From bc3018ac4ff62e010e9120fc9745c003b88e7bb4 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed Date: Sun, 4 Feb 2018 11:32:00 +0100 Subject: [PATCH] adding topological quantum phases predition (of Emre) --- topological-quantum-phases/QSHI_trivial.bkr | 1000 +++++++++++++++++++ 1 file changed, 1000 insertions(+) create mode 100644 topological-quantum-phases/QSHI_trivial.bkr diff --git a/topological-quantum-phases/QSHI_trivial.bkr b/topological-quantum-phases/QSHI_trivial.bkr new file mode 100644 index 0000000..501b524 --- /dev/null +++ b/topological-quantum-phases/QSHI_trivial.bkr @@ -0,0 +1,1000 @@ +{ + "beaker": "2", + "evaluators": [ + { + "name": "HTML", + "plugin": "HTML", + "view": { + "cm": { + "mode": "htmlmixed" + } + } + }, + { + "name": "JavaScript", + "plugin": "JavaScript", + "view": { + "cm": { + "mode": "javascript", + "background": "#FFE0F0" + } + }, + "languageVersion": "ES2015" + }, + { + "name": "IPython", + "plugin": "IPython", + "setup": "%matplotlib inline\nimport numpy\nimport matplotlib\nfrom matplotlib import pylab, mlab, pyplot\nnp = numpy\nplt = pyplot\nfrom IPython.display import display\nfrom IPython.core.pylabtools import figsize, getfigs\nfrom pylab import *\nfrom numpy import *\n", + "view": { + "cm": { + "mode": "python" + } + } + } + ], + "cells": [ + { + "id": "codej0ox8x", + "type": "code", + "evaluator": "HTML", + "input": { + "body": [ + "" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "height": 50, + "result": { + "type": "BeakerDisplay", + "innertype": "Html", + "object": "\n" + }, + "elapsedTime": 0 + }, + "evaluatorReader": true, + "lineCount": 24, + "initialization": true + }, + { + "id": "codezNmKSU", + "type": "code", + "evaluator": "HTML", + "input": { + "body": [ + "
", + "", + "
", + "
", + "

\"NOMAD NOMAD Analytics Toolkit ", + " \"NOMAD

", + "
", + "

Prediction of topological quantum phase transitions

", + "

", + " created by:", + " Carlos Mera Acosta1,2,", + " Emre Ahmetcik 1,", + " Adalberto Fazzio2, ", + " Luca Ghiringhelli1,", + " and Matthias Scheffler1

", + " ", + " 1 Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany
", + " 2 Brazilian Nanotechnology National Laboratory, Campinas, SP, Brazil
", + " [Last updated: November 9, 2017]", + "

", + "
", + "", + "
", + "", + "
", + "Back to Analytics Home ", + "Back to NOMAD CoE Home ", + "
", + "" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "height": 391, + "result": { + "type": "BeakerDisplay", + "innertype": "Html", + "object": "\n
\n\n
\n
\n

\"NOMAD NOMAD Analytics Toolkit \n \"NOMAD

\n
\n

Prediction of topological quantum phase transitions

\n

\n created by:\n Carlos Mera Acosta1,2,\n Emre Ahmetcik 1,\n Adalberto Fazzio2, \n Luca Ghiringhelli1,\n and Matthias Scheffler1

\n \n 1 Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany
\n 2 Brazilian Nanotechnology National Laboratory, Campinas, SP, Brazil
\n [Last updated: November 9, 2017]\n

\n
\n\n
\n\n
\nBack to Analytics Home \nBack to NOMAD CoE Home \n
\n" + }, + "elapsedTime": 0 + }, + "evaluatorReader": true, + "lineCount": 33 + }, + { + "id": "markdownKOPYxK", + "type": "markdown", + "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 Z2 topological invariant, i.e., Z2=0 for trivial (normal) insulators and Z2=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 sure independence screening and sparsifying operator (SISSO), which enables to search for optimal descriptors by scanning huge feature spaces. ", + "
", + "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, https://arxiv.org/abs/1710.03319 (2017).
", + "You can download the code here .", + "
", + " Click first Reference settings and afterwards RUN to reproduce the results from this publication; click Background for an explanation of the approach; or, modify Settings to produce your own results.", + "", + " Idea: 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." + ], + "evaluatorReader": false + }, + { + "id": "markdown2C0gOu", + "type": "markdown", + "body": [ + "
", + "
", + "
", + "
", + " ", + "

Background

", + "
", + "
", + "
", + "", + "

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 Z2-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$0-optimization is used as the sparsifying operator. The method is described in:", + "

", + "R. Ouyang, S. Curtarolo, E. Ahmetcik, M. Scheffler, L. M. Ghiringhelli: SISSO: a compressed-sensing method for systematically identifying efficient physical models of materials properties, https://arxiv.org/abs/1710.03319 (2017).
", + "By running the tutorial with the reference settings ( click Reference settings , then RUN) the classification for trivial insulators, FI-QSHIs, and FD-QSHIs is obtained. In particular, by clicking on “View interactive 2D plot”, an interactive classification map will be opened in a new tab:", + "
", + "
", + "", + "
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, $r$s, p 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.
", + "
", + "
", + "

", + "", + "

SISSO($\\ell_{0}$) for classification seeks in an iterative approach for that desriptor in whose space the overlap between class domains is minimal, where a class domain is represented by the convex hull of the training data. In the first iteration, a number $k$ of features is collected which seperate the convex hulls best. The feature with the lowest domain overlap is simply the 1D descriptor. In the next iteration, a new set of $k$ features is selected, now as those seperating the unclassified data from the first iteration best. The 2D descriptor is the pair of features that yield the smallest overlap region, among all possible pairs contained in the union of the sets selected in this and the first iteration. In each next iteration new set of $k$ features is extracted as those that separate the unclassified data from the previous step best. The $n$D descriptor is the $n$-tuple of features that yield the smallest convex hull overlap regions, among all possible $n$-tuples contained in the union of the sets obtained in each new iteration and all the previous iterations. ", + "

", + "", + "

Note that this tutorial is constrained to seek for 2D descriptors only. SISSO can also be applied to regressions problems as i.e. described in the SISSO tutorial for the prediction of the energy difference between crystal structures.
", + "The SISSO approach was developed following a compressed-sensing based methodology to solve materials science problems as introduced in", + "

", + "L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, M. Scheffler: Big Data of Materials Science: Critical Role of the Descriptor, Phys. Rev. Lett. 114, 105503 (2015) [PDF],", + "
", + "in which the LASSO+$\\ell_0$ method was proposed.", + "

", + "", + "", + " ", + " ", + "
", + "
", + " ", + "
", + "
", + "
", + "
", + "", + "
", + "
", + "
", + "
", + " ", + "

Instructions

", + "
", + "
", + "
", + " ", + "

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.

", + "", + "

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: ", + "

    ", + "
  • Number of iterations for the construction for the feature space: How often the selected operations are applied to build the feature space. At each step the operations are applied on all features created until the current step.
    • ", + "
  • Number of collected features per SIS iteration.
    • ", + "
", + " ", + " ", + "

After the preferred settings have been adjusted, click RUN for performing the calculations (creation of the feature space and optimization via SISSO($\\ell_0$)).

", + "", + "During the run, a brief summary is printed out below the RUN button. At the end of the run: ", + "
    ", + "
  • the solution (identified 2D descriptor and the number of data points in the overlap region) is printed out.
    • ", + "
  • the “View interactive 2D scatter plot” button unlocks. By clicking this button, the scatter plot with the 2D descriptor appears in a separate tab.
    • ", + "
", + "

Note: the scatter plot remains active even if another run is performed, which enables the output of several sets of input parameters to be compared.

