diff --git a/perovskite-predictor/PredictPerovskites.py b/perovskite-predictor/PredictPerovskites.py new file mode 100644 index 0000000000000000000000000000000000000000..06a01db0cc0ad2ea49f14d84802486da95f3f510 --- /dev/null +++ b/perovskite-predictor/PredictPerovskites.py @@ -0,0 +1,1197 @@ +# -*- coding: utf-8 -*- +""" +Created on Thu Jan 11 17:26:52 2018 + +@author: Chris +""" + +# -*- coding: utf-8 -*- +""" +Created on Thu Nov 9 16:02:29 2017 + +@author: Chris +""" + +import numpy as np +import pandas as pd +from make_radii_dict import ionic_radii_dict as Shannon_dict +import math +import re +from sklearn.calibration import CalibratedClassifierCV +from itertools import combinations, product + + +class PredictABX3(object): + """ + for undoped ABX3s + -predicts which cation is A or B + -determines whether compound can be charge-balanced + -assigns oxidation states for A and B + -predicts radii + -generates t and tau + -classifies as perovskite/nonperovskite based on t and tau + -generates tau-derived probability of stability in the perovskite structure + """ + + def __init__(self, initial_form): + """ + Args: + initial_form (str) - CC'X3 to classify + """ + self.initial_form = initial_form + + @property + def els(self): + """ + list of elements in formula (str) + """ + return re.findall('[A-Z][a-z]?', self.initial_form) + + @property + def X(self): + """ + anion (str) + """ + el_num_pairs = [[el_num_pair[idx] for idx in range(len(el_num_pair)) if el_num_pair[idx] != ''][0] + for el_num_pair in re.findall('([A-Z][a-z]\d*)|([A-Z]\d*)', self.initial_form)] + return [el_num_pair.replace('3', '') for el_num_pair in el_num_pairs if '3' in el_num_pair][0] + + @property + def cations(self): + """ + list of cations (str) + """ + els = self.els + return [el for el in els if el != self.X] + + @property + def X_ox_dict(self): + """ + returns {el (str): oxidation state (int)} for allowed anions + """ + return {'N' : -3, + 'O' : -2, + 'S' : -2, + 'Se' : -2, + 'F' : -1, + 'Cl' : -1, + 'Br' : -1, + 'I' : -1} + + @property + def plus_one(self): + """ + returns list of elements (str) likely to be 1+ + """ + return ['H', 'Li', 'Na', 'K', 'Rb', 'Cs', 'Fr', 'Ag'] + + @property + def plus_two(self): + """ + returns list of elements (str) likely to be 2+ + """ + return ['Be', 'Mg', 'Ca', 'Sr', 'Ba', 'Ra'] + + @property + def plus_three(self): + """ + returns list of elements (str) likely to be 3+ + """ + return ['Sc', 'Y', 'La', 'Al', 'Ga', 'In', + 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', + 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu'] + + @property + def chi_dict(self): + """ + returns {el (str) : Pauling electronegativity (float)} for cations + """ + cations = self.cations + chi_dict = {} + with open('electronegativities.csv') as f: + for line in f: + line = line.split(',') + if line[0] in cations: + chi_dict[line[0]] = float(line[1][:-1]) + return chi_dict + + @property + def allowed_ox(self): + """ + returns {el (str) : list of allowed oxidation states (int)} for each ion + """ + X = self.X + cations = self.cations + allowed_ox_dict = {} + for cation in cations: + # if cation is commonly 1+, make that the only allowed oxidation state + if cation in self.plus_one: + allowed_ox_dict[cation] = [1] + # if cation is commonly 2+, make that the only allowed oxidation state + elif cation in self.plus_two: + allowed_ox_dict[cation] = [2] + # otherwise, use the oxidation states that have corresponding Shannon radii + else: + allowed_ox_dict[cation] = [val for val in list(Shannon_dict[cation].keys()) if val > 0] + allowed_ox_dict[X] = [self.X_ox_dict[X]] + return allowed_ox_dict + + @property + def charge_bal_combos(self): + """ + returns list of oxidation state pairs (tuple of ints) which charge-balance X3 + """ + cations = self.cations + X = self.X + allowed_ox = self.allowed_ox + ox1s = allowed_ox[cations[0]] + ox2s = allowed_ox[cations[1]] + oxX = allowed_ox[X][0] + bal_combos = [] + for ox1 in ox1s: + for ox2 in ox2s: + if ox1 + ox2 == -3*oxX: + bal_combos.append((ox1, ox2)) + if len(bal_combos) == 0: + #print(self.initial_form) + #print('No charge balanced combinations. . .') + return np.nan + else: + return bal_combos + + @property + def chosen_ox_states(self): + """ + returns {el (str) : assigned oxidation state (int)} for cations + """ + combos = self.charge_bal_combos + chi_dict = self.chi_dict + cations = self.cations + X = self.X + plus_three =self.plus_three + # if only one charge-balanced combination exists, use it + if len(combos) == 1: + ox_states = dict(zip(cations, combos[0])) + # if two combos exists and they are the reverse of one another + elif (len(combos) == 2) and (combos[0] == combos[1][::-1]): + # assign the minimum oxidation state to the more electronegative cation + min_ox = np.min(combos[0]) + max_ox = np.max(combos[1]) + epos_el = [el for el in cations if chi_dict[el] == np.min(list(chi_dict.values()))][0] + eneg_el = [el for el in cations if el != epos_el][0] + ox_states = {epos_el : max_ox, + eneg_el : min_ox} + else: + # if one of the cations is probably 3+, let it be 3+ + if (cations[0] in plus_three) or (cations[1] in plus_three): + if X == 'O': + if (3,3) in combos: + combo = (3,3) + ox_states = dict(zip(cations, list(combo))) + # else compare electronegativities - if 0.9 < chi1/chi2 < 1.1, minimize the oxidation state diff + elif np.min(list(chi_dict.values())) > 0.9 * np.max(list(chi_dict.values())): + diffs = [abs(combo[0] - combo[1]) for combo in combos] + mindex = [idx for idx in range(len(diffs)) if diffs[idx] == np.min(diffs)] + if len(mindex) == 1: + mindex = mindex[0] + combo = combos[mindex] + ox_states = dict(zip(cations, combo)) + else: + min_ox = np.min([combos[idx] for idx in mindex]) + max_ox = np.max([combos[idx] for idx in mindex]) + epos_el = [el for el in cations if chi_dict[el] == np.min(list(chi_dict.values()))][0] + eneg_el = [el for el in cations if el != epos_el][0] + ox_states = {epos_el : max_ox, + eneg_el : min_ox} + else: + diffs = [abs(combo[0] - combo[1]) for combo in combos] + maxdex = [idx for idx in range(len(diffs)) if diffs[idx] == np.max(diffs)] + if len(maxdex) == 1: + maxdex = maxdex[0] + combo = combos[maxdex] + ox_states = dict(zip(cations, combo)) + else: + min_ox = np.min([combos[idx] for idx in maxdex]) + max_ox = np.max([combos[idx] for idx in maxdex]) + epos_el = [el for el in cations if chi_dict[el] == np.min(list(chi_dict.values()))][0] + eneg_el = [el for el in cations if el != epos_el][0] + ox_states = {epos_el : max_ox, + eneg_el : min_ox} + return ox_states + + @property + def AB_radii_dict(self): + """ + returns {el (str) : {'A_rad' : radius if A (float), + 'B_rad' : radius if B (float)}} + """ + ox_dict = self.chosen_ox_states + if isinstance(ox_dict, float): + return np.nan + radii_dict = {} + for el in ox_dict: + tmp_dict = {} + # get the oxidation state + ox = ox_dict[el] + coords = list(Shannon_dict[el][ox].keys()) + # get the B CN as the one available nearest 6 + B_coords = [abs(coord - 6) for coord in coords] + mindex = [idx for idx in range(len(B_coords)) if B_coords[idx] == np.min(B_coords)][0] + B_coord = coords[mindex] + # get the A CN as the one available nearest 12 + A_coords = [abs(coord - 12) for coord in coords] + mindex = [idx for idx in range(len(A_coords)) if A_coords[idx] == np.min(A_coords)][0] + A_coord = coords[mindex] + # produce the equivalent B-site and A-site radii + B_rad = Shannon_dict[el][ox][B_coord]['only_spin'] + A_rad = Shannon_dict[el][ox][A_coord]['only_spin'] + tmp_dict['A_rad'] = A_rad + tmp_dict['B_rad'] = B_rad + radii_dict[el] = tmp_dict + return radii_dict + + @property + def pred_A(self): + """ + returns predicted A (str) + """ + ox_dict = self.chosen_ox_states + if isinstance(ox_dict, float): + return np.nan + radii_dict = self.AB_radii_dict + el1 = list(radii_dict.keys())[0] + el2 = list(radii_dict.keys())[1] + if (radii_dict[el1]['A_rad'] > radii_dict[el2]['B_rad']) and (radii_dict[el1]['B_rad'] > radii_dict[el2]['A_rad']): + return el1 + elif (radii_dict[el1]['A_rad'] < radii_dict[el2]['B_rad']) and (radii_dict[el1]['B_rad'] < radii_dict[el2]['A_rad']): + return el2 + elif (radii_dict[el1]['A_rad'] > radii_dict[el2]['A_rad']) and (radii_dict[el1]['B_rad'] > radii_dict[el2]['B_rad']): + return el1 + elif (radii_dict[el1]['A_rad'] < radii_dict[el2]['A_rad']) and (radii_dict[el1]['B_rad'] < radii_dict[el2]['B_rad']): + return el2 + elif (radii_dict[el1]['B_rad'] > radii_dict[el2]['B_rad']): + return el1 + elif (radii_dict[el1]['B_rad'] < radii_dict[el2]['B_rad']): + return el2 + elif (radii_dict[el1]['A_rad'] > radii_dict[el2]['A_rad']): + return el1 + elif (radii_dict[el1]['A_rad'] < radii_dict[el2]['A_rad']): + return el2 + else: + if ox_dict[el1] < ox_dict[el2]: + return el1 + else: + return el2 + + @property + def pred_B(self): + """ + returns predicted B (str) + """ + cations = self.cations + pred_A = self.pred_A + if pred_A in cations: + return [cation for cation in cations if cation != pred_A][0] + else: + return np.nan + + @property + def nA(self): + """ + returns oxidation state assigned to A (int) + """ + if isinstance(self.chosen_ox_states, float): + return np.nan + else: + return self.chosen_ox_states[self.pred_A] + + @property + def nB(self): + """ + returns oxidation state assigned to B (int) + """ + if isinstance(self.chosen_ox_states, float): + return np.nan + else: + return self.chosen_ox_states[self.pred_B] + + @property + def rA(self): + """ + returns predicted Shannon ionic radius for A (float) + """ + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.AB_radii_dict[self.pred_A]['A_rad'] + + @property + def rB(self): + """ + returns predicted Shannon ionic radius for B (float) + """ + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.AB_radii_dict[self.pred_B]['B_rad'] + + @property + def rX(self): + """ + returns Shannon ionic radius for X (float) + """ + return Shannon_dict[self.X][self.X_ox_dict[self.X]][6]['only_spin'] + + @property + def mu(self): + """ + returns the predicted octahedral factor (float) + """ + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.rB / self.rX + + @property + def t(self): + """ + returns the predicted Goldschmidt tolerance factor (float) + """ + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return (self.rA + self.rX) / (np.sqrt(2) * (self.rB + self.rX)) + + @property + def tau(self): + """ + returns tau (float) + """ + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + try: + return ((1/self.mu) - (self.nA)**2 + (self.nA) * (self.rA/self.rB)/(np.log(self.rA/self.rB))) + except: + return np.nan + + @property + def tau_pred(self): + """ + returns prediction of 1 (perovskite) or -1 (nonperovskite) based on tau + """ + if math.isnan(self.tau): + return np.nan + else: + return [1 if self.tau < 4.18 else -1][0] + + @property + def t_pred(self): + """ + returns prediction of 1 (perovskite) or -1 (nonperovskite) based on t + """ + if math.isnan(self.t): + return np.nan + else: + return [1 if (self.t > 0.825) and (self.t < 1.059) else -1][0] + + @property + def calibrate_tau(self): + """ + returns a calibrated classifier to yield tau probabilities + """ + df = pd.read_csv('TableS1.csv') + df['tau'] = [PredictABX3(ABX3).tau for ABX3 in df.ABX3.values] + X, y = df['tau'].values.reshape(-1, 1), df['exp_label'].values + clf = CalibratedClassifierCV(cv=3) + clf.fit(X, y) + return clf + + def tau_prob(self, clf): + """ + Args: + clf (sklearn object) - calibrated classifier based on tau + Returns: + probability of perovskite based on tau (float) + """ + X = [[self.tau]] + return clf.predict_proba(X)[0][1] + + +class PredictAABBXX6(object): + """ + classifies the following compounds: + -ABX3 (defaults to PredictABX3(CC'X3)) + -A2BB'X6 + -AA'B2X6 + -A2B2(XX')6 + -AA'BB'X6 + -AA'B2(XX')6 + -A2BB'(XX')6 + -AA'BB'(XX')6 + """ + + def __init__(self, A1, A2, B1, B2, X1, X2): + """ + Args: + A1 (str) - element A + A2 (str) - element A' if applicable, otherwise A + B1 (str) - element B + B2 (str) - element B' if applicable, otherwise B + X1 (str) - element X + X2 (str) - element X' if applicable, otherwise X + """ + self.A1 = A1 + self.A2 = A2 + self.B1 = B1 + self.B2 = B2 + self.X1 = X1 + self.X2 = X2 + + @property + def As(self): + """ + returns list of A cations (str) + """ + return list(set([self.A1, self.A2])) + + @property + def Bs(self): + """ + returns list of B cations (str) + """ + return list(set([self.B1, self.B2])) + + @property + def Xs(self): + """ + returns list of X anions (str) + """ + return list(set([self.X1, self.X2])) + + @property + def els(self): + """ + returns list of elements (str) in As, Bs, Xs order + """ + return self.As + self.Bs + self.Xs + + @property + def formula(self): + """ + returns pretty chemical formula in AA'BB'X3X'3 format (str) + """ + if len(self.As) == 1: + A_piece = ''.join([self.As[0], '2']) + else: + A_piece = ''.join(self.As) + if len(self.Bs) == 1: + B_piece = ''.join([self.Bs[0], '2']) + else: + B_piece = ''.join(self.Bs) + if len(self.Xs) == 1: + X_piece = ''.join([self.Xs[0], '6']) + else: + X_piece = ''.join([self.Xs[0], '3', self.Xs[1], '3']) + return ''.join([A_piece, B_piece, X_piece]) + + @property + def good_form(self): + """ + returns standard formula (str); alphabetized, "1s", etc. + """ + el_num_pairs = re.findall('([A-Z][a-z]\d*)|([A-Z]\d*)', self.formula) + el_num_pairs = [[pair[idx] for idx in range(len(pair))if pair[idx] != ''][0] for pair in el_num_pairs] + el_num_pairs = [pair+'1' if bool(re.search(re.compile('\d'), pair)) == False else pair for pair in el_num_pairs] + el_num_pairs = sorted(el_num_pairs) + return ''.join(el_num_pairs) + + @property + def atom_names(self): + """ + returns alphabetical list (str) of atomic symbols in composition + e.g., good_form = 'Al2O3', atom_names = ['Al','O'] + """ + return re.findall('[A-Z][a-z]?', self.good_form) + + @property + def atom_nums(self): + """ + returns list (int) corresponding with number of each element in composition + order of list corresponds with alphabetized atomic symbols in composition + e.g., good_form = 'Al2O3', atom_nums = [2, 3] + """ + return list(map(int, re.findall('\d+', self.good_form))) + + @property + def frac_atom_nums(self): + """ + returns list (float) of mol fraction of each element in composition + order of list corresponds with alphabetized atomic symbols in composition + e.g., good_form = 'Al2O3', frac_atom_nums = [0.4, 0.6] + """ + atom_nums = self.atom_nums + num_atoms = self.num_atoms + return [num / num_atoms for num in atom_nums] + + @property + def conc_dict(self): + """ + returns dictionary of {el (str) : concentration in AxA'1-xByB'1-yXzX'3-z format (float)} + """ + els = self.atom_names + conc = self.frac_atom_nums + natoms = self.num_atoms + return {els[idx] : conc[idx] *natoms/2 for idx in range(len(els))} + + @property + def num_els(self): + """ + returns how many unique elements in composition (int) + e.g., good_form = 'Al2O3', num_els = 2 + """ + return len(self.atom_names) + + @property + def num_atoms(self): + """ + returns how many atoms in composition (int) + e.g., good_form = 'Al2O3', num_atoms = 5 + """ + return np.sum(self.atom_nums) + + @property + def X_ox_dict(self): + """ + returns {el (str): oxidation state (int)} for allowed anions + """ + return {'N' : -3, + 'O' : -2, + 'S' : -2, + 'Se' : -2, + 'F' : -1, + 'Cl' : -1, + 'Br' : -1, + 'I' : -1} + + @property + def plus_one(self): + """ + returns list of elements (str) likely to be 1+ + """ + return ['H', 'Li', 'Na', 'K', 'Rb', 'Cs', 'Fr', 'Ag'] + + @property + def plus_two(self): + """ + returns list of elements (str) likely to be 2+ + """ + return ['Be', 'Mg', 'Ca', 'Sr', 'Ba', 'Ra'] + + @property + def plus_three(self): + """ + returns list of elements (str) likely to be 3+ + """ + return ['Sc', 'Y', 'La', 'Al', 'Ga', 'In', + 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb', + 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu'] + + @property + def cations(self): + """ + returns list of cations (str) + """ + return self.As + self.Bs + + @property + def anions(self): + """ + returns list of anions (str) + """ + return self.Xs + + @property + def chi_dict(self): + """ + returns {el (str) : Pauling electronegativity (float)} for cations + """ + cations = self.cations + chi_dict = {} + with open('electronegativities.csv') as f: + for line in f: + line = line.split(',') + if line[0] in cations: + chi_dict[line[0]] = float(line[1][:-1]) + return chi_dict + + @property + def site_dict(self): + """ + returns dictionary of {el : [el_SITE0, el_SITE1, ...]} + """ + els = self.atom_names + nums = self.atom_nums + site_dict = {els[idx] : ['_'.join([els[idx], str(counter)]) for counter in range(nums[idx])] for idx in range(len(els))} + return site_dict + + @property + def allowed_ox(self): + """ + returns {el (str) : list of allowed oxidation states (int)} for cations + """ + site_dict = self.site_dict + Xs = self.Xs + cations = self.cations + ox_dict = {} + for cation in cations: + tmp_dict1 = {} + sites = site_dict[cation] + for site in sites: + tmp_dict2 = {} + if cation in self.plus_one: + oxs = [1] + elif cation in self.plus_two: + oxs = [2] + else: + oxs = [val for val in list(Shannon_dict[cation].keys()) if val > 0] + tmp_dict2['oxs'] = oxs + tmp_dict1[site] = tmp_dict2 + ox_dict[cation] = tmp_dict1 + for X in Xs: + tmp_dict1 = {} + sites = site_dict[X] + for site in sites: + tmp_dict2 = {} + tmp_dict2['oxs'] = [self.X_ox_dict[X]] + tmp_dict1[site] = tmp_dict2 + ox_dict[X] = tmp_dict1 + return ox_dict + + @property + def X_charge(self): + """ + returns the total charge of anions (float) + """ + charge = 0 + allowed_ox = self.allowed_ox + for key in allowed_ox: + if key in self.Xs: + X_sites = allowed_ox[key] + for X_site in X_sites: + charge += allowed_ox[key][X_site]['oxs'][0] + return charge + + @property + def idx_dict(self): + """ + returns dictionary of {el : [idx0, idx1, ...]