, -0.6580, -2.9703, -4.0707, -4.0179, -6.7057, 3.7258, -3.8308, 3.8147, 0.9466, 0.9220, 0.9024, 1.1405, 1.1721, 1.0749, 1.1619, 0.2666, 0.4119, 14, 32, 53],",
- " ['Si_Sn_I', 'hexagonal', 'FDQSHI', -7.6740, -7.1531, -10.6835, -0.7975, -0.6953, -2.9703, -4.0707, -3.9778, -6.7057, 3.7258, -3.5282, 3.8147, 0.9466, 1.0660, 0.9024, 1.1405, 1.3554, 1.0749, 1.1619, 0.4694, 0.4119, 14, 50, 53],",
- " ['Tl_P_I', 'hexagonal', 'FDQSHI', -5.8428, -9.6747, -10.6835, -0.3652, -1.5811, -2.9703, -2.9548, -5.4891, -6.7057, -1.9101, 4.1935, 3.8147, 1.0974, 0.8336, 0.9024, 1.5446, 0.9712, 1.0749, 0.5904, 1.4172, 0.4119, 81, 15, 53],",
- " ['Zn_S_I', 'hexagonal', 'FDQSHI', -9.8943, -11.6948, -10.6835, 1.9330, -2.5741, -2.9703, -5.9772, -6.9810, -6.7057, -0.8596, 4.6386, 3.8147, 1.1068, 0.7473, 0.9024, 1.6435, 0.8493, 1.0749, 0.2997, 1.3934, 0.4119, 30, 16, 53],",
- " ['Zn_Se_I', 'hexagonal', 'FDQSHI', -9.8943, -10.6520, -10.6835, 1.9330, -2.4179, -2.9703, -5.9772, -6.3811, -6.7057, -0.8596, 4.5507, 3.8147, 1.1068, 0.7997, 0.9024, 1.6435, 0.9578, 1.0749, 0.2997, 0.2397, 0.4119, 30, 34, 53],",
- " ['C_Sn_I', 'hexagonal', 'FDQSHI', -10.7378, -7.1531, -10.6835, -0.7084, -0.6953, -2.9703, -5.2827, -3.9778, -6.7057, 3.7441, -3.5282, 3.8147, 0.6418, 1.0660, 0.9024, 0.6367, 1.3554, 1.0749, 1.1355, 0.4694, 0.4119, 6, 50, 53]]"
+ "import warnings",
+ "warnings.filterwarnings(\"ignore\")",
+ "data = [['compound', 'structure', 'target', 'IP(A)', 'IP(B)', 'IP(X)', 'EA(A)', 'EA(B)', 'EA(X)', 'Eh(A)', 'Eh(B)', 'Eh(X)', 'El(A)', 'El(B)', 'El(X)', 'rs(A)', 'rs(B)', 'rs(X)', 'rp(A)', 'rp(B)', 'rp(X)', 'rd(A)', 'rd(B)', 'rd(X)', 'Z(A)', 'Z(B)', 'Z(X)'],",
+ "['CdOBr ', 'hexagonal', 'FD-QSHI', -9.2604, -16.2932, -12.3191, 1.4516, -2.8068, -3.3579, -5.657, -9.019, -7.6871, -1.1292, 3.0142, 5.1846, 1.2355, 0.4608, 0.7514, 1.804, 0.4333, 0.8834, 0.5192, 1.075, 0.2281, 48, 8, 35],",
+ "['GaNBr ', 'hexagonal', 'FD-QSHI', -5.7265, -13.4588, -12.3191, 0.0668, -1.6717, -3.3579, -2.6553, -7.0838, -7.6871, -2.5397, 4.1488, 5.1846, 1.0027, 0.5361, 0.7514, 1.344, 0.5154, 0.8834, 0.2823, 1.214, 0.2281, 31, 7, 35],",
+ "['HgOBr ', 'hexagonal', 'FD-QSHI', -10.719000000000001, -16.2932, -12.3191, 1.2734, -2.8068, -3.3579, -6.808, -9.019, -7.6871, -1.369, 3.0142, 5.1846, 1.1675, 0.4608, 0.7514, 1.8734, 0.4333, 0.8834, 0.6158, 1.075, 0.2281, 80, 8, 35],",
+ "['InNBr ', 'hexagonal', 'FD-QSHI', -5.5634, -13.4588, -12.3191, -0.1615, -1.6717, -3.3579, -2.7148, -7.0838, -7.6871, -2.4096, 4.1488, 5.1846, 1.1407, 0.5361, 0.7514, 1.5133, 0.5154, 0.8834, 0.4929, 1.214, 0.2281, 49, 7, 35],",
+ "['TlNBr ', 'hexagonal', 'FD-QSHI', -5.8428, -13.4588, -12.3191, -0.3652, -1.6717, -3.3579, -2.9548, -7.0838, -7.6871, -1.9101, 4.1488, 5.1846, 1.0974, 0.5361, 0.7514, 1.5446, 0.5154, 0.8834, 0.5904, 1.214, 0.2281, 81, 7, 35],",
+ "['ZnOBr ', 'hexagonal', 'FD-QSHI', -9.8943, -16.2932, -12.3191, 1.933, -2.8068, -3.3579, -5.9772, -9.019, -7.6871, -0.8596, 3.0142, 5.1846, 1.1068, 0.4608, 0.7514, 1.6435, 0.4333, 0.8834, 0.2997, 1.075, 0.2281, 30, 8, 35],",
+ "['BAsI ', 'hexagonal', 'FD-QSHI', -8.1249, -8.9924, -10.6835, 0.0319, -1.5202, -2.9703, -3.6057, -5.1007, -6.7057, 2.4537, 4.0412, 3.8147, 0.8025, 0.8558, 0.9024, 0.8348, 1.0507, 1.0749, 1.3619, 0.2524, 0.4119, 5, 33, 53],",
+ "['BSbI ', 'hexagonal', 'FD-QSHI', -8.1249, -8.0367, -10.6835, 0.0319, -1.3698, -2.9703, -3.6057, -4.6012, -6.7057, 2.4537, 4.276, 3.8147, 0.8025, 1.0035, 0.9024, 0.8348, 1.24, 1.0749, 1.3619, 0.4483, 0.4119, 5, 51, 53],",
+ "['CdOI ', 'hexagonal', 'FD-QSHI', -9.2604, -16.2932, -10.6835, 1.4516, -2.8068, -2.9703, -5.657, -9.019, -6.7057, -1.1292, 3.0142, 3.8147, 1.2355, 0.4608, 0.9024, 1.804, 0.4333, 1.0749, 0.5192, 1.075, 0.4119, 48, 8, 53],",
+ "['CdSI ', 'hexagonal', 'FD-QSHI', -9.2604, -11.6948, -10.6835, 1.4516, -2.5741, -2.9703, -5.657, -6.981, -6.7057, -1.1292, 4.6386, 3.8147, 1.2355, 0.7473, 0.9024, 1.804, 0.8493, 1.0749, 0.5192, 1.3934, 0.4119, 48, 16, 53],",
+ "['CdSeI ', 'hexagonal', 'FD-QSHI', -9.2604, -10.652000000000001, -10.6835, 1.4516, -2.4179, -2.9703, -5.657, -6.3811, -6.7057, -1.1292, 4.5507, 3.8147, 1.2355, 0.7997, 0.9024, 1.804, 0.9578, 1.0749, 0.5192, 0.2397, 0.4119, 48, 34, 53],",
+ "['GaAsI ', 'hexagonal', 'FD-QSHI', -5.7265, -8.9924, -10.6835, 0.0668, -1.5202, -2.9703, -2.6553, -5.1007, -6.7057, -2.5397, 4.0412, 3.8147, 1.0027, 0.8558, 0.9024, 1.344, 1.0507, 1.0749, 0.2823, 0.2524, 0.4119, 31, 33, 53],",
+ "['GaPI ', 'hexagonal', 'FD-QSHI', -5.7265, -9.6747, -10.6835, 0.0668, -1.5811, -2.9703, -2.6553, -5.4891, -6.7057, -2.5397, 4.1935, 3.8147, 1.0027, 0.8336, 0.9024, 1.344, 0.9712, 1.0749, 0.2823, 1.4172, 0.4119, 31, 15, 53],",
+ "['HgSI ', 'hexagonal', 'FD-QSHI', -10.719000000000001, -11.6948, -10.6835, 1.2734, -2.5741, -2.9703, -6.808, -6.981, -6.7057, -1.369, 4.6386, 3.8147, 1.1675, 0.7473, 0.9024, 1.8734, 0.8493, 1.0749, 0.6158, 1.3934, 0.4119, 80, 16, 53],",
+ "['HgSeI ', 'hexagonal', 'FD-QSHI', -10.719000000000001, -10.652000000000001, -10.6835, 1.2734, -2.4179, -2.9703, -6.808, -6.3811, -6.7057, -1.369, 4.5507, 3.8147, 1.1675, 0.7997, 0.9024, 1.8734, 0.9578, 1.0749, 0.6158, 0.2397, 0.4119, 80, 34, 53],",
+ "['InAsI ', 'hexagonal', 'FD-QSHI', -5.5634, -8.9924, -10.6835, -0.1615, -1.5202, -2.9703, -2.7148, -5.1007, -6.7057, -2.4096, 4.0412, 3.8147, 1.1407, 0.8558, 0.9024, 1.5133, 1.0507, 1.0749, 0.4929, 0.2524, 0.4119, 49, 33, 53],",
+ "['SiGeI ', 'hexagonal', 'FD-QSHI', -7.6739999999999995, -7.5349, -10.6835, -0.7975, -0.6579999999999999, -2.9703, -4.0707, -4.0179, -6.7057, 3.7258, -3.8308, 3.8147, 0.9466, 0.922, 0.9024, 1.1405, 1.1721, 1.0749, 1.1619, 0.2666, 0.4119, 14, 32, 53],",
+ "['SiSnI ', 'hexagonal', 'FD-QSHI', -7.6739999999999995, -7.1531, -10.6835, -0.7975, -0.6953, -2.9703, -4.0707, -3.9778, -6.7057, 3.7258, -3.5282, 3.8147, 0.9466, 1.0659999999999998, 0.9024, 1.1405, 1.3554, 1.0749, 1.1619, 0.4694, 0.4119, 14, 50, 53],",
+ "['TlPI ', 'hexagonal', 'FD-QSHI', -5.8428, -9.6747, -10.6835, -0.3652, -1.5811, -2.9703, -2.9548, -5.4891, -6.7057, -1.9101, 4.1935, 3.8147, 1.0974, 0.8336, 0.9024, 1.5446, 0.9712, 1.0749, 0.5904, 1.4172, 0.4119, 81, 15, 53],",
+ "['ZnSI ', 'hexagonal', 'FD-QSHI', -9.8943, -11.6948, -10.6835, 1.933, -2.5741, -2.9703, -5.9772, -6.981, -6.7057, -0.8596, 4.6386, 3.8147, 1.1068, 0.7473, 0.9024, 1.6435, 0.8493, 1.0749, 0.2997, 1.3934, 0.4119, 30, 16, 53],",