", + " ", + "
", + "
", + " ", + "
", + "
", + "
", + "
" + ], + "evaluatorReader": false + }, + { + "id": "codeHb7sIB", + "type": "code", + "evaluator": "HTML", + "input": { + "body": [ + "", + "", + "", + "", + "\n" + }, + "elapsedTime": 0 + }, + "evaluatorReader": true, + "lineCount": 74 + }, + { + "id": "lasso-settings-cell", + "type": "code", + "evaluator": "HTML", + "input": { + "body": [ + "", + "
", + "
", + "

Primary features ", + " (hover the mouse", + "pointer over the feature names to see a full description):

", + "
", + "
", + " ", + " ", + " ", + " ", + " ", + "
", + "
", + "
", + "
", + "

Allowed operations:
", + " Given features x and y, apply these operations for feature space construction:

", + "
", + "
", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + " ", + "
", + "
", + "
", + "
", + "

Number of iterations for the construction for the feature space: ", + " ", + "

", + " ", + "

Number of collected features per SIS iteration: ", + " ", + "", + "", + "", + "", + "", + "

", + "
", + "
" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "height": 335, + "result": { + "type": "BeakerDisplay", + "innertype": "Html", + "object": "\n\n
\n
\n

Primary features \n (hover the mouse\npointer over the feature names to see a full description):

\n
\n
\n \n \n \n \n \n
\n
\n
\n
\n

Allowed operations:
\n Given features x and y, apply these operations for feature space construction:

\n
\n
\n \n \n \n \n \n \n \n \n \n \n \n \n \n
\n
\n
\n
\n

Number of iterations for the construction for the feature space: \n \n

\n \n

Number of collected features per SIS iteration: \n

\n\n\n\n\n\n
\n
\n
" + }, + "elapsedTime": 0 + }, + "evaluatorReader": true, + "lineCount": 64, + "tags": "lasso-settings" + }, + { + "id": "code4TqlnK", + "type": "code", + "evaluator": "HTML", + "input": { + "body": [ + "
", + "", + "", + "", + "", + "", + "", + "
" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "height": 84, + "result": { + "type": "BeakerDisplay", + "innertype": "Html", + "object": "\n
\n\n\n\n\n\n\n
" + }, + "elapsedTime": 0 + }, + "evaluatorReader": true, + "lineCount": 11 + }, + { + "id": "code0sZSEt", + "type": "code", + "evaluator": "HTML", + "input": { + "body": [ + "

Note

", + "

You will automatically generate atomic descriptors, select an optimal combination among millions or billions of candidates, and produce a fully-interactive plot of your results.
" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "height": 168, + "result": { + "type": "BeakerDisplay", + "innertype": "Html", + "object": "\n

Note

\n

You will automatically generate atomic descriptors, select an optimal combination among millions or billions of candidates, and produce a fully-interactive plot of your results.

