{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Inhomogeneous Defect Distribution in Mixed-Polytype Metal Halide Perovskites" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "https://pubs.acs.org/doi/10.1021/acsenergylett.0c01207 https://www.nature.com/articles/s41563-020-0629-4.pdf\n", "\n", "* Recent research highlights mixed combination of corner-sharing (cubic) and face-sharing (hexagonal) octahedra can give rise to a variety of hexagonal perovskite derivatives able to accommodate ionic vacancies. \n", "* Ionic conduction properties are linked to the distinct disordered crystal structure. \n", "* Therefore, the crystal structure plays a pivotal role in defining the ionic conduction properties. " ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Part-1 : Calculate each 3C and 2H defect formation energy (CsPBI$_3$)\n", ">All calculations are followed by `Quick-start guide for first-principles modelling of point defects incrystalline materials` (https://iopscience.iop.org/article/10.1088/2515-7655/aba081)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### 1. Raw defect formation energy\n", "### Generate entirely cubic (3C) and hexagonal (2H) CsPbI$_3$ structure\n", "* This is expected to compare in which environment defect likely to appear and understand their hopping progress.\n", "\n", "* Polytype_ Structure generator https://github.com/WMD-group/polytype (https://github.com/WMD-group/polytype/tree/master/Structure_collections)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Doped(https://github.com/kavanase/doped)\n", "### Generate Iodine vacancy \n", ">This is a (mid-development) Python package for managing solid-state defect calculations, geared toward VASP. Much of it is a modified version of the excellent PyCDT.\n", "See this link for the original PyCDT paper.\n", "Defect formation energy plots are templated from AIDE and follow the aesthetics philosopy of sumo, both developed by the dynamic duo Adam Jackson and Alex Ganose." ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "slideshow": { "slide_type": "slide" } }, "outputs": [], "source": [ "import pymatgen as mg\n", "from doped import vasp_input\n", "from doped.pycdt.core.defectsmaker import ChargedDefectsStructures\n", "from pymatgen.core.structure import Structure\n", "import numpy as np\n", "from pymatgen.analysis.defects.generators import VacancyGenerator\n", "from pymatgen.symmetry.analyzer import SpacegroupAnalyzer" ] }, { "cell_type": "markdown", "metadata": { "slideshow": { "slide_type": "slide" } }, "source": [ "### Read supercell POSCAR (entirely cubic (3C))" ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "slideshow": { "slide_type": "slide" } }, "outputs": [], "source": [ "#Option 1_Read from materials project\n", "\n", "# with MPRester() as mp:\n", "# bulk_structure = mp.get_structure_by_material_id('mp-661') #AlN wurtzite structure \n", "\n", "# Option 2_From POSCAR \n", "perfect_supercell = Structure.from_file(\"/Path/\") \n", "\n", "# from pymatgen.io.vasp import Poscar\n", "# poscar = Poscar.from_file(\"/Path/.vasp\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Make vacancy defect(possible defect sites)" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "Setting up defects...\n", "\n", "Number of jobs created:\n", " bulk = 1\n", " vacancies:\n", " vac_1_Cs = 3 with site multiplicity 48\n", " vac_2_Pb = 5 with site multiplicity 48\n", " vac_3_I = 3 with site multiplicity 144\n", " substitutions:\n", "Total (non dielectric) jobs created = 12\n", "\n" ] } ], "source": [ "# Note that we've modified PyCDT's ChargedDefectStructures, so that it uses Voronoi interstitial generation\n", "# algorithm (crashes with the other, default algorithm...)\n", "# and got rid of the deprecated str2unicode function. We've also removed \"Voronoi\" and \"mult_XX\" from the\n", "# interstitial name (too much crap in the names...)\n", "def_structs = ChargedDefectsStructures(\n", " perfect_supercell,\n", " cellmax=perfect_supercell.num_sites, # As a dictionary\n", " # max_min_oxi for bulk elements only unfortunately (not substitutions)\n", " antisites_flag=False,\n", " max_min_oxi=None,\n", " include_interstitials=False\n", ")\n" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [], "source": [ "vacancies_only = {'vacancies': [val for val in def_structs.defects['vacancies']]}" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Vavancy POSCAR" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'vacancies': [{'name': 'vac_1_Cs',\n", " 'unique_site': PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000],\n", " 'bulk_supercell_site': PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000],\n", " 'defect_type': 'vacancy',\n", " 'site_specie': 'Cs',\n", " 'site_multiplicity': 48,\n", " 'supercell': {'size': [1, 1, 1],\n", " 'structure': Structure Summary\n", " Lattice\n", " abc : 16.824716568 16.824716568023042 45.5567970276\n", " angles : 90.0 90.0 59.999996185342084\n", " volume : 11168.100436063269\n", " A : 16.824716568 0.0 0.0\n", " B : 8.4123592541 14.5706313993 0.0\n", " C : 0.0 0.0 45.5567970276\n", " PeriodicSite: Cs (4.2062, 7.2853, 0.0000) [0.0000, 0.5000, 0.0000]\n", " PeriodicSite: Cs (8.4124, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000]\n", " PeriodicSite: Cs (12.6185, 7.2853, 0.0000) [0.5000, 0.5000, 0.0000]\n", " PeriodicSite: Cs (0.0000, 0.0000, 7.5928) [0.0000, 0.0000, 0.1667]\n", " PeriodicSite: Cs (4.2062, 7.2853, 7.5928) [0.0000, 0.5000, 0.1667]\n", " PeriodicSite: Cs (8.4124, 0.0000, 7.5928) [0.5000, 0.0000, 0.1667]\n", " PeriodicSite: Cs (12.6185, 7.2853, 7.5928) [0.5000, 0.5000, 0.1667]\n", " PeriodicSite: Cs (0.0000, 0.0000, 15.1856) [0.0000, 0.0000, 0.3333]\n", " PeriodicSite: Cs (4.2062, 7.2853, 15.1856) [0.0000, 0.5000, 0.3333]\n", " PeriodicSite: Cs (8.4124, 0.0000, 15.1856) [0.5000, 0.0000, 0.3333]\n", " PeriodicSite: Cs (12.6185, 7.2853, 15.1856) [0.5000, 0.5000, 0.3333]\n", " PeriodicSite: Cs (0.0000, 0.0000, 22.7784) [0.0000, 0.0000, 0.5000]\n", " PeriodicSite: Cs (4.2062, 7.2853, 22.7784) [0.0000, 0.5000, 0.5000]\n", " PeriodicSite: Cs (8.4124, 0.0000, 22.7784) [0.5000, 0.0000, 0.5000]\n", " PeriodicSite: Cs (12.6185, 7.2853, 22.7784) [0.5000, 0.5000, 0.5000]\n", " PeriodicSite: Cs (0.0000, 0.0000, 30.3712) [0.0000, 0.0000, 0.6667]\n", " PeriodicSite: Cs (4.2062, 7.2853, 30.3712) [0.0000, 0.5000, 0.6667]\n", " PeriodicSite: Cs (8.4124, 0.0000, 30.3712) [0.5000, 0.0000, 0.6667]\n", " PeriodicSite: Cs (12.6185, 7.2853, 30.3712) [0.5000, 0.5000, 0.6667]\n", " PeriodicSite: Cs (0.0000, 0.0000, 37.9640) [0.0000, 0.0000, 0.8333]\n", " PeriodicSite: Cs (4.2062, 7.2853, 37.9640) [0.0000, 0.5000, 0.8333]\n", " PeriodicSite: Cs (8.4124, 0.0000, 37.9640) [0.5000, 0.0000, 0.8333]\n", " PeriodicSite: Cs (12.6185, 7.2853, 37.9640) [0.5000, 0.5000, 0.8333]\n", " PeriodicSite: Cs (4.2062, 2.4284, 3.7964) [0.1667, 0.1667, 0.0833]\n", " PeriodicSite: Cs (8.4124, 9.7138, 3.7964) [0.1667, 0.6667, 0.0833]\n", " PeriodicSite: Cs (12.6185, 2.4284, 3.7964) [0.6667, 0.1667, 0.0833]\n", " PeriodicSite: Cs (16.8247, 9.7138, 3.7964) [0.6667, 0.6667, 0.0833]\n", " PeriodicSite: Cs (4.2062, 2.4284, 11.3892) [0.1667, 0.1667, 0.2500]\n", " PeriodicSite: Cs (8.4124, 9.7138, 11.3892) [0.1667, 0.6667, 0.2500]\n", " PeriodicSite: Cs (12.6185, 2.4284, 11.3892) [0.6667, 0.1667, 0.2500]\n", " PeriodicSite: Cs (16.8247, 9.7138, 11.3892) [0.6667, 0.6667, 0.2500]\n", " PeriodicSite: Cs (4.2062, 2.4284, 18.9820) [0.1667, 0.1667, 0.4167]\n", " PeriodicSite: Cs (8.4124, 9.7138, 18.9820) [0.1667, 0.6667, 0.4167]\n", " PeriodicSite: Cs (12.6185, 2.4284, 18.9820) [0.6667, 0.1667, 0.4167]\n", " PeriodicSite: Cs (16.8247, 9.7138, 18.9820) [0.6667, 0.6667, 0.4167]\n", " PeriodicSite: Cs (4.2062, 2.4284, 26.5748) [0.1667, 0.1667, 0.5833]\n", " PeriodicSite: Cs (8.4124, 9.7138, 26.5748) [0.1667, 0.6667, 0.5833]\n", " PeriodicSite: Cs (12.6185, 2.4284, 26.5748) [0.6667, 0.1667, 0.5833]\n", " PeriodicSite: Cs (16.8247, 9.7138, 26.5748) [0.6667, 0.6667, 0.5833]\n", " PeriodicSite: Cs (4.2062, 2.4284, 34.1676) [0.1667, 0.1667, 0.7500]\n", " PeriodicSite: Cs (8.4124, 9.7138, 34.1676) [0.1667, 0.6667, 0.7500]\n", " PeriodicSite: Cs (12.6185, 2.4284, 