+ "['ZnSeI ', 'hexagonal', 'FD-QSHI', -9.8943, -10.652000000000001, -10.6835, 1.933, -2.4179, -2.9703, -5.9772, -6.3811, -6.7057, -0.8596, 4.5507, 3.8147, 1.1068, 0.7997, 0.9024, 1.6435, 0.9578, 1.0749, 0.2997, 0.2397, 0.4119, 30, 34, 53],",
+ "['CSnI ', 'hexagonal', 'FD-QSHI', -10.7378, -7.1531, -10.6835, -0.7084, -0.6953, -2.9703, -5.2827, -3.9778, -6.7057, 3.7441, -3.5282, 3.8147, 0.6418, 1.0659999999999998, 0.9024, 0.6367, 1.3554, 1.0749, 1.1355, 0.4694, 0.4119, 6, 50, 53],",
+ "['AlBiF ', 'hexagonal', 'FI-QSHI', -5.7109, -6.7766, -19.2311, 0.0405, -0.6841, -4.0664, -2.7067, -3.6061, -11.0912, 3.1168, 2.1526, 1.7177, 1.1043, 0.9899, 0.4044, 1.3965, 1.3017, 0.374, 1.7101, 0.5469, 1.0655, 13, 83, 9],",
+ "['BBiF ', 'hexagonal', 'FI-QSHI', -8.1249, -6.7766, -19.2311, 0.0319, -0.6841, -4.0664, -3.6057, -3.6061, -11.0912, 2.4537, 2.1526, 1.7177, 0.8025, 0.9899, 0.4044, 0.8348, 1.3017, 0.374, 1.3619, 0.5469, 1.0655, 5, 83, 9],",
+ "['CdPoF ', 'hexagonal', 'FI-QSHI', -9.2604, -7.8364, -19.2311, 1.4516, -1.2653, -4.0664, -5.657, -4.4381, -11.0912, -1.1292, 2.5755, 1.7177, 1.2355, 0.9462, 0.4044, 1.804, 1.2195, 0.374, 0.5192, 0.5281, 1.0655, 48, 84, 9],",
+ "['GaBiF ', 'hexagonal', 'FI-QSHI', -5.7265, -6.7766, -19.2311, 0.0668, -0.6841, -4.0664, -2.6553, -3.6061, -11.0912, -2.5397, 2.1526, 1.7177, 1.0027, 0.9899, 0.4044, 1.344, 1.3017, 0.374, 0.2823, 0.5469, 1.0655, 31, 83, 9],",
+ "['GePbF ', 'hexagonal', 'FI-QSHI', -7.5349, -7.4779, -19.2311, -0.6579999999999999, -0.1649, -4.0664, -4.0179, -4.3124, -11.0912, -3.8308, -2.8218, 1.7177, 0.922, 1.0396, 0.4044, 1.1721, 1.4049, 0.374, 0.2666, 0.5676, 1.0655, 32, 82, 9],",
+ "['GeSnF ', 'hexagonal', 'FI-QSHI', -7.5349, -7.1531, -19.2311, -0.6579999999999999, -0.6953, -4.0664, -4.0179, -3.9778, -11.0912, -3.8308, -3.5282, 1.7177, 0.922, 1.0659999999999998, 0.4044, 1.1721, 1.3554, 0.374, 0.2666, 0.4694, 1.0655, 32, 50, 9],",
+ "['InBiF ', 'hexagonal', 'FI-QSHI', -5.5634, -6.7766, -19.2311, -0.1615, -0.6841, -4.0664, -2.7148, -3.6061, -11.0912, -2.4096, 2.1526, 1.7177, 1.1407, 0.9899, 0.4044, 1.5133, 1.3017, 0.374, 0.4929, 0.5469, 1.0655, 49, 83, 9],",
+ "['PbPbF ', 'hexagonal', 'FI-QSHI', -7.4779, -7.4779, -19.2311, -0.1649, -0.1649, -4.0664, -4.3124, -4.3124, -11.0912, -2.8218, -2.8218, 1.7177, 1.0396, 1.0396, 0.4044, 1.4049, 1.4049, 0.374, 0.5676, 0.5676, 1.0655, 82, 82, 9],",
+ "['SiPbF ', 'hexagonal', 'FI-QSHI', -7.6739999999999995, -7.4779, -19.2311, -0.7975, -0.1649, -4.0664, -4.0707, -4.3124, -11.0912, 3.7258, -2.8218, 1.7177, 0.9466, 1.0396, 0.4044, 1.1405, 1.4049, 0.374, 1.1619, 0.5676, 1.0655, 14, 82, 9],",
+ "['SnPbF ', 'hexagonal', 'FI-QSHI', -7.1531, -7.4779, -19.2311, -0.6953, -0.1649, -4.0664, -3.9778, -4.3124, -11.0912, -3.5282, -2.8218, 1.7177, 1.0659999999999998, 1.0396, 0.4044, 1.3554, 1.4049, 0.374, 0.4694, 0.5676, 1.0655, 50, 82, 9],",
+ "['SnSnF ', 'hexagonal', 'FI-QSHI', -7.1531, -7.1531, -19.2311, -0.6953, -0.6953, -4.0664, -3.9778, -3.9778, -11.0912, -3.5282, -3.5282, 1.7177, 1.0659999999999998, 1.0659999999999998, 0.4044, 1.3554, 1.3554, 0.374, 0.4694, 0.4694, 1.0655, 50, 50, 9],",
+ "['TlBiF ', 'hexagonal', 'FI-QSHI', -5.8428, -6.7766, -19.2311, -0.3652, -0.6841, -4.0664, -2.9548, -3.6061, -11.0912, -1.9101, 2.1526, 1.7177, 1.0974, 0.9899, 0.4044, 1.5446, 1.3017, 0.374, 0.5904, 0.5469, 1.0655, 81, 83, 9],",
+ "['ZnPoF ', 'hexagonal', 'FI-QSHI', -9.8943, -7.8364, -19.2311, 1.933, -1.2653, -4.0664, -5.9772, -4.4381, -11.0912, -0.8596, 2.5755, 1.7177, 1.1068, 0.9462, 0.4044, 1.6435, 1.2195, 0.374, 0.2997, 0.5281, 1.0655, 30, 84, 9],",
+ "['CPbF ', 'hexagonal', 'FI-QSHI', -10.7378, -7.4779, -19.2311, -0.7084, -0.1649, -4.0664, -5.2827, -4.3124, -11.0912, 3.7441, -2.8218, 1.7177, 0.6418, 1.0396, 0.4044, 0.6367, 1.4049, 0.374, 1.1355, 0.5676, 1.0655, 6, 82, 9],",
+ "['AlBiCl ', 'hexagonal', 'FI-QSHI', -5.7109, -6.7766, -13.783, 0.0405, -0.6841, -3.6491, -2.7067, -3.6061, -8.554, 3.1168, 2.1526, 4.9235, 1.1043, 0.9899, 0.6785, 1.3965, 1.3017, 0.7567, 1.7101, 0.5469, 1.3489, 13, 83, 17],",
+ "['GaBiCl ', 'hexagonal', 'FI-QSHI', -5.7265, -6.7766, -13.783, 0.0668, -0.6841, -3.6491, -2.6553, -3.6061, -8.554, -2.5397, 2.1526, 4.9235, 1.0027, 0.9899, 0.6785, 1.344, 1.3017, 0.7567, 0.2823, 0.5469, 1.3489, 31, 83, 17],",
+ "['GePbCl ', 'hexagonal', 'FI-QSHI', -7.5349, -7.4779, -13.783, -0.6579999999999999, -0.1649, -3.6491, -4.0179, -4.3124, -8.554, -3.8308, -2.8218, 4.9235, 0.922, 1.0396, 0.6785, 1.1721, 1.4049, 0.7567, 0.2666, 0.5676, 1.3489, 32, 82, 17],",
+ "['GeSnCl ', 'hexagonal', 'FI-QSHI', -7.5349, -7.1531, -13.783, -0.6579999999999999, -0.6953, -3.6491, -4.0179, -3.9778, -8.554, -3.8308, -3.5282, 4.9235, 0.922, 1.0659999999999998, 0.6785, 1.1721, 1.3554, 0.7567, 0.2666, 0.4694, 1.3489, 32, 50, 17],",
+ "['HgPoCl ', 'hexagonal', 'FI-QSHI', -10.719000000000001, -7.8364, -13.783, 1.2734, -1.2653, -3.6491, -6.808, -4.4381, -8.554, -1.369, 2.5755, 4.9235, 1.1675, 0.9462, 0.6785, 1.8734, 1.2195, 0.7567, 0.6158, 0.5281, 1.3489, 80, 84, 17],",
+ "['InBiCl ', 'hexagonal', 'FI-QSHI', -5.5634, -6.7766, -13.783, -0.1615, -0.6841, -3.6491, -2.7148, -3.6061, -8.554, -2.4096, 2.1526, 4.9235, 1.1407, 0.9899, 0.6785, 1.5133, 1.3017, 0.7567, 0.4929, 0.5469, 1.3489, 49, 83, 17],",
+ "['SiPbCl ', 'hexagonal', 'FI-QSHI', -7.6739999999999995, -7.4779, -13.783, -0.7975, -0.1649, -3.6491, -4.0707, -4.3124, -8.554, 3.7258, -2.8218, 4.9235, 0.9466, 1.0396, 0.6785, 1.1405, 1.4049, 0.7567, 1.1619, 0.5676, 1.3489, 14, 82, 17],",
+ "['SnPbCl ', 'hexagonal', 'FI-QSHI', -7.1531, -7.4779, -13.783, -0.6953, -0.1649, -3.6491, -3.9778, -4.3124, -8.554, -3.5282, -2.8218, 4.9235, 1.0659999999999998, 1.0396, 0.6785, 1.3554, 1.4049, 0.7567, 0.4694, 0.5676, 1.3489, 50, 82, 17],",
+ "['SnSnCl ', 'hexagonal', 'FI-QSHI', -7.1531, -7.1531, -13.783, -0.6953, -0.6953, -3.6491, -3.9778, -3.9778, -8.554, -3.5282, -3.5282, 4.9235, 1.0659999999999998, 1.0659999999999998, 0.6785, 1.3554, 1.3554, 0.7567, 0.4694, 0.4694, 1.3489, 50, 50, 17],",
+ "['TlBiCl ', 'hexagonal', 'FI-QSHI', -5.8428, -6.7766, -13.783, -0.3652, -0.6841, -3.6491, -2.9548, -3.6061, -8.554, -1.9101, 2.1526, 4.9235, 1.0974, 0.9899, 0.6785, 1.5446, 1.3017, 0.7567, 0.5904, 0.5469, 1.3489, 81, 83, 17],",