" + }, + "elapsedTime": 0 + }, + "evaluatorReader": true, + "lineCount": 2 + }, + { + "id": "codetzzP7G", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "data = [['compound', 'structure', 'target', 'EA(A)', 'EA(B)', 'EA(C)', 'Eh(A)', 'Eh(B)', 'Eh(C)', 'rs(A)', 'rs(B)', 'rs(C)', 'rp(A)', 'rp(B)', 'rp(C)', 'Z(A)', 'Z(B)', 'Z(C)'],", + " ['Al_As_F', 'hexagonal', 'Trivial', 0.0405, -1.5202, -4.0664, -2.7067, -5.1007, -11.0912, 1.1043, 0.8558, 0.4044, 1.3965, 1.0507, 0.3740, 13, 33, 9],", + " ['Al_P_F', 'hexagonal', 'Trivial', 0.0405, -1.5811, -4.0664, -2.7067, -5.4891, -11.0912, 1.1043, 0.8336, 0.4044, 1.3965, 0.9712, 0.3740, 13, 15, 9],", + " ['Al_Sb_F', 'hexagonal', 'Trivial', 0.0405, -1.3698, -4.0664, -2.7067, -4.6012, -11.0912, 1.1043, 1.0035, 0.4044, 1.3965, 1.2400, 0.3740, 13, 51, 9],", + " ['B_As_F', 'hexagonal', 'Trivial', 0.0319, -1.5202, -4.0664, -3.6057, -5.1007, -11.0912, 0.8025, 0.8558, 0.4044, 0.8348, 1.0507, 0.3740, 5, 33, 9],", + " ['B_Sb_F', 'hexagonal', 'Trivial', 0.0319, -1.3698, -4.0664, -3.6057, -4.6012, -11.0912, 0.8025, 1.0035, 0.4044, 0.8348, 1.2400, 0.3740, 5, 51, 9],", + " ['Cd_O_F', 'hexagonal', 'Trivial', 1.4516, -2.8068, -4.0664, -5.6570, -9.0190, -11.0912, 1.2355, 0.4608, 0.4044, 1.8040, 0.4333, 0.3740, 48, 8, 9],", + " ['Cd_S_F', 'hexagonal', 'Trivial', 1.4516, -2.5741, -4.0664, -5.6570, -6.9810, -11.0912, 1.2355, 0.7473, 0.4044, 1.8040, 0.8493, 0.3740, 48, 16, 9],", + " ['Cd_Se_F', 'hexagonal', 'Trivial', 1.4516, -2.4179, -4.0664, -5.6570, -6.3811, -11.0912, 1.2355, 0.7997, 0.4044, 1.8040, 0.9578, 0.3740, 48, 34, 9],", + " ['Cd_Te_F', 'hexagonal', 'Trivial', 1.4516, -2.1853, -4.0664, -5.6570, -5.6565, -11.0912, 1.2355, 0.9497, 0.4044, 1.8040, 1.1492, 0.3740, 48, 52, 9],", + " ['Ga_As_F', 'hexagonal', 'Trivial', 0.0668, -1.5202, -4.0664, -2.6553, -5.1007, -11.0912, 1.0027, 0.8558, 0.4044, 1.3440, 1.0507, 0.3740, 31, 33, 9],", + " ['Ga_N_F', 'hexagonal', 'Trivial', 0.0668, -1.6717, -4.0664, -2.6553, -7.0838, -11.0912, 1.0027, 0.5361, 0.4044, 1.3440, 0.5154, 0.3740, 31, 7, 9],", + " ['Ga_P_F', 'hexagonal', 'Trivial', 0.0668, -1.5811, -4.0664, -2.6553, -5.4891, -11.0912, 1.0027, 0.8336, 0.4044, 1.3440, 0.9712, 0.3740, 31, 15, 9],", + " ['Hg_O_F', 'hexagonal', 'Trivial', 1.2734, -2.8068, -4.0664, -6.8080, -9.0190, -11.0912, 1.1675, 0.4608, 0.4044, 1.8734, 0.4333, 0.3740, 80, 8, 9],", + " ['Hg_Se_F', 'hexagonal', 'Trivial', 1.2734, -2.4179, -4.0664, -6.8080, -6.3811, -11.0912, 1.1675, 0.7997, 0.4044, 1.8734, 0.9578, 0.3740, 80, 34, 9],", + " ['Hg_Te_F', 'hexagonal', 'Trivial', 1.2734, -2.1853, -4.0664, -6.8080, -5.6565, -11.0912, 1.1675, 0.9497, 0.4044, 1.8734, 1.1492, 0.3740, 80, 52, 9],", + " ['In_As_F', 'hexagonal', 'Trivial', -0.1615, -1.5202, -4.0664, -2.7148, -5.1007, -11.0912, 1.1407, 0.8558, 0.4044, 1.5133, 1.0507, 0.3740, 49, 33, 9],", + " ['In_N_F', 'hexagonal', 'Trivial', -0.1615, -1.6717, -4.0664, -2.7148, -7.0838, -11.0912, 1.1407, 0.5361, 0.4044, 1.5133, 0.5154, 0.3740, 49, 7, 9],", + " ['In_P_F', 'hexagonal', 'Trivial', -0.1615, -1.5811, -4.0664, -2.7148, -5.4891, -11.0912, 1.1407, 0.8336, 0.4044, 1.5133, 0.9712, 0.3740, 49, 15, 9],", + " ['Si_Ge_F', 'hexagonal', 'Trivial', -0.7975, -0.6580, -4.0664, -4.0707, -4.0179, -11.0912, 0.9466, 0.9220, 0.4044, 1.1405, 1.1721, 0.3740, 14, 32, 9],", + " ['Si_Si_F', 'hexagonal', 'Trivial', -0.7975, -0.7975, -4.0664, -4.0707, -4.0707, -11.0912, 0.9466, 0.9466, 0.4044, 1.1405, 1.1405, 0.3740, 14, 14, 9],", + " ['Si_Sn_F', 'hexagonal', 'Trivial', -0.7975, -0.6953, -4.0664, -4.0707, -3.9778, -11.0912, 0.9466, 1.0660, 0.4044, 1.1405, 1.3554, 0.3740, 14, 50, 9],", + " ['Zn_O_F', 'hexagonal', 'Trivial', 1.9330, -2.8068, -4.0664, -5.9772, -9.0190, -11.0912, 1.1068, 0.4608, 0.4044, 1.6435, 0.4333, 0.3740, 30, 8, 9],", + " ['Zn_S_F', 'hexagonal', 'Trivial', 1.9330, -2.5741, -4.0664, -5.9772, -6.9810, -11.0912, 1.1068, 0.7473, 0.4044, 1.6435, 0.8493, 0.3740, 30, 16, 9],", + " ['Zn_Se_F', 'hexagonal', 'Trivial', 1.9330, -2.4179, -4.0664, -5.9772, -6.3811, -11.0912, 1.1068, 0.7997, 0.4044, 1.6435, 0.9578, 0.3740, 30, 34, 9],", + " ['Zn_Te_F', 'hexagonal', 'Trivial', 1.9330, -2.1853, -4.0664, -5.9772, -5.6565, -11.0912, 1.1068, 0.9497, 0.4044, 1.6435, 1.1492, 0.3740, 30, 52, 9],", + " ['C_Sn_F', 'hexagonal', 'Trivial', -0.7084, -0.6953, -4.0664, -5.2827, -3.9778, -11.0912, 0.6418, 1.0660, 0.4044, 0.6367, 1.3554, 0.3740, 6, 50, 9],", + " ['Al_As_Cl', 'hexagonal', 'Trivial', 0.0405, -1.5202, -3.6491, -2.7067, -5.1007, -8.5540, 1.1043, 0.8558, 0.6785, 1.3965, 1.0507, 0.7567, 13, 33, 17],", + " ['Al_P_Cl', 'hexagonal', 'Trivial', 0.0405, -1.5811, -3.6491, -2.7067, -5.4891, -8.5540, 1.1043, 0.8336, 0.6785, 1.3965, 0.9712, 0.7567, 13, 15, 17],", + " ['Al_Sb_Cl', 'hexagonal', 'Trivial', 0.0405, -1.3698, -3.6491, -2.7067, -4.6012, -8.5540, 1.1043, 1.0035, 0.6785, 1.3965, 1.2400, 0.7567, 13, 51, 17],", + " ['B_As_Cl', 'hexagonal', 'Trivial', 0.0319, -1.5202, -3.6491, -3.6057, -5.1007, -8.5540, 0.8025, 0.8558, 0.6785, 0.8348, 1.0507, 0.7567, 5, 33, 17],", + " ['B_Sb_Cl', 'hexagonal', 'Trivial', 0.0319, -1.3698, -3.6491, -3.6057, -4.6012, -8.5540, 0.8025, 1.0035, 0.6785, 0.8348, 1.2400, 0.7567, 5, 51, 17],", + " ['Cd_O_Cl', 'hexagonal', 'Trivial', 1.4516, -2.8068, -3.6491, -5.6570, -9.0190, -8.5540, 1.2355, 0.4608, 0.6785, 1.8040, 0.4333, 0.7567, 48, 8, 17],", + " ['Cd_S_Cl', 'hexagonal', 'Trivial', 