34.1676) [0.6667, 0.1667, 0.7500]\n", " PeriodicSite: Cs (16.8247, 9.7138, 34.1676) [0.6667, 0.6667, 0.7500]\n", " PeriodicSite: Cs (4.2062, 2.4284, 41.7604) [0.1667, 0.1667, 0.9167]\n", " PeriodicSite: Cs (8.4124, 9.7138, 41.7604) [0.1667, 0.6667, 0.9167]\n", " PeriodicSite: Cs (12.6185, 2.4284, 41.7604) [0.6667, 0.1667, 0.9167]\n", " PeriodicSite: Cs (16.8247, 9.7138, 41.7604) [0.6667, 0.6667, 0.9167]\n", " PeriodicSite: Pb (8.4124, 4.8569, 1.8982) [0.3333, 0.3333, 0.0417]\n", " PeriodicSite: Pb (12.6185, 12.1422, 1.8982) [0.3333, 0.8333, 0.0417]\n", " PeriodicSite: Pb (16.8247, 4.8569, 1.8982) [0.8333, 0.3333, 0.0417]\n", " PeriodicSite: Pb (21.0309, 12.1422, 1.8982) [0.8333, 0.8333, 0.0417]\n", " PeriodicSite: Pb (8.4124, 4.8569, 9.4910) [0.3333, 0.3333, 0.2083]\n", " PeriodicSite: Pb (12.6185, 12.1422, 9.4910) [0.3333, 0.8333, 0.2083]\n", " PeriodicSite: Pb (16.8247, 4.8569, 9.4910) [0.8333, 0.3333, 0.2083]\n", " PeriodicSite: Pb (21.0309, 12.1422, 9.4910) [0.8333, 0.8333, 0.2083]\n", " PeriodicSite: Pb (8.4124, 4.8569, 17.0838) [0.3333, 0.3333, 0.3750]\n", " PeriodicSite: Pb (12.6185, 12.1422, 17.0838) [0.3333, 0.8333, 0.3750]\n", " PeriodicSite: Pb (16.8247, 4.8569, 17.0838) [0.8333, 0.3333, 0.3750]\n", " PeriodicSite: Pb (21.0309, 12.1422, 17.0838) [0.8333, 0.8333, 0.3750]\n", " PeriodicSite: Pb (8.4124, 4.8569, 24.6766) [0.3333, 0.3333, 0.5417]\n", " PeriodicSite: Pb (12.6185, 12.1422, 24.6766) [0.3333, 0.8333, 0.5417]\n", " PeriodicSite: Pb (16.8247, 4.8569, 24.6766) [0.8333, 0.3333, 0.5417]\n", " PeriodicSite: Pb (21.0309, 12.1422, 24.6766) [0.8333, 0.8333, 0.5417]\n", " PeriodicSite: Pb (8.4124, 4.8569, 32.2694) [0.3333, 0.3333, 0.7083]\n", " PeriodicSite: Pb (12.6185, 12.1422, 32.2694) [0.3333, 0.8333, 0.7083]\n", " PeriodicSite: Pb (16.8247, 4.8569, 32.2694) [0.8333, 0.3333, 0.7083]\n", " PeriodicSite: Pb (21.0309, 12.1422, 32.2694) [0.8333, 0.8333, 0.7083]\n", " PeriodicSite: Pb (8.4124, 4.8569, 39.8622) [0.3333, 0.3333, 0.8750]\n", " PeriodicSite: Pb (12.6185, 12.1422, 39.8622) [0.3333, 0.8333, 0.8750]\n", " PeriodicSite: Pb (16.8247, 4.8569, 39.8622) [0.8333, 0.3333, 0.8750]\n", " PeriodicSite: Pb (21.0309, 12.1422, 39.8622) [0.8333, 0.8333, 0.8750]\n", " PeriodicSite: Pb (8.4124, 4.8569, 5.6946) [0.3333, 0.3333, 0.1250]\n", " PeriodicSite: Pb (12.6185, 12.1422, 5.6946) [0.3333, 0.8333, 0.1250]\n", " PeriodicSite: Pb (16.8247, 4.8569, 5.6946) [0.8333, 0.3333, 0.1250]\n", " PeriodicSite: Pb (21.0309, 12.1422, 5.6946) [0.8333, 0.8333, 0.1250]\n", " PeriodicSite: Pb (8.4124, 4.8569, 13.2874) [0.3333, 0.3333, 0.2917]\n", " PeriodicSite: Pb (12.6185, 12.1422, 13.2874) [0.3333, 0.8333, 0.2917]\n", " PeriodicSite: Pb (16.8247, 4.8569, 13.2874) [0.8333, 0.3333, 0.2917]\n", " PeriodicSite: Pb (21.0309, 12.1422, 13.2874) [0.8333, 0.8333, 0.2917]\n", " PeriodicSite: Pb (8.4124, 4.8569, 20.8802) [0.3333, 0.3333, 0.4583]\n", " PeriodicSite: Pb (12.6185, 12.1422, 20.8802) [0.3333, 0.8333, 0.4583]\n", " PeriodicSite: Pb (16.8247, 4.8569, 20.8802) [0.8333, 0.3333, 0.4583]\n", " PeriodicSite: Pb (21.0309, 12.1422, 20.8802) [0.8333, 0.8333, 0.4583]\n", " PeriodicSite: Pb (8.4124, 4.8569, 28.4730) [0.3333, 0.3333, 0.6250]\n", " PeriodicSite: Pb (12.6185, 12.1422, 28.4730) [0.3333, 0.8333, 0.6250]\n", " PeriodicSite: Pb (16.8247, 4.8569, 28.4730) [0.8333, 0.3333, 0.6250]\n", " PeriodicSite: Pb (21.0309, 12.1422, 28.4730) [0.8333, 0.8333, 0.6250]\n", " PeriodicSite: Pb (8.4124, 4.8569, 36.0658) [0.3333, 0.3333, 0.7917]\n", " PeriodicSite: Pb (12.6185, 12.1422, 36.0658) [0.3333, 0.8333, 0.7917]\n", " PeriodicSite: Pb (16.8247, 4.8569, 36.0658) [0.8333, 0.3333, 0.7917]\n", " PeriodicSite: Pb (21.0309, 12.1422, 36.0658) [0.8333, 0.8333, 0.7917]\n", " PeriodicSite: Pb (8.4124, 4.8569, 43.6586) [0.3333, 0.3333, 0.9583]\n", " PeriodicSite: Pb (12.6185, 12.1422, 43.6586) [0.3333, 0.8333, 0.9583]\n", " PeriodicSite: Pb (16.8247, 4.8569, 43.6586) [0.8333, 0.3333, 0.9583]\n", " PeriodicSite: Pb (21.0309, 12.1422, 43.6586) [0.8333, 0.8333, 0.9583]\n", " PeriodicSite: I (4.2062, 0.1345, 0.0000) [0.2454, 0.0092, 0.0000]\n", " PeriodicSite: I (8.4124, 7.4199, 0.0000) [0.2454, 0.5092, 0.0000]\n", " PeriodicSite: I (12.6185, 0.1345, 0.0000) [0.7454, 0.0092, 0.0000]\n", " PeriodicSite: I (16.8247, 7.4199, 0.0000) [0.7454, 0.5092, 0.0000]\n", " PeriodicSite: I (4.2062, 0.1345, 7.5928) [0.2454, 0.0092, 0.1667]\n", " PeriodicSite: I (8.4124, 7.4199, 7.5928) [0.2454, 0.5092, 0.1667]\n", " PeriodicSite: I (12.6185, 0.1345, 7.5928) [0.7454, 0.0092, 0.1667]\n", " PeriodicSite: I (16.8247, 7.4199, 7.5928) [0.7454, 0.5092, 0.1667]\n", " PeriodicSite: I (4.2062, 0.1345, 15.1856) [0.2454, 0.0092, 0.3333]\n", " PeriodicSite: I (8.4124, 7.4199, 15.1856) [0.2454, 0.5092, 0.3333]\n", " PeriodicSite: I (12.6185, 0.1345, 15.1856) [0.7454, 0.0092, 0.3333]\n", " PeriodicSite: I (16.8247, 7.4199, 15.1856) [0.7454, 0.5092, 0.3333]\n", " PeriodicSite: I (4.2062, 0.1345, 22.7784) [0.2454, 0.0092, 0.5000]\n", " PeriodicSite: I (8.4124, 7.4199, 22.7784) [0.2454, 0.5092, 0.5000]\n", " PeriodicSite: I (12.6185, 0.1345, 22.7784) [0.7454, 0.0092, 0.5000]\n", " PeriodicSite: I (16.8247, 7.4199, 22.7784) [0.7454, 0.5092, 0.5000]\n", " PeriodicSite: I (4.2062, 0.1345, 30.3712) [0.2454, 0.0092, 0.6667]\n", " PeriodicSite: I (8.4124, 7.4199, 30.3712) [0.2454, 0.5092, 0.6667]\n", " PeriodicSite: I (12.6185, 0.1345, 30.3712) [0.7454, 0.0092, 0.6667]\n", " PeriodicSite: I (16.8247, 7.4199, 30.3712) [0.7454, 0.5092, 0.6667]\n", " PeriodicSite: I (4.2062, 0.1345, 37.9640) [0.2454, 0.0092, 0.8333]\n", " PeriodicSite: I (8.4124, 7.4199, 37.9640) [0.2454, 0.5092, 0.8333]\n", " PeriodicSite: I (12.6185, 0.1345, 37.9640) [0.7454, 0.0092, 0.8333]\n", " PeriodicSite: I (16.8247, 7.4199, 37.9640) [0.7454, 0.5092, 0.8333]\n", " PeriodicSite: I (8.4124, 2.2939, 3.7964) [0.4213, 0.1574, 0.0833]\n", " PeriodicSite: I (12.6185, 9.5792, 3.7964) [0.4213, 0.6574, 0.0833]\n", " PeriodicSite: I (16.8247, 2.2939, 3.7964) [0.9213, 0.1574, 0.0833]\n", " PeriodicSite: I (21.0309, 9.5792, 3.7964) [0.9213, 0.6574, 0.0833]\n", " PeriodicSite: I (8.4124, 2.2939, 11.3892) [0.4213, 0.1574, 0.2500]\n", " PeriodicSite: I (12.6185, 9.5792, 11.3892) [0.4213, 0.6574, 0.2500]\n", " PeriodicSite: I (16.8247, 2.2939, 11.3892) [0.9213, 0.1574, 0.2500]\n", " PeriodicSite: I (21.0309, 9.5792, 11.3892) [0.9213, 0.6574, 0.2500]\n", " PeriodicSite: I (8.4124, 2.2939, 18.9820) [0.4213, 0.1574, 0.4167]\n", " PeriodicSite: I (12.6185, 9.5792, 18.9820) [0.4213, 0.6574, 0.4167]\n", " PeriodicSite: I (16.8247, 2.2939, 18.9820) [0.9213, 0.1574, 0.4167]\n", " PeriodicSite: I (21.0309, 9.5792, 18.9820) [0.9213, 0.6574, 0.4167]\n", " PeriodicSite: I (8.4124, 2.2939, 26.5748) [0.4213, 0.1574, 0.5833]\n", " PeriodicSite: I (12.6185, 9.5792, 26.5748) [0.4213, 0.6574, 0.5833]\n", " PeriodicSite: I (16.8247, 2.2939, 26.5748) [0.9213, 0.1574, 0.5833]\n", " PeriodicSite: I (21.0309, 9.5792, 26.5748) [0.9213, 0.6574, 0.5833]\n", " PeriodicSite: I (8.4124, 2.2939, 34.1676) [0.4213, 0.1574, 0.7500]\n", " PeriodicSite: I (12.6185, 9.5792, 34.1676) [0.4213, 0.6574, 0.7500]\n", " PeriodicSite: I (16.8247, 2.2939, 34.1676) [0.9213, 0.1574, 0.7500]\n", " PeriodicSite: I (21.0309, 9.5792, 34.1676) [0.9213, 0.6574, 0.7500]\n", " PeriodicSite: I (8.4124, 2.2939, 41.7604) [0.4213, 0.1574, 0.9167]\n", " PeriodicSite: I (12.6185, 9.5792, 41.7604) [0.4213, 0.6574, 0.9167]\n", " PeriodicSite: I (16.8247, 2.2939, 41.7604) [0.9213, 0.1574, 0.9167]\n", " PeriodicSite: I (21.0309, 9.5792, 41.7604) [0.9213, 0.6574, 0.9167]\n", " PeriodicSite: I (2.2196, 3.5754, 0.0000) [0.0092, 0.2454, 0.0000]\n", " PeriodicSite: I (6.4258, 10.8607, 0.0000) [0.0092, 0.7454, 0.0000]\n", " PeriodicSite: I (10.6320, 3.5754, 0.0000) [0.5092, 0.2454, 0.0000]\n", " PeriodicSite: I (14.8381, 10.8607, 0.0000) [0.5092, 0.7454, 0.0000]\n", " PeriodicSite: I (2.2196, 3.5754, 7.5928) [0.0092, 0.2454, 0.1667]\n", " PeriodicSite: I (6.4258, 10.8607, 7.5928) [0.0092, 0.7454, 0.1667]\n", " PeriodicSite: I (10.6320, 3.5754, 7.5928) [0.5092, 0.2454, 0.1667]\n", " PeriodicSite: I (14.8381, 10.8607, 7.5928) [0.5092, 0.7454, 0.1667]\n", " PeriodicSite: I (2.2196, 3.5754, 15.1856) [0.0092, 0.2454, 0.3333]\n", " PeriodicSite: I (6.4258, 10.8607, 15.1856) [0.0092, 0.7454, 0.3333]\n", " PeriodicSite: I (10.6320, 3.5754, 15.1856) [0.5092, 0.2454, 0.3333]\n", " PeriodicSite: I (14.8381, 10.8607, 15.1856) [0.5092, 0.7454, 0.3333]\n", " PeriodicSite: I (2.2196, 3.5754, 22.7784) [0.0092, 0.2454, 0.5000]\n", " PeriodicSite: I (6.4258, 10.8607, 22.7784) [0.0092, 0.7454, 0.5000]\n", " PeriodicSite: I (10.6320, 3.5754, 22.7784) [0.5092, 0.2454, 0.5000]\n", " PeriodicSite: I (14.8381, 10.8607, 22.7784) [0.5092, 0.7454, 0.5000]\n", " PeriodicSite: I (2.2196, 3.5754, 30.3712) [0.0092, 0.2454, 0.6667]\n", " PeriodicSite: I (6.4258, 10.8607, 30.3712) [0.0092, 0.7454, 0.6667]\n", " PeriodicSite: I (10.6320, 3.5754, 30.3712) [0.5092, 0.2454, 0.6667]\n", " PeriodicSite: I (14.8381, 10.8607, 30.3712) [0.5092, 0.7454, 0.6667]\n", " PeriodicSite: I (2.2196, 3.5754, 37.9640) [0.0092, 0.2454, 0.8333]\n", " PeriodicSite: I (6.4258, 10.8607, 37.9640) [0.0092, 0.7454, 0.8333]\n", " PeriodicSite: I (10.6320, 3.5754, 37.9640) [0.5092, 0.2454, 0.8333]\n", " PeriodicSite: I (14.8381, 10.8607, 37.9640) [0.5092, 0.7454, 0.8333]\n", " PeriodicSite: I (6.1928, 6.1384, 3.7964) [0.1574, 0.4213, 0.0833]\n", " PeriodicSite: I (10.3989, 13.4237, 3.7964) [0.1574, 0.9213, 0.0833]\n", " PeriodicSite: I (14.6051, 6.1384, 3.7964) [0.6574, 0.4213, 0.0833]\n", " PeriodicSite: I (18.8113, 13.4237, 3.7964) [0.6574, 0.9213, 0.0833]\n", " PeriodicSite: I (6.1928, 6.1384, 11.3892) [0.1574, 0.4213, 0.2500]\n", " PeriodicSite: I (10.3989, 13.4237, 11.3892) [0.1574, 0.9213, 0.2500]\n", " PeriodicSite: I (14.6051, 6.1384, 11.3892) [0.6574, 0.4213, 0.2500]\n", " PeriodicSite: I (18.8113, 13.4237, 11.3892) [0.6574, 0.9213, 0.2500]\n", " PeriodicSite: I (6.1928, 6.1384, 18.9820) [0.1574, 0.4213, 0.4167]\n", " PeriodicSite: I (10.3989, 13.4237, 18.9820) [0.1574, 0.9213, 0.4167]\n", " PeriodicSite: I (14.6051, 6.1384, 18.9820) [0.6574, 0.4213, 0.4167]\n", " PeriodicSite: I (18.8113, 13.4237, 18.9820) [0.6574, 0.9213, 0.4167]\n", " PeriodicSite: I (6.1928, 6.1384, 26.5748) [0.1574, 0.4213, 0.5833]\n", " PeriodicSite: I (10.3989, 13.4237, 26.5748) [0.1574, 0.9213, 0.5833]\n", " PeriodicSite: I (14.6051, 6.1384, 26.5748) [0.6574, 0.4213, 0.5833]\n", " PeriodicSite: I (18.8113, 13.4237, 26.5748) [0.6574, 0.9213, 0.5833]\n", " PeriodicSite: I (6.1928, 6.1384, 34.1676) [0.1574, 0.4213, 0.7500]\n", " PeriodicSite: I (10.3989, 13.4237, 34.1676) [0.1574, 0.9213, 0.7500]\n", " PeriodicSite: I (14.6051, 6.1384, 34.1676) [0.6574, 0.4213, 0.7500]\n", " PeriodicSite: I (18.8113, 13.4237, 34.1676) [0.6574, 0.9213, 0.7500]\n", " PeriodicSite: I (6.1928, 6.1384, 41.7604) [0.1574, 0.4213, 0.9167]\n", " PeriodicSite: I (10.3989, 13.4237, 41.7604) [0.1574, 0.9213, 0.9167]\n", " PeriodicSite: I (14.6051, 6.1384, 41.7604) [0.6574, 0.4213, 0.9167]\n", " PeriodicSite: I (18.8113, 13.4237, 41.7604) [0.6574, 0.9213, 0.9167]\n", " PeriodicSite: I (6.1928, 3.5754, 0.0000) [0.2454, 0.2454, 0.0000]\n", " PeriodicSite: I (10.3989, 10.8607, 0.0000) [0.2454, 0.7454, 0.0000]\n", " PeriodicSite: I (14.6051, 3.5754, 0.0000) [0.7454, 0.2454, 0.0000]\n", " PeriodicSite: I (18.8113, 10.8607, 0.0000) [0.7454, 0.7454, 0.0000]\n", " PeriodicSite: I (6.1928, 3.5754, 7.5928) [0.2454, 0.2454, 0.1667]\n", " PeriodicSite: I (10.3989, 10.8607, 7.5928) [0.2454, 0.7454, 0.1667]\n", " PeriodicSite: I (14.6051, 3.5754, 7.5928) [0.7454, 0.2454, 0.1667]\n", " PeriodicSite: I (18.8113, 10.8607, 7.5928) [0.7454, 0.7454, 0.1667]\n", " PeriodicSite: I (6.1928, 3.5754, 15.1856) [0.2454, 0.2454, 0.3333]\n", " PeriodicSite: I (10.3989, 10.8607, 15.1856) [0.2454, 0.7454, 0.3333]\n", " PeriodicSite: I (14.6051, 3.5754, 15.1856) [0.7454, 0.2454, 0.3333]\n", " PeriodicSite: I (18.8113, 10.8607, 15.1856) [0.7454, 0.7454, 0.3333]\n", " PeriodicSite: I (6.1928, 3.5754, 22.7784) [0.2454, 0.2454, 0.5000]\n", " PeriodicSite: I (10.3989, 10.8607, 22.7784) [0.2454, 0.7454, 0.5000]\n", " PeriodicSite: I (14.6051, 3.5754, 22.7784) [0.7454, 0.2454, 0.5000]\n", " PeriodicSite: I (18.8113, 10.8607, 22.7784) [0.7454, 0.7454, 0.5000]\n", " PeriodicSite: I (6.1928, 3.5754, 30.3712) [0.2454, 0.2454, 0.6667]\n", " PeriodicSite: I (10.3989, 10.8607, 30.3712) [0.2454, 0.7454, 0.6667]\n", " PeriodicSite: I (14.6051, 3.5754, 30.3712) [0.7454, 0.2454, 0.6667]\n", " PeriodicSite: I (18.8113, 10.8607, 30.3712) [0.7454, 0.7454, 0.6667]\n", " PeriodicSite: I (6.1928, 3.5754, 37.9640) [0.2454, 0.2454, 0.8333]\n", " PeriodicSite: I (10.3989, 10.8607, 37.9640) [0.2454, 0.7454, 0.8333]\n", " PeriodicSite: I (14.6051, 3.5754, 37.9640) [0.7454, 0.2454, 0.8333]\n", " PeriodicSite: I (18.8113, 10.8607, 37.9640) [0.7454, 0.7454, 0.8333]\n", " PeriodicSite: I (10.6320, 6.1384, 3.7964) [0.4213, 0.4213, 0.0833]\n", " PeriodicSite: I (14.8381, 13.4237, 3.7964) [0.4213, 0.9213, 0.0833]\n", " PeriodicSite: I (19.0443, 6.1384, 3.7964) [0.9213, 0.4213, 0.0833]\n", " PeriodicSite: I (23.2505, 13.4237, 3.7964) [0.9213, 0.9213, 0.0833]\n", " PeriodicSite: I (10.6320, 6.1384, 11.3892) [0.4213, 0.4213, 0.2500]\n", " PeriodicSite: I (14.8381, 13.4237, 11.3892) [0.4213, 0.9213, 0.2500]\n", " PeriodicSite: I (19.0443, 6.1384, 11.3892) [0.9213, 0.4213, 0.2500]\n", " PeriodicSite: I (23.2505, 13.4237, 11.3892) [0.9213, 0.9213, 0.2500]\n", " PeriodicSite: I (10.6320, 6.1384, 18.9820) [0.4213, 0.4213, 0.4167]\n", " PeriodicSite: I (14.8381, 13.4237, 18.9820) [0.4213, 0.9213, 0.4167]\n", " PeriodicSite: I (19.0443, 6.1384, 18.9820) [0.9213, 0.4213, 0.4167]\n", " PeriodicSite: I (23.2505, 13.4237, 18.9820) [0.9213, 0.9213, 0.4167]\n", " PeriodicSite: I (10.6320, 6.1384, 26.5748) [0.4213, 0.4213, 0.5833]\n", " PeriodicSite: I (14.8381, 13.4237, 26.5748) [0.4213, 0.9213, 0.5833]\n", " PeriodicSite: I (19.0443, 6.1384, 26.5748) [0.9213, 0.4213, 0.5833]\n", " PeriodicSite: I (23.2505, 13.4237, 26.5748) [0.9213, 0.9213, 0.5833]\n", " PeriodicSite: I (10.6320, 6.1384, 34.1676) [0.4213, 0.4213, 0.7500]\n", " PeriodicSite: I (14.8381, 13.4237, 34.1676) [0.4213, 0.9213, 0.7500]\n", " PeriodicSite: I (19.0443, 6.1384, 34.1676) [0.9213, 0.4213, 0.7500]\n", " PeriodicSite: I (23.2505, 13.4237, 34.1676) [0.9213, 0.9213, 0.7500]\n", " PeriodicSite: I (10.6320, 6.1384, 41.7604) [0.4213, 0.4213, 0.9167]\n", " PeriodicSite: I (14.8381, 13.4237, 41.7604) [0.4213, 0.9213, 0.9167]\n", " PeriodicSite: I (19.0443, 6.1384, 41.7604) [0.9213, 0.4213, 0.9167]\n", " PeriodicSite: I (23.2505, 13.4237, 41.7604) [0.9213, 0.9213, 0.9167]},\n", " 'charges': [-1, 0, 1],\n", " 'Possible_KV_Charge': -1},\n", " {'name': 'vac_2_Pb',\n", " 'unique_site': PeriodicSite: Pb (8.4124, 4.8569, 1.8982) [0.3333, 0.3333, 0.0417],\n", " 'bulk_supercell_site': PeriodicSite: Pb (8.4124, 4.8569, 1.8982) [0.3333, 0.3333, 0.0417],\n", " 'defect_type': 'vacancy',\n", " 'site_specie': 'Pb',\n", " 'site_multiplicity': 48,\n", " 'supercell': {'size': [1, 1, 1],\n", " 'structure': Structure Summary\n", " Lattice\n", " abc : 16.824716568 16.824716568023042 45.5567970276\n", " angles : 90.0 90.0 59.999996185342084\n", " volume : 11168.100436063269\n", " A : 16.824716568 0.0 0.0\n", " B : 8.4123592541 14.5706313993 0.0\n", " C : 0.0 0.0 45.5567970276\n", " PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000]\n", " PeriodicSite: Cs (4.2062, 7.2853, 0.0000) [0.0000, 0.5000, 0.0000]\n", " PeriodicSite: Cs (8.4124, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000]\n", " PeriodicSite: Cs (12.6185, 7.2853, 0.0000) [0.5000, 0.5000, 0.0000]\n", " PeriodicSite: Cs (0.0000, 0.0000, 7.5928) [0.0000, 0.0000, 0.1667]\n", " PeriodicSite: Cs (4.2062, 7.2853, 7.5928) [0.0000, 0.5000, 0.1667]\n", " PeriodicSite: Cs (8.4124, 0.0000, 7.5928) [0.5000, 0.0000, 0.1667]\n", " PeriodicSite: Cs (12.6185, 7.2853, 7.5928) [0.5000, 0.5000, 0.1667]\n", " PeriodicSite: Cs (0.0000, 0.0000, 15.1856) [0.0000, 0.0000, 0.3333]\n", " PeriodicSite: Cs (4.2062, 7.2853, 15.1856) [0.0000, 0.5000, 0.3333]\n", " PeriodicSite: Cs (8.4124, 0.0000, 15.1856) [0.5000, 0.0000, 0.3333]\n", " PeriodicSite: Cs (12.6185, 7.2853, 15.1856) [0.5000, 0.5000, 0.3333]\n", " PeriodicSite: Cs (0.0000, 0.0000, 22.7784) [0.0000, 0.0000, 0.5000]\n", " PeriodicSite: Cs (4.2062, 7.2853, 22.7784) [0.0000, 0.5000, 0.5000]\n", " PeriodicSite: Cs (8.4124, 