+ "['ZnPoCl ', 'hexagonal', 'FI-QSHI', -9.8943, -7.8364, -13.783, 1.933, -1.2653, -3.6491, -5.9772, -4.4381, -8.554, -0.8596, 2.5755, 4.9235, 1.1068, 0.9462, 0.6785, 1.6435, 1.2195, 0.7567, 0.2997, 0.5281, 1.3489, 30, 84, 17],",
+ "['CPbCl ', 'hexagonal', 'FI-QSHI', -10.7378, -7.4779, -13.783, -0.7084, -0.1649, -3.6491, -5.2827, -4.3124, -8.554, 3.7441, -2.8218, 4.9235, 0.6418, 1.0396, 0.6785, 0.6367, 1.4049, 0.7567, 1.1355, 0.5676, 1.3489, 6, 82, 17],",
+ "['AlBiBr ', 'hexagonal', 'FI-QSHI', -5.7109, -6.7766, -12.3191, 0.0405, -0.6841, -3.3579, -2.7067, -3.6061, -7.6871, 3.1168, 2.1526, 5.1846, 1.1043, 0.9899, 0.7514, 1.3965, 1.3017, 0.8834, 1.7101, 0.5469, 0.2281, 13, 83, 35],",
+ "['BBiBr ', 'hexagonal', 'FI-QSHI', -8.1249, -6.7766, -12.3191, 0.0319, -0.6841, -3.3579, -3.6057, -3.6061, -7.6871, 2.4537, 2.1526, 5.1846, 0.8025, 0.9899, 0.7514, 0.8348, 1.3017, 0.8834, 1.3619, 0.5469, 0.2281, 5, 83, 35],",
+ "['CdPoBr ', 'hexagonal', 'FI-QSHI', -9.2604, -7.8364, -12.3191, 1.4516, -1.2653, -3.3579, -5.657, -4.4381, -7.6871, -1.1292, 2.5755, 5.1846, 1.2355, 0.9462, 0.7514, 1.804, 1.2195, 0.8834, 0.5192, 0.5281, 0.2281, 48, 84, 35],",
+ "['GaBiBr ', 'hexagonal', 'FI-QSHI', -5.7265, -6.7766, -12.3191, 0.0668, -0.6841, -3.3579, -2.6553, -3.6061, -7.6871, -2.5397, 2.1526, 5.1846, 1.0027, 0.9899, 0.7514, 1.344, 1.3017, 0.8834, 0.2823, 0.5469, 0.2281, 31, 83, 35],",
+ "['GeGeBr ', 'hexagonal', 'FI-QSHI', -7.5349, -7.5349, -12.3191, -0.6579999999999999, -0.6579999999999999, -3.3579, -4.0179, -4.0179, -7.6871, -3.8308, -3.8308, 5.1846, 0.922, 0.922, 0.7514, 1.1721, 1.1721, 0.8834, 0.2666, 0.2666, 0.2281, 32, 32, 35],",
+ "['GePbBr ', 'hexagonal', 'FI-QSHI', -7.5349, -7.4779, -12.3191, -0.6579999999999999, -0.1649, -3.3579, -4.0179, -4.3124, -7.6871, -3.8308, -2.8218, 5.1846, 0.922, 1.0396, 0.7514, 1.1721, 1.4049, 0.8834, 0.2666, 0.5676, 0.2281, 32, 82, 35],",
+ "['GeSnBr ', 'hexagonal', 'FI-QSHI', -7.5349, -7.1531, -12.3191, -0.6579999999999999, -0.6953, -3.3579, -4.0179, -3.9778, -7.6871, -3.8308, -3.5282, 5.1846, 0.922, 1.0659999999999998, 0.7514, 1.1721, 1.3554, 0.8834, 0.2666, 0.4694, 0.2281, 32, 50, 35],",
+ "['HgPoBr ', 'hexagonal', 'FI-QSHI', -10.719000000000001, -7.8364, -12.3191, 1.2734, -1.2653, -3.3579, -6.808, -4.4381, -7.6871, -1.369, 2.5755, 5.1846, 1.1675, 0.9462, 0.7514, 1.8734, 1.2195, 0.8834, 0.6158, 0.5281, 0.2281, 80, 84, 35],",
+ "['InBiBr ', 'hexagonal', 'FI-QSHI', -5.5634, -6.7766, -12.3191, -0.1615, -0.6841, -3.3579, -2.7148, -3.6061, -7.6871, -2.4096, 2.1526, 5.1846, 1.1407, 0.9899, 0.7514, 1.5133, 1.3017, 0.8834, 0.4929, 0.5469, 0.2281, 49, 83, 35],",
+ "['SiPbBr ', 'hexagonal', 'FI-QSHI', -7.6739999999999995, -7.4779, -12.3191, -0.7975, -0.1649, -3.3579, -4.0707, -4.3124, -7.6871, 3.7258, -2.8218, 5.1846, 0.9466, 1.0396, 0.7514, 1.1405, 1.4049, 0.8834, 1.1619, 0.5676, 0.2281, 14, 82, 35],",
+ "['SnSnBr ', 'hexagonal', 'FI-QSHI', -7.1531, -7.1531, -12.3191, -0.6953, -0.6953, -3.3579, -3.9778, -3.9778, -7.6871, -3.5282, -3.5282, 5.1846, 1.0659999999999998, 1.0659999999999998, 0.7514, 1.3554, 1.3554, 0.8834, 0.4694, 0.4694, 0.2281, 50, 50, 35],",
+ "['TlBiBr ', 'hexagonal', 'FI-QSHI', -5.8428, -6.7766, -12.3191, -0.3652, -0.6841, -3.3579, -2.9548, -3.6061, -7.6871, -1.9101, 2.1526, 5.1846, 1.0974, 0.9899, 0.7514, 1.5446, 1.3017, 0.8834, 0.5904, 0.5469, 0.2281, 81, 83, 35],",
+ "['TlSbBr ', 'hexagonal', 'FI-QSHI', -5.8428, -8.0367, -12.3191, -0.3652, -1.3698, -3.3579, -2.9548, -4.6012, -7.6871, -1.9101, 4.276, 5.1846, 1.0974, 1.0035, 0.7514, 1.5446, 1.24, 0.8834, 0.5904, 0.4483, 0.2281, 81, 51, 35],",
+ "['ZnPoBr ', 'hexagonal', 'FI-QSHI', -9.8943, -7.8364, -12.3191, 1.933, -1.2653, -3.3579, -5.9772, -4.4381, -7.6871, -0.8596, 2.5755, 5.1846, 1.1068, 0.9462, 0.7514, 1.6435, 1.2195, 0.8834, 0.2997, 0.5281, 0.2281, 30, 84, 35],",
+ "['CPbBr ', 'hexagonal', 'FI-QSHI', -10.7378, -7.4779, -12.3191, -0.7084, -0.1649, -3.3579, -5.2827, -4.3124, -7.6871, 3.7441, -2.8218, 5.1846, 0.6418, 1.0396, 0.7514, 0.6367, 1.4049, 0.8834, 1.1355, 0.5676, 0.2281, 6, 82, 35],",
+ "['AlBiI ', 'hexagonal', 'FI-QSHI', -5.7109, -6.7766, -10.6835, 0.0405, -0.6841, -2.9703, -2.7067, -3.6061, -6.7057, 3.1168, 2.1526, 3.8147, 1.1043, 0.9899, 0.9024, 1.3965, 1.3017, 1.0749, 1.7101, 0.5469, 0.4119, 13, 83, 53],",
+ "['BBiI ', 'hexagonal', 'FI-QSHI', -8.1249, -6.7766, -10.6835, 0.0319, -0.6841, -2.9703, -3.6057, -3.6061, -6.7057, 2.4537, 2.1526, 3.8147, 0.8025, 0.9899, 0.9024, 0.8348, 1.3017, 1.0749, 1.3619, 0.5469, 0.4119, 5, 83, 53],",
+ "['CdPoI ', 'hexagonal', 'FI-QSHI', -9.2604, -7.8364, -10.6835, 1.4516, -1.2653, -2.9703, -5.657, -4.4381, -6.7057, -1.1292, 2.5755, 3.8147, 1.2355, 0.9462, 0.9024, 1.804, 1.2195, 1.0749, 0.5192, 0.5281, 0.4119, 48, 84, 53],",
+ "['GaBiI ', 'hexagonal', 'FI-QSHI', -5.7265, -6.7766, -10.6835, 0.0668, -0.6841, -2.9703, -2.6553, -3.6061, -6.7057, -2.5397, 2.1526, 3.8147, 1.0027, 0.9899, 0.9024, 1.344, 1.3017, 1.0749, 0.2823, 0.5469, 0.4119, 31, 83, 53],",
+ "['GeGeI ', 'hexagonal', 'FI-QSHI', -7.5349, -7.5349, -10.6835, -0.6579999999999999, -0.6579999999999999, -2.9703, -4.0179, -4.0179, -6.7057, -3.8308, -3.8308, 3.8147, 0.922, 0.922, 0.9024, 1.1721, 1.1721, 1.0749, 0.2666, 0.2666, 0.4119, 32, 32, 53],",
+ "['GePbI ', 'hexagonal', 'FI-QSHI', -7.5349, -7.4779, -10.6835, -0.6579999999999999, -0.1649, -2.9703, -4.0179, -4.3124, -6.7057, -3.8308, -2.8218, 3.8147, 0.922, 1.0396, 0.9024, 1.1721, 1.4049, 1.0749, 0.2666, 0.5676, 0.4119, 32, 82, 53],",
+ "['GeSnI ', 'hexagonal', 'FI-QSHI', -7.5349, -7.1531, -10.6835, -0.6579999999999999, -0.6953, -2.9703, -4.0179, -3.9778, -6.7057, -3.8308, -3.5282, 3.8147, 0.922, 1.0659999999999998, 0.9024, 1.1721, 1.3554, 1.0749, 0.2666, 0.4694, 0.4119, 32, 50, 53],",
+ "['HgPoI ', 'hexagonal', 'FI-QSHI', -10.719000000000001, -7.8364, -10.6835, 1.2734, -1.2653, -2.9703, -6.808, -4.4381, -6.7057, -1.369, 2.5755, 3.8147, 1.1675, 0.9462, 0.9024, 1.8734, 1.2195, 1.0749, 0.6158, 0.5281, 0.4119, 80, 84, 53],",
+ "['InBiI ', 'hexagonal', 'FI-QSHI', -5.5634, -6.7766, -10.6835, -0.1615, -0.6841, -2.9703, -2.7148, -3.6061, -6.7057, -2.4096, 2.1526, 3.8147, 1.1407, 0.9899, 0.9024, 1.5133, 1.3017, 1.0749, 0.4929, 0.5469, 0.4119, 49, 83, 53],",
+ "['PbPbI ', 'hexagonal', 'FI-QSHI', -7.4779, -7.4779, -10.6835, -0.1649, -0.1649, -2.9703, -4.3124, -4.3124, -6.7057, -2.8218, -2.8218, 3.8147, 1.0396, 1.0396, 0.9024, 1.4049, 1.4049, 1.0749, 0.5676, 0.5676, 0.4119, 82, 82, 53],",