} + """ + cations = self.cations + allowed_ox = self.allowed_ox + idx_dict = {} + count = 0 + for key in cations: + num_sites = len(allowed_ox[key].keys()) + indices = list(np.arange(count, count + num_sites)) + count += num_sites + idx_dict[key] = indices + return idx_dict + + @property + def bal_combos(self): + """ + returns dictionary of {ox state combo (tup) : {el : [ox state by site (float)]}} + """ + X_charge = self.X_charge + allowed_ox = self.allowed_ox + idx_dict = self.idx_dict + cations = self.cations + lists = [allowed_ox[key][site]['oxs'] for key in cations for site in list(allowed_ox[key].keys())] + combos = list(product(*lists)) + isovalent_combos = [] + suitable_combos = [] + for combo in combos: + iso_count = 0 + suit_count = 0 + for key in idx_dict: + curr_oxs = [combo[idx] for idx in idx_dict[key]] + if np.min(curr_oxs) == np.max(curr_oxs): + iso_count += 1 + if np.min(curr_oxs) >= np.max(curr_oxs) - 1: + suit_count += 1 + if iso_count == len(cations): + isovalent_combos.append(combo) + if suit_count == len(cations): + suitable_combos.append(combo) + bal_combos = [combo for combo in isovalent_combos if np.sum(combo) == -X_charge] + if len(bal_combos) > 0: + combo_to_idx_ox = {} + for combo in bal_combos: + idx_to_ox = {} + for key in idx_dict: + idx_to_ox[key] = sorted([combo[idx] for idx in idx_dict[key]]) + if idx_to_ox not in list(combo_to_idx_ox.values()): + combo_to_idx_ox[combo] = idx_to_ox + combo_to_idx_ox[combo] = idx_to_ox + return combo_to_idx_ox + else: + bal_combos = [combo for combo in suitable_combos if combo not in isovalent_combos if np.sum(combo) == -X_charge] + combo_to_idx_ox = {} + for combo in bal_combos: + idx_to_ox = {} + for key in idx_dict: + idx_to_ox[key] = sorted([combo[idx] for idx in idx_dict[key]]) + if idx_to_ox not in list(combo_to_idx_ox.values()): + combo_to_idx_ox[combo] = idx_to_ox + return combo_to_idx_ox + + @property + def unique_combos(self): + """ + returns unique version of self.bal_combos + """ + combos = self.bal_combos + unique_combos = {} + for combo in combos: + if combos[combo] not in list(unique_combos.values()): + unique_combos[combo] = combos[combo] + return unique_combos + + + @property + def combos_near_isovalency(self): + """ + returns dictionary of most isovalent (within element) unique combos + """ + combos = self.unique_combos + cations = self.cations + hetero_dict = {} + for combo in combos: + sum_states = 0 + for cation in cations: + sum_states += len(list(set(combos[combo][cation]))) + hetero_dict[combo] = sum_states - len(set(cations)) + min_heterovalency = np.min(list(hetero_dict.values())) + near_iso_dict = {} + for combo in combos: + if hetero_dict[combo] == min_heterovalency: + near_iso_dict[combo] = combos[combo] + return near_iso_dict + + @property + def choice_dict(self): + """ + returns dictionary of {el (str) : [potential ox states (float)]} + """ + combos = self.combos_near_isovalency + cations = self.cations + choices = {cation : [] for cation in cations} + for cation in cations: + for combo in combos: + choices[cation].extend(combos[combo][cation]) + choices[cation] = list(set(choices[cation])) + return choices + + @property + def chosen_ox_states(self): + """ + returns dictionary of {el (str) : chosen ox state (float)} + """ + cations = self.cations + conc_dict = self.conc_dict + els = self.els + choices = self.choice_dict + X_ox_dict = self.X_ox_dict + ox_dict = {} + ox_dict[self.X1] = X_ox_dict[self.X1] + if self.X1 != self.X2: + ox_dict[self.X2] = X_ox_dict[self.X2] + for cation in cations: + if len(choices[cation]) == 1: + ox_dict[cation] = choices[cation][0] + if len(ox_dict) == len(els): + return ox_dict + else: + unspec_els = [el for el in els if el not in ox_dict] + unspec_charge = -np.sum([conc_dict[el]*ox_dict[el] for el in ox_dict]) + if len(unspec_els) == 2: + unspec_combos = list(product(choices[unspec_els[0]], choices[unspec_els[1]])) + elif len(unspec_els) == 3: + unspec_combos = list(product(choices[unspec_els[0]], choices[unspec_els[1]], choices[unspec_els[2]])) + elif len(unspec_els) == 4: + unspec_combos = list(product(choices[unspec_els[0]], choices[unspec_els[1]], choices[unspec_els[2]], choices[unspec_els[3]])) + good_combos = [] + for combo in unspec_combos: + amt = 0 + for idx in range(len(unspec_els)): + amt += conc_dict[unspec_els[idx]]*combo[idx] + if amt == unspec_charge: + good_combos.append(combo) + biggest_spread = np.max([np.max(combo) - np.min(combo) for combo in good_combos]) + smallest_spread = np.min([np.max(combo) - np.min(combo) for combo in good_combos]) + spread_combos = [combo for combo in good_combos if np.max(combo) - np.min(combo) == biggest_spread] + tight_combos = [combo for combo in good_combos if np.max(combo) - np.min(combo) == smallest_spread] + chi_dict = self.chi_dict + chis = [chi_dict[el] for el in unspec_els] + maxdex = chis.index(np.max(chis)) + mindex = chis.index(np.min(chis)) + if np.min(chis) <= 0.9*np.max(chis): + if len(spread_combos) > 1: + for combo in spread_combos: + if combo[mindex] == np.max(combo): + if combo[maxdex] == np.min(combo): + for idx in range(len(unspec_els)): + el = unspec_els[idx] + ox_dict[el] = combo[idx] + else: + combo = spread_combos[0] + for idx in range(len(unspec_els)): + el = unspec_els[idx] + ox_dict[el] = combo[idx] + else: + if len(tight_combos) > 1: + for combo in tight_combos: + if combo[mindex] == np.max(combo): + if combo[maxdex] == np.min(combo): + for idx in range(len(unspec_els)): + el = unspec_els[idx] + ox_dict[el] = combo[idx] + else: + combo = tight_combos[0] + for idx in range(len(unspec_els)): + el = unspec_els[idx] + ox_dict[el] = combo[idx] + return ox_dict + + @property + def AB_radii_dict(self): + """ + returns {el (str) : {'A_rad' : radius if A (float), + 'B_rad' : radius if B (float)}} + """ + ox_dict = self.chosen_ox_states + if isinstance(ox_dict, float): + return np.nan + radii_dict = {} + for el in ox_dict: + if el not in [self.X1, self.X2]: + tmp_dict = {} + ox = ox_dict[el] + coords = list(Shannon_dict[el][ox].keys()) + B_coords = [abs(coord - 6) for coord in coords] + mindex = [idx for idx in range(len(B_coords)) if B_coords[idx] == np.min(B_coords)][0] + B_coord = coords[mindex] + A_coords = [abs(coord - 12) for coord in coords] + mindex = [idx for idx in range(len(A_coords)) if A_coords[idx] == np.min(A_coords)][0] + A_coord = coords[mindex] + B_rad = Shannon_dict[el][ox][B_coord]['only_spin'] + A_rad = Shannon_dict[el][ox][A_coord]['only_spin'] + tmp_dict['A_rad'] = A_rad + tmp_dict['B_rad'] = B_rad + radii_dict[el] = tmp_dict + return radii_dict + + @property + def nA1(self): + """ + returns oxidation state assigned to A (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).nA + if isinstance(self.chosen_ox_states, float): + return np.nan + else: + return self.chosen_ox_states[self.A1] + + @property + def nA2(self): + """ + returns oxidation state assigned to A (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).nA + if isinstance(self.chosen_ox_states, float): + return np.nan + else: + return self.chosen_ox_states[self.A2] + + @property + def nA(self): + """ + returns predicted Shannon ionic radius for B (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).nA + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return np.mean([self.nA1, self.nA2]) + + @property + def nB1(self): + """ + returns oxidation state assigned to A (int) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).nB + if isinstance(self.chosen_ox_states, float): + return np.nan + else: + return self.chosen_ox_states[self.B1] + + @property + def nB2(self): + """ + returns oxidation state assigned to A (int) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).nB + if isinstance(self.chosen_ox_states, float): + return np.nan + else: + return self.chosen_ox_states[self.B2] + + @property + def nB(self): + """ + returns predicted Shannon ionic radius for B (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).nB + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return np.mean([self.nB1, self.nB2]) + + @property + def rA1(self): + """ + returns predicted Shannon ionic radius for A (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).rA + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.AB_radii_dict[self.A1]['A_rad'] + + @property + def rA2(self): + """ + returns predicted Shannon ionic radius for A (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).rA + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.AB_radii_dict[self.A2]['A_rad'] + + @property + def rA(self): + """ + returns predicted Shannon ionic radius for B (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).rA + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return np.mean([self.rA1, self.rA2]) + + @property + def rB1(self): + """ + returns predicted Shannon ionic radius for B (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).rB + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.AB_radii_dict[self.B1]['B_rad'] + + @property + def rB2(self): + """ + returns predicted Shannon ionic radius for B' (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).rB + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.AB_radii_dict[self.B2]['B_rad'] + + @property + def rB(self): + """ + returns predicted Shannon ionic radius for B (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs) + return PredictABX3(CCX3).rB + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return np.mean([self.rB1, self.rB2]) + + @property + def rX1(self): + """ + returns Shannon ionic radius for X (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).rX + return Shannon_dict[self.X1][self.X_ox_dict[self.X1]][6]['only_spin'] + + @property + def rX2(self): + """ + returns Shannon ionic radius for X' (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).rX + return Shannon_dict[self.X2][self.X_ox_dict[self.X2]][6]['only_spin'] + + @property + def rX(self): + """ + returns predicted Shannon ionic radius for X (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).rX + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return np.mean([self.rX1, self.rX2]) + + @property + def mu(self): + """ + returns the predicted octahedral factor (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).mu + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return self.rB / self.rX + + @property + def t(self): + """ + returns the predicted Goldschmidt tolerance factor (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).t + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + return (self.rA + self.rX) / (np.sqrt(2) * (self.rB + self.rX)) + + @property + def t_pred(self): + """ + returns 1 if perovskite or -1 if nonperovskite by t + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).t_pred + if math.isnan(self.t): + return np.nan + else: + t = self.t + if (t <= 0.825) or (t >= 1.059): + return 1 + elif (t > 0.825) & (t < 1.059): + return -1 + else: + return np.nan + + @property + def tau(self): + """ + returns tau + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).tau + if isinstance(self.AB_radii_dict, float): + return np.nan + else: + try: + return ((1/self.mu) - (self.nA)**2 + (self.nA) * (self.rA/self.rB)/(np.log(self.rA/self.rB))) + except: + return np.nan + + @property + def tau_pred(self): + """ + returns 1 if perovskite or -1 if nonperovskite by tau + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).tau_pred + if math.isnan(self.tau): + return np.nan + else: + return [1 if self.tau < 4.18 else -1][0] + + @property + def calibrate_tau(self): + """ + returns a calibrated classifier to yield tau probabilities + """ + df = pd.read_csv('TableS1.csv') + df['tau'] = [PredictABX3(ABX3).tau for ABX3 in df.ABX3.values] + X, y = df['tau'].values.reshape(-1, 1), df['exp_label'].values + clf = CalibratedClassifierCV(cv=3) + clf.fit(X, y) + return clf + + def tau_prob(self, clf): + """ + Args: + clf (sklearn object) - calibrated classifier based on tau + Returns: + probability of perovskite based on tau (float) + """ + if (len(self.As) == 1) and (len(self.Bs) == 1) and (len(self.Xs) == 1): + CCX3 = ''.join(self.As + self.Bs + self.Xs + ['3']) + return PredictABX3(CCX3).tau_prob(clf) + else: + X = [[self.tau]] + return clf.predict_proba(X)[0][1] + +def main(): + CCX3 = 'CaTiO3' + A1, A2, B1, B2, X1, X2 = 'Cs', 'Cs', 'Ag', 'Bi', 'Cl', 'Cl' + single_obj = PredictABX3(CCX3) + double_obj = PredictAABBXX6(A1, A2, B1, B2, X1, X2) + + print(single_obj.tau) + print(double_obj.tau) + + return single_obj, double_obj + +if __name__ == '__main__': + single_obj, double_obj = main() + diff --git a/perovskite-predictor/Shannon_Effective_Ionic_Radii.csv b/perovskite-predictor/Shannon_Effective_Ionic_Radii.csv new file mode 100644 index 0000000000000000000000000000000000000000..d78a5e061fe3a1ec414c9cc197282e1788817a50 --- /dev/null +++ b/perovskite-predictor/Shannon_Effective_Ionic_Radii.csv @@ -0,0 +1,508 @@ +Rec.#,ION,OX. State,Elec. Config.,Coord. #,Spin State,Crystal Radius,Ionic Radius,NOTES,Z/IR +1,Ac +3,3,6p 6,6,,1.26,1.12,R,2.678571429 +2,Ag +1,1,4d 10,2,,0.81,0.67,,1.492537313 +3,Ag +1,1,4d 10,4,,1.14,1,C,1 +4,Ag +1,1,4d 10,4,,1.16,1.02,,0.980392157 +5,Ag +1,1,4d 10,5,,1.23,1.09,C,0.917431193 +6,Ag +1,1,4d 10,6,,1.29,1.15,C,0.869565217 +7,Ag +1,1,4d 10,7,,1.36,1.22,,0.819672131 +8,Ag +1,1,4d 10,8,,1.42,1.28,,0.78125 +9,Ag +2,2,4d 9,4,,0.93,0.79,,2.53164557 +10,Ag +2,2,4d 9,6,,1.08,0.94,,2.127659574 +11,Ag +3,3,4d 8,4,,0.81,0.67,,4.47761194 +12,Ag +3,3,4d 8,6,,0.89,0.75,R,4 +13,Al +3,3,2p 6,4,,0.53,0.39,* ,7.692307692 +14,Al +3,3,2p 6,5,,0.62,0.48,,6.25 +15,Al +3,3,2p 6,6,,0.675,0.535,R *,5.607476636 +16,Am +2,2,5f 7,7,,1.35,1.21,,1.652892562 +17,Am +2,2,5f 7,8,,1.4,1.26,,1.587301587 +18,Am +2,2,5f 7,9,,1.45,1.31,,1.526717557 +19,Am +3,3,5f 6,6,,1.115,0.975,R,3.076923077 +20,Am +3,3,5f 6,8,,1.23,1.09,,2.752293578 +21,Am +4,4,5f 5,6,,0.99,0.85,R,4.705882353 +22,Am +4,4,5f 5,8,,1.09,0.95,,4.210526316 +23,As +3,3,4s 2,6,,0.72,0.58,A,5.172413793 +24,As +5,5,3d 10,4,,0.475,0.335,R *,14.92537313 +25,As +5,5,3d 10,6,,0.6,0.46,C *,10.86956522 +26,At +7,7,5d 10,6,,0.76,0.62,A,11.29032258 +27,Au +1,1,5d 10,6,,1.51,1.37,A,0.729927007 +28,Au +3,3,5d 8,4,,0.82,0.68,,4.411764706 +29,Au +3,3,5d 8,6,,0.99,0.85,A,3.529411765 +30,Au +5,5,5d 6,6,,0.71,0.57,,8.771929825 +31,B +3,3,1s 2,3,,0.15,0.01,* ,300 +32,B +3,3,1s 2,4,,0.25,0.11,* ,27.27272727 +33,B +3,3,1s 2,6,,0.41,0.27,C,11.11111111 +34,Ba +2,2,5p 6,6,,1.49,1.35,,1.481481481 +35,Ba +2,2,5p 6,7,,1.52,1.38,C,1.449275362 +36,Ba +2,2,5p 6,8,,1.56,1.42,,1.408450704 +37,Ba +2,2,5p 6,9,,1.61,1.47,,1.360544218 +38,Ba +2,2,5p 6,10,,1.66,1.52,,1.315789474 +39,Ba +2,2,5p 6,11,,1.71,1.57,,1.27388535 +40,Ba +2,2,5p 6,12,,1.75,1.61,C,1.242236025 +41,Be +2,2,1s 2,3,,0.3,0.16,,12.5 +42,Be +2,2,1s 2,4,,0.41,0.27,* ,7.407407407 +43,Be +2,2,1s 2,6,,0.59,0.45,C,4.444444444 +44,Bi +3,3,6s 2,5,,1.1,0.96,C,3.125 +45,Bi +3,3,6s 2,6,,1.17,1.03,R *,2.912621359 +46,Bi +3,3,6s 2,8,,1.31,1.17,R,2.564102564 +47,Bi +5,5,5d 10,6,,0.9,0.76,E,6.578947368 +48,Bk +3,3,5f 8,6,,1.1,0.96,R,3.125 +49,Bk +4,4,5f 7,6,,0.97,0.83,R,4.819277108 +50,Bk +4,4,5f 7,8,,1.07,0.93,R,4.301075269 +51,Br -1,-1,4p 6,6,,1.82,1.96,P,-0.510204082 +52,Br +3,3,4p 2,4,,0.73,0.59,,5.084745763 +53,Br +5,5,4s 2,3,,0.45,0.31,,16.12903226 +54,Br +7,7,3d 10,4,,0.39,0.25,,28 +55,Br +7,7,3d 10,6,,0.53,0.39,A,17.94871795 +56,C +4,4,1s 2,3,,0.06,-0.08,,-50 +57,C +4,4,1s 2,4,,0.29,0.15,P,26.66666667 +58,C +4,4,1s 2,6,,0.3,0.16,A,25 +59,Ca +2,2,3p 6,6,,1.14,1,,2 +60,Ca +2,2,3p 6,7,,1.2,1.06,*,1.886792453 +61,Ca +2,2,3p 6,8,,1.26,1.12,*,1.785714286 +62,Ca +2,2,3p 6,9,,1.32,1.18,,1.694915254 +63,Ca +2,2,3p 6,10,,1.37,1.23,C,1.62601626 +64,Ca +2,2,3p 6,12,,1.4,1.34,C,1.492537313 +65,Cd +2,2,4d 10,4,,0.92,0.78,,2.564102564 +66,Cd +2,2,4d 10,5,,1.01,0.87,,2.298850575 +67,Cd +2,2,4d 10,6,,1.09,0.95,,2.105263158 +68,Cd +2,2,4d 10,7,,1.17,1.03,C,1.941747573 +69,Cd +2,2,4d 10,8,,1.24,1.1,C,1.818181818 +70,Cd +2,2,4d 10,12,,1.45,1.31,,1.526717557 +71,Ce +3,3,6s 1,6,,1.15,1.01,R,2.97029703 +72,Ce +3,3,6s 1,7,,1.21,1.07,E,2.803738318 +73,Ce +3,3,6s 1,8,,1.283,1.143,R,2.624671916 +74,Ce +3,3,6s 1,9,,1.336,1.196,R,2.508361204 +75,Ce +3,3,6s 1,10,,1.39,1.25,,2.4 +76,Ce +3,3,6s 1,12,,1.48,1.34,C,2.23880597 +77,Ce +4,4,5p 6,6,,1.01,0.87,R,4.597701149 +78,Ce +4,4,5p 6,8,,1.11,0.97,R,4.12371134 +79,Ce +4,4,5p 6,10,,1.21,1.07,,3.738317757 +80,Ce +4,4,5p 6,12,,1.28,1.14,,3.50877193 +81,Cf +3,3,6d 1,6,,1.09,0.95,R,3.157894737 +82,Cf +4,4,5f 8,6,,0.961,0.821,R,4.872107186 +83,Cf +4,4,5f 8,8,,1.06,0.92,,4.347826087 +84,Cl-1,-1,3p 6,6,,1.67,1.81,P,-0.552486188 +85,Cl+5,5,3s 2,3,,0.26,0.12,,41.66666667 +86,Cl+7,7,2p 6,4,,0.22,0.08,*,87.5 +87,Cl+7,7,2p 6,6,,0.41,0.27,A,25.92592593 +88,Cm+3,3,5f 7,4,,1.11,0.97,R,3.092783505 +89,Cm+4,4,5f 6,4,,0.99,0.85,R,4.705882353 +90,Cm+4,4,5f 6,8,,1.09,0.95,R,4.210526316 +91,Co+2,2,3d 7,4,HS,0.72,0.58,,3.448275862 +92,Co+2,2,3d 7,5,,0.81,0.67,C,2.985074627 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+116,Cu+1,1,3d 10,2,,0.6,0.46,,2.173913043 +117,Cu+1,1,3d 10,4,,0.74,0.6,E,1.666666667 +118,Cu+1,1,3d 10,6,,0.91,0.77,E,1.298701299 +119,Cu+2,2,3d 9,4,,0.71,0.57,,3.50877193 +120,Cu+2,2,3d 9,4,,0.71,0.57,*,3.50877193 +121,Cu+2,2,3d 9,5,,0.79,0.65,*,3.076923077 +122,Cu+2,2,3d 9,6,,0.87,0.73,,2.739726027 +123,Cu+3,3,3d 8,6,LS,0.68,0.54,,5.555555556 +124,D+1,1,1s 0,2,,0.04,-0.1,,-10 +125,Dy+2,2,4f 10,6,,1.21,1.07,,1.869158879 +126,Dy+2,2,4f 10,7,,1.27,1.13,,1.769911504 +127,Dy+2,2,4f 10,8,,1.33,1.19,,1.680672269 +128,Dy+3,3,4f 9,6,,1.052,0.912,R,3.289473684 +129,Dy+3,3,4f 9,7,,1.11,0.97,,3.092783505 +130,Dy+3,3,4f 9,8,,1.167,1.027,R,2.921129503 +131,Dy+3,3,4f 9,9,,1.223,1.083,R,2.770083102 +132,Er+3,3,4f 11,6,,1.03,0.89,R,3.370786517 +133,Er+3,3,4f 11,7,,1.085,0.945,,3.174603175 +134,Er+3,3,4f 11,8,,1.144,1.004,R,2.988047809 +135,Er+3,3,4f 11,9,,1.202,1.062,R,2.824858757 +136,Eu+2,2,4f 7,6,,1.31,1.17,,1.709401709 +137,Eu+2,2,4f 7,7,,1.34,1.2,,1.666666667 +138,Eu+2,2,4f 7,8,,1.39,1.25,,1.6 +139,Eu+2,2,4f 7,9,,1.44,1.3,,1.538461538 +140,Eu+2,2,4f 7,10,,1.49,1.35,,1.481481481 +141,Eu+3,3,4f 6,6,,1.087,0.947,R,3.167898627 +142,Eu+3,3,4f 6,7,,1.15,1.01,,2.97029703 +143,Eu+3,3,4f 6,8,,1.206,1.066,R,2.814258912 +144,Eu+3,3,4f 6,9,,1.26,1.12,R,2.678571429 +145,F-1,-1,2p 6,2,,1.145,1.285,,-0.778210117 +146,F-1,-1,2p 6,3,,1.16,1.3,,-0.769230769 +147,F-1,-1,2p 6,4,,1.17,1.31,,-0.763358779 +148,F-1,-1,2p 6,6,,1.19,1.33,,-0.751879699 +149,F+7,7,1s 2,6,,0.22,0.08,A,87.5 +150,Fe+2,2,3d 6,4,HS,0.77,0.63,,3.174603175 +151,Fe+2,2,3d 6,4,HS,0.78,0.64,,3.125 +152,Fe+2,2,3d 6,6,LS,0.75,0.61,E,3.278688525 +153,Fe+2,2,3d 6,6,HS,0.92,0.78,R*,2.564102564 +154,Fe+2,2,3d 6,8,HS,1.06,0.92,C,2.173913043 +155,Fe+3,3,3d 5,4,HS,0.63,0.49,*,6.12244898 +156,Fe+3,3,3d 5,5,,0.72,0.58,,5.172413793 +157,Fe+3,3,3d 5,6,LS,0.69,0.55,R,5.454545455 +158,Fe+3,3,3d 5,6,HS,0.785,0.645,R*,4.651162791 +159,Fe+3,3,3d 5,8,HS,0.92,0.78,,3.846153846 +160,Fe+4,4,3d 4,6,,0.725,0.585,R,6.837606838 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4,5,,0.72,0.58,,5.172413793 +230,Mn+3,3,3d 4,6,LS,0.72,0.58,R,5.172413793 +231,Mn+3,3,3d 4,6,HS,0.785,0.645,R*,4.651162791 +232,Mn+4,4,3d 3,4,,0.53,0.39,R,10.25641026 +233,Mn+4,4,3d 3,6,,0.67,0.53,R*,7.547169811 +234,Mn+5,5,3d 2,4,,0.47,0.33,R,15.15151515 +235,Mn+6,6,3d 1,4,,0.395,0.255,,23.52941176 +236,Mn+7,7,3p 6,4,,0.39,0.25,,28 +237,Mn+7,7,3p 6,6,,0.6,0.46,A,15.2173913 +238,Mo+3,3,4d 3,6,,0.83,0.69,E,4.347826087 +239,Mo+4,4,4d 2,6,,0.79,0.65,RM,6.153846154 +240,Mo+5,5,4d 1,4,,0.6,0.46,R,10.86956522 +241,Mo+5,5,4d 1,6,,0.75,0.61,R,8.196721311 +242,Mo+6,6,4p 6,4,,0.55,0.41,R*,14.63414634 +243,Mo+6,6,4p 6,5,,0.64,0.5,,12 +244,Mo+6,6,4p 6,6,,0.73,0.59,R*,10.16949153 +245,Mo+6,6,4p 6,7,,0.87,0.73,,8.219178082 +246,N-3,-3,2p 6,4,,1.32,1.46,,-2.054794521 +247,N+3,3,2s 