0.0000, 22.7784) [0.5000, 0.0000, 0.5000]\n", " PeriodicSite: Cs (12.6185, 7.2853, 22.7784) [0.5000, 0.5000, 0.5000]\n", " PeriodicSite: Cs (0.0000, 0.0000, 30.3712) [0.0000, 0.0000, 0.6667]\n", " PeriodicSite: Cs (4.2062, 7.2853, 30.3712) [0.0000, 0.5000, 0.6667]\n", " PeriodicSite: Cs (8.4124, 0.0000, 30.3712) [0.5000, 0.0000, 0.6667]\n", " PeriodicSite: Cs (12.6185, 7.2853, 30.3712) [0.5000, 0.5000, 0.6667]\n", " PeriodicSite: Cs (0.0000, 0.0000, 37.9640) [0.0000, 0.0000, 0.8333]\n", " PeriodicSite: Cs (4.2062, 7.2853, 37.9640) [0.0000, 0.5000, 0.8333]\n", " PeriodicSite: Cs (8.4124, 0.0000, 37.9640) [0.5000, 0.0000, 0.8333]\n", " PeriodicSite: Cs (12.6185, 7.2853, 37.9640) [0.5000, 0.5000, 0.8333]\n", " PeriodicSite: Cs (4.2062, 2.4284, 3.7964) [0.1667, 0.1667, 0.0833]\n", " PeriodicSite: Cs (8.4124, 9.7138, 3.7964) [0.1667, 0.6667, 0.0833]\n", " PeriodicSite: Cs (12.6185, 2.4284, 3.7964) [0.6667, 0.1667, 0.0833]\n", " PeriodicSite: Cs (16.8247, 9.7138, 3.7964) [0.6667, 0.6667, 0.0833]\n", " PeriodicSite: Cs (4.2062, 2.4284, 11.3892) [0.1667, 0.1667, 0.2500]\n", " PeriodicSite: Cs (8.4124, 9.7138, 11.3892) [0.1667, 0.6667, 0.2500]\n", " PeriodicSite: Cs (12.6185, 2.4284, 11.3892) [0.6667, 0.1667, 0.2500]\n", " PeriodicSite: Cs (16.8247, 9.7138, 11.3892) [0.6667, 0.6667, 0.2500]\n", " PeriodicSite: Cs (4.2062, 2.4284, 18.9820) [0.1667, 0.1667, 0.4167]\n", " PeriodicSite: Cs (8.4124, 9.7138, 18.9820) [0.1667, 0.6667, 0.4167]\n", " PeriodicSite: Cs (12.6185, 2.4284, 18.9820) [0.6667, 0.1667, 0.4167]\n", " PeriodicSite: Cs (16.8247, 9.7138, 18.9820) [0.6667, 0.6667, 0.4167]\n", " PeriodicSite: Cs (4.2062, 2.4284, 26.5748) [0.1667, 0.1667, 0.5833]\n", " PeriodicSite: Cs (8.4124, 9.7138, 26.5748) [0.1667, 0.6667, 0.5833]\n", " PeriodicSite: Cs (12.6185, 2.4284, 26.5748) [0.6667, 0.1667, 0.5833]\n", " PeriodicSite: Cs (16.8247, 9.7138, 26.5748) [0.6667, 0.6667, 0.5833]\n", " PeriodicSite: Cs (4.2062, 2.4284, 34.1676) [0.1667, 0.1667, 0.7500]\n", " PeriodicSite: Cs (8.4124, 9.7138, 34.1676) [0.1667, 0.6667, 0.7500]\n", " PeriodicSite: Cs (12.6185, 2.4284, 34.1676) [0.6667, 0.1667, 0.7500]\n", " PeriodicSite: Cs (16.8247, 9.7138, 34.1676) [0.6667, 0.6667, 0.7500]\n", " PeriodicSite: Cs (4.2062, 2.4284, 41.7604) [0.1667, 0.1667, 0.9167]\n", " PeriodicSite: Cs (8.4124, 9.7138, 41.7604) [0.1667, 0.6667, 0.9167]\n", " PeriodicSite: Cs (12.6185, 2.4284, 41.7604) [0.6667, 0.1667, 0.9167]\n", " PeriodicSite: Cs (16.8247, 9.7138, 41.7604) [0.6667, 0.6667, 0.9167]\n", " PeriodicSite: Pb (12.6185, 12.1422, 1.8982) [0.3333, 0.8333, 0.0417]\n", " PeriodicSite: Pb (16.8247, 4.8569, 1.8982) [0.8333, 0.3333, 0.0417]\n", " PeriodicSite: Pb (21.0309, 12.1422, 1.8982) [0.8333, 0.8333, 0.0417]\n", " PeriodicSite: Pb (8.4124, 4.8569, 9.4910) [0.3333, 0.3333, 0.2083]\n", " PeriodicSite: Pb (12.6185, 12.1422, 9.4910) [0.3333, 0.8333, 0.2083]\n", " PeriodicSite: Pb (16.8247, 4.8569, 9.4910) [0.8333, 0.3333, 0.2083]\n", " PeriodicSite: Pb (21.0309, 12.1422, 9.4910) [0.8333, 0.8333, 0.2083]\n", " PeriodicSite: Pb (8.4124, 4.8569, 17.0838) [0.3333, 0.3333, 0.3750]\n", " PeriodicSite: Pb (12.6185, 12.1422, 17.0838) [0.3333, 0.8333, 0.3750]\n", " PeriodicSite: Pb (16.8247, 4.8569, 17.0838) [0.8333, 0.3333, 0.3750]\n", " PeriodicSite: Pb (21.0309, 12.1422, 17.0838) [0.8333, 0.8333, 0.3750]\n", " PeriodicSite: Pb (8.4124, 4.8569, 24.6766) [0.3333, 0.3333, 0.5417]\n", " PeriodicSite: Pb (12.6185, 12.1422, 24.6766) [0.3333, 0.8333, 0.5417]\n", " PeriodicSite: Pb (16.8247, 4.8569, 24.6766) [0.8333, 0.3333, 0.5417]\n", " PeriodicSite: Pb (21.0309, 12.1422, 24.6766) [0.8333, 0.8333, 0.5417]\n", " PeriodicSite: Pb (8.4124, 4.8569, 32.2694) [0.3333, 0.3333, 0.7083]\n", " PeriodicSite: Pb (12.6185, 12.1422, 32.2694) [0.3333, 0.8333, 0.7083]\n", " PeriodicSite: Pb (16.8247, 4.8569, 32.2694) [0.8333, 0.3333, 0.7083]\n", " PeriodicSite: Pb (21.0309, 12.1422, 32.2694) [0.8333, 0.8333, 0.7083]\n", " PeriodicSite: Pb (8.4124, 4.8569, 39.8622) [0.3333, 0.3333, 0.8750]\n", " PeriodicSite: Pb (12.6185, 12.1422, 39.8622) [0.3333, 0.8333, 0.8750]\n", " PeriodicSite: Pb (16.8247, 4.8569, 39.8622) [0.8333, 0.3333, 0.8750]\n", " PeriodicSite: Pb (21.0309, 12.1422, 39.8622) [0.8333, 0.8333, 0.8750]\n", " PeriodicSite: Pb (8.4124, 4.8569, 5.6946) [0.3333, 0.3333, 0.1250]\n", " PeriodicSite: Pb (12.6185, 12.1422, 5.6946) [0.3333, 0.8333, 0.1250]\n", " PeriodicSite: Pb (16.8247, 4.8569, 5.6946) [0.8333, 0.3333, 0.1250]\n", " PeriodicSite: Pb (21.0309, 12.1422, 5.6946) [0.8333, 0.8333, 0.1250]\n", " PeriodicSite: Pb (8.4124, 4.8569, 13.2874) [0.3333, 0.3333, 0.2917]\n", " PeriodicSite: Pb (12.6185, 12.1422, 13.2874) [0.3333, 0.8333, 0.2917]\n", " PeriodicSite: Pb (16.8247, 4.8569, 13.2874) [0.8333, 0.3333, 0.2917]\n", " PeriodicSite: Pb (21.0309, 12.1422, 13.2874) [0.8333, 0.8333, 0.2917]\n", " PeriodicSite: Pb (8.4124, 4.8569, 20.8802) [0.3333, 0.3333, 0.4583]\n", " PeriodicSite: Pb (12.6185, 12.1422, 20.8802) [0.3333, 0.8333, 0.4583]\n", " PeriodicSite: Pb (16.8247, 4.8569, 20.8802) [0.8333, 0.3333, 0.4583]\n", " PeriodicSite: Pb (21.0309, 12.1422, 20.8802) [0.8333, 0.8333, 0.4583]\n", " PeriodicSite: Pb (8.4124, 4.8569, 28.4730) [0.3333, 0.3333, 0.6250]\n", " PeriodicSite: Pb (12.6185, 12.1422, 28.4730) [0.3333, 0.8333, 0.6250]\n", " PeriodicSite: Pb (16.8247, 4.8569, 28.4730) [0.8333, 0.3333, 0.6250]\n", " PeriodicSite: Pb (21.0309, 12.1422, 28.4730) [0.8333, 0.8333, 0.6250]\n", " PeriodicSite: Pb (8.4124, 4.8569, 36.0658) [0.3333, 0.3333, 0.7917]\n", " PeriodicSite: Pb (12.6185, 12.1422, 36.0658) [0.3333, 0.8333, 0.7917]\n", " PeriodicSite: Pb (16.8247, 4.8569, 36.0658) [0.8333, 0.3333, 0.7917]\n", " PeriodicSite: Pb (21.0309, 12.1422, 36.0658) [0.8333, 0.8333, 0.7917]\n", " PeriodicSite: Pb (8.4124, 4.8569, 43.6586) [0.3333, 0.3333, 0.9583]\n", " PeriodicSite: Pb (12.6185, 12.1422, 43.6586) [0.3333, 0.8333, 0.9583]\n", " PeriodicSite: Pb (16.8247, 4.8569, 43.6586) [0.8333, 0.3333, 0.9583]\n", " PeriodicSite: Pb (21.0309, 12.1422, 43.6586) [0.8333, 0.8333, 0.9583]\n", " PeriodicSite: I (4.2062, 0.1345, 0.0000) [0.2454, 0.0092, 0.0000]\n", " PeriodicSite: I (8.4124, 7.4199, 0.0000) [0.2454, 0.5092, 0.0000]\n", " PeriodicSite: I (12.6185, 0.1345, 0.0000) [0.7454, 0.0092, 0.0000]\n", " PeriodicSite: I (16.8247, 7.4199, 0.0000) [0.7454, 0.5092, 0.0000]\n", " PeriodicSite: I (4.2062, 0.1345, 7.5928) [0.2454, 0.0092, 0.1667]\n", " PeriodicSite: I (8.4124, 7.4199, 7.5928) [0.2454, 0.5092, 0.1667]\n", " PeriodicSite: I (12.6185, 0.1345, 7.5928) [0.7454, 0.0092, 0.1667]\n", " PeriodicSite: I (16.8247, 7.4199, 7.5928) [0.7454, 0.5092, 0.1667]\n", " PeriodicSite: I (4.2062, 0.1345, 15.1856) [0.2454, 0.0092, 0.3333]\n", " PeriodicSite: I (8.4124, 7.4199, 15.1856) [0.2454, 0.5092, 0.3333]\n", " PeriodicSite: I (12.6185, 0.1345, 15.1856) [0.7454, 0.0092, 0.3333]\n", " PeriodicSite: I (16.8247, 7.4199, 15.1856) [0.7454, 0.5092, 0.3333]\n", " PeriodicSite: I (4.2062, 0.1345, 22.7784) [0.2454, 0.0092, 0.5000]\n", " PeriodicSite: I (8.4124, 7.4199, 22.7784) [0.2454, 0.5092, 0.5000]\n", " PeriodicSite: I (12.6185, 0.1345, 22.7784) [0.7454, 0.0092, 0.5000]\n", " PeriodicSite: I (16.8247, 7.4199, 22.7784) [0.7454, 0.5092, 0.5000]\n", " PeriodicSite: I (4.2062, 0.1345, 30.3712) [0.2454, 0.0092, 0.6667]\n", " PeriodicSite: I (8.4124, 7.4199, 30.3712) [0.2454, 0.5092, 0.6667]\n", " PeriodicSite: I (12.6185, 0.1345, 30.3712) [0.7454, 0.0092, 0.6667]\n", " PeriodicSite: I (16.8247, 7.4199, 30.3712) [0.7454, 0.5092, 0.6667]\n", " PeriodicSite: I (4.2062, 0.1345, 37.9640) [0.2454, 0.0092, 0.8333]\n", " PeriodicSite: I (8.4124, 7.4199, 37.9640) [0.2454, 0.5092, 0.8333]\n", " PeriodicSite: I (12.6185, 0.1345, 37.9640) [0.7454, 0.0092, 0.8333]\n", " PeriodicSite: I (16.8247, 7.4199, 37.9640) [0.7454, 0.5092, 0.8333]\n", " PeriodicSite: I (8.4124, 2.2939, 3.7964) [0.4213, 0.1574, 0.0833]\n", " PeriodicSite: I (12.6185, 9.5792, 3.7964) [0.4213, 0.6574, 0.0833]\n", " PeriodicSite: I (16.8247, 2.2939, 3.7964) [0.9213, 0.1574, 0.0833]\n", " PeriodicSite: I (21.0309, 9.5792, 3.7964) [0.9213, 0.6574, 0.0833]\n", " PeriodicSite: I (8.4124, 2.2939, 11.3892) [0.4213, 0.1574, 0.2500]\n", " PeriodicSite: I (12.6185, 9.5792, 