1.4516, -2.5741, -3.6491, -5.6570, -6.9810, -8.5540, 1.2355, 0.7473, 0.6785, 1.8040, 0.8493, 0.7567, 48, 16, 17],", + " ['Cd_Se_Cl', 'hexagonal', 'Trivial', 1.4516, -2.4179, -3.6491, -5.6570, -6.3811, -8.5540, 1.2355, 0.7997, 0.6785, 1.8040, 0.9578, 0.7567, 48, 34, 17],", + " ['Cd_Te_Cl', 'hexagonal', 'Trivial', 1.4516, -2.1853, -3.6491, -5.6570, -5.6565, -8.5540, 1.2355, 0.9497, 0.6785, 1.8040, 1.1492, 0.7567, 48, 52, 17],", + " ['Ga_As_Cl', 'hexagonal', 'Trivial', 0.0668, -1.5202, -3.6491, -2.6553, -5.1007, -8.5540, 1.0027, 0.8558, 0.6785, 1.3440, 1.0507, 0.7567, 31, 33, 17],", + " ['Ga_N_Cl', 'hexagonal', 'Trivial', 0.0668, -1.6717, -3.6491, -2.6553, -7.0838, -8.5540, 1.0027, 0.5361, 0.6785, 1.3440, 0.5154, 0.7567, 31, 7, 17],", + " ['Ga_P_Cl', 'hexagonal', 'Trivial', 0.0668, -1.5811, -3.6491, -2.6553, -5.4891, -8.5540, 1.0027, 0.8336, 0.6785, 1.3440, 0.9712, 0.7567, 31, 15, 17],", + " ['Hg_O_Cl', 'hexagonal', 'Trivial', 1.2734, -2.8068, -3.6491, -6.8080, -9.0190, -8.5540, 1.1675, 0.4608, 0.6785, 1.8734, 0.4333, 0.7567, 80, 8, 17],", + " ['Hg_S_Cl', 'hexagonal', 'Trivial', 1.2734, -2.5741, -3.6491, -6.8080, -6.9810, -8.5540, 1.1675, 0.7473, 0.6785, 1.8734, 0.8493, 0.7567, 80, 16, 17],", + " ['Hg_Se_Cl', 'hexagonal', 'Trivial', 1.2734, -2.4179, -3.6491, -6.8080, -6.3811, -8.5540, 1.1675, 0.7997, 0.6785, 1.8734, 0.9578, 0.7567, 80, 34, 17],", + " ['Hg_Te_Cl', 'hexagonal', 'Trivial', 1.2734, -2.1853, -3.6491, -6.8080, -5.6565, -8.5540, 1.1675, 0.9497, 0.6785, 1.8734, 1.1492, 0.7567, 80, 52, 17],", + " ['In_As_Cl', 'hexagonal', 'Trivial', -0.1615, -1.5202, -3.6491, -2.7148, -5.1007, -8.5540, 1.1407, 0.8558, 0.6785, 1.5133, 1.0507, 0.7567, 49, 33, 17],", + " ['In_N_Cl', 'hexagonal', 'Trivial', -0.1615, -1.6717, -3.6491, -2.7148, -7.0838, -8.5540, 1.1407, 0.5361, 0.6785, 1.5133, 0.5154, 0.7567, 49, 7, 17],", + " ['In_P_Cl', 'hexagonal', 'Trivial', -0.1615, -1.5811, -3.6491, -2.7148, -5.4891, -8.5540, 1.1407, 0.8336, 0.6785, 1.5133, 0.9712, 0.7567, 49, 15, 17],", + " ['Si_Ge_Cl', 'hexagonal', 'Trivial', -0.7975, -0.6580, -3.6491, -4.0707, -4.0179, -8.5540, 0.9466, 0.9220, 0.6785, 1.1405, 1.1721, 0.7567, 14, 32, 17],", + " ['Si_Si_Cl', 'hexagonal', 'Trivial', -0.7975, -0.7975, -3.6491, -4.0707, -4.0707, -8.5540, 0.9466, 0.9466, 0.6785, 1.1405, 1.1405, 0.7567, 14, 14, 17],", + " ['Si_Sn_Cl', 'hexagonal', 'Trivial', -0.7975, -0.6953, -3.6491, -4.0707, -3.9778, -8.5540, 0.9466, 1.0660, 0.6785, 1.1405, 1.3554, 0.7567, 14, 50, 17],", + " ['Zn_S_Cl', 'hexagonal', 'Trivial', 1.9330, -2.5741, -3.6491, -5.9772, -6.9810, -8.5540, 1.1068, 0.7473, 0.6785, 1.6435, 0.8493, 0.7567, 30, 16, 17],", + " ['Zn_Se_Cl', 'hexagonal', 'Trivial', 1.9330, -2.4179, -3.6491, -5.9772, -6.3811, -8.5540, 1.1068, 0.7997, 0.6785, 1.6435, 0.9578, 0.7567, 30, 34, 17],", + " ['Zn_Te_Cl', 'hexagonal', 'Trivial', 1.9330, -2.1853, -3.6491, -5.9772, -5.6565, -8.5540, 1.1068, 0.9497, 0.6785, 1.6435, 1.1492, 0.7567, 30, 52, 17],", + " ['C_Sn_Cl', 'hexagonal', 'Trivial', -0.7084, -0.6953, -3.6491, -5.2827, -3.9778, -8.5540, 0.6418, 1.0660, 0.6785, 0.6367, 1.3554, 0.7567, 6, 50, 17],", + " ['Al_As_Br', 'hexagonal', 'Trivial', 0.0405, -1.5202, -3.3579, -2.7067, -5.1007, -7.6871, 1.1043, 0.8558, 0.7514, 1.3965, 1.0507, 0.8834, 13, 33, 35],", + " ['Al_P_Br', 'hexagonal', 'Trivial', 0.0405, -1.5811, -3.3579, -2.7067, -5.4891, -7.6871, 1.1043, 0.8336, 0.7514, 1.3965, 0.9712, 0.8834, 13, 15, 35],", + " ['Al_Sb_Br', 'hexagonal', 'Trivial', 0.0405, -1.3698, -3.3579, -2.7067, -4.6012, -7.6871, 1.1043, 1.0035, 0.7514, 1.3965, 1.2400, 0.8834, 13, 51, 35],", + " ['B_As_Br', 'hexagonal', 'Trivial', 0.0319, -1.5202, -3.3579, -3.6057, -5.1007, -7.6871, 0.8025, 0.8558, 0.7514, 0.8348, 1.0507, 0.8834, 5, 33, 35],", + " ['B_Sb_Br', 'hexagonal', 'Trivial', 0.0319, -1.3698, -3.3579, -3.6057, -4.6012, -7.6871, 0.8025, 1.0035, 0.7514, 0.8348, 1.2400, 0.8834, 5, 51, 35],", + " ['Cd_S_Br', 'hexagonal', 'Trivial', 1.4516, -2.5741, -3.3579, -5.6570, -6.9810, -7.6871, 1.2355, 0.7473, 0.7514, 1.8040, 0.8493, 0.8834, 48, 16, 35],", + " ['Cd_Se_Br', 'hexagonal', 'Trivial', 1.4516, -2.4179, -3.3579, -5.6570, -6.3811, -7.6871, 1.2355, 0.7997, 0.7514, 1.8040, 0.9578, 0.8834, 48, 34, 35],", + " ['Cd_Te_Br', 'hexagonal', 'Trivial', 1.4516, -2.1853, -3.3579, -5.6570, -5.6565, -7.6871, 1.2355, 0.9497, 0.7514, 1.8040, 1.1492, 0.8834, 48, 52, 35],", + " ['Ga_As_Br', 'hexagonal', 'Trivial', 0.0668, -1.5202, -3.3579, -2.6553, -5.1007, -7.6871, 1.0027, 0.8558, 0.7514, 1.3440, 1.0507, 0.8834, 31, 33, 35],", + " ['Ga_P_Br', 'hexagonal', 'Trivial', 0.0668, -1.5811, -3.3579, -2.6553, -5.4891, -7.6871, 1.0027, 0.8336, 0.7514, 1.3440, 0.9712, 0.8834, 31, 15, 35],", + " ['Hg_S_Br', 'hexagonal', 'Trivial', 1.2734, -2.5741, -3.3579, -6.8080, -6.9810, -7.6871, 1.1675, 0.7473, 0.7514, 1.8734, 0.8493, 0.8834, 80, 16, 35],", + " ['Hg_Se_Br', 'hexagonal', 'Trivial', 1.2734, -2.4179, -3.3579, -6.8080, -6.3811, -7.6871, 1.1675, 0.7997, 0.7514, 1.8734, 0.9578, 0.8834, 80, 34, 35],", + " ['Hg_Te_Br', 'hexagonal', 'Trivial', 1.2734, -2.1853, -3.3579, -6.8080, -5.6565, -7.6871, 1.1675, 0.9497, 0.7514, 1.8734, 1.1492, 0.8834, 80, 52, 35],", + " ['In_As_Br', 'hexagonal', 'Trivial', -0.1615, -1.5202, -3.3579, -2.7148, -5.1007, -7.6871, 1.1407, 0.8558, 0.7514, 1.5133, 1.0507, 0.8834, 49, 33, 35],", + " ['In_P_Br', 'hexagonal', 'Trivial', -0.1615, -1.5811, -3.3579, -2.7148, -5.4891, -7.6871, 