+ "['SiPbI ', 'hexagonal', 'FI-QSHI', -7.6739999999999995, -7.4779, -10.6835, -0.7975, -0.1649, -2.9703, -4.0707, -4.3124, -6.7057, 3.7258, -2.8218, 3.8147, 0.9466, 1.0396, 0.9024, 1.1405, 1.4049, 1.0749, 1.1619, 0.5676, 0.4119, 14, 82, 53],",
+ "['SnSnI ', 'hexagonal', 'FI-QSHI', -7.1531, -7.1531, -10.6835, -0.6953, -0.6953, -2.9703, -3.9778, -3.9778, -6.7057, -3.5282, -3.5282, 3.8147, 1.0659999999999998, 1.0659999999999998, 0.9024, 1.3554, 1.3554, 1.0749, 0.4694, 0.4694, 0.4119, 50, 50, 53],",
+ "['TlBiI ', 'hexagonal', 'FI-QSHI', -5.8428, -6.7766, -10.6835, -0.3652, -0.6841, -2.9703, -2.9548, -3.6061, -6.7057, -1.9101, 2.1526, 3.8147, 1.0974, 0.9899, 0.9024, 1.5446, 1.3017, 1.0749, 0.5904, 0.5469, 0.4119, 81, 83, 53],",
+ "['TlSbI ', 'hexagonal', 'FI-QSHI', -5.8428, -8.0367, -10.6835, -0.3652, -1.3698, -2.9703, -2.9548, -4.6012, -6.7057, -1.9101, 4.276, 3.8147, 1.0974, 1.0035, 0.9024, 1.5446, 1.24, 1.0749, 0.5904, 0.4483, 0.4119, 81, 51, 53],",
+ "['ZnPoI ', 'hexagonal', 'FI-QSHI', -9.8943, -7.8364, -10.6835, 1.933, -1.2653, -2.9703, -5.9772, -4.4381, -6.7057, -0.8596, 2.5755, 3.8147, 1.1068, 0.9462, 0.9024, 1.6435, 1.2195, 1.0749, 0.2997, 0.5281, 0.4119, 30, 84, 53],",
+ "['CPbI ', 'hexagonal', 'FI-QSHI', -10.7378, -7.4779, -10.6835, -0.7084, -0.1649, -2.9703, -5.2827, -4.3124, -6.7057, 3.7441, -2.8218, 3.8147, 0.6418, 1.0396, 0.9024, 0.6367, 1.4049, 1.0749, 1.1355, 0.5676, 0.4119, 6, 82, 53],",
+ "['AlAsF ', 'hexagonal', 'Trivial insulator', -5.7109, -8.9924, -19.2311, 0.0405, -1.5202, -4.0664, -2.7067, -5.1007, -11.0912, 3.1168, 4.0412, 1.7177, 1.1043, 0.8558, 0.4044, 1.3965, 1.0507, 0.374, 1.7101, 0.2524, 1.0655, 13, 33, 9],",
+ "['AlPF ', 'hexagonal', 'Trivial insulator', -5.7109, -9.6747, -19.2311, 0.0405, -1.5811, -4.0664, -2.7067, -5.4891, -11.0912, 3.1168, 4.1935, 1.7177, 1.1043, 0.8336, 0.4044, 1.3965, 0.9712, 0.374, 1.7101, 1.4172, 1.0655, 13, 15, 9],",
+ "['AlSbF ', 'hexagonal', 'Trivial insulator', -5.7109, -8.0367, -19.2311, 0.0405, -1.3698, -4.0664, -2.7067, -4.6012, -11.0912, 3.1168, 4.276, 1.7177, 1.1043, 1.0035, 0.4044, 1.3965, 1.24, 0.374, 1.7101, 0.4483, 1.0655, 13, 51, 9],",
+ "['BAsF ', 'hexagonal', 'Trivial insulator', -8.1249, -8.9924, -19.2311, 0.0319, -1.5202, -4.0664, -3.6057, -5.1007, -11.0912, 2.4537, 4.0412, 1.7177, 0.8025, 0.8558, 0.4044, 0.8348, 1.0507, 0.374, 1.3619, 0.2524, 1.0655, 5, 33, 9],",
+ "['BSbF ', 'hexagonal', 'Trivial insulator', -8.1249, -8.0367, -19.2311, 0.0319, -1.3698, -4.0664, -3.6057, -4.6012, -11.0912, 2.4537, 4.276, 1.7177, 0.8025, 1.0035, 0.4044, 0.8348, 1.24, 0.374, 1.3619, 0.4483, 1.0655, 5, 51, 9],",
+ "['CdOF ', 'hexagonal', 'Trivial insulator', -9.2604, -16.2932, -19.2311, 1.4516, -2.8068, -4.0664, -5.657, -9.019, -11.0912, -1.1292, 3.0142, 1.7177, 1.2355, 0.4608, 0.4044, 1.804, 0.4333, 0.374, 0.5192, 1.075, 1.0655, 48, 8, 9],",
+ "['CdSF ', 'hexagonal', 'Trivial insulator', -9.2604, -11.6948, -19.2311, 1.4516, -2.5741, -4.0664, -5.657, -6.981, -11.0912, -1.1292, 4.6386, 1.7177, 1.2355, 0.7473, 0.4044, 1.804, 0.8493, 0.374, 0.5192, 1.3934, 1.0655, 48, 16, 9],",
+ "['CdSeF ', 'hexagonal', 'Trivial insulator', -9.2604, -10.652000000000001, -19.2311, 1.4516, -2.4179, -4.0664, -5.657, -6.3811, -11.0912, -1.1292, 4.5507, 1.7177, 1.2355, 0.7997, 0.4044, 1.804, 0.9578, 0.374, 0.5192, 0.2397, 1.0655, 48, 34, 9],",
+ "['CdTeF ', 'hexagonal', 'Trivial insulator', -9.2604, -9.3677, -19.2311, 1.4516, -2.1853, -4.0664, -5.657, -5.6565, -11.0912, -1.1292, 3.4793, 1.7177, 1.2355, 0.9497, 0.4044, 1.804, 1.1492, 0.374, 0.5192, 0.4293, 1.0655, 48, 52, 9],",
+ "['GaAsF ', 'hexagonal', 'Trivial insulator', -5.7265, -8.9924, -19.2311, 0.0668, -1.5202, -4.0664, -2.6553, -5.1007, -11.0912, -2.5397, 4.0412, 1.7177, 1.0027, 0.8558, 0.4044, 1.344, 1.0507, 0.374, 0.2823, 0.2524, 1.0655, 31, 33, 9],",
+ "['GaNF ', 'hexagonal', 'Trivial insulator', -5.7265, -13.4588, -19.2311, 0.0668, -1.6717, -4.0664, -2.6553, -7.0838, -11.0912, -2.5397, 4.1488, 1.7177, 1.0027, 0.5361, 0.4044, 1.344, 0.5154, 0.374, 0.2823, 1.214, 1.0655, 31, 7, 9],",
+ "['GaPF ', 'hexagonal', 'Trivial insulator', -5.7265, -9.6747, -19.2311, 0.0668, -1.5811, -4.0664, -2.6553, -5.4891, -11.0912, -2.5397, 4.1935, 1.7177, 1.0027, 0.8336, 0.4044, 1.344, 0.9712, 0.374, 0.2823, 1.4172, 1.0655, 31, 15, 9],",
+ "['HgOF ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -16.2932, -19.2311, 1.2734, -2.8068, -4.0664, -6.808, -9.019, -11.0912, -1.369, 3.0142, 1.7177, 1.1675, 0.4608, 0.4044, 1.8734, 0.4333, 0.374, 0.6158, 1.075, 1.0655, 80, 8, 9],",
+ "['HgSeF ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -10.652000000000001, -19.2311, 1.2734, -2.4179, -4.0664, -6.808, -6.3811, -11.0912, -1.369, 4.5507, 1.7177, 1.1675, 0.7997, 0.4044, 1.8734, 0.9578, 0.374, 0.6158, 0.2397, 1.0655, 80, 34, 9],",
+ "['HgTeF ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -9.3677, -19.2311, 1.2734, -2.1853, -4.0664, -6.808, -5.6565, -11.0912, -1.369, 3.4793, 1.7177, 1.1675, 0.9497, 0.4044, 1.8734, 1.1492, 0.374, 0.6158, 0.4293, 1.0655, 80, 52, 9],",
+ "['InAsF ', 'hexagonal', 'Trivial insulator', -5.5634, -8.9924, -19.2311, -0.1615, -1.5202, -4.0664, -2.7148, -5.1007, -11.0912, -2.4096, 4.0412, 1.7177, 1.1407, 0.8558, 0.4044, 1.5133, 1.0507, 0.374, 0.4929, 0.2524, 1.0655, 49, 33, 9],",
+ "['InNF ', 'hexagonal', 'Trivial insulator', -5.5634, -13.4588, -19.2311, -0.1615, -1.6717, -4.0664, -2.7148, -7.0838, -11.0912, -2.4096, 4.1488, 1.7177, 1.1407, 0.5361, 0.4044, 1.5133, 0.5154, 0.374, 0.4929, 1.214, 1.0655, 49, 7, 9],",
+ "['InPF ', 'hexagonal', 'Trivial insulator', -5.5634, -9.6747, -19.2311, -0.1615, -1.5811, -4.0664, -2.7148, -5.4891, -11.0912, -2.4096, 4.1935, 1.7177, 1.1407, 0.8336, 0.4044, 1.5133, 0.9712, 0.374, 0.4929, 1.4172, 1.0655, 49, 15, 9],",
+ "['SiGeF ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.5349, -19.2311, -0.7975, -0.6579999999999999, -4.0664, -4.0707, -4.0179, -11.0912, 3.7258, -3.8308, 1.7177, 0.9466, 0.922, 0.4044, 1.1405, 1.1721, 0.374, 1.1619, 0.2666, 1.0655, 14, 32, 9],",
+ "['SiSiF ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.6739999999999995, -19.2311, -0.7975, -0.7975, -4.0664, -4.0707, -4.0707, -11.0912, 3.7258, 3.7258, 1.7177, 0.9466, 0.9466, 0.4044, 1.1405, 1.1405, 0.374, 1.1619, 1.1619, 1.0655, 14, 14, 9],",