11.3892) [0.4213, 0.6574, 0.2500]\n", " PeriodicSite: I (16.8247, 2.2939, 11.3892) [0.9213, 0.1574, 0.2500]\n", " PeriodicSite: I (21.0309, 9.5792, 11.3892) [0.9213, 0.6574, 0.2500]\n", " PeriodicSite: I (8.4124, 2.2939, 18.9820) [0.4213, 0.1574, 0.4167]\n", " PeriodicSite: I (12.6185, 9.5792, 18.9820) [0.4213, 0.6574, 0.4167]\n", " PeriodicSite: I (16.8247, 2.2939, 18.9820) [0.9213, 0.1574, 0.4167]\n", " PeriodicSite: I (21.0309, 9.5792, 18.9820) [0.9213, 0.6574, 0.4167]\n", " PeriodicSite: I (8.4124, 2.2939, 26.5748) [0.4213, 0.1574, 0.5833]\n", " PeriodicSite: I (12.6185, 9.5792, 26.5748) [0.4213, 0.6574, 0.5833]\n", " PeriodicSite: I (16.8247, 2.2939, 26.5748) [0.9213, 0.1574, 0.5833]\n", " PeriodicSite: I (21.0309, 9.5792, 26.5748) [0.9213, 0.6574, 0.5833]\n", " PeriodicSite: I (8.4124, 2.2939, 34.1676) [0.4213, 0.1574, 0.7500]\n", " PeriodicSite: I (12.6185, 9.5792, 34.1676) [0.4213, 0.6574, 0.7500]\n", " PeriodicSite: I (16.8247, 2.2939, 34.1676) [0.9213, 0.1574, 0.7500]\n", " PeriodicSite: I (21.0309, 9.5792, 34.1676) [0.9213, 0.6574, 0.7500]\n", " PeriodicSite: I (8.4124, 2.2939, 41.7604) [0.4213, 0.1574, 0.9167]\n", " PeriodicSite: I (12.6185, 9.5792, 41.7604) [0.4213, 0.6574, 0.9167]\n", " PeriodicSite: I (16.8247, 2.2939, 41.7604) [0.9213, 0.1574, 0.9167]\n", " PeriodicSite: I (21.0309, 9.5792, 41.7604) [0.9213, 0.6574, 0.9167]\n", " PeriodicSite: I (2.2196, 3.5754, 0.0000) [0.0092, 0.2454, 0.0000]\n", " PeriodicSite: I (6.4258, 10.8607, 0.0000) [0.0092, 0.7454, 0.0000]\n", " PeriodicSite: I (10.6320, 3.5754, 0.0000) [0.5092, 0.2454, 0.0000]\n", " PeriodicSite: I (14.8381, 10.8607, 0.0000) [0.5092, 0.7454, 0.0000]\n", " PeriodicSite: I (2.2196, 3.5754, 7.5928) [0.0092, 0.2454, 0.1667]\n", " PeriodicSite: I (6.4258, 10.8607, 7.5928) [0.0092, 0.7454, 0.1667]\n", " PeriodicSite: I (10.6320, 3.5754, 7.5928) [0.5092, 0.2454, 0.1667]\n", " PeriodicSite: I (14.8381, 10.8607, 7.5928) [0.5092, 0.7454, 0.1667]\n", " PeriodicSite: I (2.2196, 3.5754, 15.1856) [0.0092, 0.2454, 0.3333]\n", " PeriodicSite: I (6.4258, 10.8607, 15.1856) [0.0092, 0.7454, 0.3333]\n", " PeriodicSite: I (10.6320, 3.5754, 15.1856) [0.5092, 0.2454, 0.3333]\n", " PeriodicSite: I (14.8381, 10.8607, 15.1856) [0.5092, 0.7454, 0.3333]\n", " PeriodicSite: I (2.2196, 3.5754, 22.7784) [0.0092, 0.2454, 0.5000]\n", " PeriodicSite: I (6.4258, 10.8607, 22.7784) [0.0092, 0.7454, 0.5000]\n", " PeriodicSite: I (10.6320, 3.5754, 22.7784) [0.5092, 0.2454, 0.5000]\n", " PeriodicSite: I (14.8381, 10.8607, 22.7784) [0.5092, 0.7454, 0.5000]\n", " PeriodicSite: I (2.2196, 3.5754, 30.3712) [0.0092, 0.2454, 0.6667]\n", " PeriodicSite: I (6.4258, 10.8607, 30.3712) [0.0092, 0.7454, 0.6667]\n", " PeriodicSite: I (10.6320, 3.5754, 30.3712) [0.5092, 0.2454, 0.6667]\n", " PeriodicSite: I (14.8381, 10.8607, 30.3712) [0.5092, 0.7454, 0.6667]\n", " PeriodicSite: I (2.2196, 3.5754, 37.9640) [0.0092, 0.2454, 0.8333]\n", " PeriodicSite: I (6.4258, 10.8607, 37.9640) [0.0092, 0.7454, 0.8333]\n", " PeriodicSite: I (10.6320, 3.5754, 37.9640) [0.5092, 0.2454, 0.8333]\n", " PeriodicSite: I (14.8381, 10.8607, 37.9640) [0.5092, 0.7454, 0.8333]\n", " PeriodicSite: I (6.1928, 6.1384, 3.7964) [0.1574, 0.4213, 0.0833]\n", " PeriodicSite: I (10.3989, 13.4237, 3.7964) [0.1574, 0.9213, 0.0833]\n", " PeriodicSite: I (14.6051, 6.1384, 3.7964) [0.6574, 0.4213, 0.0833]\n", " PeriodicSite: I (18.8113, 13.4237, 3.7964) [0.6574, 0.9213, 0.0833]\n", " PeriodicSite: I (6.1928, 6.1384, 11.3892) [0.1574, 0.4213, 0.2500]\n", " PeriodicSite: I (10.3989, 13.4237, 11.3892) [0.1574, 0.9213, 0.2500]\n", " PeriodicSite: I (14.6051, 6.1384, 11.3892) [0.6574, 0.4213, 0.2500]\n", " PeriodicSite: I (18.8113, 13.4237, 11.3892) [0.6574, 0.9213, 0.2500]\n", " PeriodicSite: I (6.1928, 6.1384, 18.9820) [0.1574, 0.4213, 0.4167]\n", " PeriodicSite: I (10.3989, 13.4237, 18.9820) [0.1574, 0.9213, 0.4167]\n", " PeriodicSite: I (14.6051, 6.1384, 18.9820) [0.6574, 0.4213, 0.4167]\n", " PeriodicSite: I (18.8113, 13.4237, 18.9820) [0.6574, 0.9213, 0.4167]\n", " PeriodicSite: I (6.1928, 6.1384, 26.5748) [0.1574, 0.4213, 0.5833]\n", " PeriodicSite: I (10.3989, 13.4237, 26.5748) [0.1574, 0.9213, 0.5833]\n", " PeriodicSite: I (14.6051, 6.1384, 26.5748) [0.6574, 0.4213, 0.5833]\n", " PeriodicSite: I (18.8113, 13.4237, 26.5748) [0.6574, 0.9213, 0.5833]\n", " PeriodicSite: I (6.1928, 6.1384, 34.1676) [0.1574, 0.4213, 0.7500]\n", " PeriodicSite: I (10.3989, 13.4237, 34.1676) [0.1574, 0.9213, 0.7500]\n", " PeriodicSite: I (14.6051, 6.1384, 34.1676) [0.6574, 0.4213, 0.7500]\n", " PeriodicSite: I (18.8113, 13.4237, 34.1676) [0.6574, 0.9213, 0.7500]\n", " PeriodicSite: I (6.1928, 6.1384, 41.7604) [0.1574, 0.4213, 0.9167]\n", " PeriodicSite: I (10.3989, 13.4237, 41.7604) [0.1574, 0.9213, 0.9167]\n", " PeriodicSite: I (14.6051, 6.1384, 41.7604) [0.6574, 0.4213, 0.9167]\n", " PeriodicSite: I (18.8113, 13.4237, 41.7604) [0.6574, 0.9213, 0.9167]\n", " PeriodicSite: I (6.1928, 3.5754, 0.0000) [0.2454, 0.2454, 0.0000]\n", " PeriodicSite: I (10.3989, 10.8607, 0.0000) [0.2454, 0.7454, 0.0000]\n", " PeriodicSite: I (14.6051, 3.5754, 0.0000) [0.7454, 0.2454, 0.0000]\n", " PeriodicSite: I (18.8113, 10.8607, 0.0000) [0.7454, 0.7454, 0.0000]\n", " PeriodicSite: I (6.1928, 3.5754, 7.5928) [0.2454, 0.2454, 0.1667]\n", " PeriodicSite: I (10.3989, 10.8607, 7.5928) [0.2454, 0.7454, 0.1667]\n", " PeriodicSite: I (14.6051, 3.5754, 7.5928) [0.7454, 0.2454, 0.1667]\n", " PeriodicSite: I (18.8113, 10.8607, 7.5928) [0.7454, 0.7454, 0.1667]\n", " PeriodicSite: I (6.1928, 3.5754, 15.1856) [0.2454, 0.2454, 0.3333]\n", " PeriodicSite: I (10.3989, 10.8607, 15.1856) [0.2454, 0.7454, 0.3333]\n", " PeriodicSite: I (14.6051, 3.5754, 15.1856) [0.7454, 0.2454, 0.3333]\n", " PeriodicSite: I (18.8113, 10.8607, 15.1856) [0.7454, 0.7454, 0.3333]\n", " PeriodicSite: I (6.1928, 3.5754, 22.7784) [0.2454, 0.2454, 0.5000]\n", " PeriodicSite: I (10.3989, 10.8607, 22.7784) [0.2454, 0.7454, 0.5000]\n", " PeriodicSite: I (14.6051, 3.5754, 22.7784) [0.7454, 0.2454, 0.5000]\n", " PeriodicSite: I (18.8113, 10.8607, 22.7784) [0.7454, 0.7454, 0.5000]\n", " PeriodicSite: I (6.1928, 3.5754, 30.3712) [0.2454, 0.2454, 0.6667]\n", " PeriodicSite: I (10.3989, 10.8607, 30.3712) [0.2454, 0.7454, 0.6667]\n", " PeriodicSite: I (14.6051, 3.5754, 30.3712) [0.7454, 0.2454, 0.6667]\n", " PeriodicSite: I (18.8113, 10.8607, 30.3712) [0.7454, 0.7454, 0.6667]\n", " PeriodicSite: I (6.1928, 3.5754, 37.9640) [0.2454, 0.2454, 0.8333]\n", " PeriodicSite: I (10.3989, 10.8607, 37.9640) [0.2454, 0.7454, 0.8333]\n", " PeriodicSite: I (14.6051, 3.5754, 37.9640) [0.7454, 0.2454, 0.8333]\n", " PeriodicSite: I (18.8113, 10.8607, 37.9640) [0.7454, 0.7454, 0.8333]\n", " PeriodicSite: I (10.6320, 6.1384, 3.7964) [0.4213, 0.4213, 0.0833]\n", " PeriodicSite: I (14.8381, 13.4237, 3.7964) [0.4213, 0.9213, 0.0833]\n", " PeriodicSite: I (19.0443, 6.1384, 3.7964) [0.9213, 0.4213, 0.0833]\n", " PeriodicSite: I (23.2505, 13.4237, 3.7964) [0.9213, 0.9213, 0.0833]\n", " PeriodicSite: I (10.6320, 6.1384, 11.3892) [0.4213, 0.4213, 0.2500]\n", " PeriodicSite: I (14.8381, 13.4237, 11.3892) [0.4213, 0.9213, 0.2500]\n", " PeriodicSite: I (19.0443, 6.1384, 11.3892) [0.9213, 0.4213, 0.2500]\n", " PeriodicSite: I (23.2505, 13.4237, 11.3892) [0.9213, 0.9213, 0.2500]\n", " PeriodicSite: I (10.6320, 6.1384, 18.9820) [0.4213, 0.4213, 0.4167]\n", " PeriodicSite: I (14.8381, 13.4237, 18.9820) [0.4213, 0.9213, 0.4167]\n", " PeriodicSite: I (19.0443, 6.1384, 18.9820) [0.9213, 0.4213, 0.4167]\n", " PeriodicSite: I (23.2505, 13.4237, 18.9820) [0.9213, 0.9213, 0.4167]\n", " PeriodicSite: I (10.6320, 6.1384, 26.5748) [0.4213, 0.4213, 0.5833]\n", " PeriodicSite: I (14.8381, 13.4237, 26.5748) [0.4213, 0.9213, 0.5833]\n", " PeriodicSite: I (19.0443, 6.1384, 26.5748) [0.9213, 0.4213, 0.5833]\n", " PeriodicSite: I (23.2505, 13.4237, 26.5748) [0.9213, 0.9213, 0.5833]\n", " PeriodicSite: I (10.6320, 6.1384, 34.1676) [0.4213, 0.4213, 0.7500]\n", " PeriodicSite: I (14.8381, 13.4237, 34.1676) [0.4213, 0.9213, 0.7500]\n", " PeriodicSite: I (19.0443, 6.1384, 34.1676) [0.9213, 0.4213, 0.7500]\n", " PeriodicSite: I (23.2505, 13.4237, 34.1676) [0.9213, 0.9213, 0.7500]\n", " PeriodicSite: I (10.6320, 