1.1407, 0.8336, 0.7514, 1.5133, 0.9712, 0.8834, 49, 15, 35],", + " ['Si_Ge_Br', 'hexagonal', 'Trivial', -0.7975, -0.6580, -3.3579, -4.0707, -4.0179, -7.6871, 0.9466, 0.9220, 0.7514, 1.1405, 1.1721, 0.8834, 14, 32, 35],", + " ['Si_Si_Br', 'hexagonal', 'Trivial', -0.7975, -0.7975, -3.3579, -4.0707, -4.0707, -7.6871, 0.9466, 0.9466, 0.7514, 1.1405, 1.1405, 0.8834, 14, 14, 35],", + " ['Si_Sn_Br', 'hexagonal', 'Trivial', -0.7975, -0.6953, -3.3579, -4.0707, -3.9778, -7.6871, 0.9466, 1.0660, 0.7514, 1.1405, 1.3554, 0.8834, 14, 50, 35],", + " ['Zn_S_Br', 'hexagonal', 'Trivial', 1.9330, -2.5741, -3.3579, -5.9772, -6.9810, -7.6871, 1.1068, 0.7473, 0.7514, 1.6435, 0.8493, 0.8834, 30, 16, 35],", + " ['Zn_Se_Br', 'hexagonal', 'Trivial', 1.9330, -2.4179, -3.3579, -5.9772, -6.3811, -7.6871, 1.1068, 0.7997, 0.7514, 1.6435, 0.9578, 0.8834, 30, 34, 35],", + " ['Zn_Te_Br', 'hexagonal', 'Trivial', 1.9330, -2.1853, -3.3579, -5.9772, -5.6565, -7.6871, 1.1068, 0.9497, 0.7514, 1.6435, 1.1492, 0.8834, 30, 52, 35],", + " ['C_Sn_Br', 'hexagonal', 'Trivial', -0.7084, -0.6953, -3.3579, -5.2827, -3.9778, -7.6871, 0.6418, 1.0660, 0.7514, 0.6367, 1.3554, 0.8834, 6, 50, 35],", + " ['Al_As_I', 'hexagonal', 'Trivial', 0.0405, -1.5202, -2.9703, -2.7067, -5.1007, -6.7057, 1.1043, 0.8558, 0.9024, 1.3965, 1.0507, 1.0749, 13, 33, 53],", + " ['Al_P_I', 'hexagonal', 'Trivial', 0.0405, -1.5811, -2.9703, -2.7067, -5.4891, -6.7057, 1.1043, 0.8336, 0.9024, 1.3965, 0.9712, 1.0749, 13, 15, 53],", + " ['Al_Sb_I', 'hexagonal', 'Trivial', 0.0405, -1.3698, -2.9703, -2.7067, -4.6012, -6.7057, 1.1043, 1.0035, 0.9024, 1.3965, 1.2400, 1.0749, 13, 51, 53],", + " ['Cd_Te_I', 'hexagonal', 'Trivial', 1.4516, -2.1853, -2.9703, -5.6570, -5.6565, -6.7057, 1.2355, 0.9497, 0.9024, 1.8040, 1.1492, 1.0749, 48, 52, 53],", + " ['Si_Si_I', 'hexagonal', 'Trivial', -0.7975, -0.7975, -2.9703, -4.0707, -4.0707, -6.7057, 0.9466, 0.9466, 0.9024, 1.1405, 1.1405, 1.0749, 14, 14, 53],", + " ['Zn_Te_I', 'hexagonal', 'Trivial', 1.9330, -2.1853, -2.9703, -5.9772, -5.6565, -6.7057, 1.1068, 0.9497, 0.9024, 1.6435, 1.1492, 1.0749, 30, 52, 53],", + " ['Al_Bi_F', 'hexagonal', 'FIQSHI', 0.0405, -0.6841, -4.0664, -2.7067, -3.6061, -11.0912, 1.1043, 0.9899, 0.4044, 1.3965, 1.3017, 0.3740, 13, 83, 9],", + " ['B_Bi_F', 'hexagonal', 'FIQSHI', 0.0319, -0.6841, -4.0664, -3.6057, -3.6061, -11.0912, 0.8025, 0.9899, 0.4044, 0.8348, 1.3017, 0.3740, 5, 83, 9],", + " ['Cd_Po_F', 'hexagonal', 'FIQSHI', 1.4516, -1.2653, -4.0664, -5.6570, -4.4381, -11.0912, 1.2355, 0.9462, 0.4044, 1.8040, 1.2195, 0.3740, 48, 84, 9],", + " ['Ga_Bi_F', 'hexagonal', 'FIQSHI', 0.0668, -0.6841, -4.0664, -2.6553, -3.6061, -11.0912, 1.0027, 0.9899, 0.4044, 1.3440, 1.3017, 0.3740, 31, 83, 9],", + " ['Ge_Pb_F', 'hexagonal', 'FIQSHI', -0.6580, -0.1649, -4.0664, -4.0179, -4.3124, -11.0912, 0.9220, 1.0396, 0.4044, 1.1721, 1.4049, 0.3740, 32, 82, 9],", + " ['Ge_Sn_F', 'hexagonal', 'FIQSHI', -0.6580, -0.6953, -4.0664, -4.0179, -3.9778, -11.0912, 0.9220, 1.0660, 0.4044, 1.1721, 1.3554, 0.3740, 32, 50, 9],", + " ['In_Bi_F', 'hexagonal', 'FIQSHI', -0.1615, -0.6841, -4.0664, -2.7148, -3.6061, -11.0912, 1.1407, 0.9899, 0.4044, 1.5133, 1.3017, 0.3740, 49, 83, 9],", + " ['Pb_Pb_F', 'hexagonal', 'FIQSHI', -0.1649, -0.1649, -4.0664, -4.3124, -4.3124, -11.0912, 1.0396, 1.0396, 0.4044, 1.4049, 1.4049, 0.3740, 82, 82, 9],", + " ['Si_Pb_F', 'hexagonal', 'FIQSHI', -0.7975, -0.1649, -4.0664, -4.0707, -4.3124, -11.0912, 0.9466, 1.0396, 0.4044, 1.1405, 1.4049, 0.3740, 14, 82, 9],", + " ['Sn_Pb_F', 'hexagonal', 'FIQSHI', -0.6953, -0.1649, -4.0664, -3.9778, -4.3124, -11.0912, 1.0660, 1.0396, 0.4044, 1.3554, 1.4049, 0.3740, 50, 82, 9],", + " ['Sn_Sn_F', 'hexagonal', 'FIQSHI', -0.6953, -0.6953, -4.0664, -3.9778, -3.9778, -11.0912, 1.0660, 1.0660, 0.4044, 1.3554, 1.3554, 0.3740, 50, 50, 9],", + " ['Tl_Bi_F', 'hexagonal', 'FIQSHI', -0.3652, -0.6841, -4.0664, -2.9548, -3.6061, -11.0912, 1.0974, 0.9899, 0.4044, 1.5446, 1.3017, 0.3740, 81, 83, 9],", + " ['Zn_Po_F', 'hexagonal', 'FIQSHI', 1.9330, -1.2653, -4.0664, -5.9772, -4.4381, -11.0912, 1.1068, 0.9462, 0.4044, 1.6435, 1.2195, 0.3740, 30, 84, 9],", + " ['C_Pb_F', 'hexagonal', 'FIQSHI', -0.7084, -0.1649, -4.0664, -5.2827, -4.3124, -11.0912, 0.6418, 1.0396, 0.4044, 0.6367, 1.4049, 0.3740, 6, 82, 9],", + " ['Al_Bi_Cl', 'hexagonal', 'FIQSHI', 0.0405, -0.6841, -3.6491, -2.7067, -3.6061, -8.5540, 1.1043, 0.9899, 0.6785, 1.3965, 1.3017, 0.7567, 13, 83, 17],", + " ['Ga_Bi_Cl', 'hexagonal', 'FIQSHI', 0.0668, -0.6841, -3.6491, -2.6553, -3.6061, -8.5540, 1.0027, 0.9899, 0.6785, 1.3440, 1.3017, 0.7567, 31, 83, 17],", + " ['Ge_Pb_Cl', 'hexagonal', 'FIQSHI', -0.6580, -0.1649, -3.6491, -4.0179, -4.3124, -8.5540, 0.9220, 1.0396, 0.6785, 1.1721, 1.4049, 0.7567, 32, 82, 17],", + " ['Ge_Sn_Cl', 'hexagonal', 'FIQSHI', -0.6580, -0.6953, -3.6491, -4.0179, -3.9778, -8.5540, 0.9220, 1.0660, 0.6785, 1.1721, 1.3554, 0.7567, 32, 50, 17],", + " ['Hg_Po_Cl', 'hexagonal', 'FIQSHI', 1.2734, -1.2653, -3.6491, -6.8080, -4.4381, -8.5540, 1.1675, 0.9462, 0.6785, 1.8734, 1.2195, 0.7567, 80, 84, 17],", + " ['In_Bi_Cl', 'hexagonal', 'FIQSHI', -0.1615, -0.6841, -3.6491, -2.7148, -3.6061, -8.5540, 1.1407, 0.9899, 0.6785, 1.5133, 1.3017, 0.7567, 49, 83, 17],", + " ['Si_Pb_Cl', 'hexagonal', 'FIQSHI', -0.7975, -0.1649, -3.6491, -4.0707, -4.3124, -8.5540, 0.9466, 1.0396, 0.6785, 