+ "['SiSnF ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.1531, -19.2311, -0.7975, -0.6953, -4.0664, -4.0707, -3.9778, -11.0912, 3.7258, -3.5282, 1.7177, 0.9466, 1.0659999999999998, 0.4044, 1.1405, 1.3554, 0.374, 1.1619, 0.4694, 1.0655, 14, 50, 9],",
+ "['ZnOF ', 'hexagonal', 'Trivial insulator', -9.8943, -16.2932, -19.2311, 1.933, -2.8068, -4.0664, -5.9772, -9.019, -11.0912, -0.8596, 3.0142, 1.7177, 1.1068, 0.4608, 0.4044, 1.6435, 0.4333, 0.374, 0.2997, 1.075, 1.0655, 30, 8, 9],",
+ "['ZnSF ', 'hexagonal', 'Trivial insulator', -9.8943, -11.6948, -19.2311, 1.933, -2.5741, -4.0664, -5.9772, -6.981, -11.0912, -0.8596, 4.6386, 1.7177, 1.1068, 0.7473, 0.4044, 1.6435, 0.8493, 0.374, 0.2997, 1.3934, 1.0655, 30, 16, 9],",
+ "['ZnSeF ', 'hexagonal', 'Trivial insulator', -9.8943, -10.652000000000001, -19.2311, 1.933, -2.4179, -4.0664, -5.9772, -6.3811, -11.0912, -0.8596, 4.5507, 1.7177, 1.1068, 0.7997, 0.4044, 1.6435, 0.9578, 0.374, 0.2997, 0.2397, 1.0655, 30, 34, 9],",
+ "['ZnTeF ', 'hexagonal', 'Trivial insulator', -9.8943, -9.3677, -19.2311, 1.933, -2.1853, -4.0664, -5.9772, -5.6565, -11.0912, -0.8596, 3.4793, 1.7177, 1.1068, 0.9497, 0.4044, 1.6435, 1.1492, 0.374, 0.2997, 0.4293, 1.0655, 30, 52, 9],",
+ "['CSnF ', 'hexagonal', 'Trivial insulator', -10.7378, -7.1531, -19.2311, -0.7084, -0.6953, -4.0664, -5.2827, -3.9778, -11.0912, 3.7441, -3.5282, 1.7177, 0.6418, 1.0659999999999998, 0.4044, 0.6367, 1.3554, 0.374, 1.1355, 0.4694, 1.0655, 6, 50, 9],",
+ "['AlAsCl ', 'hexagonal', 'Trivial insulator', -5.7109, -8.9924, -13.783, 0.0405, -1.5202, -3.6491, -2.7067, -5.1007, -8.554, 3.1168, 4.0412, 4.9235, 1.1043, 0.8558, 0.6785, 1.3965, 1.0507, 0.7567, 1.7101, 0.2524, 1.3489, 13, 33, 17],",
+ "['AlPCl ', 'hexagonal', 'Trivial insulator', -5.7109, -9.6747, -13.783, 0.0405, -1.5811, -3.6491, -2.7067, -5.4891, -8.554, 3.1168, 4.1935, 4.9235, 1.1043, 0.8336, 0.6785, 1.3965, 0.9712, 0.7567, 1.7101, 1.4172, 1.3489, 13, 15, 17],",
+ "['AlSbCl ', 'hexagonal', 'Trivial insulator', -5.7109, -8.0367, -13.783, 0.0405, -1.3698, -3.6491, -2.7067, -4.6012, -8.554, 3.1168, 4.276, 4.9235, 1.1043, 1.0035, 0.6785, 1.3965, 1.24, 0.7567, 1.7101, 0.4483, 1.3489, 13, 51, 17],",
+ "['BAsCl ', 'hexagonal', 'Trivial insulator', -8.1249, -8.9924, -13.783, 0.0319, -1.5202, -3.6491, -3.6057, -5.1007, -8.554, 2.4537, 4.0412, 4.9235, 0.8025, 0.8558, 0.6785, 0.8348, 1.0507, 0.7567, 1.3619, 0.2524, 1.3489, 5, 33, 17],",
+ "['BSbCl ', 'hexagonal', 'Trivial insulator', -8.1249, -8.0367, -13.783, 0.0319, -1.3698, -3.6491, -3.6057, -4.6012, -8.554, 2.4537, 4.276, 4.9235, 0.8025, 1.0035, 0.6785, 0.8348, 1.24, 0.7567, 1.3619, 0.4483, 1.3489, 5, 51, 17],",
+ "['CdOCl ', 'hexagonal', 'Trivial insulator', -9.2604, -16.2932, -13.783, 1.4516, -2.8068, -3.6491, -5.657, -9.019, -8.554, -1.1292, 3.0142, 4.9235, 1.2355, 0.4608, 0.6785, 1.804, 0.4333, 0.7567, 0.5192, 1.075, 1.3489, 48, 8, 17],",
+ "['CdSCl ', 'hexagonal', 'Trivial insulator', -9.2604, -11.6948, -13.783, 1.4516, -2.5741, -3.6491, -5.657, -6.981, -8.554, -1.1292, 4.6386, 4.9235, 1.2355, 0.7473, 0.6785, 1.804, 0.8493, 0.7567, 0.5192, 1.3934, 1.3489, 48, 16, 17],",
+ "['CdSeCl ', 'hexagonal', 'Trivial insulator', -9.2604, -10.652000000000001, -13.783, 1.4516, -2.4179, -3.6491, -5.657, -6.3811, -8.554, -1.1292, 4.5507, 4.9235, 1.2355, 0.7997, 0.6785, 1.804, 0.9578, 0.7567, 0.5192, 0.2397, 1.3489, 48, 34, 17],",
+ "['CdTeCl ', 'hexagonal', 'Trivial insulator', -9.2604, -9.3677, -13.783, 1.4516, -2.1853, -3.6491, -5.657, -5.6565, -8.554, -1.1292, 3.4793, 4.9235, 1.2355, 0.9497, 0.6785, 1.804, 1.1492, 0.7567, 0.5192, 0.4293, 1.3489, 48, 52, 17],",
+ "['GaAsCl ', 'hexagonal', 'Trivial insulator', -5.7265, -8.9924, -13.783, 0.0668, -1.5202, -3.6491, -2.6553, -5.1007, -8.554, -2.5397, 4.0412, 4.9235, 1.0027, 0.8558, 0.6785, 1.344, 1.0507, 0.7567, 0.2823, 0.2524, 1.3489, 31, 33, 17],",
+ "['GaNCl ', 'hexagonal', 'Trivial insulator', -5.7265, -13.4588, -13.783, 0.0668, -1.6717, -3.6491, -2.6553, -7.0838, -8.554, -2.5397, 4.1488, 4.9235, 1.0027, 0.5361, 0.6785, 1.344, 0.5154, 0.7567, 0.2823, 1.214, 1.3489, 31, 7, 17],",
+ "['GaPCl ', 'hexagonal', 'Trivial insulator', -5.7265, -9.6747, -13.783, 0.0668, -1.5811, -3.6491, -2.6553, -5.4891, -8.554, -2.5397, 4.1935, 4.9235, 1.0027, 0.8336, 0.6785, 1.344, 0.9712, 0.7567, 0.2823, 1.4172, 1.3489, 31, 15, 17],",
+ "['HgOCl ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -16.2932, -13.783, 1.2734, -2.8068, -3.6491, -6.808, -9.019, -8.554, -1.369, 3.0142, 4.9235, 1.1675, 0.4608, 0.6785, 1.8734, 0.4333, 0.7567, 0.6158, 1.075, 1.3489, 80, 8, 17],",
+ "['HgSCl ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -11.6948, -13.783, 1.2734, -2.5741, -3.6491, -6.808, -6.981, -8.554, -1.369, 4.6386, 4.9235, 1.1675, 0.7473, 0.6785, 1.8734, 0.8493, 0.7567, 0.6158, 1.3934, 1.3489, 80, 16, 17],",
+ "['HgSeCl ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -10.652000000000001, -13.783, 1.2734, -2.4179, -3.6491, -6.808, -6.3811, -8.554, -1.369, 4.5507, 4.9235, 1.1675, 0.7997, 0.6785, 1.8734, 0.9578, 0.7567, 0.6158, 0.2397, 1.3489, 80, 34, 17],",
+ "['HgTeCl ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -9.3677, -13.783, 1.2734, -2.1853, -3.6491, -6.808, -5.6565, -8.554, -1.369, 3.4793, 4.9235, 1.1675, 0.9497, 0.6785, 1.8734, 1.1492, 0.7567, 0.6158, 0.4293, 1.3489, 80, 52, 17],",
+ "['InAsCl ', 'hexagonal', 'Trivial insulator', -5.5634, -8.9924, -13.783, -0.1615, -1.5202, -3.6491, -2.7148, -5.1007, -8.554, -2.4096, 4.0412, 4.9235, 1.1407, 0.8558, 0.6785, 1.5133, 1.0507, 0.7567, 0.4929, 0.2524, 1.3489, 49, 33, 17],",
+ "['InNCl ', 'hexagonal', 'Trivial insulator', -5.5634, -13.4588, -13.783, -0.1615, -1.6717, -3.6491, -2.7148, -7.0838, -8.554, -2.4096, 4.1488, 4.9235, 1.1407, 0.5361, 0.6785, 1.5133, 0.5154, 0.7567, 0.4929, 1.214, 1.3489, 49, 7, 17],",
+ "['InPCl ', 'hexagonal', 'Trivial insulator', -5.5634, -9.6747, -13.783, -0.1615, -1.5811, -3.6491, -2.7148, -5.4891, -8.554, -2.4096, 4.1935, 4.9235, 1.1407, 0.8336, 0.6785, 1.5133, 0.9712, 0.7567, 0.4929, 1.4172, 1.3489, 49, 15, 17],",
+ "['SiGeCl ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.5349, -13.783, -0.7975, -0.6579999999999999, -3.6491, -4.0707, -4.0179, -8.554, 3.7258, -3.8308, 4.9235, 0.9466, 0.922, 0.6785, 1.1405, 1.1721, 0.7567, 1.1619, 0.2666, 1.3489, 14, 32, 17],",