6.1384, 41.7604) [0.4213, 0.4213, 0.9167]\n", " PeriodicSite: I (14.8381, 13.4237, 41.7604) [0.4213, 0.9213, 0.9167]\n", " PeriodicSite: I (19.0443, 6.1384, 41.7604) [0.9213, 0.4213, 0.9167]\n", " PeriodicSite: I (23.2505, 13.4237, 41.7604) [0.9213, 0.9213, 0.9167]},\n", " 'charges': [-2, -1, 0, 1, 2],\n", " 'Possible_KV_Charge': -2},\n", " {'name': 'vac_3_I',\n", " 'unique_site': PeriodicSite: I (4.2062, 0.1345, 0.0000) [0.2454, 0.0092, 0.0000],\n", " 'bulk_supercell_site': PeriodicSite: I (4.2062, 0.1345, 0.0000) [0.2454, 0.0092, 0.0000],\n", " 'defect_type': 'vacancy',\n", " 'site_specie': 'I',\n", " 'site_multiplicity': 144,\n", " 'supercell': {'size': [1, 1, 1],\n", " 'structure': Structure Summary\n", " Lattice\n", " abc : 16.824716568 16.824716568023042 45.5567970276\n", " angles : 90.0 90.0 59.999996185342084\n", " volume : 11168.100436063269\n", " A : 16.824716568 0.0 0.0\n", " B : 8.4123592541 14.5706313993 0.0\n", " C : 0.0 0.0 45.5567970276\n", " PeriodicSite: Cs (0.0000, 0.0000, 0.0000) [0.0000, 0.0000, 0.0000]\n", " PeriodicSite: Cs (4.2062, 7.2853, 0.0000) [0.0000, 0.5000, 0.0000]\n", " PeriodicSite: Cs (8.4124, 0.0000, 0.0000) [0.5000, 0.0000, 0.0000]\n", " PeriodicSite: Cs (12.6185, 7.2853, 0.0000) [0.5000, 0.5000, 0.0000]\n", " PeriodicSite: Cs (0.0000, 0.0000, 7.5928) [0.0000, 0.0000, 0.1667]\n", " PeriodicSite: Cs (4.2062, 7.2853, 7.5928) [0.0000, 0.5000, 0.1667]\n", " PeriodicSite: Cs (8.4124, 0.0000, 7.5928) [0.5000, 0.0000, 0.1667]\n", " PeriodicSite: Cs (12.6185, 7.2853, 7.5928) [0.5000, 0.5000, 0.1667]\n", " PeriodicSite: Cs (0.0000, 0.0000, 15.1856) [0.0000, 0.0000, 0.3333]\n", " PeriodicSite: Cs (4.2062, 7.2853, 15.1856) [0.0000, 0.5000, 0.3333]\n", " PeriodicSite: Cs (8.4124, 0.0000, 15.1856) [0.5000, 0.0000, 0.3333]\n", " PeriodicSite: Cs (12.6185, 7.2853, 15.1856) [0.5000, 0.5000, 0.3333]\n", " PeriodicSite: Cs (0.0000, 0.0000, 22.7784) [0.0000, 0.0000, 0.5000]\n", " PeriodicSite: Cs (4.2062, 7.2853, 22.7784) [0.0000, 0.5000, 0.5000]\n", " PeriodicSite: Cs (8.4124, 0.0000, 22.7784) [0.5000, 0.0000, 0.5000]\n", " PeriodicSite: Cs (12.6185, 7.2853, 22.7784) [0.5000, 0.5000, 0.5000]\n", " PeriodicSite: Cs (0.0000, 0.0000, 30.3712) [0.0000, 0.0000, 0.6667]\n", " PeriodicSite: Cs (4.2062, 7.2853, 30.3712) [0.0000, 0.5000, 0.6667]\n", " PeriodicSite: Cs (8.4124, 0.0000, 30.3712) [0.5000, 0.0000, 0.6667]\n", " PeriodicSite: Cs (12.6185, 7.2853, 30.3712) [0.5000, 0.5000, 0.6667]\n", " PeriodicSite: Cs (0.0000, 0.0000, 37.9640) [0.0000, 0.0000, 0.8333]\n", " PeriodicSite: Cs (4.2062, 7.2853, 37.9640) [0.0000, 0.5000, 0.8333]\n", " PeriodicSite: Cs (8.4124, 0.0000, 37.9640) [0.5000, 0.0000, 0.8333]\n", " PeriodicSite: Cs (12.6185, 7.2853, 37.9640) [0.5000, 0.5000, 0.8333]\n", " PeriodicSite: Cs (4.2062, 2.4284, 3.7964) [0.1667, 0.1667, 0.0833]\n", " PeriodicSite: Cs (8.4124, 9.7138, 3.7964) [0.1667, 0.6667, 0.0833]\n", " PeriodicSite: Cs (12.6185, 2.4284, 3.7964) [0.6667, 0.1667, 0.0833]\n", " PeriodicSite: Cs (16.8247, 9.7138, 3.7964) [0.6667, 0.6667, 0.0833]\n", " PeriodicSite: Cs (4.2062, 2.4284, 11.3892) [0.1667, 0.1667, 0.2500]\n", " PeriodicSite: Cs (8.4124, 9.7138, 11.3892) [0.1667, 0.6667, 0.2500]\n", " PeriodicSite: Cs (12.6185, 2.4284, 11.3892) [0.6667, 0.1667, 0.2500]\n", " PeriodicSite: Cs (16.8247, 9.7138, 11.3892) [0.6667, 0.6667, 0.2500]\n", " PeriodicSite: Cs (4.2062, 2.4284, 18.9820) [0.1667, 0.1667, 0.4167]\n", " PeriodicSite: Cs (8.4124, 9.7138, 18.9820) [0.1667, 0.6667, 0.4167]\n", " PeriodicSite: Cs (12.6185, 2.4284, 18.9820) [0.6667, 0.1667, 0.4167]\n", " PeriodicSite: Cs (16.8247, 9.7138, 18.9820) [0.6667, 0.6667, 0.4167]\n", " PeriodicSite: Cs (4.2062, 2.4284, 26.5748) [0.1667, 0.1667, 0.5833]\n", " PeriodicSite: Cs (8.4124, 9.7138, 26.5748) [0.1667, 0.6667, 0.5833]\n", " PeriodicSite: Cs (12.6185, 2.4284, 26.5748) [0.6667, 0.1667, 0.5833]\n", " PeriodicSite: Cs (16.8247, 9.7138, 26.5748) [0.6667, 0.6667, 0.5833]\n", " PeriodicSite: Cs (4.2062, 2.4284, 34.1676) [0.1667, 0.1667, 0.7500]\n", " PeriodicSite: Cs (8.4124, 9.7138, 34.1676) [0.1667, 0.6667, 0.7500]\n", " PeriodicSite: Cs (12.6185, 2.4284, 34.1676) [0.6667, 0.1667, 0.7500]\n", " PeriodicSite: Cs (16.8247, 9.7138, 34.1676) [0.6667, 0.6667, 0.7500]\n", " PeriodicSite: Cs (4.2062, 2.4284, 41.7604) [0.1667, 0.1667, 0.9167]\n", " PeriodicSite: Cs (8.4124, 9.7138, 41.7604) [0.1667, 0.6667, 0.9167]\n", " PeriodicSite: Cs (12.6185, 2.4284, 41.7604) [0.6667, 0.1667, 0.9167]\n", " PeriodicSite: Cs (16.8247, 9.7138, 41.7604) [0.6667, 0.6667, 0.9167]\n", " PeriodicSite: Pb (8.4124, 4.8569, 1.8982) [0.3333, 0.3333, 0.0417]\n", " PeriodicSite: Pb (12.6185, 12.1422, 1.8982) [0.3333, 0.8333, 0.0417]\n", " PeriodicSite: Pb (16.8247, 4.8569, 1.8982) [0.8333, 0.3333, 0.0417]\n", " PeriodicSite: Pb (21.0309, 12.1422, 1.8982) [0.8333, 0.8333, 0.0417]\n", " PeriodicSite: Pb (8.4124, 4.8569, 9.4910) [0.3333, 0.3333, 0.2083]\n", " PeriodicSite: Pb (12.6185, 12.1422, 9.4910) [0.3333, 0.8333, 0.2083]\n", " PeriodicSite: Pb (16.8247, 4.8569, 9.4910) [0.8333, 0.3333, 0.2083]\n", " PeriodicSite: Pb (21.0309, 12.1422, 9.4910) [0.8333, 0.8333, 0.2083]\n", " PeriodicSite: Pb (8.4124, 4.8569, 17.0838) [0.3333, 0.3333, 0.3750]\n", " PeriodicSite: Pb (12.6185, 12.1422, 17.0838) [0.3333, 0.8333, 0.3750]\n", " PeriodicSite: Pb (16.8247, 4.8569, 17.0838) [0.8333, 0.3333, 0.3750]\n", " PeriodicSite: Pb (21.0309, 12.1422, 17.0838) [0.8333, 0.8333, 0.3750]\n", " PeriodicSite: Pb (8.4124, 4.8569, 24.6766) [0.3333, 0.3333, 0.5417]\n", " PeriodicSite: Pb (12.6185, 12.1422, 24.6766) [0.3333, 0.8333, 0.5417]\n", " PeriodicSite: Pb (16.8247, 4.8569, 24.6766) [0.8333, 0.3333, 0.5417]\n", " PeriodicSite: Pb (21.0309, 12.1422, 24.6766) [0.8333, 0.8333, 0.5417]\n", " PeriodicSite: Pb (8.4124, 4.8569, 32.2694) [0.3333, 0.3333, 0.7083]\n", " PeriodicSite: Pb (12.6185, 12.1422, 32.2694) [0.3333, 0.8333, 0.7083]\n", " PeriodicSite: Pb (16.8247, 4.8569, 32.2694) [0.8333, 0.3333, 0.7083]\n", " PeriodicSite: Pb (21.0309, 12.1422, 32.2694) [0.8333, 0.8333, 0.7083]\n", " PeriodicSite: Pb (8.4124, 4.8569, 39.8622) [0.3333, 0.3333, 0.8750]\n", " PeriodicSite: Pb (12.6185, 12.1422, 39.8622) [0.3333, 0.8333, 0.8750]\n", " PeriodicSite: Pb (16.8247, 4.8569, 39.8622) [0.8333, 0.3333, 0.8750]\n", " PeriodicSite: Pb (21.0309, 12.1422, 39.8622) [0.8333, 0.8333, 0.8750]\n", " PeriodicSite: Pb (8.4124, 4.8569, 5.6946) [0.3333, 0.3333, 0.1250]\n", " PeriodicSite: Pb (12.6185, 12.1422, 5.6946) [0.3333, 0.8333, 0.1250]\n", " PeriodicSite: Pb (16.8247, 4.8569, 5.6946) [0.8333, 0.3333, 0.1250]\n", " PeriodicSite: Pb (21.0309, 12.1422, 5.6946) [0.8333, 0.8333, 0.1250]\n", " PeriodicSite: Pb (8.4124, 4.8569, 13.2874) [0.3333, 0.3333, 0.2917]\n", " PeriodicSite: Pb (12.6185, 12.1422, 13.2874) [0.3333, 0.8333, 0.2917]\n", " PeriodicSite: Pb (16.8247, 4.8569, 13.2874) [0.8333, 0.3333, 0.2917]\n", " PeriodicSite: Pb (21.0309, 12.1422, 13.2874) [0.8333, 0.8333, 0.2917]\n", " PeriodicSite: Pb (8.4124, 4.8569, 20.8802) [0.3333, 0.3333, 0.4583]\n", " PeriodicSite: Pb (12.6185, 12.1422, 20.8802) [0.3333, 0.8333, 0.4583]\n", " PeriodicSite: Pb (16.8247, 4.8569, 20.8802) [0.8333, 0.3333, 0.4583]\n", " PeriodicSite: Pb (21.0309, 12.1422, 20.8802) [0.8333, 0.8333, 0.4583]\n", " PeriodicSite: Pb (8.4124, 4.8569, 28.4730) [0.3333, 0.3333, 0.6250]\n", " PeriodicSite: Pb (12.6185, 12.1422, 28.4730) [0.3333, 0.8333, 0.6250]\n", " PeriodicSite: Pb (16.8247, 4.8569, 28.4730) [0.8333, 0.3333, 0.6250]\n", " PeriodicSite: Pb (21.0309, 12.1422, 28.4730) [0.8333, 0.8333, 0.6250]\n", " PeriodicSite: Pb (8.4124, 4.8569, 36.0658) [0.3333, 0.3333, 0.7917]\n", " PeriodicSite: Pb (12.6185, 12.1422, 36.0658) [0.3333, 0.8333, 0.7917]\n", " PeriodicSite: Pb (16.8247, 4.8569, 36.0658) [0.8333, 0.3333, 0.7917]\n", " PeriodicSite: Pb (21.0309, 12.1422, 36.0658) [0.8333, 0.8333, 0.7917]\n", " PeriodicSite: Pb (8.4124, 4.8569, 43.6586) [0.3333, 0.3333, 0.9583]\n", " PeriodicSite: Pb (12.6185, 12.1422, 43.6586) [0.3333, 0.8333, 0.9583]\n", " PeriodicSite: Pb (16.8247, 4.8569, 43.6586) [0.8333, 0.3333, 0.9583]\n", " PeriodicSite: Pb (21.0309, 12.1422, 43.6586) [0.8333, 0.8333, 0.9583]\n", " PeriodicSite: I (8.4124, 7.4199, 0.0000) [0.2454, 0.5092, 