1.1405, 1.4049, 0.7567, 14, 82, 17],", + " ['Sn_Pb_Cl', 'hexagonal', 'FIQSHI', -0.6953, -0.1649, -3.6491, -3.9778, -4.3124, -8.5540, 1.0660, 1.0396, 0.6785, 1.3554, 1.4049, 0.7567, 50, 82, 17],", + " ['Sn_Sn_Cl', 'hexagonal', 'FIQSHI', -0.6953, -0.6953, -3.6491, -3.9778, -3.9778, -8.5540, 1.0660, 1.0660, 0.6785, 1.3554, 1.3554, 0.7567, 50, 50, 17],", + " ['Tl_Bi_Cl', 'hexagonal', 'FIQSHI', -0.3652, -0.6841, -3.6491, -2.9548, -3.6061, -8.5540, 1.0974, 0.9899, 0.6785, 1.5446, 1.3017, 0.7567, 81, 83, 17],", + " ['Zn_Po_Cl', 'hexagonal', 'FIQSHI', 1.9330, -1.2653, -3.6491, -5.9772, -4.4381, -8.5540, 1.1068, 0.9462, 0.6785, 1.6435, 1.2195, 0.7567, 30, 84, 17],", + " ['C_Pb_Cl', 'hexagonal', 'FIQSHI', -0.7084, -0.1649, -3.6491, -5.2827, -4.3124, -8.5540, 0.6418, 1.0396, 0.6785, 0.6367, 1.4049, 0.7567, 6, 82, 17],", + " ['Al_Bi_Br', 'hexagonal', 'FIQSHI', 0.0405, -0.6841, -3.3579, -2.7067, -3.6061, -7.6871, 1.1043, 0.9899, 0.7514, 1.3965, 1.3017, 0.8834, 13, 83, 35],", + " ['B_Bi_Br', 'hexagonal', 'FIQSHI', 0.0319, -0.6841, -3.3579, -3.6057, -3.6061, -7.6871, 0.8025, 0.9899, 0.7514, 0.8348, 1.3017, 0.8834, 5, 83, 35],", + " ['Cd_Po_Br', 'hexagonal', 'FIQSHI', 1.4516, -1.2653, -3.3579, -5.6570, -4.4381, -7.6871, 1.2355, 0.9462, 0.7514, 1.8040, 1.2195, 0.8834, 48, 84, 35],", + " ['Ga_Bi_Br', 'hexagonal', 'FIQSHI', 0.0668, -0.6841, -3.3579, -2.6553, -3.6061, -7.6871, 1.0027, 0.9899, 0.7514, 1.3440, 1.3017, 0.8834, 31, 83, 35],", + " ['Ge_Ge_Br', 'hexagonal', 'FIQSHI', -0.6580, -0.6580, -3.3579, -4.0179, -4.0179, -7.6871, 0.9220, 0.9220, 0.7514, 1.1721, 1.1721, 0.8834, 32, 32, 35],", + " ['Ge_Pb_Br', 'hexagonal', 'FIQSHI', -0.6580, -0.1649, -3.3579, -4.0179, -4.3124, -7.6871, 0.9220, 1.0396, 0.7514, 1.1721, 1.4049, 0.8834, 32, 82, 35],", + " ['Ge_Sn_Br', 'hexagonal', 'FIQSHI', -0.6580, -0.6953, -3.3579, -4.0179, -3.9778, -7.6871, 0.9220, 1.0660, 0.7514, 1.1721, 1.3554, 0.8834, 32, 50, 35],", + " ['Hg_Po_Br', 'hexagonal', 'FIQSHI', 1.2734, -1.2653, -3.3579, -6.8080, -4.4381, -7.6871, 1.1675, 0.9462, 0.7514, 1.8734, 1.2195, 0.8834, 80, 84, 35],", + " ['In_Bi_Br', 'hexagonal', 'FIQSHI', -0.1615, -0.6841, -3.3579, -2.7148, -3.6061, -7.6871, 1.1407, 0.9899, 0.7514, 1.5133, 1.3017, 0.8834, 49, 83, 35],", + " ['Si_Pb_Br', 'hexagonal', 'FIQSHI', -0.7975, -0.1649, -3.3579, -4.0707, -4.3124, -7.6871, 0.9466, 1.0396, 0.7514, 1.1405, 1.4049, 0.8834, 14, 82, 35],", + " ['Sn_Sn_Br', 'hexagonal', 'FIQSHI', -0.6953, -0.6953, -3.3579, -3.9778, -3.9778, -7.6871, 1.0660, 1.0660, 0.7514, 1.3554, 1.3554, 0.8834, 50, 50, 35],", + " ['Tl_Bi_Br', 'hexagonal', 'FIQSHI', -0.3652, -0.6841, -3.3579, -2.9548, -3.6061, -7.6871, 1.0974, 0.9899, 0.7514, 1.5446, 1.3017, 0.8834, 81, 83, 35],", + " ['Tl_Sb_Br', 'hexagonal', 'FIQSHI', -0.3652, -1.3698, -3.3579, -2.9548, -4.6012, -7.6871, 1.0974, 1.0035, 0.7514, 1.5446, 1.2400, 0.8834, 81, 51, 35],", + " ['Zn_Po_Br', 'hexagonal', 'FIQSHI', 1.9330, -1.2653, -3.3579, -5.9772, -4.4381, -7.6871, 1.1068, 0.9462, 0.7514, 1.6435, 1.2195, 0.8834, 30, 84, 35],", + " ['C_Pb_Br', 'hexagonal', 'FIQSHI', -0.7084, -0.1649, -3.3579, -5.2827, -4.3124, -7.6871, 0.6418, 1.0396, 0.7514, 0.6367, 1.4049, 0.8834, 6, 82, 35],", + " ['Al_Bi_I', 'hexagonal', 'FIQSHI', 0.0405, -0.6841, -2.9703, -2.7067, -3.6061, -6.7057, 1.1043, 0.9899, 0.9024, 1.3965, 1.3017, 1.0749, 13, 83, 53],", + " ['B_Bi_I', 'hexagonal', 'FIQSHI', 0.0319, -0.6841, -2.9703, -3.6057, -3.6061, -6.7057, 0.8025, 0.9899, 0.9024, 0.8348, 1.3017, 1.0749, 5, 83, 53],", + " ['Cd_Po_I', 'hexagonal', 'FIQSHI', 1.4516, -1.2653, -2.9703, -5.6570, -4.4381, -6.7057, 1.2355, 0.9462, 0.9024, 1.8040, 1.2195, 1.0749, 48, 84, 53],", + " ['Ga_Bi_I', 'hexagonal', 'FIQSHI', 0.0668, -0.6841, -2.9703, -2.6553, -3.6061, -6.7057, 1.0027, 0.9899, 0.9024, 1.3440, 1.3017, 1.0749, 31, 83, 53],", + " ['Ge_Ge_I', 'hexagonal', 'FIQSHI', -0.6580, -0.6580, -2.9703, -4.0179, -4.0179, -6.7057, 0.9220, 0.9220, 0.9024, 1.1721, 1.1721, 1.0749, 32, 32, 53],", + " ['Ge_Pb_I', 'hexagonal', 'FIQSHI', -0.6580, -0.1649, -2.9703, -4.0179, -4.3124, -6.7057, 0.9220, 1.0396, 0.9024, 1.1721, 1.4049, 1.0749, 32, 82, 53],", + " ['Ge_Sn_I', 'hexagonal', 'FIQSHI', -0.6580, -0.6953, -2.9703, -4.0179, -3.9778, -6.7057, 0.9220, 1.0660, 0.9024, 1.1721, 1.3554, 1.0749, 32, 50, 53],", + " ['Hg_Po_I', 'hexagonal', 'FIQSHI', 1.2734, -1.2653, -2.9703, -6.8080, -4.4381, -6.7057, 1.1675, 0.9462, 0.9024, 1.8734, 1.2195, 1.0749, 80, 84, 53],", + " ['In_Bi_I', 'hexagonal', 'FIQSHI', -0.1615, -0.6841, -2.9703, -2.7148, -3.6061, -6.7057, 1.1407, 0.9899, 0.9024, 1.5133, 1.3017, 1.0749, 49, 83, 53],", + " ['Pb_Pb_I', 'hexagonal', 'FIQSHI', -0.1649, -0.1649, -2.9703, -4.3124, -4.3124, -6.7057, 1.0396, 1.0396, 0.9024, 1.4049, 1.4049, 1.0749, 82, 82, 53],", + " ['Si_Pb_I', 'hexagonal', 'FIQSHI', -0.7975, -0.1649, -2.9703, -4.0707, -4.3124, -6.7057, 0.9466, 1.0396, 0.9024, 1.1405, 1.4049, 1.0749, 14, 82, 53],", + " ['Sn_Sn_I', 'hexagonal', 'FIQSHI', -0.6953, -0.6953, -2.9703, -3.9778, -3.9778, -6.7057, 1.0660, 1.0660, 0.9024, 1.3554, 1.3554, 1.0749, 50, 50, 53],", + " ['Tl_Bi_I', 'hexagonal', 'FIQSHI', -0.3652, -0.6841, -2.9703, -2.9548, -3.6061, -6.7057, 1.0974, 0.9899, 0.9024, 1.5446, 1.3017, 1.0749, 81, 83, 53],", + " ['Tl_Sb_I', 'hexagonal', 'FIQSHI', -0.3652, -1.3698, -2.9703, -2.9548, -4.6012, -6.7057, 1.0974, 1.0035, 0.9024, 1.5446, 1.2400, 1.0749, 81, 51, 53],", + " ['Zn_Po_I', 