+ "['SiSiCl ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.6739999999999995, -13.783, -0.7975, -0.7975, -3.6491, -4.0707, -4.0707, -8.554, 3.7258, 3.7258, 4.9235, 0.9466, 0.9466, 0.6785, 1.1405, 1.1405, 0.7567, 1.1619, 1.1619, 1.3489, 14, 14, 17],",
+ "['SiSnCl ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.1531, -13.783, -0.7975, -0.6953, -3.6491, -4.0707, -3.9778, -8.554, 3.7258, -3.5282, 4.9235, 0.9466, 1.0659999999999998, 0.6785, 1.1405, 1.3554, 0.7567, 1.1619, 0.4694, 1.3489, 14, 50, 17],",
+ "['ZnSCl ', 'hexagonal', 'Trivial insulator', -9.8943, -11.6948, -13.783, 1.933, -2.5741, -3.6491, -5.9772, -6.981, -8.554, -0.8596, 4.6386, 4.9235, 1.1068, 0.7473, 0.6785, 1.6435, 0.8493, 0.7567, 0.2997, 1.3934, 1.3489, 30, 16, 17],",
+ "['ZnSeCl ', 'hexagonal', 'Trivial insulator', -9.8943, -10.652000000000001, -13.783, 1.933, -2.4179, -3.6491, -5.9772, -6.3811, -8.554, -0.8596, 4.5507, 4.9235, 1.1068, 0.7997, 0.6785, 1.6435, 0.9578, 0.7567, 0.2997, 0.2397, 1.3489, 30, 34, 17],",
+ "['ZnTeCl ', 'hexagonal', 'Trivial insulator', -9.8943, -9.3677, -13.783, 1.933, -2.1853, -3.6491, -5.9772, -5.6565, -8.554, -0.8596, 3.4793, 4.9235, 1.1068, 0.9497, 0.6785, 1.6435, 1.1492, 0.7567, 0.2997, 0.4293, 1.3489, 30, 52, 17],",
+ "['CSnCl ', 'hexagonal', 'Trivial insulator', -10.7378, -7.1531, -13.783, -0.7084, -0.6953, -3.6491, -5.2827, -3.9778, -8.554, 3.7441, -3.5282, 4.9235, 0.6418, 1.0659999999999998, 0.6785, 0.6367, 1.3554, 0.7567, 1.1355, 0.4694, 1.3489, 6, 50, 17],",
+ "['AlAsBr ', 'hexagonal', 'Trivial insulator', -5.7109, -8.9924, -12.3191, 0.0405, -1.5202, -3.3579, -2.7067, -5.1007, -7.6871, 3.1168, 4.0412, 5.1846, 1.1043, 0.8558, 0.7514, 1.3965, 1.0507, 0.8834, 1.7101, 0.2524, 0.2281, 13, 33, 35],",
+ "['AlPBr ', 'hexagonal', 'Trivial insulator', -5.7109, -9.6747, -12.3191, 0.0405, -1.5811, -3.3579, -2.7067, -5.4891, -7.6871, 3.1168, 4.1935, 5.1846, 1.1043, 0.8336, 0.7514, 1.3965, 0.9712, 0.8834, 1.7101, 1.4172, 0.2281, 13, 15, 35],",
+ "['AlSbBr ', 'hexagonal', 'Trivial insulator', -5.7109, -8.0367, -12.3191, 0.0405, -1.3698, -3.3579, -2.7067, -4.6012, -7.6871, 3.1168, 4.276, 5.1846, 1.1043, 1.0035, 0.7514, 1.3965, 1.24, 0.8834, 1.7101, 0.4483, 0.2281, 13, 51, 35],",
+ "['BAsBr ', 'hexagonal', 'Trivial insulator', -8.1249, -8.9924, -12.3191, 0.0319, -1.5202, -3.3579, -3.6057, -5.1007, -7.6871, 2.4537, 4.0412, 5.1846, 0.8025, 0.8558, 0.7514, 0.8348, 1.0507, 0.8834, 1.3619, 0.2524, 0.2281, 5, 33, 35],",
+ "['BSbBr ', 'hexagonal', 'Trivial insulator', -8.1249, -8.0367, -12.3191, 0.0319, -1.3698, -3.3579, -3.6057, -4.6012, -7.6871, 2.4537, 4.276, 5.1846, 0.8025, 1.0035, 0.7514, 0.8348, 1.24, 0.8834, 1.3619, 0.4483, 0.2281, 5, 51, 35],",
+ "['CdSBr ', 'hexagonal', 'Trivial insulator', -9.2604, -11.6948, -12.3191, 1.4516, -2.5741, -3.3579, -5.657, -6.981, -7.6871, -1.1292, 4.6386, 5.1846, 1.2355, 0.7473, 0.7514, 1.804, 0.8493, 0.8834, 0.5192, 1.3934, 0.2281, 48, 16, 35],",
+ "['CdSeBr ', 'hexagonal', 'Trivial insulator', -9.2604, -10.652000000000001, -12.3191, 1.4516, -2.4179, -3.3579, -5.657, -6.3811, -7.6871, -1.1292, 4.5507, 5.1846, 1.2355, 0.7997, 0.7514, 1.804, 0.9578, 0.8834, 0.5192, 0.2397, 0.2281, 48, 34, 35],",
+ "['CdTeBr ', 'hexagonal', 'Trivial insulator', -9.2604, -9.3677, -12.3191, 1.4516, -2.1853, -3.3579, -5.657, -5.6565, -7.6871, -1.1292, 3.4793, 5.1846, 1.2355, 0.9497, 0.7514, 1.804, 1.1492, 0.8834, 0.5192, 0.4293, 0.2281, 48, 52, 35],",
+ "['GaAsBr ', 'hexagonal', 'Trivial insulator', -5.7265, -8.9924, -12.3191, 0.0668, -1.5202, -3.3579, -2.6553, -5.1007, -7.6871, -2.5397, 4.0412, 5.1846, 1.0027, 0.8558, 0.7514, 1.344, 1.0507, 0.8834, 0.2823, 0.2524, 0.2281, 31, 33, 35],",
+ "['GaPBr ', 'hexagonal', 'Trivial insulator', -5.7265, -9.6747, -12.3191, 0.0668, -1.5811, -3.3579, -2.6553, -5.4891, -7.6871, -2.5397, 4.1935, 5.1846, 1.0027, 0.8336, 0.7514, 1.344, 0.9712, 0.8834, 0.2823, 1.4172, 0.2281, 31, 15, 35],",
+ "['HgSBr ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -11.6948, -12.3191, 1.2734, -2.5741, -3.3579, -6.808, -6.981, -7.6871, -1.369, 4.6386, 5.1846, 1.1675, 0.7473, 0.7514, 1.8734, 0.8493, 0.8834, 0.6158, 1.3934, 0.2281, 80, 16, 35],",
+ "['HgSeBr ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -10.652000000000001, -12.3191, 1.2734, -2.4179, -3.3579, -6.808, -6.3811, -7.6871, -1.369, 4.5507, 5.1846, 1.1675, 0.7997, 0.7514, 1.8734, 0.9578, 0.8834, 0.6158, 0.2397, 0.2281, 80, 34, 35],",
+ "['HgTeBr ', 'hexagonal', 'Trivial insulator', -10.719000000000001, -9.3677, -12.3191, 1.2734, -2.1853, -3.3579, -6.808, -5.6565, -7.6871, -1.369, 3.4793, 5.1846, 1.1675, 0.9497, 0.7514, 1.8734, 1.1492, 0.8834, 0.6158, 0.4293, 0.2281, 80, 52, 35],",
+ "['InAsBr ', 'hexagonal', 'Trivial insulator', -5.5634, -8.9924, -12.3191, -0.1615, -1.5202, -3.3579, -2.7148, -5.1007, -7.6871, -2.4096, 4.0412, 5.1846, 1.1407, 0.8558, 0.7514, 1.5133, 1.0507, 0.8834, 0.4929, 0.2524, 0.2281, 49, 33, 35],",
+ "['InPBr ', 'hexagonal', 'Trivial insulator', -5.5634, -9.6747, -12.3191, -0.1615, -1.5811, -3.3579, -2.7148, -5.4891, -7.6871, -2.4096, 4.1935, 5.1846, 1.1407, 0.8336, 0.7514, 1.5133, 0.9712, 0.8834, 0.4929, 1.4172, 0.2281, 49, 15, 35],",
+ "['SiGeBr ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.5349, -12.3191, -0.7975, -0.6579999999999999, -3.3579, -4.0707, -4.0179, -7.6871, 3.7258, -3.8308, 5.1846, 0.9466, 0.922, 0.7514, 1.1405, 1.1721, 0.8834, 1.1619, 0.2666, 0.2281, 14, 32, 35],",
+ "['SiSiBr ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.6739999999999995, -12.3191, -0.7975, -0.7975, -3.3579, -4.0707, -4.0707, -7.6871, 3.7258, 3.7258, 5.1846, 0.9466, 0.9466, 0.7514, 1.1405, 1.1405, 0.8834, 1.1619, 1.1619, 0.2281, 14, 14, 35],",
+ "['SiSnBr ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.1531, -12.3191, -0.7975, -0.6953, -3.3579, -4.0707, -3.9778, -7.6871, 3.7258, -3.5282, 5.1846, 0.9466, 1.0659999999999998, 0.7514, 1.1405, 1.3554, 0.8834, 1.1619, 0.4694, 0.2281, 14, 50, 35],",
+ "['ZnSBr ', 'hexagonal', 'Trivial insulator', -9.8943, -11.6948, -12.3191, 1.933, -2.5741, -3.3579, -5.9772, -6.981, -7.6871, -0.8596, 4.6386, 5.1846, 1.1068, 0.7473, 0.7514, 1.6435, 0.8493, 0.8834, 0.2997, 1.3934, 0.2281, 30, 16, 35],",
+ "['ZnSeBr ', 'hexagonal', 'Trivial insulator', -9.8943, -10.652000000000001, -12.3191, 1.933, -2.4179, -3.3579, -5.9772, -6.3811, -7.6871, -0.8596, 4.5507, 5.1846, 1.1068, 0.7997, 0.7514, 1.6435, 0.9578, 0.8834, 0.2997, 0.2397, 0.2281, 30, 34, 35],",