0.0000]\n", " PeriodicSite: I (12.6185, 0.1345, 0.0000) [0.7454, 0.0092, 0.0000]\n", " PeriodicSite: I (16.8247, 7.4199, 0.0000) [0.7454, 0.5092, 0.0000]\n", " PeriodicSite: I (4.2062, 0.1345, 7.5928) [0.2454, 0.0092, 0.1667]\n", " PeriodicSite: I (8.4124, 7.4199, 7.5928) [0.2454, 0.5092, 0.1667]\n", " PeriodicSite: I (12.6185, 0.1345, 7.5928) [0.7454, 0.0092, 0.1667]\n", " PeriodicSite: I (16.8247, 7.4199, 7.5928) [0.7454, 0.5092, 0.1667]\n", " PeriodicSite: I (4.2062, 0.1345, 15.1856) [0.2454, 0.0092, 0.3333]\n", " PeriodicSite: I (8.4124, 7.4199, 15.1856) [0.2454, 0.5092, 0.3333]\n", " PeriodicSite: I (12.6185, 0.1345, 15.1856) [0.7454, 0.0092, 0.3333]\n", " PeriodicSite: I (16.8247, 7.4199, 15.1856) [0.7454, 0.5092, 0.3333]\n", " PeriodicSite: I (4.2062, 0.1345, 22.7784) [0.2454, 0.0092, 0.5000]\n", " PeriodicSite: I (8.4124, 7.4199, 22.7784) [0.2454, 0.5092, 0.5000]\n", " PeriodicSite: I (12.6185, 0.1345, 22.7784) [0.7454, 0.0092, 0.5000]\n", " PeriodicSite: I (16.8247, 7.4199, 22.7784) [0.7454, 0.5092, 0.5000]\n", " PeriodicSite: I (4.2062, 0.1345, 30.3712) [0.2454, 0.0092, 0.6667]\n", " PeriodicSite: I (8.4124, 7.4199, 30.3712) [0.2454, 0.5092, 0.6667]\n", " PeriodicSite: I (12.6185, 0.1345, 30.3712) [0.7454, 0.0092, 0.6667]\n", " PeriodicSite: I (16.8247, 7.4199, 30.3712) [0.7454, 0.5092, 0.6667]\n", " PeriodicSite: I (4.2062, 0.1345, 37.9640) [0.2454, 0.0092, 0.8333]\n", " PeriodicSite: I (8.4124, 7.4199, 37.9640) [0.2454, 0.5092, 0.8333]\n", " PeriodicSite: I (12.6185, 0.1345, 37.9640) [0.7454, 0.0092, 0.8333]\n", " PeriodicSite: I (16.8247, 7.4199, 37.9640) [0.7454, 0.5092, 0.8333]\n", " PeriodicSite: I (8.4124, 2.2939, 3.7964) [0.4213, 0.1574, 0.0833]\n", " PeriodicSite: I (12.6185, 9.5792, 3.7964) [0.4213, 0.6574, 0.0833]\n", " PeriodicSite: I (16.8247, 2.2939, 3.7964) [0.9213, 0.1574, 0.0833]\n", " PeriodicSite: I (21.0309, 9.5792, 3.7964) [0.9213, 0.6574, 0.0833]\n", " PeriodicSite: I (8.4124, 2.2939, 11.3892) [0.4213, 0.1574, 0.2500]\n", " PeriodicSite: I (12.6185, 9.5792, 11.3892) [0.4213, 0.6574, 0.2500]\n", " PeriodicSite: I (16.8247, 2.2939, 11.3892) [0.9213, 0.1574, 0.2500]\n", " PeriodicSite: I (21.0309, 9.5792, 11.3892) [0.9213, 0.6574, 0.2500]\n", " PeriodicSite: I (8.4124, 2.2939, 18.9820) [0.4213, 0.1574, 0.4167]\n", " PeriodicSite: I (12.6185, 9.5792, 18.9820) [0.4213, 0.6574, 0.4167]\n", " PeriodicSite: I (16.8247, 2.2939, 18.9820) [0.9213, 0.1574, 0.4167]\n", " PeriodicSite: I (21.0309, 9.5792, 18.9820) [0.9213, 0.6574, 0.4167]\n", " PeriodicSite: I (8.4124, 2.2939, 26.5748) [0.4213, 0.1574, 0.5833]\n", " PeriodicSite: I (12.6185, 9.5792, 26.5748) [0.4213, 0.6574, 0.5833]\n", " PeriodicSite: I (16.8247, 2.2939, 26.5748) [0.9213, 0.1574, 0.5833]\n", " PeriodicSite: I (21.0309, 9.5792, 26.5748) [0.9213, 0.6574, 0.5833]\n", " PeriodicSite: I (8.4124, 2.2939, 34.1676) [0.4213, 0.1574, 0.7500]\n", " PeriodicSite: I (12.6185, 9.5792, 34.1676) [0.4213, 0.6574, 0.7500]\n", " PeriodicSite: I (16.8247, 2.2939, 34.1676) [0.9213, 0.1574, 0.7500]\n", " PeriodicSite: I (21.0309, 9.5792, 34.1676) [0.9213, 0.6574, 0.7500]\n", " PeriodicSite: I (8.4124, 2.2939, 41.7604) [0.4213, 0.1574, 0.9167]\n", " PeriodicSite: I (12.6185, 9.5792, 41.7604) [0.4213, 0.6574, 0.9167]\n", " PeriodicSite: I (16.8247, 2.2939, 41.7604) [0.9213, 0.1574, 0.9167]\n", " PeriodicSite: I (21.0309, 9.5792, 41.7604) [0.9213, 0.6574, 0.9167]\n", " PeriodicSite: I (2.2196, 3.5754, 0.0000) [0.0092, 0.2454, 0.0000]\n", " PeriodicSite: I (6.4258, 10.8607, 0.0000) [0.0092, 0.7454, 0.0000]\n", " PeriodicSite: I (10.6320, 3.5754, 0.0000) [0.5092, 0.2454, 0.0000]\n", " PeriodicSite: I (14.8381, 10.8607, 0.0000) [0.5092, 0.7454, 0.0000]\n", " PeriodicSite: I (2.2196, 3.5754, 7.5928) [0.0092, 0.2454, 0.1667]\n", " PeriodicSite: I (6.4258, 10.8607, 7.5928) [0.0092, 0.7454, 0.1667]\n", " PeriodicSite: I (10.6320, 3.5754, 7.5928) [0.5092, 0.2454, 0.1667]\n", " PeriodicSite: I (14.8381, 10.8607, 7.5928) [0.5092, 0.7454, 0.1667]\n", " PeriodicSite: I (2.2196, 3.5754, 15.1856) [0.0092, 0.2454, 0.3333]\n", " PeriodicSite: I (6.4258, 10.8607, 15.1856) [0.0092, 0.7454, 0.3333]\n", " PeriodicSite: I (10.6320, 3.5754, 15.1856) [0.5092, 0.2454, 0.3333]\n", " PeriodicSite: I (14.8381, 10.8607, 15.1856) [0.5092, 0.7454, 0.3333]\n", " PeriodicSite: I (2.2196, 3.5754, 22.7784) [0.0092, 0.2454, 0.5000]\n", " PeriodicSite: I (6.4258, 10.8607, 22.7784) [0.0092, 0.7454, 0.5000]\n", " PeriodicSite: I (10.6320, 3.5754, 22.7784) [0.5092, 0.2454, 0.5000]\n", " PeriodicSite: I (14.8381, 10.8607, 22.7784) [0.5092, 0.7454, 0.5000]\n", " PeriodicSite: I (2.2196, 3.5754, 30.3712) [0.0092, 0.2454, 0.6667]\n", " PeriodicSite: I (6.4258, 10.8607, 30.3712) [0.0092, 0.7454, 0.6667]\n", " PeriodicSite: I (10.6320, 3.5754, 30.3712) [0.5092, 0.2454, 0.6667]\n", " PeriodicSite: I (14.8381, 10.8607, 30.3712) [0.5092, 0.7454, 0.6667]\n", " PeriodicSite: I (2.2196, 3.5754, 37.9640) [0.0092, 0.2454, 0.8333]\n", " PeriodicSite: I (6.4258, 10.8607, 37.9640) [0.0092, 0.7454, 0.8333]\n", " PeriodicSite: I (10.6320, 3.5754, 37.9640) [0.5092, 0.2454, 0.8333]\n", " PeriodicSite: I (14.8381, 10.8607, 37.9640) [0.5092, 0.7454, 0.8333]\n", " PeriodicSite: I (6.1928, 6.1384, 3.7964) [0.1574, 0.4213, 0.0833]\n", " PeriodicSite: I (10.3989, 13.4237, 3.7964) [0.1574, 0.9213, 0.0833]\n", " PeriodicSite: I (14.6051, 6.1384, 3.7964) [0.6574, 0.4213, 0.0833]\n", " PeriodicSite: I (18.8113, 13.4237, 3.7964) [0.6574, 0.9213, 0.0833]\n", " PeriodicSite: I (6.1928, 6.1384, 11.3892) [0.1574, 0.4213, 0.2500]\n", " PeriodicSite: I (10.3989, 13.4237, 11.3892) [0.1574, 0.9213, 0.2500]\n", " PeriodicSite: I (14.6051, 6.1384, 11.3892) [0.6574, 0.4213, 0.2500]\n", " PeriodicSite: I (18.8113, 13.4237, 11.3892) [0.6574, 0.9213, 0.2500]\n", " PeriodicSite: I (6.1928, 6.1384, 18.9820) [0.1574, 0.4213, 0.4167]\n", " PeriodicSite: I (10.3989, 13.4237, 18.9820) [0.1574, 0.9213, 0.4167]\n", " PeriodicSite: I (14.6051, 6.1384, 18.9820) [0.6574, 0.4213, 0.4167]\n", " PeriodicSite: I (18.8113, 13.4237, 18.9820) [0.6574, 0.9213, 0.4167]\n", " PeriodicSite: I (6.1928, 6.1384, 26.5748) [0.1574, 0.4213, 0.5833]\n", " PeriodicSite: I (10.3989, 13.4237, 26.5748) [0.1574, 0.9213, 0.5833]\n", " PeriodicSite: I (14.6051, 6.1384, 26.5748) [0.6574, 0.4213, 0.5833]\n", " PeriodicSite: I (18.8113, 13.4237, 26.5748) [0.6574, 0.9213, 0.5833]\n", " PeriodicSite: I 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0.7454, 0.1667]\n", " PeriodicSite: I (14.6051, 3.5754, 7.5928) [0.7454, 0.2454, 0.1667]\n", " PeriodicSite: I (18.8113, 10.8607, 7.5928) [0.7454, 0.7454, 0.1667]\n", " PeriodicSite: I (6.1928, 3.5754, 15.1856) [0.2454, 0.2454, 0.3333]\n", " PeriodicSite: I (10.3989, 10.8607, 15.1856) [0.2454, 0.7454, 0.3333]\n", " PeriodicSite: I (14.6051, 3.5754, 15.1856) [0.7454, 0.2454, 0.3333]\n", " PeriodicSite: I (18.8113, 10.8607, 15.1856) [0.7454, 0.7454, 0.3333]\n", " PeriodicSite: I (6.1928, 3.5754, 22.7784) [0.2454, 0.2454, 0.5000]\n", " PeriodicSite: I (10.3989, 10.8607, 22.7784) [0.2454, 0.7454, 0.5000]\n", " PeriodicSite: I (14.6051, 3.5754, 22.7784) [0.7454, 0.2454, 0.5000]\n", " PeriodicSite: I (18.8113, 10.8607, 22.7784) [0.7454, 0.7454, 0.5000]\n", " PeriodicSite: I (6.1928, 3.5754, 30.3712) [0.2454, 0.2454, 0.6667]\n", " PeriodicSite: I (10.3989, 10.8607, 30.3712) [0.2454, 0.7454, 0.6667]\n", " PeriodicSite: I (14.6051, 3.5754, 30.3712) [0.7454, 0.2454, 0.6667]\n", " PeriodicSite: I 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0.4213, 0.4167]\n", " PeriodicSite: I (14.8381, 13.4237, 18.9820) [0.4213, 0.9213, 0.4167]\n", " PeriodicSite: I (19.0443, 6.1384, 18.9820) [0.9213, 0.4213, 0.4167]\n", " PeriodicSite: I (23.2505, 13.4237, 18.9820) [0.9213, 0.9213, 0.4167]\n", " PeriodicSite: I (10.6320, 6.1384, 26.5748) [0.4213, 0.4213, 0.5833]\n", " PeriodicSite: I (14.8381, 13.4237, 26.5748) [0.4213, 0.9213, 0.5833]\n", " PeriodicSite: I (19.0443, 6.1384, 26.5748) [0.9213, 0.4213, 0.5833]\n", " PeriodicSite: I (23.2505, 13.4237, 26.5748) [0.9213, 0.9213, 0.5833]\n", " PeriodicSite: I (10.6320, 6.1384, 34.1676) [0.4213, 0.4213, 0.7500]\n", " PeriodicSite: I (14.8381, 13.4237, 34.1676) [0.4213, 0.9213, 0.7500]\n", " PeriodicSite: I (19.0443, 6.1384, 34.1676) [0.9213, 