'hexagonal', 'FIQSHI', 1.9330, -1.2653, -2.9703, -5.9772, -4.4381, -6.7057, 1.1068, 0.9462, 0.9024, 1.6435, 1.2195, 1.0749, 30, 84, 53],", + " ['C_Pb_I', 'hexagonal', 'FIQSHI', -0.7084, -0.1649, -2.9703, -5.2827, -4.3124, -6.7057, 0.6418, 1.0396, 0.9024, 0.6367, 1.4049, 1.0749, 6, 82, 53],", + " ['Cd_O_Br', 'hexagonal', 'FDQSHI', 1.4516, -2.8068, -3.3579, -5.6570, -9.0190, -7.6871, 1.2355, 0.4608, 0.7514, 1.8040, 0.4333, 0.8834, 48, 8, 35],", + " ['Ga_N_Br', 'hexagonal', 'FDQSHI', 0.0668, -1.6717, -3.3579, -2.6553, -7.0838, -7.6871, 1.0027, 0.5361, 0.7514, 1.3440, 0.5154, 0.8834, 31, 7, 35],", + " ['Hg_O_Br', 'hexagonal', 'FDQSHI', 1.2734, -2.8068, -3.3579, -6.8080, -9.0190, -7.6871, 1.1675, 0.4608, 0.7514, 1.8734, 0.4333, 0.8834, 80, 8, 35],", + " ['In_N_Br', 'hexagonal', 'FDQSHI', -0.1615, -1.6717, -3.3579, -2.7148, -7.0838, -7.6871, 1.1407, 0.5361, 0.7514, 1.5133, 0.5154, 0.8834, 49, 7, 35],", + " ['Tl_N_Br', 'hexagonal', 'FDQSHI', -0.3652, -1.6717, -3.3579, -2.9548, -7.0838, -7.6871, 1.0974, 0.5361, 0.7514, 1.5446, 0.5154, 0.8834, 81, 7, 35],", + " ['Zn_O_Br', 'hexagonal', 'FDQSHI', 1.9330, -2.8068, -3.3579, -5.9772, -9.0190, -7.6871, 1.1068, 0.4608, 0.7514, 1.6435, 0.4333, 0.8834, 30, 8, 35],", + " ['B_As_I', 'hexagonal', 'FDQSHI', 0.0319, -1.5202, -2.9703, -3.6057, -5.1007, -6.7057, 0.8025, 0.8558, 0.9024, 0.8348, 1.0507, 1.0749, 5, 33, 53],", + " ['B_Sb_I', 'hexagonal', 'FDQSHI', 0.0319, -1.3698, -2.9703, -3.6057, -4.6012, -6.7057, 0.8025, 1.0035, 0.9024, 0.8348, 1.2400, 1.0749, 5, 51, 53],", + " ['Cd_O_I', 'hexagonal', 'FDQSHI', 1.4516, -2.8068, -2.9703, -5.6570, -9.0190, -6.7057, 1.2355, 0.4608, 0.9024, 1.8040, 0.4333, 1.0749, 48, 8, 53],", + " ['Cd_S_I', 'hexagonal', 'FDQSHI', 1.4516, -2.5741, -2.9703, -5.6570, -6.9810, -6.7057, 1.2355, 0.7473, 0.9024, 1.8040, 0.8493, 1.0749, 48, 16, 53],", + " ['Cd_Se_I', 'hexagonal', 'FDQSHI', 1.4516, -2.4179, -2.9703, -5.6570, -6.3811, -6.7057, 1.2355, 0.7997, 0.9024, 1.8040, 0.9578, 1.0749, 48, 34, 53],", + " ['Ga_As_I', 'hexagonal', 'FDQSHI', 0.0668, -1.5202, -2.9703, -2.6553, -5.1007, -6.7057, 1.0027, 0.8558, 0.9024, 1.3440, 1.0507, 1.0749, 31, 33, 53],", + " ['Ga_P_I', 'hexagonal', 'FDQSHI', 0.0668, -1.5811, -2.9703, -2.6553, -5.4891, -6.7057, 1.0027, 0.8336, 0.9024, 1.3440, 0.9712, 1.0749, 31, 15, 53],", + " ['Hg_S_I', 'hexagonal', 'FDQSHI', 1.2734, -2.5741, -2.9703, -6.8080, -6.9810, -6.7057, 1.1675, 0.7473, 0.9024, 1.8734, 0.8493, 1.0749, 80, 16, 53],", + " ['Hg_Se_I', 'hexagonal', 'FDQSHI', 1.2734, -2.4179, -2.9703, -6.8080, -6.3811, -6.7057, 1.1675, 0.7997, 0.9024, 1.8734, 0.9578, 1.0749, 80, 34, 53],", + " ['In_As_I', 'hexagonal', 'FDQSHI', -0.1615, -1.5202, -2.9703, -2.7148, -5.1007, -6.7057, 1.1407, 0.8558, 0.9024, 1.5133, 1.0507, 1.0749, 49, 33, 53],", + " ['Si_Ge_I', 'hexagonal', 'FDQSHI', -0.7975, -0.6580, -2.9703, -4.0707, -4.0179, -6.7057, 0.9466, 0.9220, 0.9024, 1.1405, 1.1721, 1.0749, 14, 32, 53],", + " ['Si_Sn_I', 'hexagonal', 'FDQSHI', -0.7975, -0.6953, -2.9703, -4.0707, -3.9778, -6.7057, 0.9466, 1.0660, 0.9024, 1.1405, 1.3554, 1.0749, 14, 50, 53],", + " ['Tl_P_I', 'hexagonal', 'FDQSHI', -0.3652, -1.5811, -2.9703, -2.9548, -5.4891, -6.7057, 1.0974, 0.8336, 0.9024, 1.5446, 0.9712, 1.0749, 81, 15, 53],", + " ['Zn_S_I', 'hexagonal', 'FDQSHI', 1.9330, -2.5741, -2.9703, -5.9772, -6.9810, -6.7057, 1.1068, 0.7473, 0.9024, 1.6435, 0.8493, 1.0749, 30, 16, 53],", + " ['Zn_Se_I', 'hexagonal', 'FDQSHI', 1.9330, -2.4179, -2.9703, -5.9772, -6.3811, -6.7057, 1.1068, 0.7997, 0.9024, 1.6435, 0.9578, 1.0749, 30, 34, 53],", + " ['C_Sn_I', 'hexagonal', 'FDQSHI', -0.7084, -0.6953, -2.9703, -5.2827, -3.9778, -6.7057, 0.6418, 1.0660, 0.9024, 0.6367, 1.3554, 1.0749, 6, 50, 53]]" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "pluginName": "IPython", + "shellId": "4AC020F9755C4B3F80068B424D53D305", + "elapsedTime": 2651 + }, + "evaluatorReader": true, + "lineCount": 160, + "tags": "calc_cell" + }, + { + "id": "codeiig1qD", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "### Setting data", + "import pandas as pd", + "df = pd.DataFrame(data[1:], columns=data[0])", + "", + "# get selected_feature_list", + "atomic_features = ['EA', 'Eh', 'rs', 'rp', 'Z']", + "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)'])", + " else:", + " selected_feature_list.append(f) ", + "", + "# reference units/ dimensions", + "f_lists_by_units = [['EA(A)', 'EA(B)', 'EA(C)'],", + " ['Eh(A)', 'Eh(B)', 'Eh(C)'],", + " ['rs(A)', 'rs(B)', 'rs(C)', 'rp(A)', 'rp(B)', 'rp(C)'],", + " ['Z(A)', 'Z(B)', 'Z(C)']]", + "f_lists_by_units_flat = [b for a in f_lists_by_units for b in a]", + "", + "# set unit_classes", + "", + "feature_unit_classes = ['no_unit' if f not in f_lists_by_units_flat else [i_class for i_class, dimension_group in enumerate(f_lists_by_units) if f in dimension_group][0] for f in selected_feature_list]", + "", + "# 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 ]" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "Hidden", + "pluginName": "IPython", + "shellId": "4AC020F9755C4B3F80068B424D53D305", + "height": 91, + "elapsedTime": 591 + }, + "evaluatorReader": true, + "lineCount": 28, + "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": "4AC020F9755C4B3F80068B424D53D305", + "elapsedTime": 316, + "selectedType": "Hidden" + }, + "evaluatorReader": true, + "lineCount": 28, + "initialization": true + }, + { + "id": "codeiQ8ElK", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "from nomad_sim.sis import SIS", + "import random", + "from time import time", + "import os", + "import string", + "", + "try:", + " IP = os.environ['OPENMPIHOST'] ", + " PORT = int(os.environ['OPENMPIPORT'])", + "except:", + " IP = '130.183.207.104'", + " PORT = 32768", + "random_name = 'AA_'+''.join(random.SystemRandom().choice(string.ascii_uppercase + string.digits) for _ in range(20))", + "", + "### Settings", + "", + "# 1) Local paths", + "Local_paths = {", + " 'local_path' : '/home/beaker/',", + " 'SIS_input_folder_name' : random_name,", + "}", + "# 2) for ssh connection", + "Remote_run = {", + " 'mpi_command':'mpirun -np 24',", + " 'remote_path' : '/home/tutorial/',", + " 'SIS_code_path' : '/home/tutorial/src/',", + " 'hostname' : IP,", + " 'port' : PORT,", + " 'username' : 'tutorial',", + " 'key_file' : \"/home/keys/Kucn93hf1F0F38aypq5fD63n7XhDyOP0\"", + "}", + "# 3) SIS parameters", + "SIS_parameters = {", + " 'rung' : int(beaker.n_comb),", + " 'opset' : beaker.allowed_operations,", + " '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}", + "", + "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))", + "", + "" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "Results", + "pluginName": "IPython", + "shellId": "4AC020F9755C4B3F80068B424D53D305", + "height": 84, + "elapsedTime": 1071 + }, + "evaluatorReader": true, + "lineCount": 48, + "tags": "calc_cell" + }, + { + "id": "code3TeLgG", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "#start calc", + "sis.start()", + "#print \"Time\",time()-t1" + ], + "hidden": true + }, + "output": { + "selectedType": "Hidden", + "pluginName": "IPython", + "shellId": "4AC020F9755C4B3F80068B424D53D305", + "elapsedTime": 11337, + "state": {}, + "height": 88 + }, + "evaluatorReader": true, + "lineCount": 3, + "tags": "calc_cell" + }, + { + "id": "codeCOmP3p", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "results = sis.get_results()", + "Des, D_selected, overlap = results[-1]", + "print \"INFO: Identified descriptor: %s, %s\" %(Des[0], Des[1])", + "print \"INFO: Number of samples in the overlap region: %s\" %overlap" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "Results", + "pluginName": "IPython", + "shellId": "4AC020F9755C4B3F80068B424D53D305", + "height": 131, + "elapsedTime": 5122 + }, + "evaluatorReader": true, + "lineCount": 4, + "tags": "calc_cell" + }, + { + "id": "code6Zind4", + "type": "code", + "evaluator": "IPython", + "input": { + "body": [ + "import hashlib", + "import itertools", + "from bokeh.util.browser import view", + "from nomad_sim.viewer import Viewer", + "from nomad_sim.utils_crystals import create_supercell", + "from nomad_sim.nomad_structures import NOMADStructure", + "import __builtin__", + "__builtin__.isBeaker = True", + "", + "", + "", + "# parameters for the nomad viewer", + "target_list = list(P)", + "chemical_formula_list = df['compound'].tolist()", + "crystal_structure_list = df['structure'].tolist()", + "x_list, y_list = D_selected.transpose().tolist()", + "x_axis_label, y_axis_label = Des", + "legend_title='QSH/trivial insulators'", + "target_name='QSH/trivial insulators'", + "plot_title = 'SISSO(L0) structure map'", + "tmp_folder='/home/beaker/.beaker/v1/web/tmp/'", + "parameter_list = selected_feature_list+[beaker.allowed_operations]+[[beaker.n_comb, beaker.n_sis]]", + "name_html_page = hashlib.sha224(str(parameter_list)).hexdigest()[:16]", + "beaker.viewer_result_5_strucs = name_html_page", + "with open(tmp_folder+'output.log', 'w') as f:", + " f.write(\"SETTINGS\\nPrimary features: %s \\nAllowed operations : %s\\nNumber of iterations for the construction for the feature space: %s\\nNumber of collected features per SIS iteration: %s\\n\\nOUTPUT\\nDescriptor: %s,%s \\nNumber of samples in the overlap region: %s\" ", + " %(selected_feature_list, beaker.allowed_operations, beaker.n_comb, beaker.n_sis, x_axis_label, y_axis_label, overlap))", + "", + "", + "# plot", + "viewer = Viewer(name=name_html_page)", + "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_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,", + " tmp_folder=tmp_folder)" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "Results", + "pluginName": "IPython", + "shellId": "4AC020F9755C4B3F80068B424D53D305", + "height": 61, + "elapsedTime": 1687 + }, + "evaluatorReader": true, + "lineCount": 39, + "tags": "calc_cell" + }, + { + "id": "codeTOpMsj", + "type": "code", + "evaluator": "JavaScript", + "input": { + "body": [ + "var result_link = '/user/tmp/' + beaker.viewer_result_5_strucs + '.html';", + "beaker.view_result(result_link);" + ], + "hidden": true + }, + "output": { + "state": {}, + "selectedType": "BeakerDisplay", + "pluginName": "JavaScript", + "height": 88, + "elapsedTime": 28 + }, + "evaluatorReader": true, + "lineCount": 2, + "tags": "calc_cell" + } + ], + "namespace": { + "selected_feature_list": [ + "EA", + "Eh", + "rs", + "rp", + "Z" + ], + "allowed_operations": [ + "+", + "-", + "|-|", + "*", + "/", + "^-1", + "^2", + "^3", + "sqrt", + "exp", + "log" + ], + "max_dim": null, + "ncomb": "1", + "n_sis": "10", + "n_comb": "2", + "viewer_result": "6edb65b9776deeb2", + "structures_diff": null, + "units": null, + "viewer_result_5_strucs": "c9d9e53485326f4e" + }, + "locked": true +} -- GitLab