+ "['ZnTeBr ', 'hexagonal', 'Trivial insulator', -9.8943, -9.3677, -12.3191, 1.933, -2.1853, -3.3579, -5.9772, -5.6565, -7.6871, -0.8596, 3.4793, 5.1846, 1.1068, 0.9497, 0.7514, 1.6435, 1.1492, 0.8834, 0.2997, 0.4293, 0.2281, 30, 52, 35],",
+ "['CSnBr ', 'hexagonal', 'Trivial insulator', -10.7378, -7.1531, -12.3191, -0.7084, -0.6953, -3.3579, -5.2827, -3.9778, -7.6871, 3.7441, -3.5282, 5.1846, 0.6418, 1.0659999999999998, 0.7514, 0.6367, 1.3554, 0.8834, 1.1355, 0.4694, 0.2281, 6, 50, 35],",
+ "['AlAsI ', 'hexagonal', 'Trivial insulator', -5.7109, -8.9924, -10.6835, 0.0405, -1.5202, -2.9703, -2.7067, -5.1007, -6.7057, 3.1168, 4.0412, 3.8147, 1.1043, 0.8558, 0.9024, 1.3965, 1.0507, 1.0749, 1.7101, 0.2524, 0.4119, 13, 33, 53],",
+ "['AlPI ', 'hexagonal', 'Trivial insulator', -5.7109, -9.6747, -10.6835, 0.0405, -1.5811, -2.9703, -2.7067, -5.4891, -6.7057, 3.1168, 4.1935, 3.8147, 1.1043, 0.8336, 0.9024, 1.3965, 0.9712, 1.0749, 1.7101, 1.4172, 0.4119, 13, 15, 53],",
+ "['AlSbI ', 'hexagonal', 'Trivial insulator', -5.7109, -8.0367, -10.6835, 0.0405, -1.3698, -2.9703, -2.7067, -4.6012, -6.7057, 3.1168, 4.276, 3.8147, 1.1043, 1.0035, 0.9024, 1.3965, 1.24, 1.0749, 1.7101, 0.4483, 0.4119, 13, 51, 53],",
+ "['CdTeI ', 'hexagonal', 'Trivial insulator', -9.2604, -9.3677, -10.6835, 1.4516, -2.1853, -2.9703, -5.657, -5.6565, -6.7057, -1.1292, 3.4793, 3.8147, 1.2355, 0.9497, 0.9024, 1.804, 1.1492, 1.0749, 0.5192, 0.4293, 0.4119, 48, 52, 53],",
+ "['SiSiI ', 'hexagonal', 'Trivial insulator', -7.6739999999999995, -7.6739999999999995, -10.6835, -0.7975, -0.7975, -2.9703, -4.0707, -4.0707, -6.7057, 3.7258, 3.7258, 3.8147, 0.9466, 0.9466, 0.9024, 1.1405, 1.1405, 1.0749, 1.1619, 1.1619, 0.4119, 14, 14, 53],",
+ "['ZnTeI ', 'hexagonal', 'Trivial insulator', -9.8943, -9.3677, -10.6835, 1.933, -2.1853, -2.9703, -5.9772, -5.6565, -6.7057, -0.8596, 3.4793, 3.8147, 1.1068, 0.9497, 0.9024, 1.6435, 1.1492, 1.0749, 0.2997, 0.4293, 0.4119, 30, 52, 53],",
+ "['BNCl ', 'hexagonal', 'Metal', -8.1249, -13.4588, -13.783, 0.0319, -1.6717, -3.6491, -3.6057, -7.0838, -8.554, 2.4537, 4.1488, 4.9235, 0.8025, 0.5361, 0.6785, 0.8348, 0.5154, 0.7567, 1.3619, 1.214, 1.3489, 5, 7, 17],",
+ "['CCCl ', 'hexagonal', 'Metal', -10.7378, -10.7378, -13.783, -0.7084, -0.7084, -3.6491, -5.2827, -5.2827, -8.554, 3.7441, 3.7441, 4.9235, 0.6418, 0.6418, 0.6785, 0.6367, 0.6367, 0.7567, 1.1355, 1.1355, 1.3489, 6, 6, 17],",
+ "['BNBr ', 'hexagonal', 'Metal', -8.1249, -13.4588, -12.3191, 0.0319, -1.6717, -3.3579, -3.6057, -7.0838, -7.6871, 2.4537, 4.1488, 5.1846, 0.8025, 0.5361, 0.7514, 0.8348, 0.5154, 0.8834, 1.3619, 1.214, 0.2281, 5, 7, 35],",
+ "['CCBr ', 'hexagonal', 'Metal', -10.7378, -10.7378, -12.3191, -0.7084, -0.7084, -3.3579, -5.2827, -5.2827, -7.6871, 3.7441, 3.7441, 5.1846, 0.6418, 0.6418, 0.7514, 0.6367, 0.6367, 0.8834, 1.1355, 1.1355, 0.2281, 6, 6, 35],",
+ "['AlNI ', 'hexagonal', 'Metal', -5.7109, -13.4588, -10.6835, 0.0405, -1.6717, -2.9703, -2.7067, -7.0838, -6.7057, 3.1168, 4.1488, 3.8147, 1.1043, 0.5361, 0.9024, 1.3965, 0.5154, 1.0749, 1.7101, 1.214, 0.4119, 13, 7, 53],",
+ "['BNI ', 'hexagonal', 'Metal', -8.1249, -13.4588, -10.6835, 0.0319, -1.6717, -2.9703, -3.6057, -7.0838, -6.7057, 2.4537, 4.1488, 3.8147, 0.8025, 0.5361, 0.9024, 0.8348, 0.5154, 1.0749, 1.3619, 1.214, 0.4119, 5, 7, 53],",
+ "['BPI ', 'hexagonal', 'Metal', -8.1249, -9.6747, -10.6835, 0.0319, -1.5811, -2.9703, -3.6057, -5.4891, -6.7057, 2.4537, 4.1935, 3.8147, 0.8025, 0.8336, 0.9024, 0.8348, 0.9712, 1.0749, 1.3619, 1.4172, 0.4119, 5, 15, 53],",
+ "['ZnOI ', 'hexagonal', 'Metal', -9.8943, -16.2932, -10.6835, 1.933, -2.8068, -2.9703, -5.9772, -9.019, -6.7057, -0.8596, 3.0142, 3.8147, 1.1068, 0.4608, 0.9024, 1.6435, 0.4333, 1.0749, 0.2997, 1.075, 0.4119, 30, 8, 53],",
+ "['CCI ', 'hexagonal', 'Metal', -10.7378, -10.7378, -10.6835, -0.7084, -0.7084, -2.9703, -5.2827, -5.2827, -6.7057, 3.7441, 3.7441, 3.8147, 0.6418, 0.6418, 0.9024, 0.6367, 0.6367, 1.0749, 1.1355, 1.1355, 0.4119, 6, 6, 53],",
+ "['CSiI ', 'hexagonal', 'Metal', -10.7378, -7.6739999999999995, -10.6835, -0.7084, -0.7975, -2.9703, -5.2827, -4.0707, -6.7057, 3.7441, 3.7258, 3.8147, 0.6418, 0.9466, 0.9024, 0.6367, 1.1405, 1.0749, 1.1355, 1.1619, 0.4119, 6, 14, 53]]"
],
"hidden": true
},
@@ -663,11 +687,10 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "elapsedTime": 7078
+ "shellId": "0B239CD4F4F440BF89EB0548B795E9D7"
},
"evaluatorReader": true,
- "lineCount": 160,
+ "lineCount": 172,
"tags": "calc_cell"
},
{
@@ -677,6 +700,7 @@
"input": {
"body": [
"### Setting data",
+ "import h5py",
"import pandas as pd",
"df = pd.DataFrame(data[1:], columns=data[0])",
"",
@@ -685,15 +709,15 @@
"selected_feature_list = []",
"for f in beaker.selected_feature_list:",
" if f in atomic_features:",
- " selected_feature_list.extend([f+'(A)', f+'(B)', f+'(C)'])",
+ " selected_feature_list.extend([f+'(A)', f+'(B)', f+'(X)'])",
" else:",
" selected_feature_list.append(f) ",
"",
"# reference units/ dimensions",
- "f_lists_by_units = [['IP(A)', 'IP(B)', 'IP(C)','EA(A)', 'EA(B)', 'EA(C)'],",
- " ['Eh(A)', 'Eh(B)', 'Eh(C)','El(A)', 'El(B)', 'El(C)'],",
- " ['rs(A)', 'rs(B)', 'rs(C)', 'rp(A)', 'rp(B)', 'rp(C)', 'rd(A)', 'rd(B)', 'rd(C)'],",
- " ['Z(A)', 'Z(B)', 'Z(C)']]",
+ "f_lists_by_units = [['IP(A)', 'IP(B)', 'IP(X)','EA(A)', 'EA(B)', 'EA(X)'],",
+ " ['Eh(A)', 'Eh(B)', 'Eh(X)','El(A)', 'El(B)', 'El(X)'],",
+ " ['rs(A)', 'rs(B)', 'rs(X)', 'rp(A)', 'rp(B)', 'rp(X)', 'rd(A)', 'rd(B)', 'rd(X)'],",
+ " ['Z(A)', 'Z(B)', 'Z(X)']]",
"f_lists_by_units_flat = [b for a in f_lists_by_units for b in a]",
"",
"# set unit_classes",
@@ -703,7 +727,8 @@
"# input descriptors and target",
"D = df[selected_feature_list].values",
"P = df['target'].tolist()",
- "P = [0 if t=='Trivial' else 1 if t=='FIQSHI' else 2 for t in P ]"
+ "P = [0 if t=='FD-QSHI' else 1 if t=='FI-QSHI' else 2 if t=='Trivial insulator' else 3 if t=='Metal' else -1 for t in P ]",
+ ""
],
"hidden": true
},
@@ -711,62 +736,13 @@
"state": {},
"selectedType": "Hidden",
"pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "height": 91,
- "elapsedTime": 3063
+ "shellId": "0B239CD4F4F440BF89EB0548B795E9D7",
+ "height": 91
},
"evaluatorReader": true,
- "lineCount": 28,
+ "lineCount": 30,
"tags": "calc_cell"
},
- {
- "id": "codeBgdsMv",
- "type": "code",
- "evaluator": "IPython",
- "input": {
- "body": [