0.4213, 0.7500]\n", " PeriodicSite: I (23.2505, 13.4237, 34.1676) [0.9213, 0.9213, 0.7500]\n", " PeriodicSite: I (10.6320, 6.1384, 41.7604) [0.4213, 0.4213, 0.9167]\n", " PeriodicSite: I (14.8381, 13.4237, 41.7604) [0.4213, 0.9213, 0.9167]\n", " PeriodicSite: I (19.0443, 6.1384, 41.7604) [0.9213, 0.4213, 0.9167]\n", " PeriodicSite: I (23.2505, 13.4237, 41.7604) [0.9213, 0.9213, 0.9167]},\n", " 'charges': [-1, 0, 1],\n", " 'Possible_KV_Charge': 1}]}" ] }, "execution_count": 5, "metadata": {}, "output_type": "execute_result" } ], "source": [ "vacancies_only" ] }, { "cell_type": "code", "execution_count": 7, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'number': 194,\n", " 'hall_number': 488,\n", " 'international': 'P6_3/mmc',\n", " 'hall': '-P 6c 2c',\n", " 'choice': '',\n", " 'transformation_matrix': array([[2., 2., 0.],\n", " [0., 2., 0.],\n", " [0., 0., 6.]]),\n", " 'origin_shift': array([0.66666676, 0.33333326, 0.24999999]),\n", " 'rotations': array([[[ 1, 0, 0],\n", " [ 0, 1, 0],\n", " [ 0, 0, 1]],\n", " \n", " [[-1, 0, 0],\n", " [ 0, -1, 0],\n", " [ 0, 0, -1]],\n", " \n", " [[ 0, -1, 0],\n", " [ 1, 1, 0],\n", " [ 0, 0, 1]],\n", " \n", " ...,\n", " \n", " [[ 0, -1, 0],\n", " [-1, 0, 0],\n", " [ 0, 0, 1]],\n", 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96, 96, 96, 96, 96,\n", " 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96,\n", " 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96,\n", " 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96,\n", " 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96,\n", " 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96, 96,\n", " 96, 96], dtype=int32),\n", " 'primitive_lattice': array([[ 0. , 0. , 7.5927995 ],\n", " [ 4.20617866, -7.2853157 , 0. ],\n", " [ 8.41235828, 0. , 0. ]]),\n", " 'mapping_to_primitive': array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n", " 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1,\n", " 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2, 2,\n", " 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3, 3,\n", " 3, 3, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4,\n", " 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5,\n", " 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6,\n", " 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 6, 7, 7, 7, 7, 7, 7, 7, 7,\n", " 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 7, 8, 8, 8, 8, 8, 8,\n", " 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 9, 9, 9, 9,\n", " 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9, 9],\n", " dtype=int32),\n", " 'std_lattice': array([[ 8.41235804, 0. , 0. ],\n", " [-4.20617902, 7.28531577, 0. ],\n", " [ 0. , 0. , 7.5927995 ]]),\n", " 'std_types': array([1, 1, 2, 2, 3, 3, 3, 3, 3, 3], dtype=int32),\n", " 'std_positions': array([[0.66666667, 0.33333333, 0.25 ],\n", " [0.33333333, 0.66666667, 0.75 ],\n", " [0. , 0. , 0.5 ],\n", " [0. , 0. , 0. ],\n", " [0.17589991, 0.35179981, 0.25 ],\n", " [0.82410009, 0.64820019, 0.75 ],\n", " [0.17589991, 0.82410009, 0.25 ],\n", " [0.82410009, 0.17589991, 0.75 ],\n", " [0.64820019, 0.82410009, 0.25 ],\n", " [0.35179981, 0.17589991, 0.75 ]]),\n", " 'std_rotation_matrix': array([[1., 0., 0.],\n", " [0., 1., 0.],\n", " [0., 0., 1.]]),\n", " 'std_mapping_to_primitive': array([0, 1, 2, 3, 4, 5, 6, 7, 8, 9], dtype=int32),\n", " 'pointgroup': '6/mmm'}" ] }, "execution_count": 7, "metadata": {}, "output_type": "execute_result" } ], "source": [ "finder = SpacegroupAnalyzer(perfect_supercell)\n", "# finder.get_space_group_symbol()\n", "finder.get_symmetry_dataset()" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Term-1\n", "#### 2H\n", "* Host Supercell = -.24237682E+03 (eV)\n", "* Defect Supercell V_Im1 -.23427055E+03 (eV) V_I0 -.23832325E+03 (eV) V_Ip1 -.24169497E+03 (eV)\n", "\n", "#### 3C\n", "* Host Supercell = -.18071272E+03 (eV)\n", "* Defect Supercell V_Im1 = -.17334602E+03 (eV) V_I0 = -.17661731E+03 (eV) V_Ip1 = -.17972965E+03 (eV)\n", "\n", "#### Term-2\n", "#### Chemical potential for I \n", "* -.70230425E+01/4 = -1.755760625 (eV)\n", "(https://materialsproject.org/materials/mp-23153/)\n" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Term-3\n", "#### VBM \n", "3C Evbm 1.4319 eV\n", "2H Evbm 2.0072 eV" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Corrections for Charged Defects (Kumagai)\n", "#### Term-4" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Dielectic constant (https://github.com/WMD-group/wmd-wiki/wiki/Dielectric-constants)\n", "\n", "2H : 8.916213 8.916213 9.253357\n", "3C : 11.888466 11.888466 11.879046\n" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [], "source": [ "import sys\n", "from doped.pycdt.utils.parse_calculations import SingleDefectParser\n", "from doped import dope_stuff\n", "from doped.pycdt.utils import parse_calculations\n", "import numpy as np\n", "import os" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "No transformation file exists at /Users/youngwonwoo/Dropbox/work/CsPbI3/8H3C/01/transformation.json.\n", "Calculating defect index manually (proceed with caution)\n", "Uncorrected energy: -1.023 eV\n", "Manually fed mpid = None\n", "WARNING: No mp-id provided, will fetch CBM/VBM details from the bulk calculation.\n", "Note that it would be better to perform real band structure calculation...\n", "Defect entry corrections:\n", "{'charge_correction': -0.0738530756430067, 'bandfilling_correction': -0.0, 'bandedgeshifting_correction': 0.0}\n", "Corrected energy: -1.097 eV \n", "\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/anaconda3/lib/python3.8/site-packages/doped-0.0.3-py3.8.egg/doped/pycdt/utils/parse_calculations.py:728: UserWarning: \n", "Delocalization analysis has indicated that Vac_I_mult12\n", "with charge 1 may not be compatible with the chosen charge correction\n", "scheme, and may require a larger supercell for accurate calculation of the energy. Recommended to\n", "look at the correction plots (i.e. run `get_correction_freysoldt(DefectEntry,...,plot=True)` from\n", "`doped.pycdt.corrections.finite_size_charge_correction`) to visually determine if\n", "charge correction scheme still appropriate, then `sdp.compatibility.perform_freysoldt(DefectEntry)`\n", "if you're happy (replace 'freysoldt' with 'kumagai' if using anisotropic correction).\n", "You can also change the DefectCompatibility() tolerance settings via the `compatibility` parameter\n", "in `SingleDefectParser.from_paths()`.\n", "Watch out that if `num_hole_vbm` or `num_elec_cbm` are greater than the free_chg_cutoff (default\n", "2.1), charge correction will not be applied.\n", " warnings.warn(message=delocalized_warning, stacklevel=1)\n" ] } ], "source": [ "bulk_file_path = \"/Path/\"\n", "dielectric = np.array([[42, 0, 0], [0., 42, 0], [0, 0, 30]])\n", "parsed_vac_I_dict = {}\n", "defect_charge = +1\n", "\n", "\n", "defect_file_path = f\"/Path/\"\n", "sdp = parse_calculations.SingleDefectParser.from_paths(defect_file_path, bulk_file_path,\n", " dielectric, defect_charge,\n", " initial_defect_structure=f\"/Path/\") # Best to use your actual un-relaxed starting defect structure here, if possible\n", "print(f\"Uncorrected energy: {sdp.defect_entry.uncorrected_energy:.3f} eV\")\n", "bo = sdp.kumagai_loader()\n", "sdp.get_stdrd_metadata()\n", "\n", "# We've also added actual_bulk optional argument to pycdt.utils.parse_calculations.SingleDefectParser.get_bulk_gap_data(), in case we're\n", "# looking at defect complexes (so the SingleDefectParser 'bulk' is actually the original point defect, with the wrong pmg-computed gap)\n", "sdp.get_bulk_gap_data(no_MP=True, actual_bulk_path=None)\n", "sdp.run_compatibility()\n", "print(\"Defect entry corrections:\")\n", "print(sdp.defect_entry.corrections)\n", "print(f\"Corrected energy: {sdp.defect_entry.energy:.3f} eV\", \"\\n\")\n", "parsed_vac_I_dict = sdp.defect_entry # Keep dictionary of parsed defect entries\n", "# Note that the PyCDT/pymatgen kumagai correction scheme uses the atomic core potentials from the OUTCAR" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3 (ipykernel)", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.8.5" } }, "nbformat": 4, "nbformat_minor": 4 }