- "import math",
- "",
- "def calculation_time_warning(feature_space_size, l0_steps, rung):",
- " # This estimates correctly only for this tutorial, e.g. 24 cpus, 2D descritpor, classification",
- " ",
- " # SIS time",
- " if feature_space_size is not None:",
- " c0, c1 = 2.94137368e-08, 2.59778616e-01",
- " time_sis = c0 * feature_space_size + c1",
- " else:",
- " time_sis = 0.",
- " ",
- " # l0 time",
- " l0_steps_3700 = 27380000",
- " if rung == 2:",
- " minutes_3700 = 27.",
- " else:",
- " minutes_3700 = 20.",
- " steps_per_minute = l0_steps_3700 / minutes_3700 # on 24 cores",
- " time_l0 = l0_steps / steps_per_minute",
- " ",
- " # total time",
- " calc_time = math.ceil( time_l0 + time_sis + 1. )",
- " # warning message",
- " if calc_time < 5.:",
- " print \"INFO: Estimated calculation time: below 5 min\" ",
- " else:",
- " print \"WARNING: Estimated calculation time: %s min\" % int(calc_time)"
- ],
- "hidden": true
- },
- "output": {
- "state": {},
- "pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "elapsedTime": 599,
- "selectedType": "Hidden"
- },
- "evaluatorReader": true,
- "lineCount": 28,
- "initialization": true
- },
{
"id": "codeiQ8ElK",
"type": "code",
@@ -793,13 +769,13 @@
"}",
"# 2) for ssh connection",
"Remote_run = {",
- " 'mpi_command':'mpirun -np 24',",
+ " 'mpi_command':'mpirun -np 4',",
" 'remote_path' : '/home/tutorial/',",
" 'SIS_code_path' : '/home/tutorial/src/',",
" 'hostname' : IP,",
" 'port' : PORT,",
" 'username' : 'tutorial',",
- " 'key_file' : \"/home/keys/Kucn93hf1F0F38aypq5fD63n7XhDyOP0\"",
+ " 'key_file' : \"/home/keys/Zn98Li73k39h5Bd0a12eq344ba3maye3\"",
"}",
"# 3) SIS parameters",
"SIS_parameters = {",
@@ -808,16 +784,12 @@
" 'desc_dim' : 2,",
" 'subs_sis' : int(beaker.n_sis),",
" 'ptype':'quali'}",
- "# all together",
- "sis_control = {'local_paths':Local_paths, 'remote_run':Remote_run, 'parameters':SIS_parameters}",
+ "# all together, width: 0.6 is needed to get the result from the paper in first place",
+ "sis_control = {'local_paths':Local_paths, 'remote_run':Remote_run, 'parameters':SIS_parameters, 'advanced_parameters':{'width':0.6}}",
"",
"t1 = time()",
"#init",
- "sis = SIS(P, D, selected_feature_list, feature_unit_classes=feature_unit_classes, target_unit='eV', control=sis_control, rm_existing_files=True)",
- "# calculation time warning with function defined in the notebook",
- "calculation_time_warning(sis.predicted_feature_space_size, sis.l0_steps, int(beaker.n_comb))",
- "",
- ""
+ "sis = SIS(P, D, selected_feature_list, feature_unit_classes=feature_unit_classes, target_unit='eV', control=sis_control, rm_existing_files=True)"
],
"hidden": true
},
@@ -825,25 +797,11 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "height": 84,
- "elapsedTime": 6871,
- "result": {
- "type": "Results",
- "outputdata": [
- {
- "type": "err",
- "value": "INFO: The calculations are running on 24 CPUs.\n"
- },
- {
- "type": "out",
- "value": "INFO: Estimated calculation time: below 5 min\n"
- }
- ]
- }
+ "shellId": "0B239CD4F4F440BF89EB0548B795E9D7",
+ "height": 120
},
"evaluatorReader": true,
- "lineCount": 48,
+ "lineCount": 41,
"tags": "calc_cell"
},
{
@@ -853,21 +811,19 @@
"input": {
"body": [
"#start calc",
- "sis.start()",
- "#print \"Time\",time()-t1"
+ "sis.start()"
],
"hidden": true
},
"output": {
"selectedType": "Hidden",
"pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "elapsedTime": 22030,
+ "shellId": "0B239CD4F4F440BF89EB0548B795E9D7",
"state": {},
"height": 88
},
"evaluatorReader": true,
- "lineCount": 3,
+ "lineCount": 2,
"tags": "calc_cell"
},
{
@@ -876,8 +832,7 @@
"evaluator": "IPython",
"input": {
"body": [
- "results = sis.get_results()",
- "Des, D_selected, overlap = results[-1]",
+ "Des, D_selected, overlap = sis.get_results(ith_descriptor=1)",
"print \"INFO: Identified descriptor: %s, %s\" %(Des[0], Des[1])",
"print \"INFO: Number of samples in the overlap region: %s\" %overlap"
],
@@ -887,29 +842,11 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "height": 130,
- "elapsedTime": 9223,
- "result": {
- "type": "Results",
- "outputdata": [
- {
- "type": "err",
- "value": "INFO: SISSO CALCULATION FINISHED\n"
- },
- {
- "type": "err",
- "value": "INFO: Estimated order of magnitude of feature space size: 10^5 - 10^6\n"
- },
- {
- "type": "out",
- "value": "INFO: Identified descriptor: (IP(B)/EA(B))*(Z(B)+Z(A)), (IP(B)-EA(C))*(Z(C)/rs(A))\nINFO: Number of samples in the overlap region: 0\n"
- }
- ]
- }
+ "shellId": "0B239CD4F4F440BF89EB0548B795E9D7",
+ "height": 167
},
"evaluatorReader": true,
- "lineCount": 4,
+ "lineCount": 3,
"tags": "calc_cell"
},
{
@@ -952,7 +889,7 @@
"file_html_link, file_html_name = viewer.plot(archive=None, clustering_x_list=x_list, clustering_y_list=y_list,",
" target_list=target_list, chemical_formula_list=chemical_formula_list,",
" crystal_structure_list=crystal_structure_list,",
- " target_class_names=['Trivial insulators','FI-QSHIs','FD-QSHIs'],target_unit='eV',",
+ " target_class_names=['FD-QSHI','FI-QSHI','Trivial insulator', 'Metal'],target_unit='eV',",
" target_name=target_name, legend_title=legend_title,",
" plot_convex_hull=True, is_classification=True,",
" x_axis_label=x_axis_label, y_axis_label=y_axis_label, plot_title=plot_title,",
@@ -964,18 +901,8 @@
"state": {},
"selectedType": "Results",
"pluginName": "IPython",
- "shellId": "847A4A5934714CE88055FABC7746C43F",
- "height": 61,
- "elapsedTime": 32412,
- "result": {
- "type": "Results",
- "outputdata": [
- {
- "type": "err",
- "value": "INFO: Click on the button 'View interactive 2D scatter plot' to see the plot.\n"
- }
- ]
- }
+ "shellId": "0B239CD4F4F440BF89EB0548B795E9D7",
+ "height": 97
},
"evaluatorReader": true,
"lineCount": 39,
@@ -996,8 +923,7 @@
"state": {},
"selectedType": "BeakerDisplay",
"pluginName": "JavaScript",
- "height": 88,
- "elapsedTime": 20
+ "height": 88
},
"evaluatorReader": true,
"lineCount": 2,
@@ -1009,24 +935,14 @@
"IP",
"EA",
"Eh",
- "El",
"rs",
"rp",
- "rd",
"Z"
],
"allowed_operations": [
"+",
- "-",
- "|-|",
"*",
- "/",
- "^-1",
- "^2",
- "^3",
- "sqrt",
- "exp",
- "log"
+ "/"
],
"max_dim": null,
"ncomb": "1",
@@ -1035,7 +951,7 @@
"viewer_result": "6edb65b9776deeb2",
"structures_diff": null,
"units": null,
- "viewer_result_5_strucs": "3da2fd883bc92fd3"
+ "viewer_result_5_strucs": "f684ea1c9e9125a2"
},
"locked": true
}