2,6,,0.3,0.16,A,18.75 +248,N+5,5,1s 2,3,,0.044,-0.104,,-48.07692308 +249,N+5,5,1s 2,4,,0.27,0.13,A,38.46153846 +250,Na+1,1,2p 6,4,,1.13,0.99,,1.01010101 +251,Na+1,1,2p 6,5,,1.14,1,,1 +252,Na+1,1,2p 6,6,,1.16,1.02,,0.980392157 +253,Na+1,1,2p 6,7,,1.26,1.12,,0.892857143 +254,Na+1,1,2p 6,8,,1.32,1.18,,0.847457627 +255,Na+1,1,2p 6,9,,1.38,1.24,C,0.806451613 +256,Na+1,1,2p 6,12,,1.53,1.39,,0.71942446 +257,Nb+3,3,4d 2,6,,0.86,0.72,,4.166666667 +258,Nb+4,4,4d 1,6,,0.82,0.68,RE,5.882352941 +259,Nb+4,4,4d 1,8,,0.93,0.79,,5.063291139 +260,Nb+5,5,4p 6,4,,0.62,0.48,C,10.41666667 +261,Nb+5,5,4p 6,6,,0.78,0.64,,7.8125 +262,Nb+5,5,4p 6,7,,0.83,0.69,C,7.246376812 +263,Nb+5,5,4p 6,8,,0.88,0.74,,6.756756757 +264,Nd+2,2,4f 4,8,,1.43,1.29,,1.550387597 +265,Nd+2,2,4f 4,9,,1.49,1.35,,1.481481481 +266,Nd+3,3,4f 3,6,,1.123,0.983,R,3.051881994 +267,Nd+3,3,4f 3,8,,1.249,1.109,R*,2.705139766 +268,Nd+3,3,4f 3,9,,1.303,1.163,R,2.579535684 +269,Nd+3,3,4f 3,12,,1.41,1.27,E,2.362204724 +270,Ni+2,2,3d 8,4,,0.69,0.55,,3.636363636 +271,Ni+2,2,3d 8,4,,0.63,0.49,,4.081632653 +272,Ni+2,2,3d 8,5,,0.77,0.63,E,3.174603175 +273,Ni+2,2,3d 8,6,,0.83,0.69,R*,2.898550725 +274,Ni+3,3,3d 7,6,LS,0.7,0.56,R*,5.357142857 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5,12,,1.38,1.24,C,2.419354839 +394,Sn+4,4,4d 10,4,,0.69,0.55,R,7.272727273 +395,Sn+4,4,4d 10,5,,0.76,0.62,C,6.451612903 +396,Sn+4,4,4d 10,6,,0.83,0.69,R*,5.797101449 +397,Sn+4,4,4d 10,7,,0.89,0.75,,5.333333333 +398,Sn+4,4,4d 10,8,,0.95,0.81,C,4.938271605 +399,Sr+2,2,4p 6,6,,1.32,1.18,,1.694915254 +400,Sr+2,2,4p 6,7,,1.35,1.21,,1.652892562 +401,Sr+2,2,4p 6,8,,1.4,1.26,,1.587301587 +402,Sr+2,2,4p 6,9,,1.45,1.31,,1.526717557 +403,Sr+2,2,4p 6,10,,1.5,1.36,C,1.470588235 +404,Sr+2,2,4p 6,12,,1.58,1.44,C,1.388888889 +405,Ta+3,3,5d 2,6,,0.86,0.72,E,4.166666667 +406,Ta+4,4,5d 1,6,,0.82,0.68,E,5.882352941 +407,Ta+5,5,5p 6,6,,0.78,0.64,,7.8125 +408,Ta+5,5,5p 6,7,,0.83,0.69,,7.246376812 +409,Ta+5,5,5p 6,8,,0.88,0.74,,6.756756757 +410,Tb+3,3,4f 8,6,,1.063,0.923,R,3.250270856 +411,Tb+3,3,4f 8,7,,1.12,0.98,E,3.06122449 +412,Tb+3,3,4f 8,8,,1.18,1.04,R,2.884615385 +413,Tb+3,3,4f 8,9,,1.235,1.095,R,2.739726027 +414,Tb+4,4,4f 7,6,,0.9,0.76,R,5.263157895 +415,Tb+4,4,4f 7,8,,1.02,0.88,,4.545454545 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2,6,,1.64,1.5,R,0.666666667 +439,Tl+1,1,6s 2,8,,1.73,1.59,R,0.628930818 +440,Tl+1,1,6s 2,12,,1.84,1.7,RE,0.588235294 +441,Tl+3,3,5d 10,4,,0.89,0.75,,4 +442,Tl+3,3,5d 10,6,,1.025,0.885,R,3.389830508 +443,Tl+3,3,5d 10,8,,1.12,0.98,C,3.06122449 +444,Tm+2,2,4f 13,6,,1.17,1.03,,1.941747573 +445,Tm+2,2,4f 13,7,,1.23,1.09,,1.834862385 +446,Tm+3,3,4f 12,6,,1.02,0.88,R,3.409090909 +447,Tm+3,3,4f 12,8,,1.134,0.994,R,3.018108652 +448,Tm+3,3,4f 12,9,,1.192,1.052,R,2.851711027 +449,U+3,3,5f 3,6,,1.165,1.025,R,2.926829268 +450,U+4,4,5f 2,6,,1.03,0.89,,4.494382022 +451,U+4,4,5f 2,7,,1.09,0.95,E,4.210526316 +452,U+4,4,5f 2,8,,1.14,1,R*,4 +453,U+4,4,5f 2,9,,1.19,1.05,,3.80952381 +454,U+4,4,5f 2,12,,1.31,1.17,E,3.418803419 +455,U+5,5,5f 1,6,,0.9,0.76,,6.578947368 +456,U+5,5,5f 1,7,,0.98,0.84,E,5.952380952 +457,U+6,6,6p 6,2,,0.59,0.45,,13.33333333 +458,U+6,6,6p 6,4,,0.66,0.52,,11.53846154 +459,U+6,6,6p 6,6,,0.87,0.73,*,8.219178082 +460,U+6,6,6p 6,7,,0.95,0.81,E,7.407407407 +461,U+6,6,6p 6,8,,1,0.86,,6.976744186 +462,V+2,2,3d 3,6,,0.93,0.79,,2.53164557 +463,V+3,3,3d 2,6,,0.78,0.64,R*,4.6875 +464,V+4,4,3d 1,5,,0.67,0.53,,7.547169811 +465,V+4,4,3d 1,6,,0.72,0.58,R*,6.896551724 +466,V+4,4,3d 1,8,,0.86,0.72,E,5.555555556 +467,V+5,5,3p 6,4,,0.495,0.355,R*,14.08450704 +468,V+5,5,3p 6,5,,0.6,0.46,*,10.86956522 +469,V+5,5,3p 6,6,,0.68,0.54,,9.259259259 +470,W+4,4,5d 2,6,,0.8,0.66,RM,6.060606061 +471,W+5,5,5d 1,6,,0.76,0.62,R,8.064516129 +472,W+6,6,5p 6,4,,0.56,0.42,*,14.28571429 +473,W+6,6,5p 6,5,,0.65,0.51,,11.76470588 +474,W+6,6,5p 6,6,,0.74,0.6,*,10 +475,Xe+8,8,4d 10,4,,0.54,0.4,,20 +476,Xe+8,8,4d 10,6,,0.62,0.48,,16.66666667 +477,Y+3,3,4p 6,6,,1.04,0.9,R*,3.333333333 +478,Y+3,3,4p 6,7,,1.1,0.96,,3.125 +479,Y+3,3,4p 6,8,,1.159,1.019,R*,2.944062807 +480,Y+3,3,4p 6,9,,1.215,1.075,R,2.790697674 +481,Yb+2,2,4f 14,6,,1.16,1.02,,1.960784314 +482,Yb+2,2,4f 14,7,,1.22,1.08,E,1.851851852 +483,Yb+2,2,4f 14,8,,1.28,1.14,,1.754385965 +484,Yb+3,3,4f 13,6,,1.008,0.868,R*,3.456221198 +485,Yb+3,3,4f 13,7,,1.065,0.925,E,3.243243243 +486,Yb+3,3,4f 13,8,,1.125,0.985,R,3.045685279 +487,Yb+3,3,4f 13,9,,1.182,1.042,R,2.879078695 +488,Zn+2,2,3d 10,4,,0.74,0.6,*,3.333333333 +489,Zn+2,2,3d 10,5,,0.82,0.68,*,2.941176471 +490,Zn+2,2,3d 10,6,,0.88,0.74,R*,2.702702703 +491,Zn+2,2,3d 10,8,,1.04,0.9,C,2.222222222 +492,Zr+4,4,4p 6,4,,0.73,0.59,R,6.779661017 +493,Zr+4,4,4p 6,5,,0.8,0.66,C,6.060606061 +494,Zr+4,4,4p 6,6,,0.86,0.72,R*,5.555555556 +495,Zr+4,4,4p 6,7,,0.92,0.78,*,5.128205128 +496,Zr+4,4,4p 6,8,,0.98,0.84,*,4.761904762 +497,Zr+4,4,4p 6,9,,1.03,0.89,,4.494382022 +498,Sn+2,2,?,6,,1.29,1.15,, +,Nh+1,1,?,6,,1.6,1.46,, +,Ha+1,1,,6,,2.3,2.16,, +,Ma+1,1,,6,,2.31,2.17,, +,Hy+1,1,,6,,2.31,2.17,, +,Az+1,1,,6,,2.64,2.5,, +,Fa+1,1,,6,,2.67,2.53,, +,Im+1,1,,6,,2.72,2.58,, +,Dm+1,1,,6,,2.86,2.72,, +,Ea+1,1,,6,,2.88,2.74,, +,Gu+1,1,,6,,2.92,2.78,, +,Tn+1,1,,6,,3.06,2.92,, +,Fo-1,1,,6,,1.5,1.36,, +,Af+1,1,,6,,2.91,2.77,, diff --git a/perovskite-predictor/TableS1.csv b/perovskite-predictor/TableS1.csv new file mode 100644 index 0000000000000000000000000000000000000000..8145b442f39c2322331a5a69f571137cc5ca6a02 --- /dev/null +++ b/perovskite-predictor/TableS1.csv @@ -0,0 +1,577 @@ +ABX3,exp_label,is_train,A,B,X,nA,nB,nX,rA (Ang),rB (Ang),rX (Ang),t,tau,t_pred,tau_pred,tau_prob +AgBrO3,-1.0,1,Ag,Br,O,1,5,-2,1.28,0.31,1.4,1.11,6.43,-1,-1,0.05 +AgCdBr3,-1.0,1,Ag,Cd,Br,1,2,-1,1.28,0.95,1.96,0.79,5.58,-1,-1,0.12 +PbAgBr3,-1.0,1,Pb,Ag,Br,2,1,-1,1.49,1.15,1.96,0.78,7.71,-1,-1,0.01 +AgCaCl3,-1.0,1,Ag,Ca,Cl,1,2,-1,1.28,1.0,1.81,0.78,6.0,-1,-1,0.07 +AgClO3,-1.0,1,Ag,Cl,O,1,5,-2,1.28,0.12,1.4,1.25,15.17,-1,-1,0.0 +AgMgCl3,-1.0,1,Ag,Mg,Cl,1,2,-1,1.28,0.72,1.81,0.86,4.6,1,-1,0.34 +AgSnCl3,-1.0,1,Ag,Sn,Cl,1,2,-1,1.28,1.15,1.81,0.74,10.97,-1,-1,0.0 +AgCoF3,1.0,1,Ag,Co,F,1,2,-1,1.28,0.74,1.33,0.89,3.96,1,1,0.64 +AgCuF3,1.0,1,Ag,Cu,F,1,2,-1,1.28,0.73,1.33,0.9,3.94,1,1,0.64 +AgMgF3,1.0,1,Ag,Mg,F,1,2,-1,1.28,0.72,1.33,0.9,3.94,1,1,0.65 +AgMnF3,1.0,1,Ag,Mn,F,1,2,-1,1.28,0.83,1.33,0.85,4.16,1,1,0.54 +AgNiF3,1.0,1,Ag,Ni,F,1,2,-1,1.28,0.69,1.33,0.91,3.93,1,1,0.65 +PbAgF3,-1.0,1,Pb,Ag,F,2,1,-1,1.49,1.15,1.33,0.8,7.16,-1,-1,0.02 +AgZnF3,1.0,1,Ag,Zn,F,1,2,-1,1.28,0.74,1.33,0.89,3.95,1,1,0.64 +AgNO3,-1.0,1,Ag,N,O,1,5,-2,1.28,0.13,1.4,1.24,14.07,-1,-1,0.0 +AgNbO3,1.0,1,Ag,Nb,O,1,5,-2,1.28,0.64,1.4,0.93,4.07,1,1,0.58 +AgPO3,-1.0,1,Ag,P,O,1,5,-2,1.28,0.38,1.4,1.06,5.46,-1,-1,0.13 +AgSbO3,-1.0,1,Ag,Sb,O,1,5,-2,1.28,0.6,1.4,0.95,4.15,1,1,0.55 +AgTaO3,1.0,1,Ag,Ta,O,1,5,-2,1.28,0.64,1.4,0.93,4.07,1,1,0.58 +AgVO3,-1.0,1,Ag,V,O,1,5,-2,1.28,0.54,1.4,0.98,4.34,1,-1,0.46 +AlBO3,-1.0,1,Al,B,O,3,3,-2,0.54,0.27,1.4,0.82,4.88,-1,-1,0.25 +BiAlO3,1.0,1,Bi,Al,O,3,3,-2,1.17,0.54,1.4,0.94,2.0,1,1,0.97 +CeAlO3,1.0,1,Ce,Al,O,3,3,-2,1.34,0.54,1.4,1.0,1.8,1,1,0.97 +ErAlO3,1.0,1,Er,Al,O,3,3,-2,1.06,0.54,1.4,0.9,2.3,1,1,0.95 +EuAlO3,1.0,1,Eu,Al,O,3,3,-2,1.12,0.54,1.4,0.92,2.12,1,1,0.96 +FeAlO3,-1.0,1,Fe,Al,O,3,3,-2,0.78,0.54,1.4,0.8,5.22,-1,-1,0.17 +LaAlO3,1.0,1,La,Al,O,3,3,-2,1.36,0.54,1.4,1.01,1.79,1,1,0.97 +NdAlO3,1.0,1,Nd,Al,O,3,3,-2,1.27,0.54,1.4,0.98,1.85,1,1,0.97 +PrAlO3,1.0,1,Pr,Al,O,3,3,-2,1.18,0.54,1.4,0.94,1.98,1,1,0.97 +SmAlO3,1.0,1,Sm,Al,O,3,3,-2,1.24,0.54,1.4,0.96,1.89,1,1,0.97 +TbAlO3,1.0,1,Tb,Al,O,3,3,-2,1.1,0.54,1.4,0.91,2.19,1,1,0.96 +TmAlO3,1.0,1,Tm,Al,O,3,3,-2,1.05,0.54,1.4,0.9,2.34,1,1,0.95 +YAlO3,1.0,1,Y,Al,O,3,3,-2,1.08,0.54,1.4,0.9,2.26,1,1,0.96 +YbAlO3,1.0,1,Yb,Al,O,3,3,-2,1.04,0.54,1.4,0.89,2.38,1,1,0.95 +BaAmO3,1.0,1,Ba,Am,O,2,4,-2,1.61,0.85,1.4,0.95,3.58,1,1,0.78 +SrAmO3,1.0,1,Sr,Am,O,2,4,-2,1.44,0.85,1.4,0.89,4.07,1,1,0.58 +AmVO3,1.0,1,Am,V,O,4,2,-2,0.95,0.79,1.4,0.76,11.85,-1,-1,0.0 +LiAsO3,-1.0,1,Li,As,O,1,5,-2,0.92,0.46,1.4,0.88,4.93,1,-1,0.24 +NaAsO3,-1.0,1,Na,As,O,1,5,-2,1.39,0.46,1.4,1.06,4.78,-1,-1,0.28 +SbAsO3,-1.0,1,Sb,As,O,3,3,-2,0.76,0.58,1.4,0.77,7.96,-1,-1,0.01 +CrBO3,-1.0,1,Cr,B,O,3,3,-2,0.62,0.27,1.4,0.85,4.49,1,-1,0.39 +ErBO3,-1.0,1,Er,B,O,3,3,-2,1.06,0.27,1.4,1.04,4.8,1,-1,0.27 +EuBO3,-1.0,1,Eu,B,O,3,3,-2,1.12,0.27,1.4,1.07,4.93,-1,-1,0.24 +FeBO3,-1.0,1,Fe,B,O,3,3,-2,0.78,0.27,1.4,0.92,4.35,1,-1,0.45 +GdBO3,-1.0,1,Gd,B,O,3,3,-2,1.11,0.27,1.4,1.06,4.9,-1,-1,0.25 +HoBO3,-1.0,1,Ho,B,O,3,3,-2,1.12,0.27,1.4,1.07,4.93,-1,-1,0.24 +InBO3,-1.0,1,In,B,O,3,3,-2,0.92,0.27,1.4,0.98,4.52,1,-1,0.38 +LaBO3,-1.0,1,La,B,O,3,3,-2,1.36,0.27,1.4,1.17,5.53,-1,-1,0.12 +ScBO3,-1.0,1,Sc,B,O,3,3,-2,0.87,0.27,1.4,0.96,4.45,1,-1,0.41 +TmBO3,-1.0,1,Tm,B,O,3,3,-2,1.05,0.27,1.4,1.04,4.78,1,-1,0.28 +VBO3,-1.0,1,V,B,O,3,3,-2,0.64,0.27,1.4,0.86,4.42,1,-1,0.42 +YBO3,-1.0,1,Y,B,O,3,3,-2,1.08,0.27,1.4,1.05,4.83,1,-1,0.27 +CsBaBr3,-1.0,1,Cs,Ba,Br,1,2,-1,1.88,1.35,1.96,0.82,4.66,-1,-1,0.32 +KBaBr3,-1.0,1,K,Ba,Br,1,2,-1,1.64,1.35,1.96,0.77,6.69,-1,-1,0.03 +BaNaBr3,-1.0,1,Ba,Na,Br,2,1,-1,1.61,1.02,1.96,0.85,4.84,1,-1,0.26 +RbBaBr3,-1.0,1,Rb,Ba,Br,1,2,-1,1.72,1.35,1.96,0.79,5.71,-1,-1,0.1 +BaCO3,-1.0,1,Ba,C,O,2,4,-2,1.61,0.16,1.4,1.36,13.47,-1,-1,0.0 +BaCeO3,1.0,1,Ba,Ce,O,2,4,-2,1.61,0.87,1.4,0.94,3.62,1,1,0.76 +CsBaCl3,-1.0,1,Cs,Ba,Cl,1,2,-1,1.88,1.35,1.81,0.83,4.55,1,-1,0.37 +KBaCl3,-1.0,1,K,Ba,Cl,1,2,-1,1.64,1.35,1.81,0.77,6.58,-1,-1,0.04 +BaLiCl3,-1.0,1,Ba,Li,Cl,2,1,-1,1.61,0.76,1.81,0.94,4.03,1,1,0.61 +BaNaCl3,-1.0,1,Ba,Na,Cl,2,1,-1,1.61,1.02,1.81,0.85,4.69,1,-1,0.31 +BaCoO3,-1.0,1,Ba,Co,O,2,4,-2,1.61,0.53,1.4,1.1,4.11,-1,1,0.57 +BaCrO3,-1.0,1,Ba,Cr,O,2,4,-2,1.61,0.55,1.4,1.09,4.0,-1,1,0.62 +CsBaF3,-1.0,1,Cs,Ba,F,1,2,-1,1.88,1.35,1.33,0.85,4.19,1,-1,0.53 +KBaF3,-1.0,1,K,Ba,F,1,2,-1,1.64,1.35,1.33,0.78,6.23,-1,-1,0.06 +BaGeO3,-1.0,1,Ba,Ge,O,2,4,-2,1.61,0.53,1.4,1.1,4.11,-1,1,0.57 +BaHfO3,1.0,1,Ba,Hf,O,2,4,-2,1.61,0.71,1.4,1.01,3.51,1,1,0.8 +BaIrO3,1.0,1,Ba,Ir,O,2,4,-2,1.61,0.62,1.4,1.05,3.68,1,1,0.74 +BaMnO3,-1.0,1,Ba,Mn,O,2,4,-2,1.61,0.53,1.4,1.1,4.11,-1,1,0.57 +BaMoO3,1.0,1,Ba,Mo,O,2,4,-2,1.61,0.65,1.4,1.04,3.62,1,1,0.77 +BaNpO3,1.0,1,Ba,Np,O,2,4,-2,1.61,0.87,1.4,0.94,3.62,1,1,0.76 +BaPaO3,1.0,1,Ba,Pa,O,2,4,-2,1.61,0.9,1.4,0.93,3.71,1,1,0.74 +BaPbO3,1.0,1,Ba,Pb,O,2,4,-2,1.61,0.78,1.4,0.98,3.49,1,1,0.8 +BaSiO3,-1.0,1,Ba,Si,O,2,4,-2,1.61,0.4,1.4,1.18,5.28,-1,-1,0.16 +BaThO3,1.0,1,Ba,Th,O,2,4,-2,1.61,0.94,1.4,0.91,3.86,1,1,0.68 +BaTiO3,1.0,1,Ba,Ti,O,2,4,-2,1.61,0.6,1.4,1.06,3.75,-1,1,0.72 +BaUO3,1.0,1,Ba,U,O,2,4,-2,1.61,0.89,1.4,0.93,3.68,1,1,0.75 +KBeCl3,-1.0,1,K,Be,Cl,1,2,-1,1.64,0.45,1.81,1.08,5.84,-1,-1,0.09 +NaBeCl3,-1.0,1,Na,Be,Cl,1,2,-1,1.39,0.45,1.81,1.0,5.76,1,-1,0.09 +RbBeCl3,-1.0,1,Rb,Be,Cl,1,2,-1,1.72,0.45,1.81,1.1,5.87,-1,-1,0.08 +TlBeCl3,-1.0,1,Tl,Be,Cl,1,2,-1,1.7,0.45,1.81,1.1,5.86,-1,-1,0.08 +CsBeF3,1.0,1,Cs,Be,F,1,2,-1,1.88,0.45,1.33,1.28,4.88,-1,-1,0.25 +RbBeF3,-1.0,1,Rb,Be,F,1,2,-1,1.72,0.45,1.33,1.21,4.81,-1,-1,0.27 +BiInO3,1.0,1,Bi,In,O,3,3,-2,1.17,0.8,1.4,0.83,4.29,1,-1,0.48 +KBiO3,-1.0,1,K,Bi,O,1,5,-2,1.64,0.76,1.4,1.0,3.65,1,1,0.76 +LiBiO3,-1.0,1,Li,Bi,O,1,5,-2,0.92,0.76,1.4,0.76,7.18,-1,-1,0.02 +BiMnO3,1.0,1,Bi,Mn,O,3,3,-2,1.17,0.64,1.4,0.89,2.31,1,1,0.95 +NaBiO3,-1.0,1,Na,Bi,O,1,5,-2,1.39,0.76,1.4,0.91,3.87,1,1,0.67 +BiScO3,1.0,1,Bi,Sc,O,3,3,-2,1.17,0.74,1.4,0.85,3.32,1,1,0.84 +CsBrO3,-1.0,1,Cs,Br,O,1,5,-2,1.88,0.31,1.4,1.36,6.88,-1,-1,0.03 +KBrO3,-1.0,1,K,Br,O,1,5,-2,1.64,0.31,1.4,1.26,6.69,-1,-1,0.03 +NaBrO3,-1.0,1,Na,Br,O,1,5,-2,1.39,0.31,1.4,1.15,6.5,-1,-1,0.04 +RbBrO3,-1.0,1,Rb,Br,O,1,5,-2,1.72,0.31,1.4,1.29,6.75,-1,-1,0.03 +TlBrO3,-1.0,1,Tl,Br,O,1,5,-2,1.7,0.31,1.4,1.28,6.74,-1,-1,0.03 +CaLiBr3,-1.0,1,Ca,Li,Br,2,1,-1,1.34,0.76,1.96,0.86,4.8,1,-1,0.28 +NaCaBr3,-1.0,1,Na,Ca,Br,1,2,-1,1.39,1.0,1.96,0.8,5.18,-1,-1,0.18 +CsCdBr3,1.0,1,Cs,Cd,Br,1,2,-1,1.88,0.95,1.96,0.93,3.96,1,1,0.63 +NaCdBr3,-1.0,1,Na,Cd,Br,1,2,-1,1.39,0.95,1.96,0.81,4.91,-1,-1,0.24 +RbCdBr3,1.0,1,Rb,Cd,Br,1,2,-1,1.72,0.95,1.96,0.89,4.11,1,1,0.56 +KCoBr3,-1.0,1,K,Co,Br,1,2,-1,1.64,0.74,1.96,0.94,4.42,1,-1,0.42 +LiCoBr3,-1.0,1,Li,Co,Br,1,2,-1,0.92,0.74,1.96,0.75,7.48,-1,-1,0.01 +CsHgBr3,1.0,1,Cs,Hg,Br,1,2,-1,1.88,1.02,1.96,0.91,3.94,1,1,0.65 +CsMnBr3,-1.0,1,Cs,Mn,Br,1,2,-1,1.88,0.83,1.96,0.97,4.13,1,1,0.56 +CsNiBr3,-1.0,1,Cs,Ni,Br,1,2,-1,1.88,0.69,1.96,1.02,4.56,1,-1,0.36 +CsSnBr3,1.0,1,Cs,Sn,Br,1,2,-1,1.88,1.15,1.96,0.87,4.03,1,1,0.6 +CsTiBr3,-1.0,1,Cs,Ti,Br,1,2,-1,1.88,0.86,1.96,0.96,4.07,1,1,0.58 +LiMgBr3,-1.0,1,Li,Mg,Br,1,2,-1,0.92,0.72,1.96,0.76,6.94,-1,-1,0.03 +SrLiBr3,-1.0,1,Sr,Li,Br,2,1,-1,1.44,0.76,1.96,0.88,4.51,1,-1,0.38 +NaMgBr3,-1.0,1,Na,Mg,Br,1,2,-1,1.39,0.72,1.96,0.88,4.66,1,-1,0.32 +RbMnBr3,-1.0,1,Rb,Mn,Br,1,2,-1,1.72,0.83,1.96,0.93,4.21,1,-1,0.52 +SrNaBr3,-1.0,1,Sr,Na,Br,2,1,-1,1.44,1.02,1.96,0.81,6.11,-1,-1,0.06 +RbNiBr3,-1.0,1,Rb,Ni,Br,1,2,-1,1.72,0.69,1.96,0.98,4.57,1,-1,0.36 +CdCO3,-1.0,1,Cd,C,O,2,4,-2,1.31,0.16,1.4,1.23,12.54,-1,-1,0.0 +CoCO3,-1.0,1,Co,C,O,2,4,-2,0.9,0.16,1.4,1.04,11.26,1,-1,0.0 +MgCO3,-1.0,1,Mg,C,O,2,4,-2,0.89,0.16,1.4,1.04,11.23,1,-1,0.0 +PbCO3,-1.0,1,Pb,C,O,2,4,-2,1.49,0.16,1.4,1.31,13.1,-1,-1,0.0 +SrCO3,-1.0,1,Sr,C,O,2,4,-2,1.44,0.16,1.4,1.29,12.94,-1,-1,0.0 +CsCaCl3,1.0,1,Cs,Ca,Cl,1,2,-1,1.88,1.0,1.81,0.93,3.79,1,1,0.71 +CaCuCl3,-1.0,1,Ca,Cu,Cl,2,1,-1,1.34,0.77,1.81,0.86,4.63,1,-1,0.33 +KCaCl3,1.0,1,K,Ca,Cl,1,2,-1,1.64,1.0,1.81,0.87,4.13,1,1,0.56 +NaCaCl3,-1.0,1,Na,Ca,Cl,1,2,-1,1.39,1.0,1.81,0.81,5.03,-1,-1,0.21 +RbCaCl3,1.0,1,Rb,Ca,Cl,1,2,-1,1.72,1.0,1.81,0.89,3.98,1,1,0.63 +CsCaF3,1.0,1,Cs,Ca,F,1,2,-1,1.88,1.0,1.33,0.97,3.31,1,1,0.84 +KCaF3,1.0,1,K,Ca,F,1,2,-1,1.64,1.0,1.33,0.9,3.65,1,1,0.76 +CaLiF3,-1.0,1,Ca,Li,F,2,1,-1,1.34,0.76,1.33,0.9,3.97,1,1,0.63 +NaCaF3,-1.0,1,Na,Ca,F,1,2,-1,1.39,1.0,1.33,0.83,4.55,1,-1,0.36 +CaHfO3,1.0,1,Ca,Hf,O,2,4,-2,1.34,0.71,1.4,0.92,3.91,1,1,0.66 +KCaI3,-1.0,1,K,Ca,I,1,2,-1,1.64,1.0,2.2,0.85,4.52,1,-1,0.38 +NaCaI3,-1.0,1,Na,Ca,I,1,2,-1,1.39,1.0,2.2,0.79,5.42,-1,-1,0.14 +RbCaI3,-1.0,1,Rb,Ca,I,1,2,-1,1.72,1.0,2.2,0.87,4.37,1,-1,0.44 +CaIrO3,1.0,1,Ca,Ir,O,2,4,-2,1.34,0.62,1.4,0.96,3.86,1,1,0.68 +CaNbO3,1.0,1,Ca,Nb,O,2,4,-2,1.34,0.68,1.4,0.93,3.87,1,1,0.67 +CaPbO3,1.0,1,Ca,Pb,O,2,4,-2,1.34,0.78,1.4,0.89,4.12,1,1,0.56 +CaRuO3,1.0,1,Ca,Ru,O,2,4,-2,1.34,0.62,1.4,0.96,3.87,1,1,0.68 +CaSiO3,1.0,1,Ca,Si,O,2,4,-2,1.34,0.4,1.4,1.08,5.04,-1,-1,0.21 +CaSnO3,1.0,1,Ca,Sn,O,2,4,-2,1.34,0.69,1.4,0.93,3.88,1,1,0.67 +CaTiO3,1.0,1,Ca,Ti,O,2,4,-2,1.34,0.6,1.4,0.97,3.88,1,1,0.67 +CaUO3,1.0,1,Ca,U,O,2,4,-2,1.34,0.89,1.4,0.85,4.93,1,-1,0.24 +CaVO3,1.0,1,Ca,V,O,2,4,-2,1.34,0.58,1.4,0.98,3.93,1,1,0.65 +CaZrO3,1.0,1,Ca,Zr,O,2,4,-2,1.34,0.72,1.4,0.91,3.94,1,1,0.65 +CdCuCl3,-1.0,1,Cd,Cu,Cl,2,1,-1,1.31,0.77,1.81,0.86,4.75,1,-1,0.29 +KCdCl3,1.0,1,K,Cd,Cl,1,2,-1,1.64,0.95,1.81,0.88,4.07,1,1,0.59 +NaCdCl3,-1.0,1,Na,Cd,Cl,1,2,-1,1.39,0.95,1.81,0.82,4.75,-1,-1,0.29 +RbCdCl3,1.0,1,Rb,Cd,Cl,1,2,-1,1.72,0.95,1.81,0.9,3.96,1,1,0.64 +TlCdCl3,1.0,1,Tl,Cd,Cl,1,2,-1,1.7,0.95,1.81,0.9,3.98,1,1,0.63 +CsCdF3,1.0,1,Cs,Cd,F,1,2,-1,1.88,0.95,1.33,1.0,3.3,1,1,0.84 +KCdF3,1.0,1,K,Cd,F,1,2,-1,1.64,0.95,1.33,0.92,3.56,1,1,0.78 +NaCdF3,-1.0,1,Na,Cd,F,1,2,-1,1.39,0.95,1.33,0.84,4.24,1,-1,0.5 +RbCdF3,1.0,1,Rb,Cd,F,1,2,-1,1.72,0.95,1.33,0.95,3.45,1,1,0.81 +TlCdF3,1.0,1,Tl,Cd,F,1,2,-1,1.7,0.95,1.33,0.94,3.48,1,1,0.8 +CdGeO3,1.0,1,Cd,Ge,O,2,4,-2,1.31,0.53,1.4,0.99,4.1,1,1,0.57 +KCdI3,-1.0,1,K,Cd,I,1,2,-1,1.64,0.95,2.2,0.86,4.48,1,-1,0.4 +NaCdI3,-1.0,1,Na,Cd,I,1,2,-1,1.39,0.95,2.2,0.81,5.16,-1,-1,0.18 +TlCdI3,-1.0,1,Tl,Cd,I,1,2,-1,1.7,0.95,2.2,0.88,4.39,1,-1,0.43 +CdPbO3,-1.0,1,Cd,Pb,O,2,4,-2,1.31,0.78,1.4,0.88,4.25,1,-1,0.5 +CdSO3,-1.0,1,Cd,S,O,2,4,-2,1.31,0.37,1.4,1.08,5.38,-1,-1,0.14 +CdSeO3,-1.0,1,Cd,Se,O,2,4,-2,1.31,0.5,1.4,1.01,4.24,1,-1,0.5 +TeCdO3,-1.0,1,Te,Cd,O,4,2,-2,0.97,0.95,1.4,0.71,181.51,-1,-1,0.0 +CeCrO3,1.0,1,Ce,Cr,O,4,2,-2,1.14,0.8,1.4,0.82,1.84,-1,1,0.97 +CeFeO3,1.0,1,Ce,Fe,O,4,2,-2,1.14,0.78,1.4,0.82,1.2,-1,1,0.99 +CeLuO3,1.0,1,Ce,Lu,O,3,3,-2,1.34,0.86,1.4,0.86,3.18,1,1,0.87 +SrCeO3,1.0,1,Sr,Ce,O,2,4,-2,1.44,0.87,1.4,0.88,4.18,1,1,0.53 +CeVO3,1.0,1,Ce,V,O,4,2,-2,1.14,0.79,1.4,0.82,1.51,-1,1,0.98 +KClO3,-1.0,1,K,Cl,O,1,5,-2,1.64,0.12,1.4,1.41,15.89,-1,-1,0.0 +RbClO3,-1.0,1,Rb,Cl,O,1,5,-2,1.72,0.12,1.4,1.45,16.05,-1,-1,0.0 +RbCoCl3,-1.0,1,Rb,Co,Cl,1,2,-1,1.72,0.74,1.81,0.98,4.19,1,-1,0.53 +CsCrCl3,-1.0,1,Cs,Cr,Cl,1,2,-1,1.88,0.8,1.81,1.0,4.01,1,1,0.61 +CrLiCl3,-1.0,1,Cr,Li,Cl,2,1,-1,0.8,0.76,1.81,0.72,39.43,-1,-1,0.0 +NaCrCl3,-1.0,1,Na,Cr,Cl,1,2,-1,1.39,0.8,1.81,0.87,4.41,1,-1,0.43 +RbCrCl3,1.0,1,Rb,Cr,Cl,1,2,-1,1.72,0.8,1.81,0.96,4.07,1,1,0.58 +CsEuCl3,1.0,1,Cs,Eu,Cl,1,2,-1,1.88,1.17,1.81,0.88,3.94,1,1,0.65 +CsFeCl3,-1.0,1,Cs,Fe,Cl,1,2,-1,1.88,0.78,1.81,1.01,4.06,1,1,0.59 +CsGeCl3,-1.0,1,Cs,Ge,Cl,1,2,-1,1.88,0.73,1.81,1.03,4.2,1,-1,0.52 +CsHgCl3,1.0,1,Cs,Hg,Cl,1,2,-1,1.88,1.02,1.81,0.92,3.79,1,1,0.71 +CsMnCl3,1.0,1,Cs,Mn,Cl,1,2,-1,1.88,0.83,1.81,0.99,3.95,1,1,0.64 +CsNiCl3,-1.0,1,Cs,Ni,Cl,1,2,-1,1.88,0.69,1.81,1.04,4.34,1,-1,0.46 +CsSnCl3,1.0,1,Cs,Sn,Cl,1,2,-1,1.88,1.15,1.81,0.88,3.9,1,1,0.66 +CsSrCl3,1.0,1,Cs,Sr,Cl,1,2,-1,1.88,1.18,1.81,0.87,3.95,1,1,0.64 +CsVCl3,-1.0,1,Cs,V,Cl,1,2,-1,1.88,0.79,1.81,1.0,4.04,1,1,0.6 +RbEuCl3,-1.0,1,Rb,Eu,Cl,1,2,-1,1.72,1.17,1.81,0.84,4.36,1,-1,0.45 +KFeCl3,1.0,1,K,Fe,Cl,1,2,-1,1.64,0.78,1.81,0.94,4.15,1,1,0.55 +RbFeCl3,-1.0,1,Rb,Fe,Cl,1,2,-1,1.72,0.78,1.81,0.96,4.11,1,1,0.57 +KMnCl3,1.0,1,K,Mn,Cl,1,2,-1,1.64,0.83,1.81,0.92,4.08,1,1,0.58 +KNiCl3,-1.0,1,K,Ni,Cl,1,2,-1,1.64,0.69,1.81,0.98,4.37,1,-1,0.44 +KSmCl3,-1.0,1,K,Sm,Cl,1,2,-1,1.64,1.22,1.81,0.81,5.03,-1,-1,0.21 +LiMgCl3,-1.0,1,Li,Mg,Cl,1,2,-1,0.92,0.72,1.81,0.76,6.73,-1,-1,0.03 +LiNiCl3,-1.0,1,Li,Ni,Cl,1,2,-1,0.92,0.69,1.81,0.77,6.26,-1,-1,0.05 +PbLiCl3,-1.0,1,Pb,Li,Cl,2,1,-1,1.49,0.76,1.81,0.91,4.21,1,-1,0.52 +VLiCl3,-1.0,1,V,Li,Cl,2,1,-1,0.79,0.76,1.81,0.72,52.08,-1,-1,0.0 +NaMnCl3,-1.0,1,Na,Mn,Cl,1,2,-1,1.39,0.83,1.81,0.86,4.43,1,-1,0.42 +RbMnCl3,1.0,1,Rb,Mn,Cl,1,2,-1,1.72,0.83,1.81,0.95,4.02,1,1,0.61 +NaNiCl3,-1.0,1,Na,Ni,Cl,1,2,-1,1.39,0.69,1.81,0.91,4.5,1,-1,0.39 +SnNaCl3,-1.0,1,Sn,Na,Cl,2,1,-1,1.15,1.02,1.81,0.74,16.57,-1,-1,0.0 +NaZnCl3,-1.0,1,Na,Zn,Cl,1,2,-1,1.39,0.74,1.81,0.89,4.43,1,-1,0.42 +TlPbCl3,-1.0,1,Tl,Pb,Cl,1,2,-1,1.7,1.19,1.81,0.83,4.53,1,-1,0.37 +RbSrCl3,-1.0,1,Rb,Sr,Cl,1,2,-1,1.72,1.18,1.81,0.83,4.4,1,-1,0.43 +TlSrCl3,-1.0,1,Tl,Sr,Cl,1,2,-1,1.7,1.18,1.81,0.83,4.48,1,-1,0.39 +TlZnCl3,-1.0,1,Tl,Zn,Cl,1,2,-1,1.7,0.74,1.81,0.97,4.21,1,-1,0.52 +DyCoO3,1.0,1,Dy,Co,O,3,3,-2,1.08,0.61,1.4,0.87,2.57,1,1,0.94 +KCoF3,1.0,1,K,Co,F,1,2,-1,1.64,0.74,1.33,1.01,3.58,1,1,0.78 +RbCoF3,1.0,1,Rb,Co,F,1,2,-1,1.72,0.74,1.33,1.04,3.54,1,1,0.79 +TlCoF3,1.0,1,Tl,Co,F,1,2,-1,1.7,0.74,1.33,1.03,3.55,1,1,0.78 +GdCoO3,1.0,1,Gd,Co,O,3,3,-2,1.11,0.61,1.4,0.88,2.43,1,1,0.95 +HoCoO3,1.0,1,Ho,Co,O,3,3,-2,1.12,0.61,1.4,0.89,2.36,1,1,0.95 +KCoI3,-1.0,1,K,Co,I,1,2,-1,1.64,0.74,2.2,0.92,4.74,1,-1,0.29 +LaCoO3,1.0,1,La,Co,O,3,3,-2,1.36,0.61,1.4,0.97,1.64,1,1,0.98 +CoMnO3,-1.0,1,Co,Mn,O,2,4,-2,0.9,0.53,1.4,0.84,5.06,1,-1,0.21 +NdCoO3,1.0,1,Nd,Co,O,3,3,-2,1.27,0.61,1.4,0.94,1.81,1,1,0.97 +PrCoO3,1.0,1,Pr,Co,O,3,3,-2,1.18,0.61,1.4,0.91,2.09,1,1,0.96 +CoSeO3,-1.0,1,Co,Se,O,2,4,-2,0.9,0.5,1.4,0.86,4.92,1,-1,0.24 +CoSiO3,-1.0,1,Co,Si,O,2,4,-2,0.9,0.4,1.4,0.9,5.05,1,-1,0.21 +SrCoO3,1.0,1,Sr,Co,O,2,4,-2,1.44,0.53,1.4,1.04,4.08,1,1,0.58 +TeCoO3,-1.0,1,Te,Co,O,4,2,-2,0.97,0.74,1.4,0.78,5.61,-1,-1,0.11 +CoTiO3,-1.0,1,Co,Ti,O,2,4,-2,0.9,0.6,1.4,0.81,5.81,-1,-1,0.09 +YCoO3,1.0,1,Y,Co,O,3,3,-2,1.08,0.61,1.4,0.87,2.63,1,1,0.93 +DyCrO3,1.0,1,Dy,Cr,O,3,3,-2,1.08,0.62,1.4,0.87,2.61,1,1,0.93 +ErCrO3,1.0,1,Er,Cr,O,3,3,-2,1.06,0.62,1.4,0.86,2.76,1,1,0.92 +EuCrO3,1.0,1,Eu,Cr,O,3,3,-2,1.12,0.62,1.4,0.88,2.39,1,1,0.95 +KCrF3,1.0,1,K,Cr,F,1,2,-1,1.64,0.8,1.33,0.99,3.52,1,1,0.79 +NaCrF3,1.0,1,Na,Cr,F,1,2,-1,1.39,0.8,1.33,0.9,3.81,1,1,0.7 +RbCrF3,1.0,1,Rb,Cr,F,1,2,-1,1.72,0.8,1.33,1.01,3.47,1,1,0.81 +GdCrO3,1.0,1,Gd,Cr,O,3,3,-2,1.11,0.62,1.4,0.88,2.46,1,1,0.94 +LaCrO3,1.0,1,La,Cr,O,3,3,-2,1.36,0.62,1.4,0.97,1.64,1,1,0.98 +LuCrO3,1.0,1,Lu,Cr,O,3,3,-2,1.03,0.62,1.4,0.85,3.0,1,1,0.89 +CrMoO3,-1.0,1,Cr,Mo,O,2,4,-2,0.8,0.65,1.4,0.76,10.01,-1,-1,0.0 +NdCrO3,1.0,1,Nd,Cr,O,3,3,-2,1.27,0.62,1.4,0.94,1.82,1,1,0.97 +PrCrO3,1.0,1,Pr,Cr,O,3,3,-2,1.18,0.62,1.4,0.91,2.11,1,1,0.96 +PuCrO3,1.0,1,Pu,Cr,O,4,2,-2,0.96,0.8,1.4,0.76,12.08,-1,-1,0.0 +ScCrO3,1.0,1,Sc,Cr,O,3,3,-2,0.87,0.62,1.4,0.8,5.51,-1,-1,0.12 +TmCrO3,1.0,1,Tm,Cr,O,3,3,-2,1.05,0.62,1.4,0.86,2.84,1,1,0.91 +VCrO3,-1.0,1,V,Cr,O,3,3,-2,0.64,0.62,1.4,0.72,71.63,-1,-1,0.0 +YCrO3,1.0,1,Y,Cr,O,3,3,-2,1.08,0.62,1.4,0.87,2.67,1,1,0.93 +YbCrO3,1.0,1,Yb,Cr,O,3,3,-2,1.04,0.62,1.4,0.86,2.92,1,1,0.9 +CsDyI3,1.0,1,Cs,Dy,I,1,2,-1,1.88,1.07,2.2,0.88,4.17,1,1,0.54 +CsMgF3,1.0,1,Cs,Mg,F,1,2,-1,1.88,0.72,1.33,1.11,3.57,-1,1,0.78 +CsMnF3,-1.0,1,Cs,Mn,F,1,2,-1,1.88,0.83,1.33,1.05,3.37,1,1,0.83 +CsGeI3,-1.0,1,Cs,Ge,I,1,2,-1,1.88,0.73,2.2,0.98,4.74,1,-1,0.3 +CsMgI3,-1.0,1,Cs,Mg,I,1,2,-1,1.88,0.72,2.2,0.99,4.78,1,-1,0.28 +CsMnI3,-1.0,1,Cs,Mn,I,1,2,-1,1.88,0.83,2.2,0.95,4.42,1,-1,0.42 +CsNiI3,-1.0,1,Cs,Ni,I,1,2,-1,1.88,0.69,2.2,1.0,4.91,1,-1,0.24 +CsPbI3,1.0,1,Cs,Pb,I,1,2,-1,1.88,1.19,2.2,0.85,4.3,1,-1,0.47 +CsSnI3,1.0,1,Cs,Sn,I,1,2,-1,1.88,1.15,2.2,0.86,4.24,1,-1,0.5 +CsSrI3,-1.0,1,Cs,Sr,I,1,2,-1,1.88,1.18,2.2,0.85,4.29,1,-1,0.48 +CsTiI3,-1.0,1,Cs,Ti,I,1,2,-1,1.88,0.86,2.2,0.94,4.35,1,-1,0.45 +CsTmI3,1.0,1,Cs,Tm,I,1,2,-1,1.88,1.03,2.2,0.89,4.17,1,1,0.54 +CsVI3,-1.0,1,Cs,V,I,1,2,-1,1.88,0.79,2.2,0.96,4.53,1,-1,0.37 +CsYbI3,1.0,1,Cs,Yb,I,1,2,-1,1.88,1.02,2.2,0.9,4.17,1,1,0.54 +CsNbO3,-1.0,1,Cs,Nb,O,1,5,-2,1.88,0.64,1.4,1.14,3.91,-1,1,0.66 +CsVO3,-1.0,1,Cs,V,O,1,5,-2,1.88,0.54,1.4,1.2,4.38,-1,-1,0.44 +KCuF3,1.0,1,K,Cu,F,1,2,-1,1.64,0.73,1.33,1.02,3.6,1,1,0.77 +RbCuF3,1.0,1,Rb,Cu,F,1,2,-1,1.72,0.73,1.33,1.05,3.57,1,1,0.78 +TlCuF3,1.0,1,Tl,Cu,F,1,2,-1,1.7,0.73,1.33,1.04,3.58,1,1,0.78 +CuGeO3,-1.0,1,Cu,Ge,O,2,4,-2,0.73,0.53,1.4,0.78,7.25,-1,-1,0.02 +LaCuO3,1.0,1,La,Cu,O,3,3,-2,1.36,0.54,1.4,1.01,1.77,1,1,0.97 +CuNbO3,-1.0,1,Cu,Nb,O,1,5,-2,0.77,0.64,1.4,0.75,7.69,-1,-1,0.01 +CuVO3,-1.0,1,Cu,V,O,1,5,-2,0.77,0.54,1.4,0.79,5.61,-1,-1,0.11 +DyFeO3,1.0,1,Dy,Fe,O,3,3,-2,1.08,0.64,1.4,0.86,2.89,1,1,0.91 +RbDyI3,1.0,1,Rb,Dy,I,1,2,-1,1.72,1.07,2.2,0.85,4.44,1,-1,0.41 +DyMnO3,1.0,1,Dy,Mn,O,3,3,-2,1.08,0.64,1.4,0.86,2.89,1,1,0.91 +DyNiO3,1.0,1,Dy,Ni,O,3,3,-2,1.08,0.6,1.4,0.88,2.5,1,1,0.94 +DyRhO3,1.0,1,Dy,Rh,O,3,3,-2,1.08,0.66,1.4,0.85,3.12,1,1,0.88 +DyTiO3,1.0,1,Dy,Ti,O,3,3,-2,1.08,0.67,1.4,0.85,3.19,1,1,0.86 +DyVO3,1.0,1,Dy,V,O,3,3,-2,1.08,0.64,1.4,0.86,2.84,1,1,0.91 +ErFeO3,1.0,1,Er,Fe,O,3,3,-2,1.06,0.64,1.4,0.85,3.08,1,1,0.88 +ErMnO3,1.0,1,Er,Mn,O,3,3,-2,1.06,0.64,1.4,0.85,3.08,1,1,0.88 +ErNiO3,1.0,1,Er,Ni,O,3,3,-2,1.06,0.6,1.4,0.87,2.63,1,1,0.93 +ErTiO3,1.0,1,Er,Ti,O,3,3,-2,1.06,0.67,1.4,0.84,3.41,1,1,0.82 +ErVO3,1.0,1,Er,V,O,3,3,-2,1.06,0.64,1.4,0.85,3.02,1,1,0.89 +EuFeO3,1.0,1,Eu,Fe,O,3,3,-2,1.12,0.64,1.4,0.87,2.61,1,1,0.93 +EuGaO3,1.0,1,Eu,Ga,O,3,3,-2,1.12,0.62,1.4,0.88,2.42,1,1,0.95 +EuMnO3,1.0,1,Eu,Mn,O,3,3,-2,1.12,0.64,1.4,0.87,2.61,1,1,0.93 +EuNiO3,1.0,1,Eu,Ni,O,3,3,-2,1.12,0.6,1.4,0.89,2.31,1,1,0.95 +EuScO3,1.0,1,Eu,Sc,O,3,3,-2,1.12,0.74,1.4,0.83,3.94,1,1,0.64 +KFeF3,1.0,1,K,Fe,F,1,2,-1,1.64,0.78,1.33,1.0,3.53,1,1,0.79 +NaFeF3,1.0,1,Na,Fe,F,1,2,-1,1.39,0.78,1.33,0.91,3.79,1,1,0.71 +TlFeF3,1.0,1,Tl,Fe,F,1,2,-1,1.7,0.78,1.33,1.02,3.5,1,1,0.8 +KHgF3,1.0,1,K,Hg,F,1,2,-1,1.64,1.02,1.33,0.89,3.69,1,1,0.74 +KMgF3,1.0,1,K,Mg,F,1,2,-1,1.64,0.72,1.33,1.02,3.61,1,1,0.77 +KMnF3,1.0,1,K,Mn,F,1,2,-1,1.64,0.83,1.33,0.97,3.5,1,1,0.8 +KNiF3,1.0,1,K,Ni,F,1,2,-1,1.64,0.69,1.33,1.04,3.67,1,1,0.75 +KVF3,1.0,1,K,V,F,1,2,-1,1.64,0.79,1.33,0.99,3.53,1,1,0.79 +KZnF3,1.0,1,K,Zn,F,1,2,-1,1.64,0.74,1.33,1.01,3.58,1,1,0.78 +LiMgF3,-1.0,1,Li,Mg,F,1,2,-1,0.92,0.72,1.33,0.78,6.06,-1,-1,0.07 +MnLiF3,-1.0,1,Mn,Li,F,2,1,-1,0.96,0.76,1.33,0.77,8.56,-1,-1,0.0 +PbLiF3,-1.0,1,Pb,Li,F,2,1,-1,1.49,0.76,1.33,0.95,3.57,1,1,0.78 +LiZnF3,-1.0,1,Li,Zn,F,1,2,-1,0.92,0.74,1.33,0.77,6.51,-1,-1,0.04 +NaMgF3,1.0,1,Na,Mg,F,1,2,-1,1.39,0.72,1.33,0.94,3.78,1,1,0.71 +NaMnF3,1.0,1,Na,Mn,F,1,2,-1,1.39,0.83,1.33,0.89,3.85,1,1,0.68 +RbMnF3,1.0,1,Rb,Mn,F,1,2,-1,1.72,0.83,1.33,1.0,3.45,1,1,0.81 +TlMnF3,1.0,1,Tl,Mn,F,1,2,-1,1.7,0.83,1.33,0.99,3.46,1,1,0.81 +NaNiF3,1.0,1,Na,Ni,F,1,2,-1,1.39,0.69,1.33,0.95,3.8,1,1,0.7 +PbNaF3,-1.0,1,Pb,Na,F,2,1,-1,1.49,1.02,1.33,0.85,5.01,1,-1,0.22 +NaZnF3,1.0,1,Na,Zn,F,1,2,-1,1.39,0.74,1.33,0.93,3.78,1,1,0.71 +RbPbF3,1.0,1,Rb,Pb,F,1,2,-1,1.72,1.19,1.33,0.86,4.04,1,1,0.6 +RbSrF3,-1.0,1,Rb,Sr,F,1,2,-1,1.72,1.18,1.33,0.86,4.0,1,1,0.62 +RbVF3,1.0,1,Rb,V,F,1,2,-1,1.72,0.79,1.33,1.02,3.48,1,1,0.8 +RbZnF3,1.0,1,Rb,Zn,F,1,2,-1,1.72,0.74,1.33,1.04,3.55,1,1,0.78 +FeGaO3,-1.0,1,Fe,Ga,O,3,3,-2,0.78,0.62,1.4,0.76,9.7,-1,-1,0.0 +GdFeO3,1.0,1,Gd,Fe,O,3,3,-2,1.11,0.64,1.4,0.87,2.7,1,1,0.92 +HoFeO3,1.0,1,Ho,Fe,O,3,3,-2,1.12,0.64,1.4,0.87,2.61,1,1,0.93 +TlFeI3,-1.0,1,Tl,Fe,I,1,2,-1,1.7,0.78,2.2,0.93,4.62,1,-1,0.34 +InFeO3,-1.0,1,In,Fe,O,3,3,-2,0.92,0.64,1.4,0.8,5.22,-1,-1,0.17 +LaFeO3,1.0,1,La,Fe,O,3,3,-2,1.36,0.64,1.4,0.95,1.65,1,1,0.98 +FeMnO3,-1.0,1,Fe,Mn,O,2,4,-2,0.92,0.53,1.4,0.85,4.94,1,-1,0.24 +PrFeO3,1.0,1,Pr,Fe,O,3,3,-2,1.18,0.64,1.4,0.89,2.26,1,1,0.95 +FeSO3,-1.0,1,Fe,S,O,2,4,-2,0.92,0.37,1.4,0.93,5.24,1,-1,0.17 +FeSiO3,-1.0,1,Fe,Si,O,2,4,-2,0.92,0.4,1.4,0.91,5.02,1,-1,0.21 +SmFeO3,1.0,1,Sm,Fe,O,3,3,-2,1.24,0.64,1.4,0.91,1.99,1,1,0.97 +TbFeO3,1.0,1,Tb,Fe,O,3,3,-2,1.1,0.64,1.4,0.86,2.79,1,1,0.92 +FeTiO3,-1.0,1,Fe,Ti,O,2,4,-2,0.92,0.6,1.4,0.82,5.57,-1,-1,0.12 +TmFeO3,1.0,1,Tm,Fe,O,3,3,-2,1.05,0.64,1.4,0.85,3.17,1,1,0.87 +YFeO3,1.0,1,Y,Fe,O,3,3,-2,1.08,0.64,1.4,0.86,2.96,1,1,0.9 +GdGaO3,1.0,1,Gd,Ga,O,3,3,-2,1.11,0.62,1.4,0.88,2.5,1,1,0.94 +InGaO3,-1.0,1,In,Ga,O,3,3,-2,0.92,0.62,1.4,0.81,4.54,-1,-1,0.37 +LaGaO3,1.0,1,La,Ga,O,3,3,-2,1.36,0.62,1.4,0.97,1.64,1,1,0.98 +NdGaO3,1.0,1,Nd,Ga,O,3,3,-2,1.27,0.62,1.4,0.93,1.83,1,1,0.97 +PrGaO3,1.0,1,Pr,Ga,O,3,3,-2,1.18,0.62,1.4,0.9,2.13,1,1,0.96 +YGaO3,1.0,1,Y,Ga,O,3,3,-2,1.08,0.62,1.4,0.87,2.71,1,1,0.92 +GdMnO3,1.0,1,Gd,Mn,O,3,3,-2,1.11,0.64,1.4,0.87,2.7,1,1,0.92 +GdNiO3,1.0,1,Gd,Ni,O,3,3,-2,1.11,0.6,1.4,0.89,2.37,1,1,0.95 +GdScO3,1.0,1,Gd,Sc,O,3,3,-2,1.11,0.74,1.4,0.83,4.14,1,1,0.55 +GdTiO3,1.0,1,Gd,Ti,O,3,3,-2,1.11,0.67,1.4,0.86,2.96,1,1,0.9 +GdVO3,1.0,1,Gd,V,O,3,3,-2,1.11,0.64,1.4,0.87,2.66,1,1,0.93 +RbGeI3,-1.0,1,Rb,Ge,I,1,2,-1,1.72,0.73,2.2,0.95,4.76,1,-1,0.29 +TlGeI3,-1.0,1,Tl,Ge,I,1,2,-1,1.7,0.73,2.2,0.94,4.77,1,-1,0.29 +MgGeO3,-1.0,1,Mg,Ge,O,2,4,-2,0.89,0.53,1.4,0.84,5.12,1,-1,0.19 +GeMnO3,-1.0,1,Ge,Mn,O,2,4,-2,0.73,0.53,1.4,0.78,7.25,-1,-1,0.02 +PbGeO3,1.0,1,Pb,Ge,O,2,4,-2,1.49,0.53,1.4,1.06,4.08,1,1,0.58 +SrGeO3,1.0,1,Sr,Ge,O,2,4,-2,1.44,0.53,1.4,1.04,4.08,1,1,0.58 +PbHfO3,1.0,1,Pb,Hf,O,2,4,-2,1.49,0.71,1.4,0.97,3.63,1,1,0.76 +SrHfO3,1.0,1,Sr,Hf,O,2,4,-2,1.44,0.71,1.4,0.95,3.71,1,1,0.73 +NaHgI3,-1.0,1,Na,Hg,I,1,2,-1,1.39,1.02,2.2,0.79,5.56,-1,-1,0.12 +HgSeO3,-1.0,1,Hg,Se,O,2,4,-2,1.14,0.5,1.4,0.95,4.33,1,-1,0.46 +HgTiO3,1.0,1,Hg,Ti,O,2,4,-2,1.14,0.6,1.4,0.9,4.26,1,-1,0.49 +HoNiO3,1.0,1,Ho,Ni,O,3,3,-2,1.12,0.6,1.4,0.89,2.31,1,1,0.95 +HoScO3,1.0,1,Ho,Sc,O,3,3,-2,1.12,0.74,1.4,0.83,3.94,1,1,0.64 +HoTiO3,1.0,1,Ho,Ti,O,3,3,-2,1.12,0.67,1.4,0.86,2.85,1,1,0.91 +ILiO3,-1.0,1,I,Li,O,5,1,-2,0.95,0.76,1.4,0.77,4.85,-1,-1,0.26 +NaIO3,1.0,1,Na,I,O,1,5,-2,1.39,0.95,1.4,0.84,4.32,1,-1,0.47 +TlIO3,1.0,1,Tl,I,O,1,5,-2,1.7,0.95,1.4,0.93,3.55,1,1,0.78 +KMgI3,-1.0,1,K,Mg,I,1,2,-1,1.64,0.72,2.2,0.93,4.82,1,-1,0.27 +KMnI3,-1.0,1,K,Mn,I,1,2,-1,1.64,0.83,2.2,0.9,4.55,1,-1,0.36 +KTiI3,-1.0,1,K,Ti,I,1,2,-1,1.64,0.86,2.2,0.89,4.51,1,-1,0.38 +KTmI3,-1.0,1,K,Tm,I,1,2,-1,1.64,1.03,2.2,0.84,4.56,1,-1,0.36 +LiMgI3,-1.0,1,Li,Mg,I,1,2,-1,0.92,0.72,2.2,0.76,7.27,-1,-1,0.02 +NaMgI3,-1.0,1,Na,Mg,I,1,2,-1,1.39,0.72,2.2,0.87,4.99,1,-1,0.22 +RbMgI3,-1.0,1,Rb,Mg,I,1,2,-1,1.72,0.72,2.2,0.95,4.8,1,-1,0.28 +RbMnI3,-1.0,1,Rb,Mn,I,1,2,-1,1.72,0.83,2.2,0.91,4.49,1,-1,0.39 +TlMnI3,-1.0,1,Tl,Mn,I,1,2,-1,1.7,0.83,2.2,0.91,4.51,1,-1,0.38 +TlPbI3,-1.0,1,Tl,Pb,I,1,2,-1,1.7,1.19,2.2,0.81,4.85,-1,-1,0.26 +RbSnI3,-1.0,1,Rb,Sn,I,1,2,-1,1.72,1.15,2.2,0.83,4.63,1,-1,0.33 +RbTiI3,-1.0,1,Rb,Ti,I,1,2,-1,1.72,0.86,2.2,0.91,4.44,1,-1,0.41 +RbTmI3,1.0,1,Rb,Tm,I,1,2,-1,1.72,1.03,2.2,0.86,4.39,1,-1,0.43 +RbVI3,-1.0,1,Rb,V,I,1,2,-1,1.72,0.79,2.2,0.93,4.58,1,-1,0.35 +RbYbI3,-1.0,1,Rb,Yb,I,1,2,-1,1.72,1.02,2.2,0.86,4.38,1,-1,0.44 +LaInO3,1.0,1,La,In,O,3,3,-2,1.36,0.8,1.4,0.89,2.36,1,1,0.95 +InMnO3,-1.0,1,In,Mn,O,3,3,-2,0.92,0.64,1.4,0.8,5.22,-1,-1,0.17 +NdInO3,1.0,1,Nd,In,O,3,3,-2,1.27,0.8,1.4,0.86,3.05,1,1,0.89 +SmInO3,1.0,1,Sm,In,O,3,3,-2,1.24,0.8,1.4,0.85,3.36,1,1,0.83 +SrIrO3,1.0,1,Sr,Ir,O,2,4,-2,1.44,0.62,1.4,0.99,3.76,1,1,0.72 +KNO3,-1.0,1,K,N,O,1,5,-2,1.64,0.13,1.4,1.4,14.75,-1,-1,0.0 +KNbO3,1.0,1,K,Nb,O,1,5,-2,1.64,0.64,1.4,1.05,3.91,1,1,0.66 +KPO3,-1.0,1,K,P,O,1,5,-2,1.64,0.38,1.4,1.21,5.64,-1,-1,0.11 +KSbO3,-1.0,1,K,Sb,O,1,5,-2,1.64,0.6,1.4,1.07,4.05,-1,1,0.59 +KTaO3,1.0,1,K,Ta,O,1,5,-2,1.64,0.64,1.4,1.05,3.91,1,1,0.66 +KUO3,1.0,1,K,U,O,1,5,-2,1.64,0.76,1.4,1.0,3.65,1,1,0.76 +KVO3,-1.0,1,K,V,O,1,5,-2,1.64,0.54,1.4,1.11,4.33,-1,-1,0.46 +LaLuO3,1.0,1,La,Lu,O,3,3,-2,1.36,0.86,1.4,0.86,2.99,1,1,0.89 +LaMnO3,1.0,1,La,Mn,O,3,3,-2,1.36,0.64,1.4,0.95,1.65,1,1,0.98 +LaNiO3,1.0,1,La,Ni,O,3,3,-2,1.36,0.6,1.4,0.98,1.64,1,1,0.98 +LaScO3,1.0,1,La,Sc,O,3,3,-2,1.36,0.74,1.4,0.91,1.98,1,1,0.97 +LaTiO3,1.0,1,La,Ti,O,3,3,-2,1.36,0.67,1.4,0.94,1.69,1,1,0.98 +LaTlO3,-1.0,1,La,Tl,O,3,3,-2,1.36,0.88,1.4,0.85,3.31,1,1,0.84 +LaTmO3,1.0,1,La,Tm,O,3,3,-2,1.36,0.88,1.4,0.86,3.24,1,1,0.86 +LaVO3,1.0,1,La,V,O,3,3,-2,1.36,0.64,1.4,0.96,1.64,1,1,0.98 +LaYO3,1.0,1,La,Y,O,3,3,-2,1.36,0.9,1.4,0.85,3.54,1,1,0.79 +LaYbO3,1.0,1,La,Yb,O,3,3,-2,1.36,0.87,1.4,0.86,3.08,1,1,0.88 +LiNO3,-1.0,1,Li,N,O,1,5,-2,0.92,0.13,1.4,1.07,13.39,-1,-1,0.0 +LiNbO3,-1.0,1,Li,Nb,O,1,5,-2,0.92,0.64,1.4,0.8,5.15,-1,-1,0.19 +LiPO3,-1.0,1,Li,P,O,1,5,-2,0.92,0.38,1.4,0.92,5.42,1,-1,0.14 +LiReO3,-1.0,1,Li,Re,O,1,5,-2,0.92,0.58,1.4,0.83,4.85,1,-1,0.26 +LiSbO3,-1.0,1,Li,Sb,O,1,5,-2,0.92,0.6,1.4,0.82,4.92,-1,-1,0.24 +LiTaO3,-1.0,1,Li,Ta,O,1,5,-2,0.92,0.64,1.4,0.8,5.15,-1,-1,0.19 +LiVO3,-1.0,1,Li,V,O,1,5,-2,0.92,0.54,1.4,0.85,4.79,1,-1,0.28 +LuMnO3,1.0,1,Lu,Mn,O,3,3,-2,1.03,0.64,1.4,0.84,3.38,1,1,0.83 +PrLuO3,1.0,1,Pr,Lu,O,3,3,-2,1.18,0.86,1.4,0.81,5.7,-1,-1,0.1 +LuTiO3,1.0,1,Lu,Ti,O,3,3,-2,1.03,0.67,1.4,0.83,3.79,1,1,0.71 +MgSeO3,-1.0,1,Mg,Se,O,2,4,-2,0.89,0.5,1.4,0.85,4.97,1,-1,0.23 +MgSiO3,1.0,1,Mg,Si,O,2,4,-2,0.89,0.4,1.4,0.9,5.06,1,-1,0.2 +MgVO3,-1.0,1,Mg,V,O,2,4,-2,0.89,0.58,1.4,0.82,5.58,-1,-1,0.12 +NdMnO3,1.0,1,Nd,Mn,O,3,3,-2,1.27,0.64,1.4,0.92,1.89,1,1,0.97 +NiMnO3,-1.0,1,Ni,Mn,O,2,4,-2,0.69,0.53,1.4,0.77,8.51,-1,-1,0.0 +PrMnO3,1.0,1,Pr,Mn,O,3,3,-2,1.18,0.64,1.4,0.89,2.26,1,1,0.95 +MnSO3,-1.0,1,Mn,S,O,2,4,-2,0.96,0.37,1.4,0.94,5.23,1,-1,0.17 +MnSiO3,-1.0,1,Mn,Si,O,2,4,-2,0.96,0.4,1.4,0.93,4.98,1,-1,0.22 +SmMnO3,1.0,1,Sm,Mn,O,3,3,-2,1.24,0.64,1.4,0.91,1.99,1,1,0.97 +SnMnO3,-1.0,1,Sn,Mn,O,2,4,-2,1.15,0.53,1.4,0.93,4.24,1,-1,0.5 +SrMnO3,1.0,1,Sr,Mn,O,2,4,-2,1.44,0.53,1.4,1.04,4.08,1,1,0.58 +TbMnO3,1.0,1,Tb,Mn,O,3,3,-2,1.1,0.64,1.4,0.86,2.79,1,1,0.92 +TiMnO3,-1.0,1,Ti,Mn,O,3,3,-2,0.67,0.64,1.4,0.72,75.12,-1,-1,0.0 +YbMnO3,1.0,1,Yb,Mn,O,3,3,-2,1.04,0.64,1.4,0.84,3.27,1,1,0.85 +SrMoO3,1.0,1,Sr,Mo,O,2,4,-2,1.44,0.65,1.4,0.98,3.72,1,1,0.73 +NaNO3,-1.0,1,Na,N,O,1,5,-2,1.39,0.13,1.4,1.29,14.28,-1,-1,0.0 +TlNO3,-1.0,1,Tl,N,O,1,5,-2,1.7,0.13,1.4,1.43,14.86,-1,-1,0.0 +NaPO3,-1.0,1,Na,P,O,1,5,-2,1.39,0.38,1.4,1.11,5.5,-1,-1,0.13 +NaUO3,1.0,1,Na,U,O,1,5,-2,1.39,0.76,1.4,0.91,3.87,1,1,0.67 +NaVO3,-1.0,1,Na,V,O,1,5,-2,1.39,0.54,1.4,1.02,4.32,1,-1,0.47 +RbNbO3,1.0,1,Rb,Nb,O,1,5,-2,1.72,0.64,1.4,1.08,3.91,-1,1,0.66 +SrNbO3,1.0,1,Sr,Nb,O,2,4,-2,1.44,0.68,1.4,0.97,3.7,1,1,0.74 +NdNiO3,1.0,1,Nd,Ni,O,3,3,-2,1.27,0.6,1.4,0.94,1.8,1,1,0.97 +NdRhO3,1.0,1,Nd,Rh,O,3,3,-2,1.27,0.66,1.4,0.91,1.96,1,1,0.97 +NdScO3,1.0,1,Nd,Sc,O,3,3,-2,1.27,0.74,1.4,0.88,2.47,1,1,0.94 +NdTiO3,1.0,1,Nd,Ti,O,3,3,-2,1.27,0.67,1.4,0.91,1.98,1,1,0.97 +NdVO3,1.0,1,Nd,V,O,3,3,-2,1.27,0.64,1.4,0.93,1.87,1,1,0.97 +PrNiO3,1.0,1,Pr,Ni,O,3,3,-2,1.18,0.6,1.4,0.91,2.06,1,1,0.96 +NiSeO3,-1.0,1,Ni,Se,O,2,4,-2,0.69,0.5,1.4,0.78,7.37,-1,-1,0.02 +NiTiO3,-1.0,1,Ni,Ti,O,2,4,-2,0.69,0.6,1.4,0.74,15.66,-1,-1,0.0 +YNiO3,1.0,1,Y,Ni,O,3,3,-2,1.08,0.6,1.4,0.88,2.55,1,1,0.94 +RbPO3,-1.0,1,Rb,P,O,1,5,-2,1.72,0.38,1.4,1.24,5.68,-1,-1,0.1 +RbPaO3,1.0,1,Rb,Pa,O,1,5,-2,1.72,0.78,1.4,1.01,3.58,1,1,0.77 +PbSO3,-1.0,1,Pb,S,O,2,4,-2,1.49,0.37,1.4,1.15,5.57,-1,-1,0.12 +PbSeO3,-1.0,1,Pb,Se,O,2,4,-2,1.49,0.5,1.4,1.08,4.26,-1,-1,0.5 +PbSiO3,-1.0,1,Pb,Si,O,2,4,-2,1.49,0.4,1.4,1.14,5.17,-1,-1,0.18 +SrPbO3,1.0,1,Sr,Pb,O,2,4,-2,1.44,0.78,1.4,0.92,3.8,1,1,0.7 +PbTeO3,-1.0,1,Pb,Te,O,2,4,-2,1.49,0.97,1.4,0.86,4.6,1,-1,0.34 +PbTiO3,1.0,1,Pb,Ti,O,2,4,-2,1.49,0.6,1.4,1.02,3.78,1,1,0.71 +PrRhO3,1.0,1,Pr,Rh,O,3,3,-2,1.18,0.66,1.4,0.88,2.39,1,1,0.95 +PrRuO3,1.0,1,Pr,Ru,O,3,3,-2,1.18,0.68,1.4,0.88,2.51,1,1,0.94 +PrScO3,1.0,1,Pr,Sc,O,3,3,-2,1.18,0.74,1.4,0.85,3.22,1,1,0.86 +PrTiO3,1.0,1,Pr,Ti,O,3,3,-2,1.18,0.67,1.4,0.88,2.43,1,1,0.95 +PrVO3,1.0,1,Pr,V,O,3,3,-2,1.18,0.64,1.4,0.89,2.23,1,1,0.96 +PrYbO3,1.0,1,Pr,Yb,O,3,3,-2,1.18,0.87,1.4,0.8,5.92,-1,-1,0.08 +PuVO3,1.0,1,Pu,V,O,4,2,-2,0.96,0.79,1.4,0.76,10.71,-1,-1,0.0 +RbTaO3,1.0,1,Rb,Ta,O,1,5,-2,1.72,0.64,1.4,1.08,3.91,-1,1,0.66 +RbVO3,-1.0,1,Rb,V,O,1,5,-2,1.72,0.54,1.4,1.14,4.34,-1,-1,0.46 +SmRhO3,1.0,1,Sm,Rh,O,3,3,-2,1.24,0.66,1.4,0.9,2.08,1,1,0.96 +TbRhO3,1.0,1,Tb,Rh,O,3,3,-2,1.1,0.66,1.4,0.85,3.01,1,1,0.89 +SrRuO3,1.0,1,Sr,Ru,O,2,4,-2,1.44,0.62,1.4,0.99,3.77,1,1,0.71 +TlSbO3,-1.0,1,Tl,Sb,O,1,5,-2,1.7,0.6,1.4,1.1,4.05,-1,1,0.59 +SmScO3,1.0,1,Sm,Sc,O,3,3,-2,1.24,0.74,1.4,0.87,2.68,1,1,0.93 +YScO3,1.0,1,Y,Sc,O,3,3,-2,1.08,0.74,1.4,0.82,4.68,-1,-1,0.31 +ZnSeO3,-1.0,1,Zn,Se,O,2,4,-2,0.9,0.5,1.4,0.86,4.92,1,-1,0.24 +SrSiO3,-1.0,1,Sr,Si,O,2,4,-2,1.44,0.4,1.4,1.12,5.12,-1,-1,0.19 +ZnSiO3,-1.0,1,Zn,Si,O,2,4,-2,0.9,0.4,1.4,0.9,5.05,1,-1,0.21 +SmVO3,1.0,1,Sm,V,O,3,3,-2,1.24,0.64,1.4,0.92,1.98,1,1,0.97 +SmYO3,-1.0,1,Sm,Y,O,3,3,-2,1.24,0.9,1.4,0.81,5.45,-1,-1,0.13 +SrSnO3,1.0,1,Sr,Sn,O,2,4,-2,1.44,0.69,1.4,0.96,3.7,1,1,0.74 +ZnSnO3,-1.0,1,Zn,Sn,O,2,4,-2,0.9,0.69,1.4,0.78,7.85,-1,-1,0.01 +SrVO3,1.0,1,Sr,V,O,2,4,-2,1.44,0.58,1.4,1.01,3.87,1,1,0.67 +SrZrO3,1.0,1,Sr,Zr,O,2,4,-2,1.44,0.72,1.4,0.95,3.72,1,1,0.73 +TbTiO3,1.0,1,Tb,Ti,O,3,3,-2,1.1,0.67,1.4,0.85,3.07,1,1,0.88 +TeZnO3,-1.0,1,Te,Zn,O,4,2,-2,0.97,0.74,1.4,0.78,5.26,-1,-1,0.16 +TmTiO3,1.0,1,Tm,Ti,O,3,3,-2,1.05,0.67,1.4,0.84,3.53,1,1,0.79 +YTiO3,1.0,1,Y,Ti,O,3,3,-2,1.08,0.67,1.4,0.85,3.27,1,1,0.85 +YbTiO3,1.0,1,Yb,Ti,O,3,3,-2,1.04,0.67,1.4,0.83,3.65,1,1,0.75 +ZnTiO3,-1.0,1,Zn,Ti,O,2,4,-2,0.9,0.6,1.4,0.81,5.81,-1,-1,0.09 +TlVO3,-1.0,1,Tl,V,O,3,3,-2,0.98,0.64,1.4,0.82,3.97,-1,1,0.63 +YVO3,1.0,1,Y,V,O,3,3,-2,1.08,0.64,1.4,0.86,2.9,1,1,0.9 +YYbO3,-1.0,1,Y,Yb,O,3,3,-2,1.08,0.87,1.4,0.77,9.98,-1,-1,0.0 +AgBiO3,-1.0,-1,Ag,Bi,O,1,5,-2,1.28,0.76,1.4,0.88,4.07,1,1,0.58 +DyAlO3,1.0,-1,Dy,Al,O,3,3,-2,1.08,0.54,1.4,0.91,2.23,1,1,0.96 +GdAlO3,1.0,-1,Gd,Al,O,3,3,-2,1.11,0.54,1.4,0.92,2.15,1,1,0.96 +HoAlO3,1.0,-1,Ho,Al,O,3,3,-2,1.12,0.54,1.4,0.92,2.12,1,1,0.96 +ScAlO3,1.0,-1,Sc,Al,O,3,3,-2,0.87,0.54,1.4,0.83,3.65,1,1,0.75 +DyBO3,-1.0,-1,Dy,B,O,3,3,-2,1.08,0.27,1.4,1.05,4.85,1,-1,0.26 +LuBO3,-1.0,-1,Lu,B,O,3,3,-2,1.03,0.27,1.4,1.03,4.74,1,-1,0.3 +SmBO3,-1.0,-1,Sm,B,O,3,3,-2,1.24,0.27,1.4,1.12,5.22,-1,-1,0.17 +TiBO3,-1.0,-1,Ti,B,O,3,3,-2,0.67,0.27,1.4,0.88,4.38,1,-1,0.44 +BaLiBr3,-1.0,-1,Ba,Li,Br,2,1,-1,1.61,0.76,1.96,0.93,4.22,1,-1,0.51 +BaNaF3,-1.0,-1,Ba,Na,F,2,1,-1,1.61,1.02,1.33,0.88,4.22,1,-1,0.51 +BaNbO3,1.0,-1,Ba,Nb,O,2,4,-2,1.61,0.68,1.4,1.02,3.55,1,1,0.78 +BaNiO3,-1.0,-1,Ba,Ni,O,2,4,-2,1.61,0.48,1.4,1.13,4.46,-1,-1,0.4 +BaPuO3,1.0,-1,Ba,Pu,O,2,4,-2,1.61,0.86,1.4,0.94,3.6,1,1,0.77 +BaRuO3,-1.0,-1,Ba,Ru,O,2,4,-2,1.61,0.62,1.4,1.05,3.7,1,1,0.74 +BaSnO3,1.0,-1,Ba,Sn,O,2,4,-2,1.61,0.69,1.4,1.02,3.54,1,1,0.79 +BaTeO3,-1.0,-1,Ba,Te,O,2,4,-2,1.61,0.97,1.4,0.9,3.99,1,1,0.62 +BaZrO3,1.0,-1,Ba,Zr,O,2,4,-2,1.61,0.72,1.4,1.0,3.5,1,1,0.8 +LiBeCl3,-1.0,-1,Li,Be,Cl,1,2,-1,0.92,0.45,1.81,0.85,5.88,1,-1,0.08 +BiFeO3,1.0,-1,Bi,Fe,O,3,3,-2,1.17,0.64,1.4,0.89,2.31,1,1,0.95 +CsPbBr3,1.0,-1,Cs,Pb,Br,1,2,-1,1.88,1.19,1.96,0.86,4.1,1,1,0.57 +PbLiBr3,-1.0,-1,Pb,Li,Br,2,1,-1,1.49,0.76,1.96,0.9,4.4,1,-1,0.43 +CaCO3,-1.0,-1,Ca,C,O,2,4,-2,1.34,0.16,1.4,1.24,12.63,-1,-1,0.0 +CuCO3,-1.0,-1,Cu,C,O,2,4,-2,0.73,0.16,1.4,0.97,10.76,1,-1,0.0 +MnCO3,-1.0,-1,Mn,C,O,2,4,-2,0.96,0.16,1.4,1.07,11.45,-1,-1,0.0 +CaLiCl3,-1.0,-1,Ca,Li,Cl,2,1,-1,1.34,0.76,1.81,0.87,4.6,1,-1,0.35 +CaCrO3,1.0,-1,Ca,Cr,O,2,4,-2,1.34,0.55,1.4,0.99,4.02,1,1,0.61 +RbCaF3,1.0,-1,Rb,Ca,F,1,2,-1,1.72,1.0,1.33,0.93,3.5,1,1,0.8 +CaGeO3,1.0,-1,Ca,Ge,O,2,4,-2,1.34,0.53,1.4,1.0,4.09,1,1,0.57 +CaMnO3,1.0,-1,Ca,Mn,O,2,4,-2,1.34,0.53,1.4,1.0,4.09,1,1,0.57 +CaMoO3,1.0,-1,Ca,Mo,O,2,4,-2,1.34,0.65,1.4,0.95,3.85,1,1,0.68 +CsCdCl3,1.0,-1,Cs,Cd,Cl,1,2,-1,1.88,0.95,1.81,0.95,3.8,1,1,0.7 +CdCuI3,-1.0,-1,Cd,Cu,I,2,1,-1,1.31,0.77,2.2,0.84,5.26,1,-1,0.16 +CdSnO3,1.0,-1,Cd,Sn,O,2,4,-2,1.31,0.69,1.4,0.92,3.95,1,1,0.64 +CdTiO3,1.0,-1,Cd,Ti,O,2,4,-2,1.31,0.6,1.4,0.96,3.92,1,1,0.65 +CeGaO3,1.0,-1,Ce,Ga,O,3,3,-2,1.34,0.62,1.4,0.96,1.67,1,1,0.98 +CeTiO3,1.0,-1,Ce,Ti,O,4,2,-2,1.14,0.86,1.4,0.79,4.44,-1,-1,0.41 +CeTmO3,1.0,-1,Ce,Tm,O,3,3,-2,1.34,0.88,1.4,0.85,3.45,1,1,0.81 +CeYbO3,1.0,-1,Ce,Yb,O,3,3,-2,1.34,0.87,1.4,0.85,3.28,1,1,0.85 +NaClO3,-1.0,-1,Na,Cl,O,1,5,-2,1.39,0.12,1.4,1.3,15.4,-1,-1,0.0 +CsCoCl3,-1.0,-1,Cs,Co,Cl,1,2,-1,1.88,0.74,1.81,1.02,4.16,1,1,0.54 +CsMgCl3,-1.0,-1,Cs,Mg,Cl,1,2,-1,1.88,0.72,1.81,1.03,4.23,1,-1,0.51 +CsPbCl3,1.0,-1,Cs,Pb,Cl,1,2,-1,1.88,1.19,1.81,0.87,3.98,1,1,0.63 +CsZnCl3,-1.0,-1,Cs,Zn,Cl,1,2,-1,1.88,0.74,1.81,1.02,4.17,1,1,0.54 +CuZnCl3,-1.0,-1,Cu,Zn,Cl,1,2,-1,0.77,0.74,1.81,0.72,27.63,-1,-1,0.0 +TlEuCl3,-1.0,-1,Tl,Eu,Cl,1,2,-1,1.7,1.17,1.81,0.83,4.44,1,-1,0.41 +KMgCl3,-1.0,-1,K,Mg,Cl,1,2,-1,1.64,0.72,1.81,0.96,4.28,1,-1,0.48 +KSrCl3,-1.0,-1,K,Sr,Cl,1,2,-1,1.64,1.18,1.81,0.82,4.76,-1,-1,0.29 +RbMgCl3,-1.0,-1,Rb,Mg,Cl,1,2,-1,1.72,0.72,1.81,0.99,4.26,1,-1,0.5 +TlMgCl3,-1.0,-1,Tl,Mg,Cl,1,2,-1,1.7,0.72,1.81,0.98,4.26,1,-1,0.49 +TlMnCl3,1.0,-1,Tl,Mn,Cl,1,2,-1,1.7,0.83,1.81,0.94,4.04,1,1,0.6 +PbNaCl3,-1.0,-1,Pb,Na,Cl,2,1,-1,1.49,1.02,1.81,0.82,5.48,-1,-1,0.13 +SrNaCl3,-1.0,-1,Sr,Na,Cl,2,1,-1,1.44,1.02,1.81,0.81,5.96,-1,-1,0.08 +RbZnCl3,-1.0,-1,Rb,Zn,Cl,1,2,-1,1.72,0.74,1.81,0.98,4.2,1,-1,0.52 +NaCoF3,1.0,-1,Na,Co,F,1,2,-1,1.39,0.74,1.33,0.93,3.78,1,1,0.71 +GeCoO3,-1.0,-1,Ge,Co,O,2,4,-2,0.73,0.53,1.4,0.78,7.25,-1,-1,0.02 +SmCoO3,1.0,-1,Sm,Co,O,3,3,-2,1.24,0.61,1.4,0.93,1.89,1,1,0.97 +TbCoO3,1.0,-1,Tb,Co,O,3,3,-2,1.1,0.61,1.4,0.88,2.5,1,1,0.94 +TlCrF3,1.0,-1,Tl,Cr,F,1,2,-1,1.7,0.8,1.33,1.01,3.48,1,1,0.8 +HoCrO3,1.0,-1,Ho,Cr,O,3,3,-2,1.12,0.62,1.4,0.88,2.39,1,1,0.95 +SmCrO3,1.0,-1,Sm,Cr,O,3,3,-2,1.24,0.62,1.4,0.93,1.9,1,1,0.97 +TbCrO3,1.0,-1,Tb,Cr,O,3,3,-2,1.1,0.62,1.4,0.88,2.54,1,1,0.94 +CsHgF3,1.0,-1,Cs,Hg,F,1,2,-1,1.88,1.02,1.33,0.97,3.32,1,1,0.84 +CsPbF3,1.0,-1,Cs,Pb,F,1,2,-1,1.88,1.19,1.33,0.9,3.57,1,1,0.78 +CsSrF3,1.0,-1,Cs,Sr,F,1,2,-1,1.88,1.18,1.33,0.9,3.55,1,1,0.79 +CsIO3,1.0,-1,Cs,I,O,1,5,-2,1.88,0.95,1.4,0.99,3.37,1,1,0.83 +NaCuF3,1.0,-1,Na,Cu,F,1,2,-1,1.39,0.73,1.33,0.93,3.78,1,1,0.71 +CuSeO3,-1.0,-1,Cu,Se,O,2,4,-2,0.73,0.5,1.4,0.79,6.52,-1,-1,0.04 +CuSiO3,-1.0,-1,Cu,Si,O,2,4,-2,0.73,0.4,1.4,0.84,5.57,1,-1,0.12 +TeCuO3,-1.0,-1,Te,Cu,O,4,2,-2,0.97,0.73,1.4,0.79,4.62,-1,-1,0.34 +DyScO3,1.0,-1,Dy,Sc,O,3,3,-2,1.08,0.74,1.4,0.82,4.54,-1,-1,0.37 +LaErO3,1.0,-1,La,Er,O,3,3,-2,1.36,0.89,1.4,0.85,3.38,1,1,0.83 +ErRhO3,1.0,-1,Er,Rh,O,3,3,-2,1.06,0.66,1.4,0.84,3.34,1,1,0.84 +EuRhO3,1.0,-1,Eu,Rh,O,3,3,-2,1.12,0.66,1.4,0.86,2.8,1,1,0.92 +EuTiO3,1.0,-1,Eu,Ti,O,3,3,-2,1.12,0.67,1.4,0.86,2.85,1,1,0.91 +RbFeF3,1.0,-1,Rb,Fe,F,1,2,-1,1.72,0.78,1.33,1.02,3.49,1,1,0.8 +RbHgF3,1.0,-1,Rb,Hg,F,1,2,-1,1.72,1.02,1.33,0.92,3.53,1,1,0.79 +NaVF3,1.0,-1,Na,V,F,1,2,-1,1.39,0.79,1.33,0.91,3.8,1,1,0.7 +LuFeO3,1.0,-1,Lu,Fe,O,3,3,-2,1.03,0.64,1.4,0.84,3.38,1,1,0.83 +NdFeO3,1.0,-1,Nd,Fe,O,3,3,-2,1.27,0.64,1.4,0.92,1.89,1,1,0.97 +YbFeO3,1.0,-1,Yb,Fe,O,3,3,-2,1.04,0.64,1.4,0.84,3.27,1,1,0.85 +GdRhO3,1.0,-1,Gd,Rh,O,3,3,-2,1.11,0.66,1.4,0.86,2.9,1,1,0.9 +ZnGeO3,-1.0,-1,Zn,Ge,O,2,4,-2,0.9,0.53,1.4,0.84,5.06,1,-1,0.21 +KHgI3,-1.0,-1,K,Hg,I,1,2,-1,1.64,1.02,2.2,0.84,4.54,1,-1,0.37 +HgTeO3,-1.0,-1,Hg,Te,O,2,4,-2,1.14,0.97,1.4,0.76,12.0,-1,-1,0.0 +LaHoO3,1.0,-1,La,Ho,O,3,3,-2,1.36,0.9,1.4,0.85,3.55,1,1,0.78 +HoMnO3,1.0,-1,Ho,Mn,O,3,3,-2,1.12,0.64,1.4,0.87,2.61,1,1,0.93 +HoRhO3,1.0,-1,Ho,Rh,O,3,3,-2,1.12,0.66,1.4,0.86,2.8,1,1,0.92 +KIO3,1.0,-1,K,I,O,1,5,-2,1.64,0.95,1.4,0.91,3.64,1,1,0.76 +RbIO3,1.0,-1,Rb,I,O,1,5,-2,1.72,0.95,1.4,0.94,3.52,1,1,0.79 +MnLiI3,-1.0,-1,Mn,Li,I,2,1,-1,0.96,0.76,2.2,0.75,9.71,-1,-1,0.0 +RbPbI3,-1.0,-1,Rb,Pb,I,1,2,-1,1.72,1.19,2.2,0.82,4.77,-1,-1,0.28 +YInO3,-1.0,-1,Y,In,O,3,3,-2,1.08,0.8,1.4,0.8,6.39,-1,-1,0.05 +KPaO3,1.0,-1,K,Pa,O,1,5,-2,1.64,0.78,1.4,0.99,3.62,1,1,0.76 +LaRhO3,1.0,-1,La,Rh,O,3,3,-2,1.36,0.66,1.4,0.95,1.68,1,1,0.98 +LaRuO3,1.0,-1,La,Ru,O,3,3,-2,1.36,0.68,1.4,0.94,1.71,1,1,0.98 +MgTiO3,-1.0,-1,Mg,Ti,O,2,4,-2,0.89,0.6,1.4,0.81,5.94,-1,-1,0.08 +MnSeO3,-1.0,-1,Mn,Se,O,2,4,-2,0.96,0.5,1.4,0.88,4.69,1,-1,0.31 +YMnO3,1.0,-1,Y,Mn,O,3,3,-2,1.08,0.64,1.4,0.86,2.96,1,1,0.9 +RbNO3,-1.0,-1,Rb,N,O,1,5,-2,1.72,0.13,1.4,1.44,14.89,-1,-1,0.0 +NaNbO3,1.0,-1,Na,Nb,O,1,5,-2,1.39,0.64,1.4,0.97,3.99,1,1,0.62 +NaPaO3,1.0,-1,Na,Pa,O,1,5,-2,1.39,0.78,1.4,0.9,3.88,1,1,0.67 +NaSbO3,1.0,-1,Na,Sb,O,1,5,-2,1.39,0.6,1.4,0.99,4.09,1,1,0.58 +NaTaO3,1.0,-1,Na,Ta,O,1,5,-2,1.39,0.64,1.4,0.97,3.99,1,1,0.62 +NaWO3,1.0,-1,Na,W,O,1,5,-2,1.39,0.62,1.4,0.98,4.04,1,1,0.6 +SmNiO3,1.0,-1,Sm,Ni,O,3,3,-2,1.24,0.6,1.4,0.93,1.87,1,1,0.97 +TlNiO3,1.0,-1,Tl,Ni,O,3,3,-2,0.98,0.6,1.4,0.84,3.32,1,1,0.84 +TmNiO3,1.0,-1,Tm,Ni,O,3,3,-2,1.05,0.6,1.4,0.87,2.7,1,1,0.92 +YbNiO3,1.0,-1,Yb,Ni,O,3,3,-2,1.04,0.6,1.4,0.86,2.77,1,1,0.92 +PbZrO3,1.0,-1,Pb,Zr,O,2,4,-2,1.49,0.72,1.4,0.96,3.64,1,1,0.76 +SrPuO3,1.0,-1,Sr,Pu,O,2,4,-2,1.44,0.86,1.4,0.89,4.12,1,1,0.56 +RbUO3,1.0,-1,Rb,U,O,1,5,-2,1.72,0.76,1.4,1.02,3.61,1,1,0.77 +SmTiO3,1.0,-1,Sm,Ti,O,3,3,-2,1.24,0.67,1.4,0.9,2.11,1,1,0.96 +SrTeO3,-1.0,-1,Sr,Te,O,2,4,-2,1.44,0.97,1.4,0.85,4.96,1,-1,0.23 +SrTiO3,1.0,-1,Sr,Ti,O,2,4,-2,1.44,0.6,1.4,1.0,3.8,1,1,0.7 +YTmO3,-1.0,-1,Y,Tm,O,3,3,-2,1.08,0.88,1.4,0.77,10.9,-1,-1,0.0 diff --git a/perovskite-predictor/TableS2.csv b/perovskite-predictor/TableS2.csv new file mode 100644 index 0000000000000000000000000000000000000000..73af8c9f3409cf4480e0ea40c5ecad0c5cbc4114 --- /dev/null +++ b/perovskite-predictor/TableS2.csv @@ -0,0 +1,74 @@ +compound,source,dHdec (meV/atom),A,B1,B2,X,nA,nB1,nB2,rA (Ang),rB1 (Ang),rB2 (Ang),rX (Ang),t,tau,t_pred,tau_pred,tau_prob +Cs2CuGaCl6,10.1021/jacs.7b02120,-7,Cs,Cu,Ga,Cl,1,1,3,1.88,0.77,0.62,1.81,1.04,4.32,1,-1,0.47 +Cs2CuGaBr6,10.1021/jacs.7b02120,-23,Cs,Cu,Ga,Br,1,1,3,1.88,0.77,0.62,1.96,1.02,4.54,1,-1,0.37 +Cs2CuGaI6,10.1021/jacs.7b02120,-74,Cs,Cu,Ga,I,1,1,3,1.88,0.77,0.62,2.2,1.0,4.88,1,-1,0.24 +Cs2CuInCl6,10.1021/jacs.7b02120,77,Cs,Cu,In,Cl,1,1,3,1.88,0.77,0.8,1.81,1.01,4.05,1,1,0.6 +Cs2CuInBr6,10.1021/jacs.7b02120,23,Cs,Cu,In,Br,1,1,3,1.88,0.77,0.8,1.96,0.99,4.24,1,-1,0.51 +Cs2CuInI6,10.1021/jacs.7b02120,-22,Cs,Cu,In,I,1,1,3,1.88,0.77,0.8,2.2,0.97,4.54,1,-1,0.36 +Cs2AgGaCl6,10.1021/jacs.7b02120,40,Cs,Ag,Ga,Cl,1,1,3,1.88,1.15,0.62,1.81,0.97,3.86,1,1,0.68 +Cs2AgGaBr6,10.1021/jacs.7b02120,13,Cs,Ag,Ga,Br,1,1,3,1.88,1.15,0.62,1.96,0.95,4.03,1,1,0.6 +Cs2AgGaI6,10.1021/jacs.7b02120,-51,Cs,Ag,Ga,I,1,1,3,1.88,1.15,0.62,2.2,0.94,4.31,1,-1,0.47 +Cs2AgInCl6,10.1021/jacs.7b02120,116,Cs,Ag,In,Cl,1,1,3,1.88,1.15,0.8,1.81,0.94,3.79,1,1,0.71 +Cs2AgInBr6,10.1021/jacs.7b02120,56,Cs,Ag,In,Br,1,1,3,1.88,1.15,0.8,1.96,0.93,3.95,1,1,0.64 +Cs2AgInI6,10.1021/jacs.7b02120,3,Cs,Ag,In,I,1,1,3,1.88,1.15,0.8,2.2,0.91,4.19,1,-1,0.53 +K2CuGaCl6,10.1021/jacs.7b02120,-25,K,Cu,Ga,Cl,1,1,3,1.64,0.77,0.62,1.81,0.97,4.35,1,-1,0.45 +K2CuGaBr6,10.1021/jacs.7b02120,-72,K,Cu,Ga,Br,1,1,3,1.64,0.77,0.62,1.96,0.96,4.57,1,-1,0.35 +K2CuGaI6,10.1021/jacs.7b02120,-133,K,Cu,Ga,I,1,1,3,1.64,0.77,0.62,2.2,0.94,4.91,1,-1,0.23 +K2CuInCl6,10.1021/jacs.7b02120,36,K,Cu,In,Cl,1,1,3,1.64,0.77,0.8,1.81,0.94,4.14,1,1,0.55 +K2CuInBr6,10.1021/jacs.7b02120,-42,K,Cu,In,Br,1,1,3,1.64,0.77,0.8,1.96,0.93,4.33,1,-1,0.46 +K2CuInI6,10.1021/jacs.7b02120,-91,K,Cu,In,I,1,1,3,1.64,0.77,0.8,2.2,0.91,4.64,1,-1,0.33 +K2AgGaCl6,10.1021/jacs.7b02120,-7,K,Ag,Ga,Cl,1,1,3,1.64,1.15,0.62,1.81,0.91,4.05,1,1,0.6 +K2AgGaBr6,10.1021/jacs.7b02120,-55,K,Ag,Ga,Br,1,1,3,1.64,1.15,0.62,1.96,0.89,4.22,1,-1,0.52 +K2AgGaI6,10.1021/jacs.7b02120,-120,K,Ag,Ga,I,1,1,3,1.64,1.15,0.62,2.2,0.88,4.49,1,-1,0.39 +K2AgInCl6,10.1021/jacs.7b02120,51,K,Ag,In,Cl,1,1,3,1.64,1.15,0.8,1.81,0.88,4.09,1,1,0.58 +K2AgInBr6,10.1021/jacs.7b02120,-25,K,Ag,In,Br,1,1,3,1.64,1.15,0.8,1.96,0.87,4.24,1,-1,0.5 +K2AgInI6,10.1021/jacs.7b02120,-75,K,Ag,In,I,1,1,3,1.64,1.15,0.8,2.2,0.86,4.49,1,-1,0.39 +Rb2CuGaCl6,10.1021/jacs.7b02120,-5,Rb,Cu,Ga,Cl,1,1,3,1.72,0.77,0.62,1.81,1.0,4.34,1,-1,0.46 +Rb2CuGaBr6,10.1021/jacs.7b02120,-25,Rb,Cu,Ga,Br,1,1,3,1.72,0.77,0.62,1.96,0.98,4.55,1,-1,0.36 +Rb2CuGaI6,10.1021/jacs.7b02120,-107,Rb,Cu,Ga,I,1,1,3,1.72,0.77,0.62,2.2,0.96,4.9,1,-1,0.24 +Rb2CuInCl6,10.1021/jacs.7b02120,65,Rb,Cu,In,Cl,1,1,3,1.72,0.77,0.8,1.81,0.96,4.1,1,1,0.57 +Rb2CuInBr6,10.1021/jacs.7b02120,11,Rb,Cu,In,Br,1,1,3,1.72,0.77,0.8,1.96,0.95,4.29,1,-1,0.48 +Rb2CuInI6,10.1021/jacs.7b02120,-60,Rb,Cu,In,I,1,1,3,1.72,0.77,0.8,2.2,0.93,4.6,1,-1,0.34 +Rb2AgGaCl6,10.1021/jacs.7b02120,24,Rb,Ag,Ga,Cl,1,1,3,1.72,1.15,0.62,1.81,0.93,3.97,1,1,0.63 +Rb2AgGaBr6,10.1021/jacs.7b02120,-1,Rb,Ag,Ga,Br,1,1,3,1.72,1.15,0.62,1.96,0.91,4.14,1,1,0.55 +Rb2AgGaI6,10.1021/jacs.7b02120,-89,Rb,Ag,Ga,I,1,1,3,1.72,1.15,0.62,2.2,0.9,4.41,1,-1,0.42 +Rb2AgInCl6,10.1021/jacs.7b02120,89,Rb,Ag,In,Cl,1,1,3,1.72,1.15,0.8,1.81,0.9,3.96,1,1,0.64 +Rb2AgInBr6,10.1021/jacs.7b02120,34,Rb,Ag,In,Br,1,1,3,1.72,1.15,0.8,1.96,0.89,4.12,1,1,0.56 +Rb2AgInI6,10.1021/jacs.7b02120,-40,Rb,Ag,In,I,1,1,3,1.72,1.15,0.8,2.2,0.87,4.36,1,-1,0.45 +RbPbI3,10.1021/jacs.7b09379,-52,Rb,Pb,Pb,I,1,2,2,1.72,1.19,1.19,2.2,0.82,4.77,-1,-1,0.28 +RbSnI3,10.1021/jacs.7b09379,-5,Rb,Sn,Sn,I,1,2,2,1.72,1.15,1.15,2.2,0.83,4.63,1,-1,0.33 +CsPbCl3,10.1021/jacs.7b09379,44,Cs,Pb,Pb,Cl,1,2,2,1.88,1.19,1.19,1.81,0.87,3.98,1,1,0.63 +CsPbBr3,10.1021/jacs.7b09379,34,Cs,Pb,Pb,Br,1,2,2,1.88,1.19,1.19,1.96,0.86,4.1,1,1,0.57 +CsPbI3,10.1021/jacs.7b09379,-12,Cs,Pb,Pb,I,1,2,2,1.88,1.19,1.19,2.2,0.85,4.3,1,-1,0.47 +CsSnCl3,10.1021/jacs.7b09379,65,Cs,Sn,Sn,Cl,1,2,2,1.88,1.15,1.15,1.81,0.88,3.9,1,1,0.66 +CsSnBr3,10.1021/jacs.7b09379,56,Cs,Sn,Sn,Br,1,2,2,1.88,1.15,1.15,1.96,0.87,4.03,1,1,0.61 +CsSnI3,10.1021/jacs.7b09379,32,Cs,Sn,Sn,I,1,2,2,1.88,1.15,1.15,2.2,0.86,4.24,1,-1,0.51 +Cs2NaSbCl6,10.1021/jacs.7b09379,63,Cs,Na,Sb,Cl,1,1,3,1.88,1.02,0.76,1.81,0.97,3.86,1,1,0.68 +Cs2AgSbCl6,10.1021/jacs.7b09379,75,Cs,Ag,Sb,Cl,1,1,3,1.88,1.15,0.76,1.81,0.94,3.8,1,1,0.71 +Cs2NaBiCl6,10.1021/jacs.7b09379,94,Cs,Na,Bi,Cl,1,1,3,1.88,1.02,1.03,1.81,0.92,3.79,1,1,0.71 +Cs2KBiCl6,10.1021/jacs.7b09379,81,Cs,K,Bi,Cl,1,1,3,1.88,1.38,1.03,1.81,0.87,4.01,1,1,0.61 +Cs2AgBiCl6,10.1021/jacs.7b09379,102,Cs,Ag,Bi,Cl,1,1,3,1.88,1.15,1.03,1.81,0.9,3.82,1,1,0.7 +Cs2AgBiBr6,10.1021/jacs.7b09379,42,Cs,Ag,Bi,Br,1,1,3,1.88,1.15,1.03,1.96,0.89,3.96,1,1,0.64 +Cs2AgBiI6,10.1021/jacs.7b09379,-3,Cs,Ag,Bi,I,1,1,3,1.88,1.15,1.03,2.2,0.88,4.18,1,-1,0.53 +CaZrS3,10.1021/jacs.7b09379,-333,Ca,Zr,Zr,S,2,4,4,1.34,0.72,0.72,1.84,0.88,4.55,1,-1,0.36 +SrTiS3,10.1021/jacs.7b09379,-140,Sr,Ti,Ti,S,2,4,4,1.44,0.6,0.6,1.84,0.95,4.53,1,-1,0.37 +SrZrS3,10.1021/jacs.7b09379,-139,Sr,Zr,Zr,S,2,4,4,1.44,0.72,0.72,1.84,0.91,4.33,1,-1,0.46 +SrZrSe3,10.1021/jacs.7b09379,-219,Sr,Zr,Zr,Se,2,4,4,1.44,0.72,0.72,1.98,0.9,4.52,1,-1,0.38 +BaTiS3,10.1021/jacs.7b09379,-7,Ba,Ti,Ti,S,2,4,4,1.61,0.6,0.6,1.84,1.0,4.48,1,-1,0.39 +BaZrS3,10.1021/jacs.7b09379,31,Ba,Zr,Zr,S,2,4,4,1.61,0.72,0.72,1.84,0.95,4.11,1,1,0.57 +BaHfS3,10.1021/jacs.7b09379,29,Ba,Hf,Hf,S,2,4,4,1.61,0.71,0.71,1.84,0.96,4.13,1,1,0.56 +CaTiO3,10.1021/jacs.7b09379,51,Ca,Ti,Ti,O,2,4,4,1.34,0.6,0.6,1.4,0.97,3.88,1,1,0.67 +CaZrO3,10.1021/jacs.7b09379,-139,Ca,Zr,Zr,O,2,4,4,1.34,0.72,0.72,1.4,0.91,3.94,1,1,0.65 +CaHfO3,10.1021/jacs.7b09379,-93,Ca,Hf,Hf,O,2,4,4,1.34,0.71,0.71,1.4,0.92,3.91,1,1,0.66 +SrTiO3,10.1021/jacs.7b09379,213,Sr,Ti,Ti,O,2,4,4,1.44,0.6,0.6,1.4,1.0,3.8,1,1,0.7 +SrZrO3,10.1021/jacs.7b09379,81,Sr,Zr,Zr,O,2,4,4,1.44,0.72,0.72,1.4,0.95,3.72,1,1,0.74 +SrHfO3,10.1021/jacs.7b09379,118,Sr,Hf,Hf,O,2,4,4,1.44,0.71,0.71,1.4,0.95,3.71,1,1,0.74 +BaTiO3,10.1021/jacs.7b09379,235,Ba,Ti,Ti,O,2,4,4,1.61,0.6,0.6,1.4,1.06,3.75,-1,1,0.73 +BaZrO3,10.1021/jacs.7b09379,195,Ba,Zr,Zr,O,2,4,4,1.61,0.72,0.72,1.4,1.0,3.5,1,1,0.81 +BaHfO3,10.1021/jacs.7b09379,216,Ba,Hf,Hf,O,2,4,4,1.61,0.71,0.71,1.4,1.01,3.51,1,1,0.81 +Ca2BiVO6,10.1021/jacs.7b09379,-188,Ca,Bi,V,O,2,3,5,1.34,1.03,0.54,1.4,0.89,4.17,1,1,0.54 +Ba2BiVO6,10.1021/jacs.7b09379,176,Ba,Bi,V,O,2,3,5,1.61,1.03,0.54,1.4,0.97,3.49,1,1,0.81 +Ca2BiNbO6,10.1021/jacs.7b09379,-208,Ca,Bi,Nb,O,2,3,5,1.34,1.03,0.64,1.4,0.87,4.46,1,-1,0.4 +Ba2BiNbO6,10.1021/jacs.7b09379,204,Ba,Bi,Nb,O,2,3,5,1.61,1.03,0.64,1.4,0.95,3.55,1,1,0.79 +Ca2BiTaO6,10.1021/jacs.7b09379,-193,Ca,Bi,Ta,O,2,3,5,1.34,1.03,0.64,1.4,0.87,4.46,1,-1,0.4 +Ba2BiTaO6,10.1021/jacs.7b09379,219,Ba,Bi,Ta,O,2,3,5,1.61,1.03,0.64,1.4,0.95,3.55,1,1,0.79 diff --git a/perovskite-predictor/TableS3.csv b/perovskite-predictor/TableS3.csv new file mode 100644 index 0000000000000000000000000000000000000000..a3c72446331c0901e12720a459a69bfd5acbd818 --- /dev/null +++ b/perovskite-predictor/TableS3.csv @@ -0,0 +1,2022 @@ +compound,A,B1,B2,X,nA,nB1,nB2,nX,rA (Ang),rB1 (Ang),rB2 (Ang),rB (Ang),rX (Ang),t,tau,t_pred,tau_pred,tau_prob +Cs2AcAgCl6,Cs,Ac,Ag,Cl,1,3,1,-1,1.88,1.12,1.15,1.135,1.81,0.89,3.88,-1,1,0.67 +Cs2AcAuCl6,Cs,Ac,Au,Cl,1,3,1,-1,1.88,1.12,1.37,1.245,1.81,0.85,4.12,-1,1,0.56 +Cs2AcCuCl6,Cs,Ac,Cu,Cl,1,3,1,-1,1.88,1.12,0.77,0.945,1.81,0.95,3.81,-1,1,0.7 +Cs2AcFrCl6,Cs,Ac,Fr,Cl,1,3,1,-1,1.88,1.12,1.8,1.46,1.81,0.8,5.33,-1,-1,0.13 +Cs2AcHgCl6,Cs,Ac,Hg,Cl,1,3,1,-1,1.88,1.12,1.19,1.155,1.81,0.88,3.91,-1,1,0.66 +Cs2AcKCl6,Cs,Ac,K,Cl,1,3,1,-1,1.88,1.12,1.38,1.25,1.81,0.85,4.13,-1,1,0.56 +Cs2AcLiCl6,Cs,Ac,Li,Cl,1,3,1,-1,1.88,1.12,0.76,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2AcNaCl6,Cs,Ac,Na,Cl,1,3,1,-1,1.88,1.12,1.02,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2AcPdCl6,Cs,Ac,Pd,Cl,1,3,1,-1,1.88,1.12,0.59,0.855,1.81,0.98,3.91,-1,1,0.66 +Cs2AcRbCl6,Cs,Ac,Rb,Cl,1,3,1,-1,1.88,1.12,1.52,1.32,1.81,0.83,4.4,-1,-1,0.43 +Cs2AcTlCl6,Cs,Ac,Tl,Cl,1,3,1,-1,1.88,1.12,1.5,1.31,1.81,0.84,4.35,-1,-1,0.45 +Cs2AgAlCl6,Cs,Ag,Al,Cl,1,1,3,-1,1.88,1.15,0.54,0.8425,1.81,0.98,3.93,-1,1,0.65 +Cs2AgAmCl6,Cs,Ag,Am,Cl,1,1,3,-1,1.88,1.15,0.98,1.0625,1.81,0.91,3.8,-1,1,0.7 +Cs2AgAsCl6,Cs,Ag,As,Cl,1,1,3,-1,1.88,1.15,0.58,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2AgAuCl6,Cs,Ag,Au,Cl,1,1,3,-1,1.88,1.15,0.85,1,1.81,0.93,3.79,-1,1,0.71 +Cs2AgBCl6,Cs,Ag,B,Cl,1,1,3,-1,1.88,1.15,0.27,0.71,1.81,1.04,4.27,-1,-1,0.49 +Cs2AgBiCl6,Cs,Ag,Bi,Cl,1,1,3,-1,1.88,1.15,1.03,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2AgBkCl6,Cs,Ag,Bk,Cl,1,1,3,-1,1.88,1.15,0.96,1.055,1.81,0.91,3.8,-1,1,0.71 +Cs2AgBrCl6,Cs,Ag,Br,Cl,1,1,3,-1,1.88,1.15,0.59,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2AgCeCl6,Cs,Ag,Ce,Cl,1,1,3,-1,1.88,1.15,1.01,1.08,1.81,0.9,3.82,-1,1,0.7 +Cs2AgCfCl6,Cs,Ag,Cf,Cl,1,1,3,-1,1.88,1.15,0.95,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2AgCmCl6,Cs,Ag,Cm,Cl,1,1,3,-1,1.88,1.15,0.97,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2AgCoCl6,Cs,Ag,Co,Cl,1,1,3,-1,1.88,1.15,0.61,0.88,1.81,0.97,3.87,-1,1,0.68 +Cs2AgCrCl6,Cs,Ag,Cr,Cl,1,1,3,-1,1.88,1.15,0.62,0.8825,1.81,0.97,3.87,-1,1,0.68 +Cs2AgCuCl6,Cs,Ag,Cu,Cl,1,1,3,-1,1.88,1.15,0.54,0.845,1.81,0.98,3.92,-1,1,0.65 +Cs2AgDyCl6,Cs,Ag,Dy,Cl,1,1,3,-1,1.88,1.15,0.91,1.031,1.81,0.92,3.79,-1,1,0.71 +Cs2AgErCl6,Cs,Ag,Er,Cl,1,1,3,-1,1.88,1.15,0.89,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2AgEuCl6,Cs,Ag,Eu,Cl,1,1,3,-1,1.88,1.15,0.95,1.0485,1.81,0.91,3.8,-1,1,0.71 +Cs2AgFeCl6,Cs,Ag,Fe,Cl,1,1,3,-1,1.88,1.15,0.64,0.8975,1.81,0.96,3.85,-1,1,0.69 +Cs2AgGaCl6,Cs,Ag,Ga,Cl,1,1,3,-1,1.88,1.15,0.62,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2AgGdCl6,Cs,Ag,Gd,Cl,1,1,3,-1,1.88,1.15,0.94,1.044,1.81,0.91,3.8,-1,1,0.71 +Cs2AgHoCl6,Cs,Ag,Ho,Cl,1,1,3,-1,1.88,1.15,0.9,1.0255,1.81,0.92,3.79,-1,1,0.71 +Cs2AgInCl6,Cs,Ag,In,Cl,1,1,3,-1,1.88,1.15,0.8,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2AgIrCl6,Cs,Ag,Ir,Cl,1,1,3,-1,1.88,1.15,0.68,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2AgLaCl6,Cs,Ag,La,Cl,1,1,3,-1,1.88,1.15,1.03,1.091,1.81,0.9,3.83,-1,1,0.7 +Cs2AgLuCl6,Cs,Ag,Lu,Cl,1,1,3,-1,1.88,1.15,0.86,1.0055,1.81,0.93,3.79,-1,1,0.71 +Cs2AgMnCl6,Cs,Ag,Mn,Cl,1,1,3,-1,1.88,1.15,0.64,0.8975,1.81,0.96,3.85,-1,1,0.69 +Cs2AgMoCl6,Cs,Ag,Mo,Cl,1,1,3,-1,1.88,1.15,0.69,0.92,1.81,0.96,3.83,-1,1,0.7 +Cs2AgNCl6,Cs,Ag,N,Cl,1,1,3,-1,1.88,1.15,0.16,0.655,1.81,1.06,4.49,-1,-1,0.39 +Cs2AgNbCl6,Cs,Ag,Nb,Cl,1,1,3,-1,1.88,1.15,0.72,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2AgNdCl6,Cs,Ag,Nd,Cl,1,1,3,-1,1.88,1.15,0.98,1.0665,1.81,0.91,3.81,-1,1,0.7 +Cs2AgNiCl6,Cs,Ag,Ni,Cl,1,1,3,-1,1.88,1.15,0.6,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2AgNpCl6,Cs,Ag,Np,Cl,1,1,3,-1,1.88,1.15,1.01,1.08,1.81,0.9,3.82,-1,1,0.7 +Cs2AgPCl6,Cs,Ag,P,Cl,1,1,3,-1,1.88,1.15,0.44,0.795,1.81,1,4.02,-1,1,0.61 +Cs2AgPaCl6,Cs,Ag,Pa,Cl,1,1,3,-1,1.88,1.15,1.04,1.095,1.81,0.9,3.83,-1,1,0.69 +Cs2AgPdCl6,Cs,Ag,Pd,Cl,1,1,3,-1,1.88,1.15,0.76,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2AgPmCl6,Cs,Ag,Pm,Cl,1,1,3,-1,1.88,1.15,0.97,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2AgPrCl6,Cs,Ag,Pr,Cl,1,1,3,-1,1.88,1.15,0.99,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2AgPuCl6,Cs,Ag,Pu,Cl,1,1,3,-1,1.88,1.15,1,1.075,1.81,0.9,3.81,-1,1,0.7 +Cs2AgRhCl6,Cs,Ag,Rh,Cl,1,1,3,-1,1.88,1.15,0.66,0.9075,1.81,0.96,3.84,-1,1,0.69 +Cs2AgRuCl6,Cs,Ag,Ru,Cl,1,1,3,-1,1.88,1.15,0.68,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2AgSbCl6,Cs,Ag,Sb,Cl,1,1,3,-1,1.88,1.15,0.76,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2AgScCl6,Cs,Ag,Sc,Cl,1,1,3,-1,1.88,1.15,0.74,0.9475,1.81,0.95,3.81,-1,1,0.7 +Cs2AgSmCl6,Cs,Ag,Sm,Cl,1,1,3,-1,1.88,1.15,0.96,1.054,1.81,0.91,3.8,-1,1,0.71 +Cs2AgTaCl6,Cs,Ag,Ta,Cl,1,1,3,-1,1.88,1.15,0.72,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2AgTbCl6,Cs,Ag,Tb,Cl,1,1,3,-1,1.88,1.15,0.92,1.0365,1.81,0.92,3.79,-1,1,0.71 +Cs2AgTiCl6,Cs,Ag,Ti,Cl,1,1,3,-1,1.88,1.15,0.67,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2AgTlCl6,Cs,Ag,Tl,Cl,1,1,3,-1,1.88,1.15,0.88,1.0175,1.81,0.92,3.79,-1,1,0.71 +Cs2AgTmCl6,Cs,Ag,Tm,Cl,1,1,3,-1,1.88,1.15,0.88,1.015,1.81,0.92,3.79,-1,1,0.71 +Cs2AgUCl6,Cs,Ag,U,Cl,1,1,3,-1,1.88,1.15,1.02,1.0875,1.81,0.9,3.82,-1,1,0.7 +Cs2AgVCl6,Cs,Ag,V,Cl,1,1,3,-1,1.88,1.15,0.64,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2AgYCl6,Cs,Ag,Y,Cl,1,1,3,-1,1.88,1.15,0.9,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2AgYbCl6,Cs,Ag,Yb,Cl,1,1,3,-1,1.88,1.15,0.87,1.009,1.81,0.93,3.79,-1,1,0.71 +Cs2AlAuCl6,Cs,Al,Au,Cl,1,3,1,-1,1.88,0.54,1.37,0.9525,1.81,0.94,3.8,-1,1,0.7 +Cs2AlCuCl6,Cs,Al,Cu,Cl,1,3,1,-1,1.88,0.54,0.77,0.6525,1.81,1.06,4.5,-1,-1,0.39 +Cs2AlFrCl6,Cs,Al,Fr,Cl,1,3,1,-1,1.88,0.54,1.8,1.1675,1.81,0.88,3.93,-1,1,0.65 +Cs2AlHgCl6,Cs,Al,Hg,Cl,1,3,1,-1,1.88,0.54,1.19,0.8625,1.81,0.98,3.9,-1,1,0.67 +Cs2AlKCl6,Cs,Al,K,Cl,1,3,1,-1,1.88,0.54,1.38,0.9575,1.81,0.94,3.8,-1,1,0.71 +Cs2AlLiCl6,Cs,Al,Li,Cl,1,3,1,-1,1.88,0.54,0.76,0.6475,1.81,1.06,4.52,-1,-1,0.38 +Cs2AlNaCl6,Cs,Al,Na,Cl,1,3,1,-1,1.88,0.54,1.02,0.7775,1.81,1.01,4.07,-1,1,0.59 +Cs2AlPdCl6,Cs,Al,Pd,Cl,1,3,1,-1,1.88,0.54,0.59,0.5625,1.81,1.1,4.99,-1,-1,0.21 +Cs2AlRbCl6,Cs,Al,Rb,Cl,1,3,1,-1,1.88,0.54,1.52,1.0275,1.81,0.92,3.79,-1,1,0.71 +Cs2AlTlCl6,Cs,Al,Tl,Cl,1,3,1,-1,1.88,0.54,1.5,1.0175,1.81,0.92,3.79,-1,1,0.71 +Cs2AmAuCl6,Cs,Am,Au,Cl,1,3,1,-1,1.88,0.98,1.37,1.1725,1.81,0.87,3.94,-1,1,0.65 +Cs2AmBaCl6,Cs,Am,Ba,Cl,1,2,2,-1,1.88,1.21,1.35,1.28,1.81,0.84,4.23,-1,-1,0.51 +Cs2AmBeCl6,Cs,Am,Be,Cl,1,2,2,-1,1.88,1.21,0.45,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2AmCaCl6,Cs,Am,Ca,Cl,1,2,2,-1,1.88,1.21,1,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2AmCdCl6,Cs,Am,Cd,Cl,1,2,2,-1,1.88,1.21,0.95,1.08,1.81,0.9,3.82,-1,1,0.7 +Cs2AmCoCl6,Cs,Am,Co,Cl,1,2,2,-1,1.88,1.21,0.74,0.9775,1.81,0.94,3.79,-1,1,0.71 +Cs2AmCrCl6,Cs,Am,Cr,Cl,1,2,2,-1,1.88,1.21,0.8,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2AmCuCl6,Cs,Am,Cu,Cl,1,3,1,-1,1.88,0.98,0.77,0.8725,1.81,0.97,3.88,-1,1,0.67 +Cs2AmDyCl6,Cs,Am,Dy,Cl,1,2,2,-1,1.88,1.21,1.07,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2AmEuCl6,Cs,Am,Eu,Cl,1,2,2,-1,1.88,1.21,1.17,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2AmFeCl6,Cs,Am,Fe,Cl,1,2,2,-1,1.88,1.21,0.78,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2AmFrCl6,Cs,Am,Fr,Cl,1,3,1,-1,1.88,0.98,1.8,1.3875,1.81,0.82,4.76,-1,-1,0.28 +Cs2AmGeCl6,Cs,Am,Ge,Cl,1,2,2,-1,1.88,1.21,0.73,0.97,1.81,0.94,3.79,-1,1,0.71 +Cs2AmHgCl6,Cs,Am,Hg,Cl,1,3,1,-1,1.88,0.98,1.19,1.0825,1.81,0.9,3.82,-1,1,0.7 +Cs2AmKCl6,Cs,Am,K,Cl,1,3,1,-1,1.88,0.98,1.38,1.1775,1.81,0.87,3.95,-1,1,0.64 +Cs2AmLiCl6,Cs,Am,Li,Cl,1,3,1,-1,1.88,0.98,0.76,0.8675,1.81,0.97,3.89,-1,1,0.67 +Cs2AmMgCl6,Cs,Am,Mg,Cl,1,2,2,-1,1.88,1.21,0.72,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2AmMnCl6,Cs,Am,Mn,Cl,1,2,2,-1,1.88,1.21,0.83,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2AmNaCl6,Cs,Am,Na,Cl,1,3,1,-1,1.88,0.98,1.02,0.9975,1.81,0.93,3.79,-1,1,0.71 +Cs2AmNdCl6,Cs,Am,Nd,Cl,1,2,2,-1,1.88,1.21,1.29,1.25,1.81,0.85,4.13,-1,1,0.56 +Cs2AmNiCl6,Cs,Am,Ni,Cl,1,2,2,-1,1.88,1.21,0.69,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2AmNoCl6,Cs,Am,No,Cl,1,2,2,-1,1.88,1.21,1.1,1.155,1.81,0.88,3.91,-1,1,0.66 +Cs2AmNpCl6,Cs,Am,Np,Cl,1,2,2,-1,1.88,1.21,1.1,1.155,1.81,0.88,3.91,-1,1,0.66 +Cs2AmPbCl6,Cs,Am,Pb,Cl,1,2,2,-1,1.88,1.21,1.19,1.2,1.81,0.87,4,-1,1,0.62 +Cs2AmPdCl6,Cs,Am,Pd,Cl,1,3,1,-1,1.88,0.98,0.59,0.7825,1.81,1.01,4.05,-1,1,0.59 +Cs2AmPtCl6,Cs,Am,Pt,Cl,1,2,2,-1,1.88,1.21,0.8,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2AmRaCl6,Cs,Am,Ra,Cl,1,2,2,-1,1.88,1.21,1.48,1.345,1.81,0.83,4.52,-1,-1,0.38 +Cs2AmRbCl6,Cs,Am,Rb,Cl,1,3,1,-1,1.88,0.98,1.52,1.2475,1.81,0.85,4.13,-1,1,0.56 +Cs2AmSmCl6,Cs,Am,Sm,Cl,1,2,2,-1,1.88,1.21,1.22,1.215,1.81,0.86,4.03,-1,1,0.6 +Cs2AmSnCl6,Cs,Am,Sn,Cl,1,2,2,-1,1.88,1.21,1.15,1.18,1.81,0.87,3.95,-1,1,0.64 +Cs2AmSrCl6,Cs,Am,Sr,Cl,1,2,2,-1,1.88,1.21,1.18,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2AmTiCl6,Cs,Am,Ti,Cl,1,2,2,-1,1.88,1.21,0.86,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2AmTlCl6,Cs,Am,Tl,Cl,1,3,1,-1,1.88,0.98,1.5,1.2375,1.81,0.86,4.1,-1,1,0.57 +Cs2AmTmCl6,Cs,Am,Tm,Cl,1,2,2,-1,1.88,1.21,1.03,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2AmVCl6,Cs,Am,V,Cl,1,2,2,-1,1.88,1.21,0.79,1,1.81,0.93,3.79,-1,1,0.71 +Cs2AmYbCl6,Cs,Am,Yb,Cl,1,2,2,-1,1.88,1.21,1.02,1.115,1.81,0.89,3.85,-1,1,0.69 +Cs2AmZnCl6,Cs,Am,Zn,Cl,1,2,2,-1,1.88,1.21,0.74,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2AsAuCl6,Cs,As,Au,Cl,1,3,1,-1,1.88,0.58,1.37,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2AsCuCl6,Cs,As,Cu,Cl,1,3,1,-1,1.88,0.58,0.77,0.675,1.81,1.05,4.4,-1,-1,0.43 +Cs2AsFrCl6,Cs,As,Fr,Cl,1,3,1,-1,1.88,0.58,1.8,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2AsHgCl6,Cs,As,Hg,Cl,1,3,1,-1,1.88,0.58,1.19,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2AsKCl6,Cs,As,K,Cl,1,3,1,-1,1.88,0.58,1.38,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2AsLiCl6,Cs,As,Li,Cl,1,3,1,-1,1.88,0.58,0.76,0.67,1.81,1.05,4.42,-1,-1,0.42 +Cs2AsNaCl6,Cs,As,Na,Cl,1,3,1,-1,1.88,0.58,1.02,0.8,1.81,1,4.01,-1,1,0.61 +Cs2AsPdCl6,Cs,As,Pd,Cl,1,3,1,-1,1.88,0.58,0.59,0.585,1.81,1.09,4.85,-1,-1,0.25 +Cs2AsRbCl6,Cs,As,Rb,Cl,1,3,1,-1,1.88,0.58,1.52,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2AsTlCl6,Cs,As,Tl,Cl,1,3,1,-1,1.88,0.58,1.5,1.04,1.81,0.92,3.79,-1,1,0.71 +Cs2AuBCl6,Cs,Au,B,Cl,1,1,3,-1,1.88,1.37,0.27,0.82,1.81,0.99,3.97,-1,1,0.63 +Cs2AuBiCl6,Cs,Au,Bi,Cl,1,1,3,-1,1.88,1.37,1.03,1.2,1.81,0.87,4,-1,1,0.62 +Cs2AuBkCl6,Cs,Au,Bk,Cl,1,1,3,-1,1.88,1.37,0.96,1.165,1.81,0.88,3.93,-1,1,0.65 +Cs2AuBrCl6,Cs,Au,Br,Cl,1,1,3,-1,1.88,1.37,0.59,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2AuCeCl6,Cs,Au,Ce,Cl,1,1,3,-1,1.88,1.37,1.01,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2AuCfCl6,Cs,Au,Cf,Cl,1,1,3,-1,1.88,1.37,0.95,1.16,1.81,0.88,3.92,-1,1,0.66 +Cs2AuCmCl6,Cs,Au,Cm,Cl,1,1,3,-1,1.88,1.37,0.97,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2AuCoCl6,Cs,Au,Co,Cl,1,1,3,-1,1.88,1.37,0.61,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2AuCrCl6,Cs,Au,Cr,Cl,1,1,3,-1,1.88,1.37,0.62,0.9925,1.81,0.93,3.79,-1,1,0.71 +Cs2AuCuCl6,Cs,Au,Cu,Cl,1,1,3,-1,1.88,1.37,0.54,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2AuDyCl6,Cs,Au,Dy,Cl,1,1,3,-1,1.88,1.37,0.91,1.141,1.81,0.88,3.89,-1,1,0.67 +Cs2AuErCl6,Cs,Au,Er,Cl,1,1,3,-1,1.88,1.37,0.89,1.13,1.81,0.89,3.87,-1,1,0.68 +Cs2AuEuCl6,Cs,Au,Eu,Cl,1,1,3,-1,1.88,1.37,0.95,1.1585,1.81,0.88,3.91,-1,1,0.66 +Cs2AuFeCl6,Cs,Au,Fe,Cl,1,1,3,-1,1.88,1.37,0.64,1.0075,1.81,0.93,3.79,-1,1,0.71 +Cs2AuFrCl6,Cs,Au,Fr,Cl,1,3,1,-1,1.88,0.85,1.8,1.325,1.81,0.83,4.42,-1,-1,0.42 +Cs2AuGaCl6,Cs,Au,Ga,Cl,1,1,3,-1,1.88,1.37,0.62,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2AuGdCl6,Cs,Au,Gd,Cl,1,1,3,-1,1.88,1.37,0.94,1.154,1.81,0.88,3.91,-1,1,0.66 +Cs2AuHgCl6,Cs,Au,Hg,Cl,1,3,1,-1,1.88,0.85,1.19,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2AuHoCl6,Cs,Au,Ho,Cl,1,1,3,-1,1.88,1.37,0.9,1.1355,1.81,0.89,3.88,-1,1,0.67 +Cs2AuInCl6,Cs,Au,In,Cl,1,1,3,-1,1.88,1.37,0.8,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2AuIrCl6,Cs,Au,Ir,Cl,1,1,3,-1,1.88,1.37,0.68,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2AuKCl6,Cs,Au,K,Cl,1,3,1,-1,1.88,0.85,1.38,1.115,1.81,0.89,3.85,-1,1,0.69 +Cs2AuLaCl6,Cs,Au,La,Cl,1,1,3,-1,1.88,1.37,1.03,1.201,1.81,0.87,4,-1,1,0.62 +Cs2AuLiCl6,Cs,Au,Li,Cl,1,3,1,-1,1.88,0.85,0.76,0.805,1.81,1,4,-1,1,0.62 +Cs2AuLuCl6,Cs,Au,Lu,Cl,1,1,3,-1,1.88,1.37,0.86,1.1155,1.81,0.89,3.85,-1,1,0.68 +Cs2AuMnCl6,Cs,Au,Mn,Cl,1,1,3,-1,1.88,1.37,0.64,1.0075,1.81,0.93,3.79,-1,1,0.71 +Cs2AuMoCl6,Cs,Au,Mo,Cl,1,1,3,-1,1.88,1.37,0.69,1.03,1.81,0.92,3.79,-1,1,0.71 +Cs2AuNCl6,Cs,Au,N,Cl,1,1,3,-1,1.88,1.37,0.16,0.765,1.81,1.01,4.1,-1,1,0.57 +Cs2AuNaCl6,Cs,Au,Na,Cl,1,3,1,-1,1.88,0.85,1.02,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2AuNbCl6,Cs,Au,Nb,Cl,1,1,3,-1,1.88,1.37,0.72,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2AuNdCl6,Cs,Au,Nd,Cl,1,1,3,-1,1.88,1.37,0.98,1.1765,1.81,0.87,3.95,-1,1,0.64 +Cs2AuNiCl6,Cs,Au,Ni,Cl,1,1,3,-1,1.88,1.37,0.6,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2AuNpCl6,Cs,Au,Np,Cl,1,1,3,-1,1.88,1.37,1.01,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2AuPCl6,Cs,Au,P,Cl,1,1,3,-1,1.88,1.37,0.44,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2AuPaCl6,Cs,Au,Pa,Cl,1,1,3,-1,1.88,1.37,1.04,1.205,1.81,0.87,4.01,-1,1,0.61 +Cs2AuPdCl6,Cs,Au,Pd,Cl,1,1,3,-1,1.88,1.37,0.76,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2AuPmCl6,Cs,Au,Pm,Cl,1,1,3,-1,1.88,1.37,0.97,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2AuPrCl6,Cs,Au,Pr,Cl,1,1,3,-1,1.88,1.37,0.99,1.18,1.81,0.87,3.95,-1,1,0.64 +Cs2AuPuCl6,Cs,Au,Pu,Cl,1,1,3,-1,1.88,1.37,1,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2AuRbCl6,Cs,Au,Rb,Cl,1,3,1,-1,1.88,0.85,1.52,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2AuRhCl6,Cs,Au,Rh,Cl,1,1,3,-1,1.88,1.37,0.66,1.0175,1.81,0.92,3.79,-1,1,0.71 +Cs2AuRuCl6,Cs,Au,Ru,Cl,1,1,3,-1,1.88,1.37,0.68,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2AuSbCl6,Cs,Au,Sb,Cl,1,1,3,-1,1.88,1.37,0.76,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2AuScCl6,Cs,Au,Sc,Cl,1,1,3,-1,1.88,1.37,0.74,1.0575,1.81,0.91,3.8,-1,1,0.71 +Cs2AuSmCl6,Cs,Au,Sm,Cl,1,1,3,-1,1.88,1.37,0.96,1.164,1.81,0.88,3.92,-1,1,0.65 +Cs2AuTaCl6,Cs,Au,Ta,Cl,1,1,3,-1,1.88,1.37,0.72,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2AuTbCl6,Cs,Au,Tb,Cl,1,1,3,-1,1.88,1.37,0.92,1.1465,1.81,0.88,3.89,-1,1,0.67 +Cs2AuTiCl6,Cs,Au,Ti,Cl,1,1,3,-1,1.88,1.37,0.67,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2AuTlCl6,Cs,Au,Tl,Cl,1,1,3,-1,1.88,1.37,0.88,1.1275,1.81,0.89,3.87,-1,1,0.68 +Cs2AuTmCl6,Cs,Au,Tm,Cl,1,1,3,-1,1.88,1.37,0.88,1.125,1.81,0.89,3.86,-1,1,0.68 +Cs2AuUCl6,Cs,Au,U,Cl,1,1,3,-1,1.88,1.37,1.02,1.1975,1.81,0.87,3.99,-1,1,0.62 +Cs2AuVCl6,Cs,Au,V,Cl,1,1,3,-1,1.88,1.37,0.64,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2AuYCl6,Cs,Au,Y,Cl,1,1,3,-1,1.88,1.37,0.9,1.135,1.81,0.89,3.88,-1,1,0.67 +Cs2AuYbCl6,Cs,Au,Yb,Cl,1,1,3,-1,1.88,1.37,0.87,1.119,1.81,0.89,3.86,-1,1,0.68 +Cs2BCuCl6,Cs,B,Cu,Cl,1,3,1,-1,1.88,0.27,0.77,0.52,1.81,1.12,5.29,-1,-1,0.14 +Cs2BFrCl6,Cs,B,Fr,Cl,1,3,1,-1,1.88,0.27,1.8,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2BHgCl6,Cs,B,Hg,Cl,1,3,1,-1,1.88,0.27,1.19,0.73,1.81,1.03,4.2,-1,-1,0.52 +Cs2BKCl6,Cs,B,K,Cl,1,3,1,-1,1.88,0.27,1.38,0.825,1.81,0.99,3.96,-1,1,0.64 +Cs2BLiCl6,Cs,B,Li,Cl,1,3,1,-1,1.88,0.27,0.76,0.515,1.81,1.12,5.33,-1,-1,0.13 +Cs2BNaCl6,Cs,B,Na,Cl,1,3,1,-1,1.88,0.27,1.02,0.645,1.81,1.06,4.53,-1,-1,0.37 +Cs2BPdCl6,Cs,B,Pd,Cl,1,3,1,-1,1.88,0.27,0.59,0.43,1.81,1.16,6.17,-1,-1,0.04 +Cs2BRbCl6,Cs,B,Rb,Cl,1,3,1,-1,1.88,0.27,1.52,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2BTlCl6,Cs,B,Tl,Cl,1,3,1,-1,1.88,0.27,1.5,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2BaBeCl6,Cs,Ba,Be,Cl,1,2,2,-1,1.88,1.35,0.45,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2BaCaCl6,Cs,Ba,Ca,Cl,1,2,2,-1,1.88,1.35,1,1.175,1.81,0.87,3.94,-1,1,0.64 +Cs2BaCdCl6,Cs,Ba,Cd,Cl,1,2,2,-1,1.88,1.35,0.95,1.15,1.81,0.88,3.9,-1,1,0.66 +Cs2BaCoCl6,Cs,Ba,Co,Cl,1,2,2,-1,1.88,1.35,0.74,1.0475,1.81,0.91,3.8,-1,1,0.71 +Cs2BaCrCl6,Cs,Ba,Cr,Cl,1,2,2,-1,1.88,1.35,0.8,1.075,1.81,0.9,3.81,-1,1,0.7 +Cs2BaCuCl6,Cs,Ba,Cu,Cl,1,2,2,-1,1.88,1.35,0.73,1.04,1.81,0.92,3.79,-1,1,0.71 +Cs2BaDyCl6,Cs,Ba,Dy,Cl,1,2,2,-1,1.88,1.35,1.07,1.21,1.81,0.86,4.02,-1,1,0.61 +Cs2BaEuCl6,Cs,Ba,Eu,Cl,1,2,2,-1,1.88,1.35,1.17,1.26,1.81,0.85,4.17,-1,1,0.54 +Cs2BaFeCl6,Cs,Ba,Fe,Cl,1,2,2,-1,1.88,1.35,0.78,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2BaGeCl6,Cs,Ba,Ge,Cl,1,2,2,-1,1.88,1.35,0.73,1.04,1.81,0.92,3.79,-1,1,0.71 +Cs2BaHgCl6,Cs,Ba,Hg,Cl,1,2,2,-1,1.88,1.35,1.02,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2BaMgCl6,Cs,Ba,Mg,Cl,1,2,2,-1,1.88,1.35,0.72,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2BaMnCl6,Cs,Ba,Mn,Cl,1,2,2,-1,1.88,1.35,0.83,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2BaNdCl6,Cs,Ba,Nd,Cl,1,2,2,-1,1.88,1.35,1.29,1.32,1.81,0.83,4.4,-1,-1,0.43 +Cs2BaNiCl6,Cs,Ba,Ni,Cl,1,2,2,-1,1.88,1.35,0.69,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2BaNoCl6,Cs,Ba,No,Cl,1,2,2,-1,1.88,1.35,1.1,1.225,1.81,0.86,4.06,-1,1,0.59 +Cs2BaNpCl6,Cs,Ba,Np,Cl,1,2,2,-1,1.88,1.35,1.1,1.225,1.81,0.86,4.06,-1,1,0.59 +Cs2BaPbCl6,Cs,Ba,Pb,Cl,1,2,2,-1,1.88,1.35,1.19,1.27,1.81,0.85,4.2,-1,-1,0.52 +Cs2BaPdCl6,Cs,Ba,Pd,Cl,1,2,2,-1,1.88,1.35,0.86,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2BaPtCl6,Cs,Ba,Pt,Cl,1,2,2,-1,1.88,1.35,0.8,1.075,1.81,0.9,3.81,-1,1,0.7 +Cs2BaRaCl6,Cs,Ba,Ra,Cl,1,2,2,-1,1.88,1.35,1.48,1.415,1.81,0.81,4.96,-1,-1,0.22 +Cs2BaSmCl6,Cs,Ba,Sm,Cl,1,2,2,-1,1.88,1.35,1.22,1.285,1.81,0.84,4.25,-1,-1,0.5 +Cs2BaSnCl6,Cs,Ba,Sn,Cl,1,2,2,-1,1.88,1.35,1.15,1.25,1.81,0.85,4.13,-1,1,0.56 +Cs2BaSrCl6,Cs,Ba,Sr,Cl,1,2,2,-1,1.88,1.35,1.18,1.265,1.81,0.85,4.18,-1,-1,0.53 +Cs2BaTiCl6,Cs,Ba,Ti,Cl,1,2,2,-1,1.88,1.35,0.86,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2BaTmCl6,Cs,Ba,Tm,Cl,1,2,2,-1,1.88,1.35,1.03,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2BaVCl6,Cs,Ba,V,Cl,1,2,2,-1,1.88,1.35,0.79,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2BaYbCl6,Cs,Ba,Yb,Cl,1,2,2,-1,1.88,1.35,1.02,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2BaZnCl6,Cs,Ba,Zn,Cl,1,2,2,-1,1.88,1.35,0.74,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2BeCaCl6,Cs,Be,Ca,Cl,1,2,2,-1,1.88,0.45,1,0.725,1.81,1.03,4.22,-1,-1,0.52 +Cs2BeCdCl6,Cs,Be,Cd,Cl,1,2,2,-1,1.88,0.45,0.95,0.7,1.81,1.04,4.3,-1,-1,0.47 +Cs2BeCoCl6,Cs,Be,Co,Cl,1,2,2,-1,1.88,0.45,0.74,0.5975,1.81,1.08,4.77,-1,-1,0.28 +Cs2BeCrCl6,Cs,Be,Cr,Cl,1,2,2,-1,1.88,0.45,0.8,0.625,1.81,1.07,4.63,-1,-1,0.33 +Cs2BeCuCl6,Cs,Be,Cu,Cl,1,2,2,-1,1.88,0.45,0.73,0.59,1.81,1.09,4.82,-1,-1,0.26 +Cs2BeDyCl6,Cs,Be,Dy,Cl,1,2,2,-1,1.88,0.45,1.07,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2BeEuCl6,Cs,Be,Eu,Cl,1,2,2,-1,1.88,0.45,1.17,0.81,1.81,1,3.99,-1,1,0.62 +Cs2BeFeCl6,Cs,Be,Fe,Cl,1,2,2,-1,1.88,0.45,0.78,0.615,1.81,1.08,4.68,-1,-1,0.31 +Cs2BeGeCl6,Cs,Be,Ge,Cl,1,2,2,-1,1.88,0.45,0.73,0.59,1.81,1.09,4.82,-1,-1,0.26 +Cs2BeHgCl6,Cs,Be,Hg,Cl,1,2,2,-1,1.88,0.45,1.02,0.735,1.81,1.03,4.19,-1,-1,0.53 +Cs2BeMgCl6,Cs,Be,Mg,Cl,1,2,2,-1,1.88,0.45,0.72,0.585,1.81,1.09,4.85,-1,-1,0.25 +Cs2BeMnCl6,Cs,Be,Mn,Cl,1,2,2,-1,1.88,0.45,0.83,0.64,1.81,1.06,4.55,-1,-1,0.36 +Cs2BeNdCl6,Cs,Be,Nd,Cl,1,2,2,-1,1.88,0.45,1.29,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2BeNiCl6,Cs,Be,Ni,Cl,1,2,2,-1,1.88,0.45,0.69,0.57,1.81,1.1,4.94,-1,-1,0.22 +Cs2BeNoCl6,Cs,Be,No,Cl,1,2,2,-1,1.88,0.45,1.1,0.775,1.81,1.01,4.07,-1,1,0.59 +Cs2BeNpCl6,Cs,Be,Np,Cl,1,2,2,-1,1.88,0.45,1.1,0.775,1.81,1.01,4.07,-1,1,0.59 +Cs2BePbCl6,Cs,Be,Pb,Cl,1,2,2,-1,1.88,0.45,1.19,0.82,1.81,0.99,3.97,-1,1,0.63 +Cs2BePdCl6,Cs,Be,Pd,Cl,1,2,2,-1,1.88,0.45,0.86,0.655,1.81,1.06,4.49,-1,-1,0.39 +Cs2BePtCl6,Cs,Be,Pt,Cl,1,2,2,-1,1.88,0.45,0.8,0.625,1.81,1.07,4.63,-1,-1,0.33 +Cs2BeRaCl6,Cs,Be,Ra,Cl,1,2,2,-1,1.88,0.45,1.48,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2BeSmCl6,Cs,Be,Sm,Cl,1,2,2,-1,1.88,0.45,1.22,0.835,1.81,0.99,3.94,-1,1,0.65 +Cs2BeSnCl6,Cs,Be,Sn,Cl,1,2,2,-1,1.88,0.45,1.15,0.8,1.81,1,4.01,-1,1,0.61 +Cs2BeSrCl6,Cs,Be,Sr,Cl,1,2,2,-1,1.88,0.45,1.18,0.815,1.81,0.99,3.98,-1,1,0.63 +Cs2BeTiCl6,Cs,Be,Ti,Cl,1,2,2,-1,1.88,0.45,0.86,0.655,1.81,1.06,4.49,-1,-1,0.39 +Cs2BeTmCl6,Cs,Be,Tm,Cl,1,2,2,-1,1.88,0.45,1.03,0.74,1.81,1.02,4.17,-1,1,0.54 +Cs2BeVCl6,Cs,Be,V,Cl,1,2,2,-1,1.88,0.45,0.79,0.62,1.81,1.07,4.65,-1,-1,0.32 +Cs2BeYbCl6,Cs,Be,Yb,Cl,1,2,2,-1,1.88,0.45,1.02,0.735,1.81,1.03,4.19,-1,-1,0.53 +Cs2BeZnCl6,Cs,Be,Zn,Cl,1,2,2,-1,1.88,0.45,0.74,0.595,1.81,1.08,4.79,-1,-1,0.27 +Cs2BiCuCl6,Cs,Bi,Cu,Cl,1,3,1,-1,1.88,1.03,0.77,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2BiFrCl6,Cs,Bi,Fr,Cl,1,3,1,-1,1.88,1.03,1.8,1.415,1.81,0.81,4.96,-1,-1,0.22 +Cs2BiHgCl6,Cs,Bi,Hg,Cl,1,3,1,-1,1.88,1.03,1.19,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2BiKCl6,Cs,Bi,K,Cl,1,3,1,-1,1.88,1.03,1.38,1.205,1.81,0.87,4.01,-1,1,0.61 +Cs2BiLiCl6,Cs,Bi,Li,Cl,1,3,1,-1,1.88,1.03,0.76,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2BiNaCl6,Cs,Bi,Na,Cl,1,3,1,-1,1.88,1.03,1.02,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2BiPdCl6,Cs,Bi,Pd,Cl,1,3,1,-1,1.88,1.03,0.59,0.81,1.81,1,3.99,-1,1,0.62 +Cs2BiRbCl6,Cs,Bi,Rb,Cl,1,3,1,-1,1.88,1.03,1.52,1.275,1.81,0.85,4.22,-1,-1,0.52 +Cs2BiTlCl6,Cs,Bi,Tl,Cl,1,3,1,-1,1.88,1.03,1.5,1.265,1.81,0.85,4.18,-1,-1,0.53 +Cs2BkCuCl6,Cs,Bk,Cu,Cl,1,3,1,-1,1.88,0.96,0.77,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2BkFrCl6,Cs,Bk,Fr,Cl,1,3,1,-1,1.88,0.96,1.8,1.38,1.81,0.82,4.72,-1,-1,0.3 +Cs2BkHgCl6,Cs,Bk,Hg,Cl,1,3,1,-1,1.88,0.96,1.19,1.075,1.81,0.9,3.81,-1,1,0.7 +Cs2BkKCl6,Cs,Bk,K,Cl,1,3,1,-1,1.88,0.96,1.38,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2BkLiCl6,Cs,Bk,Li,Cl,1,3,1,-1,1.88,0.96,0.76,0.86,1.81,0.98,3.9,-1,1,0.66 +Cs2BkNaCl6,Cs,Bk,Na,Cl,1,3,1,-1,1.88,0.96,1.02,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2BkPdCl6,Cs,Bk,Pd,Cl,1,3,1,-1,1.88,0.96,0.59,0.775,1.81,1.01,4.07,-1,1,0.59 +Cs2BkRbCl6,Cs,Bk,Rb,Cl,1,3,1,-1,1.88,0.96,1.52,1.24,1.81,0.86,4.1,-1,1,0.57 +Cs2BkTlCl6,Cs,Bk,Tl,Cl,1,3,1,-1,1.88,0.96,1.5,1.23,1.81,0.86,4.07,-1,1,0.58 +Cs2BrCuCl6,Cs,Br,Cu,Cl,1,3,1,-1,1.88,0.59,0.77,0.68,1.81,1.05,4.38,-1,-1,0.44 +Cs2BrFrCl6,Cs,Br,Fr,Cl,1,3,1,-1,1.88,0.59,1.8,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2BrHgCl6,Cs,Br,Hg,Cl,1,3,1,-1,1.88,0.59,1.19,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2BrKCl6,Cs,Br,K,Cl,1,3,1,-1,1.88,0.59,1.38,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2BrLiCl6,Cs,Br,Li,Cl,1,3,1,-1,1.88,0.59,0.76,0.675,1.81,1.05,4.4,-1,-1,0.43 +Cs2BrNaCl6,Cs,Br,Na,Cl,1,3,1,-1,1.88,0.59,1.02,0.805,1.81,1,4,-1,1,0.62 +Cs2BrPdCl6,Cs,Br,Pd,Cl,1,3,1,-1,1.88,0.59,0.59,0.59,1.81,1.09,4.82,-1,-1,0.26 +Cs2BrRbCl6,Cs,Br,Rb,Cl,1,3,1,-1,1.88,0.59,1.52,1.055,1.81,0.91,3.8,-1,1,0.71 +Cs2BrTlCl6,Cs,Br,Tl,Cl,1,3,1,-1,1.88,0.59,1.5,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2CaCdCl6,Cs,Ca,Cd,Cl,1,2,2,-1,1.88,1,0.95,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2CaCoCl6,Cs,Ca,Co,Cl,1,2,2,-1,1.88,1,0.74,0.8725,1.81,0.97,3.88,-1,1,0.67 +Cs2CaCrCl6,Cs,Ca,Cr,Cl,1,2,2,-1,1.88,1,0.8,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2CaCuCl6,Cs,Ca,Cu,Cl,1,2,2,-1,1.88,1,0.73,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2CaDyCl6,Cs,Ca,Dy,Cl,1,2,2,-1,1.88,1,1.07,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2CaEuCl6,Cs,Ca,Eu,Cl,1,2,2,-1,1.88,1,1.17,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2CaFeCl6,Cs,Ca,Fe,Cl,1,2,2,-1,1.88,1,0.78,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2CaGeCl6,Cs,Ca,Ge,Cl,1,2,2,-1,1.88,1,0.73,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2CaHgCl6,Cs,Ca,Hg,Cl,1,2,2,-1,1.88,1,1.02,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2CaMgCl6,Cs,Ca,Mg,Cl,1,2,2,-1,1.88,1,0.72,0.86,1.81,0.98,3.9,-1,1,0.66 +Cs2CaMnCl6,Cs,Ca,Mn,Cl,1,2,2,-1,1.88,1,0.83,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2CaNdCl6,Cs,Ca,Nd,Cl,1,2,2,-1,1.88,1,1.29,1.145,1.81,0.88,3.89,-1,1,0.67 +Cs2CaNiCl6,Cs,Ca,Ni,Cl,1,2,2,-1,1.88,1,0.69,0.845,1.81,0.98,3.92,-1,1,0.65 +Cs2CaNoCl6,Cs,Ca,No,Cl,1,2,2,-1,1.88,1,1.1,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2CaNpCl6,Cs,Ca,Np,Cl,1,2,2,-1,1.88,1,1.1,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2CaPbCl6,Cs,Ca,Pb,Cl,1,2,2,-1,1.88,1,1.19,1.095,1.81,0.9,3.83,-1,1,0.69 +Cs2CaPdCl6,Cs,Ca,Pd,Cl,1,2,2,-1,1.88,1,0.86,0.93,1.81,0.95,3.82,-1,1,0.7 +Cs2CaPtCl6,Cs,Ca,Pt,Cl,1,2,2,-1,1.88,1,0.8,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2CaRaCl6,Cs,Ca,Ra,Cl,1,2,2,-1,1.88,1,1.48,1.24,1.81,0.86,4.1,-1,1,0.57 +Cs2CaSmCl6,Cs,Ca,Sm,Cl,1,2,2,-1,1.88,1,1.22,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2CaSnCl6,Cs,Ca,Sn,Cl,1,2,2,-1,1.88,1,1.15,1.075,1.81,0.9,3.81,-1,1,0.7 +Cs2CaSrCl6,Cs,Ca,Sr,Cl,1,2,2,-1,1.88,1,1.18,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2CaTiCl6,Cs,Ca,Ti,Cl,1,2,2,-1,1.88,1,0.86,0.93,1.81,0.95,3.82,-1,1,0.7 +Cs2CaTmCl6,Cs,Ca,Tm,Cl,1,2,2,-1,1.88,1,1.03,1.015,1.81,0.92,3.79,-1,1,0.71 +Cs2CaVCl6,Cs,Ca,V,Cl,1,2,2,-1,1.88,1,0.79,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2CaYbCl6,Cs,Ca,Yb,Cl,1,2,2,-1,1.88,1,1.02,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2CaZnCl6,Cs,Ca,Zn,Cl,1,2,2,-1,1.88,1,0.74,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2CdCoCl6,Cs,Cd,Co,Cl,1,2,2,-1,1.88,0.95,0.74,0.8475,1.81,0.98,3.92,-1,1,0.66 +Cs2CdCrCl6,Cs,Cd,Cr,Cl,1,2,2,-1,1.88,0.95,0.8,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2CdCuCl6,Cs,Cd,Cu,Cl,1,2,2,-1,1.88,0.95,0.73,0.84,1.81,0.98,3.93,-1,1,0.65 +Cs2CdDyCl6,Cs,Cd,Dy,Cl,1,2,2,-1,1.88,0.95,1.07,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2CdEuCl6,Cs,Cd,Eu,Cl,1,2,2,-1,1.88,0.95,1.17,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2CdFeCl6,Cs,Cd,Fe,Cl,1,2,2,-1,1.88,0.95,0.78,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2CdGeCl6,Cs,Cd,Ge,Cl,1,2,2,-1,1.88,0.95,0.73,0.84,1.81,0.98,3.93,-1,1,0.65 +Cs2CdHgCl6,Cs,Cd,Hg,Cl,1,2,2,-1,1.88,0.95,1.02,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2CdMgCl6,Cs,Cd,Mg,Cl,1,2,2,-1,1.88,0.95,0.72,0.835,1.81,0.99,3.94,-1,1,0.65 +Cs2CdMnCl6,Cs,Cd,Mn,Cl,1,2,2,-1,1.88,0.95,0.83,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2CdNdCl6,Cs,Cd,Nd,Cl,1,2,2,-1,1.88,0.95,1.29,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2CdNiCl6,Cs,Cd,Ni,Cl,1,2,2,-1,1.88,0.95,0.69,0.82,1.81,0.99,3.97,-1,1,0.63 +Cs2CdNoCl6,Cs,Cd,No,Cl,1,2,2,-1,1.88,0.95,1.1,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2CdNpCl6,Cs,Cd,Np,Cl,1,2,2,-1,1.88,0.95,1.1,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2CdPbCl6,Cs,Cd,Pb,Cl,1,2,2,-1,1.88,0.95,1.19,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2CdPdCl6,Cs,Cd,Pd,Cl,1,2,2,-1,1.88,0.95,0.86,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2CdPtCl6,Cs,Cd,Pt,Cl,1,2,2,-1,1.88,0.95,0.8,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2CdRaCl6,Cs,Cd,Ra,Cl,1,2,2,-1,1.88,0.95,1.48,1.215,1.81,0.86,4.03,-1,1,0.6 +Cs2CdSmCl6,Cs,Cd,Sm,Cl,1,2,2,-1,1.88,0.95,1.22,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2CdSnCl6,Cs,Cd,Sn,Cl,1,2,2,-1,1.88,0.95,1.15,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2CdSrCl6,Cs,Cd,Sr,Cl,1,2,2,-1,1.88,0.95,1.18,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2CdTiCl6,Cs,Cd,Ti,Cl,1,2,2,-1,1.88,0.95,0.86,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2CdTmCl6,Cs,Cd,Tm,Cl,1,2,2,-1,1.88,0.95,1.03,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2CdVCl6,Cs,Cd,V,Cl,1,2,2,-1,1.88,0.95,0.79,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2CdYbCl6,Cs,Cd,Yb,Cl,1,2,2,-1,1.88,0.95,1.02,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2CdZnCl6,Cs,Cd,Zn,Cl,1,2,2,-1,1.88,0.95,0.74,0.845,1.81,0.98,3.92,-1,1,0.65 +Cs2CeCuCl6,Cs,Ce,Cu,Cl,1,3,1,-1,1.88,1.01,0.77,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2CeFrCl6,Cs,Ce,Fr,Cl,1,3,1,-1,1.88,1.01,1.8,1.405,1.81,0.81,4.88,-1,-1,0.24 +Cs2CeHgCl6,Cs,Ce,Hg,Cl,1,3,1,-1,1.88,1.01,1.19,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2CeKCl6,Cs,Ce,K,Cl,1,3,1,-1,1.88,1.01,1.38,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2CeLiCl6,Cs,Ce,Li,Cl,1,3,1,-1,1.88,1.01,0.76,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2CeNaCl6,Cs,Ce,Na,Cl,1,3,1,-1,1.88,1.01,1.02,1.015,1.81,0.92,3.79,-1,1,0.71 +Cs2CePdCl6,Cs,Ce,Pd,Cl,1,3,1,-1,1.88,1.01,0.59,0.8,1.81,1,4.01,-1,1,0.61 +Cs2CeRbCl6,Cs,Ce,Rb,Cl,1,3,1,-1,1.88,1.01,1.52,1.265,1.81,0.85,4.18,-1,-1,0.53 +Cs2CeTlCl6,Cs,Ce,Tl,Cl,1,3,1,-1,1.88,1.01,1.5,1.255,1.81,0.85,4.15,-1,1,0.55 +Cs2CfCuCl6,Cs,Cf,Cu,Cl,1,3,1,-1,1.88,0.95,0.77,0.86,1.81,0.98,3.9,-1,1,0.66 +Cs2CfFrCl6,Cs,Cf,Fr,Cl,1,3,1,-1,1.88,0.95,1.8,1.375,1.81,0.82,4.69,-1,-1,0.31 +Cs2CfHgCl6,Cs,Cf,Hg,Cl,1,3,1,-1,1.88,0.95,1.19,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2CfKCl6,Cs,Cf,K,Cl,1,3,1,-1,1.88,0.95,1.38,1.165,1.81,0.88,3.93,-1,1,0.65 +Cs2CfLiCl6,Cs,Cf,Li,Cl,1,3,1,-1,1.88,0.95,0.76,0.855,1.81,0.98,3.91,-1,1,0.66 +Cs2CfNaCl6,Cs,Cf,Na,Cl,1,3,1,-1,1.88,0.95,1.02,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2CfPdCl6,Cs,Cf,Pd,Cl,1,3,1,-1,1.88,0.95,0.59,0.77,1.81,1.01,4.09,-1,1,0.58 +Cs2CfRbCl6,Cs,Cf,Rb,Cl,1,3,1,-1,1.88,0.95,1.52,1.235,1.81,0.86,4.09,-1,1,0.58 +Cs2CfTlCl6,Cs,Cf,Tl,Cl,1,3,1,-1,1.88,0.95,1.5,1.225,1.81,0.86,4.06,-1,1,0.59 +Cs2CmCuCl6,Cs,Cm,Cu,Cl,1,3,1,-1,1.88,0.97,0.77,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2CmFrCl6,Cs,Cm,Fr,Cl,1,3,1,-1,1.88,0.97,1.8,1.385,1.81,0.82,4.75,-1,-1,0.28 +Cs2CmHgCl6,Cs,Cm,Hg,Cl,1,3,1,-1,1.88,0.97,1.19,1.08,1.81,0.9,3.82,-1,1,0.7 +Cs2CmKCl6,Cs,Cm,K,Cl,1,3,1,-1,1.88,0.97,1.38,1.175,1.81,0.87,3.94,-1,1,0.64 +Cs2CmLiCl6,Cs,Cm,Li,Cl,1,3,1,-1,1.88,0.97,0.76,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2CmNaCl6,Cs,Cm,Na,Cl,1,3,1,-1,1.88,0.97,1.02,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2CmPdCl6,Cs,Cm,Pd,Cl,1,3,1,-1,1.88,0.97,0.59,0.78,1.81,1.01,4.06,-1,1,0.59 +Cs2CmRbCl6,Cs,Cm,Rb,Cl,1,3,1,-1,1.88,0.97,1.52,1.245,1.81,0.85,4.12,-1,1,0.56 +Cs2CmTlCl6,Cs,Cm,Tl,Cl,1,3,1,-1,1.88,0.97,1.5,1.235,1.81,0.86,4.09,-1,1,0.58 +Cs2CoCrCl6,Cs,Co,Cr,Cl,1,2,2,-1,1.88,0.74,0.8,0.7725,1.81,1.01,4.08,-1,1,0.58 +Cs2CoCuCl6,Cs,Co,Cu,Cl,1,2,2,-1,1.88,0.74,0.73,0.7375,1.81,1.02,4.18,-1,1,0.53 +Cs2CoDyCl6,Cs,Co,Dy,Cl,1,2,2,-1,1.88,0.74,1.07,0.9075,1.81,0.96,3.84,-1,1,0.69 +Cs2CoEuCl6,Cs,Co,Eu,Cl,1,2,2,-1,1.88,0.74,1.17,0.9575,1.81,0.94,3.8,-1,1,0.71 +Cs2CoFeCl6,Cs,Co,Fe,Cl,1,2,2,-1,1.88,0.74,0.78,0.7625,1.81,1.01,4.11,-1,1,0.57 +Cs2CoFrCl6,Cs,Co,Fr,Cl,1,3,1,-1,1.88,0.61,1.8,1.205,1.81,0.87,4.01,-1,1,0.61 +Cs2CoGeCl6,Cs,Co,Ge,Cl,1,2,2,-1,1.88,0.74,0.73,0.7375,1.81,1.02,4.18,-1,1,0.53 +Cs2CoHgCl6,Cs,Co,Hg,Cl,1,2,2,-1,1.88,0.74,1.02,0.8825,1.81,0.97,3.87,-1,1,0.68 +Cs2CoKCl6,Cs,Co,K,Cl,1,3,1,-1,1.88,0.61,1.38,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2CoLiCl6,Cs,Co,Li,Cl,1,3,1,-1,1.88,0.61,0.76,0.685,1.81,1.05,4.36,-1,-1,0.45 +Cs2CoMgCl6,Cs,Co,Mg,Cl,1,2,2,-1,1.88,0.74,0.72,0.7325,1.81,1.03,4.19,-1,-1,0.53 +Cs2CoMnCl6,Cs,Co,Mn,Cl,1,2,2,-1,1.88,0.74,0.83,0.7875,1.81,1,4.04,-1,1,0.6 +Cs2CoNaCl6,Cs,Co,Na,Cl,1,3,1,-1,1.88,0.61,1.02,0.815,1.81,0.99,3.98,-1,1,0.63 +Cs2CoNdCl6,Cs,Co,Nd,Cl,1,2,2,-1,1.88,0.74,1.29,1.0175,1.81,0.92,3.79,-1,1,0.71 +Cs2CoNiCl6,Cs,Co,Ni,Cl,1,2,2,-1,1.88,0.74,0.69,0.7175,1.81,1.03,4.24,-1,-1,0.5 +Cs2CoNoCl6,Cs,Co,No,Cl,1,2,2,-1,1.88,0.74,1.1,0.9225,1.81,0.95,3.82,-1,1,0.7 +Cs2CoNpCl6,Cs,Co,Np,Cl,1,2,2,-1,1.88,0.74,1.1,0.9225,1.81,0.95,3.82,-1,1,0.7 +Cs2CoPbCl6,Cs,Co,Pb,Cl,1,2,2,-1,1.88,0.74,1.19,0.9675,1.81,0.94,3.8,-1,1,0.71 +Cs2CoPdCl6,Cs,Co,Pd,Cl,1,3,1,-1,1.88,0.61,0.59,0.6,1.81,1.08,4.76,-1,-1,0.28 +Cs2CoPtCl6,Cs,Co,Pt,Cl,1,2,2,-1,1.88,0.74,0.8,0.7725,1.81,1.01,4.08,-1,1,0.58 +Cs2CoRaCl6,Cs,Co,Ra,Cl,1,2,2,-1,1.88,0.74,1.48,1.1125,1.81,0.89,3.85,-1,1,0.69 +Cs2CoRbCl6,Cs,Co,Rb,Cl,1,3,1,-1,1.88,0.61,1.52,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2CoSmCl6,Cs,Co,Sm,Cl,1,2,2,-1,1.88,0.74,1.22,0.9825,1.81,0.93,3.79,-1,1,0.71 +Cs2CoSnCl6,Cs,Co,Sn,Cl,1,2,2,-1,1.88,0.74,1.15,0.9475,1.81,0.95,3.81,-1,1,0.7 +Cs2CoSrCl6,Cs,Co,Sr,Cl,1,2,2,-1,1.88,0.74,1.18,0.9625,1.81,0.94,3.8,-1,1,0.71 +Cs2CoTiCl6,Cs,Co,Ti,Cl,1,2,2,-1,1.88,0.74,0.86,0.8025,1.81,1,4.01,-1,1,0.62 +Cs2CoTlCl6,Cs,Co,Tl,Cl,1,3,1,-1,1.88,0.61,1.5,1.055,1.81,0.91,3.8,-1,1,0.71 +Cs2CoTmCl6,Cs,Co,Tm,Cl,1,2,2,-1,1.88,0.74,1.03,0.8875,1.81,0.97,3.86,-1,1,0.68 +Cs2CoVCl6,Cs,Co,V,Cl,1,2,2,-1,1.88,0.74,0.79,0.7675,1.81,1.01,4.09,-1,1,0.58 +Cs2CoYbCl6,Cs,Co,Yb,Cl,1,2,2,-1,1.88,0.74,1.02,0.8825,1.81,0.97,3.87,-1,1,0.68 +Cs2CoZnCl6,Cs,Co,Zn,Cl,1,2,2,-1,1.88,0.74,0.74,0.7425,1.81,1.02,4.16,-1,1,0.54 +Cs2CrCuCl6,Cs,Cr,Cu,Cl,1,3,1,-1,1.88,0.62,0.77,0.6925,1.81,1.04,4.33,-1,-1,0.46 +Cs2CrDyCl6,Cs,Cr,Dy,Cl,1,2,2,-1,1.88,0.8,1.07,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2CrEuCl6,Cs,Cr,Eu,Cl,1,2,2,-1,1.88,0.8,1.17,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2CrFeCl6,Cs,Cr,Fe,Cl,1,2,2,-1,1.88,0.8,0.78,0.79,1.81,1,4.04,-1,1,0.6 +Cs2CrFrCl6,Cs,Cr,Fr,Cl,1,3,1,-1,1.88,0.62,1.8,1.2075,1.81,0.86,4.02,-1,1,0.61 +Cs2CrGeCl6,Cs,Cr,Ge,Cl,1,2,2,-1,1.88,0.8,0.73,0.765,1.81,1.01,4.1,-1,1,0.57 +Cs2CrHgCl6,Cs,Cr,Hg,Cl,1,3,1,-1,1.88,0.62,1.19,0.9025,1.81,0.96,3.84,-1,1,0.69 +Cs2CrKCl6,Cs,Cr,K,Cl,1,3,1,-1,1.88,0.62,1.38,0.9975,1.81,0.93,3.79,-1,1,0.71 +Cs2CrLiCl6,Cs,Cr,Li,Cl,1,3,1,-1,1.88,0.62,0.76,0.6875,1.81,1.04,4.35,-1,-1,0.45 +Cs2CrMgCl6,Cs,Cr,Mg,Cl,1,2,2,-1,1.88,0.8,0.72,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2CrMnCl6,Cs,Cr,Mn,Cl,1,2,2,-1,1.88,0.8,0.83,0.815,1.81,0.99,3.98,-1,1,0.63 +Cs2CrNaCl6,Cs,Cr,Na,Cl,1,3,1,-1,1.88,0.62,1.02,0.8175,1.81,0.99,3.98,-1,1,0.63 +Cs2CrNdCl6,Cs,Cr,Nd,Cl,1,2,2,-1,1.88,0.8,1.29,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2CrNiCl6,Cs,Cr,Ni,Cl,1,2,2,-1,1.88,0.8,0.69,0.745,1.81,1.02,4.16,-1,1,0.55 +Cs2CrNoCl6,Cs,Cr,No,Cl,1,2,2,-1,1.88,0.8,1.1,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2CrNpCl6,Cs,Cr,Np,Cl,1,2,2,-1,1.88,0.8,1.1,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2CrPbCl6,Cs,Cr,Pb,Cl,1,2,2,-1,1.88,0.8,1.19,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2CrPdCl6,Cs,Cr,Pd,Cl,1,3,1,-1,1.88,0.62,0.59,0.6025,1.81,1.08,4.75,-1,-1,0.29 +Cs2CrPtCl6,Cs,Cr,Pt,Cl,1,2,2,-1,1.88,0.8,0.8,0.8,1.81,1,4.01,-1,1,0.61 +Cs2CrRaCl6,Cs,Cr,Ra,Cl,1,2,2,-1,1.88,0.8,1.48,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2CrRbCl6,Cs,Cr,Rb,Cl,1,3,1,-1,1.88,0.62,1.52,1.0675,1.81,0.91,3.81,-1,1,0.7 +Cs2CrSmCl6,Cs,Cr,Sm,Cl,1,2,2,-1,1.88,0.8,1.22,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2CrSnCl6,Cs,Cr,Sn,Cl,1,2,2,-1,1.88,0.8,1.15,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2CrSrCl6,Cs,Cr,Sr,Cl,1,2,2,-1,1.88,0.8,1.18,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2CrTiCl6,Cs,Cr,Ti,Cl,1,2,2,-1,1.88,0.8,0.86,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2CrTlCl6,Cs,Cr,Tl,Cl,1,3,1,-1,1.88,0.62,1.5,1.0575,1.81,0.91,3.8,-1,1,0.71 +Cs2CrTmCl6,Cs,Cr,Tm,Cl,1,2,2,-1,1.88,0.8,1.03,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2CrVCl6,Cs,Cr,V,Cl,1,2,2,-1,1.88,0.8,0.79,0.795,1.81,1,4.02,-1,1,0.61 +Cs2CrYbCl6,Cs,Cr,Yb,Cl,1,2,2,-1,1.88,0.8,1.02,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2CrZnCl6,Cs,Cr,Zn,Cl,1,2,2,-1,1.88,0.8,0.74,0.77,1.81,1.01,4.09,-1,1,0.58 +Cs2CuDyCl6,Cs,Cu,Dy,Cl,1,1,3,-1,1.88,0.77,0.91,0.841,1.81,0.98,3.93,-1,1,0.65 +Cs2CuErCl6,Cs,Cu,Er,Cl,1,1,3,-1,1.88,0.77,0.89,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2CuEuCl6,Cs,Cu,Eu,Cl,1,1,3,-1,1.88,0.77,0.95,0.8585,1.81,0.98,3.9,-1,1,0.66 +Cs2CuFeCl6,Cs,Cu,Fe,Cl,1,2,2,-1,1.88,0.73,0.78,0.755,1.81,1.02,4.13,-1,1,0.56 +Cs2CuFrCl6,Cs,Cu,Fr,Cl,1,3,1,-1,1.88,0.54,1.8,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2CuGaCl6,Cs,Cu,Ga,Cl,1,1,3,-1,1.88,0.77,0.62,0.695,1.81,1.04,4.32,-1,-1,0.47 +Cs2CuGdCl6,Cs,Cu,Gd,Cl,1,1,3,-1,1.88,0.77,0.94,0.854,1.81,0.98,3.91,-1,1,0.66 +Cs2CuGeCl6,Cs,Cu,Ge,Cl,1,2,2,-1,1.88,0.73,0.73,0.73,1.81,1.03,4.2,-1,-1,0.52 +Cs2CuHgCl6,Cs,Cu,Hg,Cl,1,2,2,-1,1.88,0.73,1.02,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2CuHoCl6,Cs,Cu,Ho,Cl,1,1,3,-1,1.88,0.77,0.9,0.8355,1.81,0.99,3.94,-1,1,0.65 +Cs2CuInCl6,Cs,Cu,In,Cl,1,1,3,-1,1.88,0.77,0.8,0.785,1.81,1.01,4.05,-1,1,0.6 +Cs2CuIrCl6,Cs,Cu,Ir,Cl,1,1,3,-1,1.88,0.77,0.68,0.725,1.81,1.03,4.22,-1,-1,0.52 +Cs2CuKCl6,Cs,Cu,K,Cl,1,3,1,-1,1.88,0.54,1.38,0.96,1.81,0.94,3.8,-1,1,0.71 +Cs2CuLaCl6,Cs,Cu,La,Cl,1,1,3,-1,1.88,0.77,1.03,0.901,1.81,0.96,3.85,-1,1,0.69 +Cs2CuLiCl6,Cs,Cu,Li,Cl,1,3,1,-1,1.88,0.54,0.76,0.65,1.81,1.06,4.51,-1,-1,0.38 +Cs2CuLuCl6,Cs,Cu,Lu,Cl,1,1,3,-1,1.88,0.77,0.86,0.8155,1.81,0.99,3.98,-1,1,0.63 +Cs2CuMgCl6,Cs,Cu,Mg,Cl,1,2,2,-1,1.88,0.73,0.72,0.725,1.81,1.03,4.22,-1,-1,0.52 +Cs2CuMnCl6,Cs,Cu,Mn,Cl,1,1,3,-1,1.88,0.77,0.64,0.7075,1.81,1.04,4.28,-1,-1,0.49 +Cs2CuMoCl6,Cs,Cu,Mo,Cl,1,1,3,-1,1.88,0.77,0.69,0.73,1.81,1.03,4.2,-1,-1,0.52 +Cs2CuNCl6,Cs,Cu,N,Cl,1,1,3,-1,1.88,0.77,0.16,0.465,1.81,1.15,5.79,-1,-1,0.07 +Cs2CuNaCl6,Cs,Cu,Na,Cl,1,3,1,-1,1.88,0.54,1.02,0.78,1.81,1.01,4.06,-1,1,0.59 +Cs2CuNbCl6,Cs,Cu,Nb,Cl,1,1,3,-1,1.88,0.77,0.72,0.745,1.81,1.02,4.16,-1,1,0.55 +Cs2CuNdCl6,Cs,Cu,Nd,Cl,1,1,3,-1,1.88,0.77,0.98,0.8765,1.81,0.97,3.88,-1,1,0.67 +Cs2CuNiCl6,Cs,Cu,Ni,Cl,1,2,2,-1,1.88,0.73,0.69,0.71,1.81,1.04,4.27,-1,-1,0.49 +Cs2CuNoCl6,Cs,Cu,No,Cl,1,2,2,-1,1.88,0.73,1.1,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2CuNpCl6,Cs,Cu,Np,Cl,1,1,3,-1,1.88,0.77,1.01,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2CuPCl6,Cs,Cu,P,Cl,1,1,3,-1,1.88,0.77,0.44,0.605,1.81,1.08,4.73,-1,-1,0.29 +Cs2CuPaCl6,Cs,Cu,Pa,Cl,1,1,3,-1,1.88,0.77,1.04,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2CuPbCl6,Cs,Cu,Pb,Cl,1,2,2,-1,1.88,0.73,1.19,0.96,1.81,0.94,3.8,-1,1,0.71 +Cs2CuPdCl6,Cs,Cu,Pd,Cl,1,3,1,-1,1.88,0.54,0.59,0.565,1.81,1.1,4.97,-1,-1,0.21 +Cs2CuPmCl6,Cs,Cu,Pm,Cl,1,1,3,-1,1.88,0.77,0.97,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2CuPrCl6,Cs,Cu,Pr,Cl,1,1,3,-1,1.88,0.77,0.99,0.88,1.81,0.97,3.87,-1,1,0.68 +Cs2CuPtCl6,Cs,Cu,Pt,Cl,1,2,2,-1,1.88,0.73,0.8,0.765,1.81,1.01,4.1,-1,1,0.57 +Cs2CuPuCl6,Cs,Cu,Pu,Cl,1,1,3,-1,1.88,0.77,1,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2CuRaCl6,Cs,Cu,Ra,Cl,1,2,2,-1,1.88,0.73,1.48,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2CuRbCl6,Cs,Cu,Rb,Cl,1,3,1,-1,1.88,0.54,1.52,1.03,1.81,0.92,3.79,-1,1,0.71 +Cs2CuRhCl6,Cs,Cu,Rh,Cl,1,1,3,-1,1.88,0.77,0.66,0.7175,1.81,1.03,4.24,-1,-1,0.5 +Cs2CuRuCl6,Cs,Cu,Ru,Cl,1,1,3,-1,1.88,0.77,0.68,0.725,1.81,1.03,4.22,-1,-1,0.52 +Cs2CuSbCl6,Cs,Cu,Sb,Cl,1,1,3,-1,1.88,0.77,0.76,0.765,1.81,1.01,4.1,-1,1,0.57 +Cs2CuScCl6,Cs,Cu,Sc,Cl,1,1,3,-1,1.88,0.77,0.74,0.7575,1.81,1.02,4.12,-1,1,0.56 +Cs2CuSmCl6,Cs,Cu,Sm,Cl,1,1,3,-1,1.88,0.77,0.96,0.864,1.81,0.98,3.89,-1,1,0.67 +Cs2CuSnCl6,Cs,Cu,Sn,Cl,1,2,2,-1,1.88,0.73,1.15,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2CuSrCl6,Cs,Cu,Sr,Cl,1,2,2,-1,1.88,0.73,1.18,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2CuTaCl6,Cs,Cu,Ta,Cl,1,1,3,-1,1.88,0.77,0.72,0.745,1.81,1.02,4.16,-1,1,0.55 +Cs2CuTbCl6,Cs,Cu,Tb,Cl,1,1,3,-1,1.88,0.77,0.92,0.8465,1.81,0.98,3.92,-1,1,0.65 +Cs2CuTiCl6,Cs,Cu,Ti,Cl,1,1,3,-1,1.88,0.77,0.67,0.72,1.81,1.03,4.23,-1,-1,0.51 +Cs2CuTlCl6,Cs,Cu,Tl,Cl,1,1,3,-1,1.88,0.77,0.88,0.8275,1.81,0.99,3.96,-1,1,0.64 +Cs2CuTmCl6,Cs,Cu,Tm,Cl,1,1,3,-1,1.88,0.77,0.88,0.825,1.81,0.99,3.96,-1,1,0.64 +Cs2CuUCl6,Cs,Cu,U,Cl,1,1,3,-1,1.88,0.77,1.02,0.8975,1.81,0.96,3.85,-1,1,0.69 +Cs2CuVCl6,Cs,Cu,V,Cl,1,1,3,-1,1.88,0.77,0.64,0.705,1.81,1.04,4.29,-1,-1,0.48 +Cs2CuYCl6,Cs,Cu,Y,Cl,1,1,3,-1,1.88,0.77,0.9,0.835,1.81,0.99,3.94,-1,1,0.65 +Cs2CuYbCl6,Cs,Cu,Yb,Cl,1,1,3,-1,1.88,0.77,0.87,0.819,1.81,0.99,3.97,-1,1,0.63 +Cs2CuZnCl6,Cs,Cu,Zn,Cl,1,2,2,-1,1.88,0.73,0.74,0.735,1.81,1.03,4.19,-1,-1,0.53 +Cs2DyEuCl6,Cs,Dy,Eu,Cl,1,2,2,-1,1.88,1.07,1.17,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2DyFeCl6,Cs,Dy,Fe,Cl,1,2,2,-1,1.88,1.07,0.78,0.925,1.81,0.95,3.82,-1,1,0.7 +Cs2DyFrCl6,Cs,Dy,Fr,Cl,1,3,1,-1,1.88,0.91,1.8,1.356,1.81,0.82,4.58,-1,-1,0.35 +Cs2DyGeCl6,Cs,Dy,Ge,Cl,1,2,2,-1,1.88,1.07,0.73,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2DyHgCl6,Cs,Dy,Hg,Cl,1,3,1,-1,1.88,0.91,1.19,1.051,1.81,0.91,3.8,-1,1,0.71 +Cs2DyKCl6,Cs,Dy,K,Cl,1,3,1,-1,1.88,0.91,1.38,1.146,1.81,0.88,3.89,-1,1,0.67 +Cs2DyLiCl6,Cs,Dy,Li,Cl,1,3,1,-1,1.88,0.91,0.76,0.836,1.81,0.99,3.94,-1,1,0.65 +Cs2DyMgCl6,Cs,Dy,Mg,Cl,1,2,2,-1,1.88,1.07,0.72,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2DyMnCl6,Cs,Dy,Mn,Cl,1,2,2,-1,1.88,1.07,0.83,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2DyNaCl6,Cs,Dy,Na,Cl,1,3,1,-1,1.88,0.91,1.02,0.966,1.81,0.94,3.8,-1,1,0.71 +Cs2DyNdCl6,Cs,Dy,Nd,Cl,1,2,2,-1,1.88,1.07,1.29,1.18,1.81,0.87,3.95,-1,1,0.64 +Cs2DyNiCl6,Cs,Dy,Ni,Cl,1,2,2,-1,1.88,1.07,0.69,0.88,1.81,0.97,3.87,-1,1,0.68 +Cs2DyNoCl6,Cs,Dy,No,Cl,1,2,2,-1,1.88,1.07,1.1,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2DyNpCl6,Cs,Dy,Np,Cl,1,2,2,-1,1.88,1.07,1.1,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2DyPbCl6,Cs,Dy,Pb,Cl,1,2,2,-1,1.88,1.07,1.19,1.13,1.81,0.89,3.87,-1,1,0.68 +Cs2DyPdCl6,Cs,Dy,Pd,Cl,1,3,1,-1,1.88,0.91,0.59,0.751,1.81,1.02,4.14,-1,1,0.55 +Cs2DyPtCl6,Cs,Dy,Pt,Cl,1,2,2,-1,1.88,1.07,0.8,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2DyRaCl6,Cs,Dy,Ra,Cl,1,2,2,-1,1.88,1.07,1.48,1.275,1.81,0.85,4.22,-1,-1,0.52 +Cs2DyRbCl6,Cs,Dy,Rb,Cl,1,3,1,-1,1.88,0.91,1.52,1.216,1.81,0.86,4.04,-1,1,0.6 +Cs2DySmCl6,Cs,Dy,Sm,Cl,1,2,2,-1,1.88,1.07,1.22,1.145,1.81,0.88,3.89,-1,1,0.67 +Cs2DySnCl6,Cs,Dy,Sn,Cl,1,2,2,-1,1.88,1.07,1.15,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2DySrCl6,Cs,Dy,Sr,Cl,1,2,2,-1,1.88,1.07,1.18,1.125,1.81,0.89,3.86,-1,1,0.68 +Cs2DyTiCl6,Cs,Dy,Ti,Cl,1,2,2,-1,1.88,1.07,0.86,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2DyTlCl6,Cs,Dy,Tl,Cl,1,3,1,-1,1.88,0.91,1.5,1.206,1.81,0.87,4.01,-1,1,0.61 +Cs2DyTmCl6,Cs,Dy,Tm,Cl,1,2,2,-1,1.88,1.07,1.03,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2DyVCl6,Cs,Dy,V,Cl,1,2,2,-1,1.88,1.07,0.79,0.93,1.81,0.95,3.82,-1,1,0.7 +Cs2DyYbCl6,Cs,Dy,Yb,Cl,1,2,2,-1,1.88,1.07,1.02,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2DyZnCl6,Cs,Dy,Zn,Cl,1,2,2,-1,1.88,1.07,0.74,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2ErFrCl6,Cs,Er,Fr,Cl,1,3,1,-1,1.88,0.89,1.8,1.345,1.81,0.83,4.52,-1,-1,0.38 +Cs2ErHgCl6,Cs,Er,Hg,Cl,1,3,1,-1,1.88,0.89,1.19,1.04,1.81,0.92,3.79,-1,1,0.71 +Cs2ErKCl6,Cs,Er,K,Cl,1,3,1,-1,1.88,0.89,1.38,1.135,1.81,0.89,3.88,-1,1,0.67 +Cs2ErLiCl6,Cs,Er,Li,Cl,1,3,1,-1,1.88,0.89,0.76,0.825,1.81,0.99,3.96,-1,1,0.64 +Cs2ErNaCl6,Cs,Er,Na,Cl,1,3,1,-1,1.88,0.89,1.02,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2ErPdCl6,Cs,Er,Pd,Cl,1,3,1,-1,1.88,0.89,0.59,0.74,1.81,1.02,4.17,-1,1,0.54 +Cs2ErRbCl6,Cs,Er,Rb,Cl,1,3,1,-1,1.88,0.89,1.52,1.205,1.81,0.87,4.01,-1,1,0.61 +Cs2ErTlCl6,Cs,Er,Tl,Cl,1,3,1,-1,1.88,0.89,1.5,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2EuFeCl6,Cs,Eu,Fe,Cl,1,2,2,-1,1.88,1.17,0.78,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2EuFrCl6,Cs,Eu,Fr,Cl,1,3,1,-1,1.88,0.95,1.8,1.3735,1.81,0.82,4.68,-1,-1,0.31 +Cs2EuGeCl6,Cs,Eu,Ge,Cl,1,2,2,-1,1.88,1.17,0.73,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2EuHgCl6,Cs,Eu,Hg,Cl,1,3,1,-1,1.88,0.95,1.19,1.0685,1.81,0.91,3.81,-1,1,0.7 +Cs2EuKCl6,Cs,Eu,K,Cl,1,3,1,-1,1.88,0.95,1.38,1.1635,1.81,0.88,3.92,-1,1,0.65 +Cs2EuLiCl6,Cs,Eu,Li,Cl,1,3,1,-1,1.88,0.95,0.76,0.8535,1.81,0.98,3.91,-1,1,0.66 +Cs2EuMgCl6,Cs,Eu,Mg,Cl,1,2,2,-1,1.88,1.17,0.72,0.945,1.81,0.95,3.81,-1,1,0.7 +Cs2EuMnCl6,Cs,Eu,Mn,Cl,1,2,2,-1,1.88,1.17,0.83,1,1.81,0.93,3.79,-1,1,0.71 +Cs2EuNaCl6,Cs,Eu,Na,Cl,1,3,1,-1,1.88,0.95,1.02,0.9835,1.81,0.93,3.79,-1,1,0.71 +Cs2EuNdCl6,Cs,Eu,Nd,Cl,1,2,2,-1,1.88,1.17,1.29,1.23,1.81,0.86,4.07,-1,1,0.58 +Cs2EuNiCl6,Cs,Eu,Ni,Cl,1,2,2,-1,1.88,1.17,0.69,0.93,1.81,0.95,3.82,-1,1,0.7 +Cs2EuNoCl6,Cs,Eu,No,Cl,1,2,2,-1,1.88,1.17,1.1,1.135,1.81,0.89,3.88,-1,1,0.67 +Cs2EuNpCl6,Cs,Eu,Np,Cl,1,2,2,-1,1.88,1.17,1.1,1.135,1.81,0.89,3.88,-1,1,0.67 +Cs2EuPbCl6,Cs,Eu,Pb,Cl,1,2,2,-1,1.88,1.17,1.19,1.18,1.81,0.87,3.95,-1,1,0.64 +Cs2EuPdCl6,Cs,Eu,Pd,Cl,1,3,1,-1,1.88,0.95,0.59,0.7685,1.81,1.01,4.09,-1,1,0.58 +Cs2EuPtCl6,Cs,Eu,Pt,Cl,1,2,2,-1,1.88,1.17,0.8,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2EuRaCl6,Cs,Eu,Ra,Cl,1,2,2,-1,1.88,1.17,1.48,1.325,1.81,0.83,4.42,-1,-1,0.42 +Cs2EuRbCl6,Cs,Eu,Rb,Cl,1,3,1,-1,1.88,0.95,1.52,1.2335,1.81,0.86,4.08,-1,1,0.58 +Cs2EuSmCl6,Cs,Eu,Sm,Cl,1,2,2,-1,1.88,1.17,1.22,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2EuSnCl6,Cs,Eu,Sn,Cl,1,2,2,-1,1.88,1.17,1.15,1.16,1.81,0.88,3.92,-1,1,0.66 +Cs2EuSrCl6,Cs,Eu,Sr,Cl,1,2,2,-1,1.88,1.17,1.18,1.175,1.81,0.87,3.94,-1,1,0.64 +Cs2EuTiCl6,Cs,Eu,Ti,Cl,1,2,2,-1,1.88,1.17,0.86,1.015,1.81,0.92,3.79,-1,1,0.71 +Cs2EuTlCl6,Cs,Eu,Tl,Cl,1,3,1,-1,1.88,0.95,1.5,1.2235,1.81,0.86,4.06,-1,1,0.59 +Cs2EuTmCl6,Cs,Eu,Tm,Cl,1,2,2,-1,1.88,1.17,1.03,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2EuVCl6,Cs,Eu,V,Cl,1,2,2,-1,1.88,1.17,0.79,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2EuYbCl6,Cs,Eu,Yb,Cl,1,2,2,-1,1.88,1.17,1.02,1.095,1.81,0.9,3.83,-1,1,0.69 +Cs2EuZnCl6,Cs,Eu,Zn,Cl,1,2,2,-1,1.88,1.17,0.74,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2FeFrCl6,Cs,Fe,Fr,Cl,1,3,1,-1,1.88,0.64,1.8,1.2225,1.81,0.86,4.05,-1,1,0.59 +Cs2FeGeCl6,Cs,Fe,Ge,Cl,1,2,2,-1,1.88,0.78,0.73,0.755,1.81,1.02,4.13,-1,1,0.56 +Cs2FeHgCl6,Cs,Fe,Hg,Cl,1,2,2,-1,1.88,0.78,1.02,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2FeKCl6,Cs,Fe,K,Cl,1,3,1,-1,1.88,0.64,1.38,1.0125,1.81,0.92,3.79,-1,1,0.71 +Cs2FeLiCl6,Cs,Fe,Li,Cl,1,3,1,-1,1.88,0.64,0.76,0.7025,1.81,1.04,4.3,-1,-1,0.48 +Cs2FeMgCl6,Cs,Fe,Mg,Cl,1,2,2,-1,1.88,0.78,0.72,0.75,1.81,1.02,4.14,-1,1,0.55 +Cs2FeMnCl6,Cs,Fe,Mn,Cl,1,2,2,-1,1.88,0.78,0.83,0.805,1.81,1,4,-1,1,0.62 +Cs2FeNaCl6,Cs,Fe,Na,Cl,1,3,1,-1,1.88,0.64,1.02,0.8325,1.81,0.99,3.95,-1,1,0.64 +Cs2FeNdCl6,Cs,Fe,Nd,Cl,1,2,2,-1,1.88,0.78,1.29,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2FeNiCl6,Cs,Fe,Ni,Cl,1,2,2,-1,1.88,0.78,0.69,0.735,1.81,1.03,4.19,-1,-1,0.53 +Cs2FeNoCl6,Cs,Fe,No,Cl,1,2,2,-1,1.88,0.78,1.1,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2FeNpCl6,Cs,Fe,Np,Cl,1,2,2,-1,1.88,0.78,1.1,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2FePbCl6,Cs,Fe,Pb,Cl,1,2,2,-1,1.88,0.78,1.19,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2FePdCl6,Cs,Fe,Pd,Cl,1,3,1,-1,1.88,0.64,0.59,0.6175,1.81,1.07,4.67,-1,-1,0.32 +Cs2FePtCl6,Cs,Fe,Pt,Cl,1,2,2,-1,1.88,0.78,0.8,0.79,1.81,1,4.04,-1,1,0.6 +Cs2FeRaCl6,Cs,Fe,Ra,Cl,1,2,2,-1,1.88,0.78,1.48,1.13,1.81,0.89,3.87,-1,1,0.68 +Cs2FeRbCl6,Cs,Fe,Rb,Cl,1,3,1,-1,1.88,0.64,1.52,1.0825,1.81,0.9,3.82,-1,1,0.7 +Cs2FeSmCl6,Cs,Fe,Sm,Cl,1,2,2,-1,1.88,0.78,1.22,1,1.81,0.93,3.79,-1,1,0.71 +Cs2FeSnCl6,Cs,Fe,Sn,Cl,1,2,2,-1,1.88,0.78,1.15,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2FeSrCl6,Cs,Fe,Sr,Cl,1,2,2,-1,1.88,0.78,1.18,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2FeTiCl6,Cs,Fe,Ti,Cl,1,2,2,-1,1.88,0.78,0.86,0.82,1.81,0.99,3.97,-1,1,0.63 +Cs2FeTlCl6,Cs,Fe,Tl,Cl,1,3,1,-1,1.88,0.64,1.5,1.0725,1.81,0.91,3.81,-1,1,0.7 +Cs2FeTmCl6,Cs,Fe,Tm,Cl,1,2,2,-1,1.88,0.78,1.03,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2FeVCl6,Cs,Fe,V,Cl,1,2,2,-1,1.88,0.78,0.79,0.785,1.81,1.01,4.05,-1,1,0.6 +Cs2FeYbCl6,Cs,Fe,Yb,Cl,1,2,2,-1,1.88,0.78,1.02,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2FeZnCl6,Cs,Fe,Zn,Cl,1,2,2,-1,1.88,0.78,0.74,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2FrGaCl6,Cs,Fr,Ga,Cl,1,1,3,-1,1.88,1.8,0.62,1.21,1.81,0.86,4.02,-1,1,0.61 +Cs2FrGdCl6,Cs,Fr,Gd,Cl,1,1,3,-1,1.88,1.8,0.94,1.369,1.81,0.82,4.65,-1,-1,0.32 +Cs2FrHoCl6,Cs,Fr,Ho,Cl,1,1,3,-1,1.88,1.8,0.9,1.3505,1.81,0.83,4.55,-1,-1,0.36 +Cs2FrInCl6,Cs,Fr,In,Cl,1,1,3,-1,1.88,1.8,0.8,1.3,1.81,0.84,4.31,-1,-1,0.47 +Cs2FrIrCl6,Cs,Fr,Ir,Cl,1,1,3,-1,1.88,1.8,0.68,1.24,1.81,0.86,4.1,-1,1,0.57 +Cs2FrLaCl6,Cs,Fr,La,Cl,1,1,3,-1,1.88,1.8,1.03,1.416,1.81,0.81,4.96,-1,-1,0.22 +Cs2FrLuCl6,Cs,Fr,Lu,Cl,1,1,3,-1,1.88,1.8,0.86,1.3305,1.81,0.83,4.45,-1,-1,0.41 +Cs2FrMnCl6,Cs,Fr,Mn,Cl,1,1,3,-1,1.88,1.8,0.64,1.2225,1.81,0.86,4.05,-1,1,0.59 +Cs2FrMoCl6,Cs,Fr,Mo,Cl,1,1,3,-1,1.88,1.8,0.69,1.245,1.81,0.85,4.12,-1,1,0.56 +Cs2FrNCl6,Cs,Fr,N,Cl,1,1,3,-1,1.88,1.8,0.16,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2FrNbCl6,Cs,Fr,Nb,Cl,1,1,3,-1,1.88,1.8,0.72,1.26,1.81,0.85,4.17,-1,1,0.54 +Cs2FrNdCl6,Cs,Fr,Nd,Cl,1,1,3,-1,1.88,1.8,0.98,1.3915,1.81,0.82,4.79,-1,-1,0.27 +Cs2FrNiCl6,Cs,Fr,Ni,Cl,1,1,3,-1,1.88,1.8,0.6,1.2,1.81,0.87,4,-1,1,0.62 +Cs2FrNpCl6,Cs,Fr,Np,Cl,1,1,3,-1,1.88,1.8,1.01,1.405,1.81,0.81,4.88,-1,-1,0.24 +Cs2FrPCl6,Cs,Fr,P,Cl,1,1,3,-1,1.88,1.8,0.44,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2FrPaCl6,Cs,Fr,Pa,Cl,1,1,3,-1,1.88,1.8,1.04,1.42,1.81,0.81,4.99,-1,-1,0.21 +Cs2FrPdCl6,Cs,Fr,Pd,Cl,1,1,3,-1,1.88,1.8,0.76,1.28,1.81,0.84,4.23,-1,-1,0.51 +Cs2FrPmCl6,Cs,Fr,Pm,Cl,1,1,3,-1,1.88,1.8,0.97,1.385,1.81,0.82,4.75,-1,-1,0.28 +Cs2FrPrCl6,Cs,Fr,Pr,Cl,1,1,3,-1,1.88,1.8,0.99,1.395,1.81,0.81,4.81,-1,-1,0.26 +Cs2FrPuCl6,Cs,Fr,Pu,Cl,1,1,3,-1,1.88,1.8,1,1.4,1.81,0.81,4.85,-1,-1,0.25 +Cs2FrRhCl6,Cs,Fr,Rh,Cl,1,1,3,-1,1.88,1.8,0.66,1.2325,1.81,0.86,4.08,-1,1,0.58 +Cs2FrRuCl6,Cs,Fr,Ru,Cl,1,1,3,-1,1.88,1.8,0.68,1.24,1.81,0.86,4.1,-1,1,0.57 +Cs2FrSbCl6,Cs,Fr,Sb,Cl,1,1,3,-1,1.88,1.8,0.76,1.28,1.81,0.84,4.23,-1,-1,0.51 +Cs2FrScCl6,Cs,Fr,Sc,Cl,1,1,3,-1,1.88,1.8,0.74,1.2725,1.81,0.85,4.21,-1,-1,0.52 +Cs2FrSmCl6,Cs,Fr,Sm,Cl,1,1,3,-1,1.88,1.8,0.96,1.379,1.81,0.82,4.71,-1,-1,0.3 +Cs2FrTaCl6,Cs,Fr,Ta,Cl,1,1,3,-1,1.88,1.8,0.72,1.26,1.81,0.85,4.17,-1,1,0.54 +Cs2FrTbCl6,Cs,Fr,Tb,Cl,1,1,3,-1,1.88,1.8,0.92,1.3615,1.81,0.82,4.61,-1,-1,0.34 +Cs2FrTiCl6,Cs,Fr,Ti,Cl,1,1,3,-1,1.88,1.8,0.67,1.235,1.81,0.86,4.09,-1,1,0.58 +Cs2FrTlCl6,Cs,Fr,Tl,Cl,1,1,3,-1,1.88,1.8,0.88,1.3425,1.81,0.83,4.51,-1,-1,0.38 +Cs2FrTmCl6,Cs,Fr,Tm,Cl,1,1,3,-1,1.88,1.8,0.88,1.34,1.81,0.83,4.49,-1,-1,0.39 +Cs2FrUCl6,Cs,Fr,U,Cl,1,1,3,-1,1.88,1.8,1.02,1.4125,1.81,0.81,4.94,-1,-1,0.22 +Cs2FrVCl6,Cs,Fr,V,Cl,1,1,3,-1,1.88,1.8,0.64,1.22,1.81,0.86,4.05,-1,1,0.6 +Cs2FrYCl6,Cs,Fr,Y,Cl,1,1,3,-1,1.88,1.8,0.9,1.35,1.81,0.83,4.55,-1,-1,0.36 +Cs2FrYbCl6,Cs,Fr,Yb,Cl,1,1,3,-1,1.88,1.8,0.87,1.334,1.81,0.83,4.46,-1,-1,0.4 +Cs2GaHgCl6,Cs,Ga,Hg,Cl,1,3,1,-1,1.88,0.62,1.19,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2GaKCl6,Cs,Ga,K,Cl,1,3,1,-1,1.88,0.62,1.38,1,1.81,0.93,3.79,-1,1,0.71 +Cs2GaLiCl6,Cs,Ga,Li,Cl,1,3,1,-1,1.88,0.62,0.76,0.69,1.81,1.04,4.34,-1,-1,0.46 +Cs2GaNaCl6,Cs,Ga,Na,Cl,1,3,1,-1,1.88,0.62,1.02,0.82,1.81,0.99,3.97,-1,1,0.63 +Cs2GaPdCl6,Cs,Ga,Pd,Cl,1,3,1,-1,1.88,0.62,0.59,0.605,1.81,1.08,4.73,-1,-1,0.29 +Cs2GaRbCl6,Cs,Ga,Rb,Cl,1,3,1,-1,1.88,0.62,1.52,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2GaTlCl6,Cs,Ga,Tl,Cl,1,3,1,-1,1.88,0.62,1.5,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2GdHgCl6,Cs,Gd,Hg,Cl,1,3,1,-1,1.88,0.94,1.19,1.064,1.81,0.91,3.81,-1,1,0.7 +Cs2GdKCl6,Cs,Gd,K,Cl,1,3,1,-1,1.88,0.94,1.38,1.159,1.81,0.88,3.92,-1,1,0.66 +Cs2GdLiCl6,Cs,Gd,Li,Cl,1,3,1,-1,1.88,0.94,0.76,0.849,1.81,0.98,3.92,-1,1,0.66 +Cs2GdNaCl6,Cs,Gd,Na,Cl,1,3,1,-1,1.88,0.94,1.02,0.979,1.81,0.94,3.79,-1,1,0.71 +Cs2GdPdCl6,Cs,Gd,Pd,Cl,1,3,1,-1,1.88,0.94,0.59,0.764,1.81,1.01,4.1,-1,1,0.57 +Cs2GdRbCl6,Cs,Gd,Rb,Cl,1,3,1,-1,1.88,0.94,1.52,1.229,1.81,0.86,4.07,-1,1,0.59 +Cs2GdTlCl6,Cs,Gd,Tl,Cl,1,3,1,-1,1.88,0.94,1.5,1.219,1.81,0.86,4.04,-1,1,0.6 +Cs2GeHgCl6,Cs,Ge,Hg,Cl,1,2,2,-1,1.88,0.73,1.02,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2GeMgCl6,Cs,Ge,Mg,Cl,1,2,2,-1,1.88,0.73,0.72,0.725,1.81,1.03,4.22,-1,-1,0.52 +Cs2GeMnCl6,Cs,Ge,Mn,Cl,1,2,2,-1,1.88,0.73,0.83,0.78,1.81,1.01,4.06,-1,1,0.59 +Cs2GeNdCl6,Cs,Ge,Nd,Cl,1,2,2,-1,1.88,0.73,1.29,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2GeNiCl6,Cs,Ge,Ni,Cl,1,2,2,-1,1.88,0.73,0.69,0.71,1.81,1.04,4.27,-1,-1,0.49 +Cs2GeNoCl6,Cs,Ge,No,Cl,1,2,2,-1,1.88,0.73,1.1,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2GeNpCl6,Cs,Ge,Np,Cl,1,2,2,-1,1.88,0.73,1.1,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2GePbCl6,Cs,Ge,Pb,Cl,1,2,2,-1,1.88,0.73,1.19,0.96,1.81,0.94,3.8,-1,1,0.71 +Cs2GePdCl6,Cs,Ge,Pd,Cl,1,2,2,-1,1.88,0.73,0.86,0.795,1.81,1,4.02,-1,1,0.61 +Cs2GePtCl6,Cs,Ge,Pt,Cl,1,2,2,-1,1.88,0.73,0.8,0.765,1.81,1.01,4.1,-1,1,0.57 +Cs2GeRaCl6,Cs,Ge,Ra,Cl,1,2,2,-1,1.88,0.73,1.48,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2GeSmCl6,Cs,Ge,Sm,Cl,1,2,2,-1,1.88,0.73,1.22,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2GeSnCl6,Cs,Ge,Sn,Cl,1,2,2,-1,1.88,0.73,1.15,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2GeSrCl6,Cs,Ge,Sr,Cl,1,2,2,-1,1.88,0.73,1.18,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2GeTiCl6,Cs,Ge,Ti,Cl,1,2,2,-1,1.88,0.73,0.86,0.795,1.81,1,4.02,-1,1,0.61 +Cs2GeTmCl6,Cs,Ge,Tm,Cl,1,2,2,-1,1.88,0.73,1.03,0.88,1.81,0.97,3.87,-1,1,0.68 +Cs2GeVCl6,Cs,Ge,V,Cl,1,2,2,-1,1.88,0.73,0.79,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2GeYbCl6,Cs,Ge,Yb,Cl,1,2,2,-1,1.88,0.73,1.02,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2GeZnCl6,Cs,Ge,Zn,Cl,1,2,2,-1,1.88,0.73,0.74,0.735,1.81,1.03,4.19,-1,-1,0.53 +Cs2HgHoCl6,Cs,Hg,Ho,Cl,1,1,3,-1,1.88,1.19,0.9,1.0455,1.81,0.91,3.8,-1,1,0.71 +Cs2HgInCl6,Cs,Hg,In,Cl,1,1,3,-1,1.88,1.19,0.8,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2HgIrCl6,Cs,Hg,Ir,Cl,1,1,3,-1,1.88,1.19,0.68,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2HgLaCl6,Cs,Hg,La,Cl,1,1,3,-1,1.88,1.19,1.03,1.111,1.81,0.89,3.85,-1,1,0.69 +Cs2HgLuCl6,Cs,Hg,Lu,Cl,1,1,3,-1,1.88,1.19,0.86,1.0255,1.81,0.92,3.79,-1,1,0.71 +Cs2HgMgCl6,Cs,Hg,Mg,Cl,1,2,2,-1,1.88,1.02,0.72,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2HgMnCl6,Cs,Hg,Mn,Cl,1,1,3,-1,1.88,1.19,0.64,0.9175,1.81,0.96,3.83,-1,1,0.69 +Cs2HgMoCl6,Cs,Hg,Mo,Cl,1,1,3,-1,1.88,1.19,0.69,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2HgNCl6,Cs,Hg,N,Cl,1,1,3,-1,1.88,1.19,0.16,0.675,1.81,1.05,4.4,-1,-1,0.43 +Cs2HgNbCl6,Cs,Hg,Nb,Cl,1,1,3,-1,1.88,1.19,0.72,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2HgNdCl6,Cs,Hg,Nd,Cl,1,1,3,-1,1.88,1.19,0.98,1.0865,1.81,0.9,3.82,-1,1,0.7 +Cs2HgNiCl6,Cs,Hg,Ni,Cl,1,2,2,-1,1.88,1.02,0.69,0.855,1.81,0.98,3.91,-1,1,0.66 +Cs2HgNoCl6,Cs,Hg,No,Cl,1,2,2,-1,1.88,1.02,1.1,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2HgNpCl6,Cs,Hg,Np,Cl,1,1,3,-1,1.88,1.19,1.01,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2HgPCl6,Cs,Hg,P,Cl,1,1,3,-1,1.88,1.19,0.44,0.815,1.81,0.99,3.98,-1,1,0.63 +Cs2HgPaCl6,Cs,Hg,Pa,Cl,1,1,3,-1,1.88,1.19,1.04,1.115,1.81,0.89,3.85,-1,1,0.69 +Cs2HgPbCl6,Cs,Hg,Pb,Cl,1,2,2,-1,1.88,1.02,1.19,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2HgPdCl6,Cs,Hg,Pd,Cl,1,2,2,-1,1.88,1.02,0.86,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2HgPmCl6,Cs,Hg,Pm,Cl,1,1,3,-1,1.88,1.19,0.97,1.08,1.81,0.9,3.82,-1,1,0.7 +Cs2HgPrCl6,Cs,Hg,Pr,Cl,1,1,3,-1,1.88,1.19,0.99,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2HgPtCl6,Cs,Hg,Pt,Cl,1,2,2,-1,1.88,1.02,0.8,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2HgPuCl6,Cs,Hg,Pu,Cl,1,1,3,-1,1.88,1.19,1,1.095,1.81,0.9,3.83,-1,1,0.69 +Cs2HgRaCl6,Cs,Hg,Ra,Cl,1,2,2,-1,1.88,1.02,1.48,1.25,1.81,0.85,4.13,-1,1,0.56 +Cs2HgRhCl6,Cs,Hg,Rh,Cl,1,1,3,-1,1.88,1.19,0.66,0.9275,1.81,0.95,3.82,-1,1,0.7 +Cs2HgRuCl6,Cs,Hg,Ru,Cl,1,1,3,-1,1.88,1.19,0.68,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2HgSbCl6,Cs,Hg,Sb,Cl,1,1,3,-1,1.88,1.19,0.76,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2HgScCl6,Cs,Hg,Sc,Cl,1,1,3,-1,1.88,1.19,0.74,0.9675,1.81,0.94,3.8,-1,1,0.71 +Cs2HgSmCl6,Cs,Hg,Sm,Cl,1,1,3,-1,1.88,1.19,0.96,1.074,1.81,0.9,3.81,-1,1,0.7 +Cs2HgSnCl6,Cs,Hg,Sn,Cl,1,2,2,-1,1.88,1.02,1.15,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2HgSrCl6,Cs,Hg,Sr,Cl,1,2,2,-1,1.88,1.02,1.18,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2HgTaCl6,Cs,Hg,Ta,Cl,1,1,3,-1,1.88,1.19,0.72,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2HgTbCl6,Cs,Hg,Tb,Cl,1,1,3,-1,1.88,1.19,0.92,1.0565,1.81,0.91,3.8,-1,1,0.71 +Cs2HgTiCl6,Cs,Hg,Ti,Cl,1,1,3,-1,1.88,1.19,0.67,0.93,1.81,0.95,3.82,-1,1,0.7 +Cs2HgTlCl6,Cs,Hg,Tl,Cl,1,1,3,-1,1.88,1.19,0.88,1.0375,1.81,0.92,3.79,-1,1,0.71 +Cs2HgTmCl6,Cs,Hg,Tm,Cl,1,1,3,-1,1.88,1.19,0.88,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2HgUCl6,Cs,Hg,U,Cl,1,1,3,-1,1.88,1.19,1.02,1.1075,1.81,0.89,3.84,-1,1,0.69 +Cs2HgVCl6,Cs,Hg,V,Cl,1,1,3,-1,1.88,1.19,0.64,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2HgYCl6,Cs,Hg,Y,Cl,1,1,3,-1,1.88,1.19,0.9,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2HgYbCl6,Cs,Hg,Yb,Cl,1,1,3,-1,1.88,1.19,0.87,1.029,1.81,0.92,3.79,-1,1,0.71 +Cs2HgZnCl6,Cs,Hg,Zn,Cl,1,2,2,-1,1.88,1.02,0.74,0.88,1.81,0.97,3.87,-1,1,0.68 +Cs2HoKCl6,Cs,Ho,K,Cl,1,3,1,-1,1.88,0.9,1.38,1.1405,1.81,0.88,3.89,-1,1,0.67 +Cs2HoLiCl6,Cs,Ho,Li,Cl,1,3,1,-1,1.88,0.9,0.76,0.8305,1.81,0.99,3.95,-1,1,0.64 +Cs2HoNaCl6,Cs,Ho,Na,Cl,1,3,1,-1,1.88,0.9,1.02,0.9605,1.81,0.94,3.8,-1,1,0.71 +Cs2HoPdCl6,Cs,Ho,Pd,Cl,1,3,1,-1,1.88,0.9,0.59,0.7455,1.81,1.02,4.15,-1,1,0.55 +Cs2HoRbCl6,Cs,Ho,Rb,Cl,1,3,1,-1,1.88,0.9,1.52,1.2105,1.81,0.86,4.02,-1,1,0.61 +Cs2HoTlCl6,Cs,Ho,Tl,Cl,1,3,1,-1,1.88,0.9,1.5,1.2005,1.81,0.87,4,-1,1,0.62 +Cs2InKCl6,Cs,In,K,Cl,1,3,1,-1,1.88,0.8,1.38,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2InLiCl6,Cs,In,Li,Cl,1,3,1,-1,1.88,0.8,0.76,0.78,1.81,1.01,4.06,-1,1,0.59 +Cs2InNaCl6,Cs,In,Na,Cl,1,3,1,-1,1.88,0.8,1.02,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2InPdCl6,Cs,In,Pd,Cl,1,3,1,-1,1.88,0.8,0.59,0.695,1.81,1.04,4.32,-1,-1,0.47 +Cs2InRbCl6,Cs,In,Rb,Cl,1,3,1,-1,1.88,0.8,1.52,1.16,1.81,0.88,3.92,-1,1,0.66 +Cs2InTlCl6,Cs,In,Tl,Cl,1,3,1,-1,1.88,0.8,1.5,1.15,1.81,0.88,3.9,-1,1,0.66 +Cs2IrKCl6,Cs,Ir,K,Cl,1,3,1,-1,1.88,0.68,1.38,1.03,1.81,0.92,3.79,-1,1,0.71 +Cs2IrLiCl6,Cs,Ir,Li,Cl,1,3,1,-1,1.88,0.68,0.76,0.72,1.81,1.03,4.23,-1,-1,0.51 +Cs2IrNaCl6,Cs,Ir,Na,Cl,1,3,1,-1,1.88,0.68,1.02,0.85,1.81,0.98,3.92,-1,1,0.66 +Cs2IrPdCl6,Cs,Ir,Pd,Cl,1,3,1,-1,1.88,0.68,0.59,0.635,1.81,1.07,4.58,-1,-1,0.35 +Cs2IrRbCl6,Cs,Ir,Rb,Cl,1,3,1,-1,1.88,0.68,1.52,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2IrTlCl6,Cs,Ir,Tl,Cl,1,3,1,-1,1.88,0.68,1.5,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2KLaCl6,Cs,K,La,Cl,1,1,3,-1,1.88,1.38,1.03,1.206,1.81,0.87,4.01,-1,1,0.61 +Cs2KLuCl6,Cs,K,Lu,Cl,1,1,3,-1,1.88,1.38,0.86,1.1205,1.81,0.89,3.86,-1,1,0.68 +Cs2KMnCl6,Cs,K,Mn,Cl,1,1,3,-1,1.88,1.38,0.64,1.0125,1.81,0.92,3.79,-1,1,0.71 +Cs2KMoCl6,Cs,K,Mo,Cl,1,1,3,-1,1.88,1.38,0.69,1.035,1.81,0.92,3.79,-1,1,0.71 +Cs2KNCl6,Cs,K,N,Cl,1,1,3,-1,1.88,1.38,0.16,0.77,1.81,1.01,4.09,-1,1,0.58 +Cs2KNbCl6,Cs,K,Nb,Cl,1,1,3,-1,1.88,1.38,0.72,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2KNdCl6,Cs,K,Nd,Cl,1,1,3,-1,1.88,1.38,0.98,1.1815,1.81,0.87,3.96,-1,1,0.64 +Cs2KNiCl6,Cs,K,Ni,Cl,1,1,3,-1,1.88,1.38,0.6,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2KNpCl6,Cs,K,Np,Cl,1,1,3,-1,1.88,1.38,1.01,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2KPCl6,Cs,K,P,Cl,1,1,3,-1,1.88,1.38,0.44,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2KPaCl6,Cs,K,Pa,Cl,1,1,3,-1,1.88,1.38,1.04,1.21,1.81,0.86,4.02,-1,1,0.61 +Cs2KPdCl6,Cs,K,Pd,Cl,1,1,3,-1,1.88,1.38,0.76,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2KPmCl6,Cs,K,Pm,Cl,1,1,3,-1,1.88,1.38,0.97,1.175,1.81,0.87,3.94,-1,1,0.64 +Cs2KPrCl6,Cs,K,Pr,Cl,1,1,3,-1,1.88,1.38,0.99,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2KPuCl6,Cs,K,Pu,Cl,1,1,3,-1,1.88,1.38,1,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2KRhCl6,Cs,K,Rh,Cl,1,1,3,-1,1.88,1.38,0.66,1.0225,1.81,0.92,3.79,-1,1,0.71 +Cs2KRuCl6,Cs,K,Ru,Cl,1,1,3,-1,1.88,1.38,0.68,1.03,1.81,0.92,3.79,-1,1,0.71 +Cs2KSbCl6,Cs,K,Sb,Cl,1,1,3,-1,1.88,1.38,0.76,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2KScCl6,Cs,K,Sc,Cl,1,1,3,-1,1.88,1.38,0.74,1.0625,1.81,0.91,3.8,-1,1,0.7 +Cs2KSmCl6,Cs,K,Sm,Cl,1,1,3,-1,1.88,1.38,0.96,1.169,1.81,0.88,3.93,-1,1,0.65 +Cs2KTaCl6,Cs,K,Ta,Cl,1,1,3,-1,1.88,1.38,0.72,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2KTbCl6,Cs,K,Tb,Cl,1,1,3,-1,1.88,1.38,0.92,1.1515,1.81,0.88,3.9,-1,1,0.66 +Cs2KTiCl6,Cs,K,Ti,Cl,1,1,3,-1,1.88,1.38,0.67,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2KTlCl6,Cs,K,Tl,Cl,1,1,3,-1,1.88,1.38,0.88,1.1325,1.81,0.89,3.87,-1,1,0.68 +Cs2KTmCl6,Cs,K,Tm,Cl,1,1,3,-1,1.88,1.38,0.88,1.13,1.81,0.89,3.87,-1,1,0.68 +Cs2KUCl6,Cs,K,U,Cl,1,1,3,-1,1.88,1.38,1.02,1.2025,1.81,0.87,4,-1,1,0.62 +Cs2KVCl6,Cs,K,V,Cl,1,1,3,-1,1.88,1.38,0.64,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2KYCl6,Cs,K,Y,Cl,1,1,3,-1,1.88,1.38,0.9,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2KYbCl6,Cs,K,Yb,Cl,1,1,3,-1,1.88,1.38,0.87,1.124,1.81,0.89,3.86,-1,1,0.68 +Cs2LaLiCl6,Cs,La,Li,Cl,1,3,1,-1,1.88,1.03,0.76,0.896,1.81,0.96,3.85,-1,1,0.68 +Cs2LaNaCl6,Cs,La,Na,Cl,1,3,1,-1,1.88,1.03,1.02,1.026,1.81,0.92,3.79,-1,1,0.71 +Cs2LaPdCl6,Cs,La,Pd,Cl,1,3,1,-1,1.88,1.03,0.59,0.811,1.81,1,3.99,-1,1,0.62 +Cs2LaRbCl6,Cs,La,Rb,Cl,1,3,1,-1,1.88,1.03,1.52,1.276,1.81,0.85,4.22,-1,-1,0.51 +Cs2LaTlCl6,Cs,La,Tl,Cl,1,3,1,-1,1.88,1.03,1.5,1.266,1.81,0.85,4.19,-1,-1,0.53 +Cs2LiLuCl6,Cs,Li,Lu,Cl,1,1,3,-1,1.88,0.76,0.86,0.8105,1.81,1,3.99,-1,1,0.62 +Cs2LiMnCl6,Cs,Li,Mn,Cl,1,1,3,-1,1.88,0.76,0.64,0.7025,1.81,1.04,4.3,-1,-1,0.48 +Cs2LiMoCl6,Cs,Li,Mo,Cl,1,1,3,-1,1.88,0.76,0.69,0.725,1.81,1.03,4.22,-1,-1,0.52 +Cs2LiNCl6,Cs,Li,N,Cl,1,1,3,-1,1.88,0.76,0.16,0.46,1.81,1.15,5.84,-1,-1,0.07 +Cs2LiNbCl6,Cs,Li,Nb,Cl,1,1,3,-1,1.88,0.76,0.72,0.74,1.81,1.02,4.17,-1,1,0.54 +Cs2LiNdCl6,Cs,Li,Nd,Cl,1,1,3,-1,1.88,0.76,0.98,0.8715,1.81,0.97,3.88,-1,1,0.67 +Cs2LiNiCl6,Cs,Li,Ni,Cl,1,1,3,-1,1.88,0.76,0.6,0.68,1.81,1.05,4.38,-1,-1,0.44 +Cs2LiNpCl6,Cs,Li,Np,Cl,1,1,3,-1,1.88,0.76,1.01,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2LiPCl6,Cs,Li,P,Cl,1,1,3,-1,1.88,0.76,0.44,0.6,1.81,1.08,4.76,-1,-1,0.28 +Cs2LiPaCl6,Cs,Li,Pa,Cl,1,1,3,-1,1.88,0.76,1.04,0.9,1.81,0.96,3.85,-1,1,0.69 +Cs2LiPdCl6,Cs,Li,Pd,Cl,1,1,3,-1,1.88,0.76,0.76,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2LiPmCl6,Cs,Li,Pm,Cl,1,1,3,-1,1.88,0.76,0.97,0.865,1.81,0.98,3.89,-1,1,0.67 +Cs2LiPrCl6,Cs,Li,Pr,Cl,1,1,3,-1,1.88,0.76,0.99,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2LiPuCl6,Cs,Li,Pu,Cl,1,1,3,-1,1.88,0.76,1,0.88,1.81,0.97,3.87,-1,1,0.68 +Cs2LiRhCl6,Cs,Li,Rh,Cl,1,1,3,-1,1.88,0.76,0.66,0.7125,1.81,1.03,4.26,-1,-1,0.5 +Cs2LiRuCl6,Cs,Li,Ru,Cl,1,1,3,-1,1.88,0.76,0.68,0.72,1.81,1.03,4.23,-1,-1,0.51 +Cs2LiSbCl6,Cs,Li,Sb,Cl,1,1,3,-1,1.88,0.76,0.76,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2LiScCl6,Cs,Li,Sc,Cl,1,1,3,-1,1.88,0.76,0.74,0.7525,1.81,1.02,4.13,-1,1,0.56 +Cs2LiSmCl6,Cs,Li,Sm,Cl,1,1,3,-1,1.88,0.76,0.96,0.859,1.81,0.98,3.9,-1,1,0.66 +Cs2LiTaCl6,Cs,Li,Ta,Cl,1,1,3,-1,1.88,0.76,0.72,0.74,1.81,1.02,4.17,-1,1,0.54 +Cs2LiTbCl6,Cs,Li,Tb,Cl,1,1,3,-1,1.88,0.76,0.92,0.8415,1.81,0.98,3.93,-1,1,0.65 +Cs2LiTiCl6,Cs,Li,Ti,Cl,1,1,3,-1,1.88,0.76,0.67,0.715,1.81,1.03,4.25,-1,-1,0.5 +Cs2LiTlCl6,Cs,Li,Tl,Cl,1,1,3,-1,1.88,0.76,0.88,0.8225,1.81,0.99,3.97,-1,1,0.63 +Cs2LiTmCl6,Cs,Li,Tm,Cl,1,1,3,-1,1.88,0.76,0.88,0.82,1.81,0.99,3.97,-1,1,0.63 +Cs2LiUCl6,Cs,Li,U,Cl,1,1,3,-1,1.88,0.76,1.02,0.8925,1.81,0.97,3.86,-1,1,0.68 +Cs2LiVCl6,Cs,Li,V,Cl,1,1,3,-1,1.88,0.76,0.64,0.7,1.81,1.04,4.3,-1,-1,0.47 +Cs2LiYCl6,Cs,Li,Y,Cl,1,1,3,-1,1.88,0.76,0.9,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2LiYbCl6,Cs,Li,Yb,Cl,1,1,3,-1,1.88,0.76,0.87,0.814,1.81,0.99,3.98,-1,1,0.63 +Cs2LuNaCl6,Cs,Lu,Na,Cl,1,3,1,-1,1.88,0.86,1.02,0.9405,1.81,0.95,3.81,-1,1,0.7 +Cs2LuPdCl6,Cs,Lu,Pd,Cl,1,3,1,-1,1.88,0.86,0.59,0.7255,1.81,1.03,4.22,-1,-1,0.52 +Cs2LuRbCl6,Cs,Lu,Rb,Cl,1,3,1,-1,1.88,0.86,1.52,1.1905,1.81,0.87,3.98,-1,1,0.63 +Cs2LuTlCl6,Cs,Lu,Tl,Cl,1,3,1,-1,1.88,0.86,1.5,1.1805,1.81,0.87,3.96,-1,1,0.64 +Cs2MgMnCl6,Cs,Mg,Mn,Cl,1,2,2,-1,1.88,0.72,0.83,0.775,1.81,1.01,4.07,-1,1,0.59 +Cs2MgNdCl6,Cs,Mg,Nd,Cl,1,2,2,-1,1.88,0.72,1.29,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2MgNiCl6,Cs,Mg,Ni,Cl,1,2,2,-1,1.88,0.72,0.69,0.705,1.81,1.04,4.29,-1,-1,0.48 +Cs2MgNoCl6,Cs,Mg,No,Cl,1,2,2,-1,1.88,0.72,1.1,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2MgNpCl6,Cs,Mg,Np,Cl,1,2,2,-1,1.88,0.72,1.1,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2MgPbCl6,Cs,Mg,Pb,Cl,1,2,2,-1,1.88,0.72,1.19,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2MgPdCl6,Cs,Mg,Pd,Cl,1,2,2,-1,1.88,0.72,0.86,0.79,1.81,1,4.04,-1,1,0.6 +Cs2MgPtCl6,Cs,Mg,Pt,Cl,1,2,2,-1,1.88,0.72,0.8,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2MgRaCl6,Cs,Mg,Ra,Cl,1,2,2,-1,1.88,0.72,1.48,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2MgSmCl6,Cs,Mg,Sm,Cl,1,2,2,-1,1.88,0.72,1.22,0.97,1.81,0.94,3.79,-1,1,0.71 +Cs2MgSnCl6,Cs,Mg,Sn,Cl,1,2,2,-1,1.88,0.72,1.15,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2MgSrCl6,Cs,Mg,Sr,Cl,1,2,2,-1,1.88,0.72,1.18,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2MgTiCl6,Cs,Mg,Ti,Cl,1,2,2,-1,1.88,0.72,0.86,0.79,1.81,1,4.04,-1,1,0.6 +Cs2MgTmCl6,Cs,Mg,Tm,Cl,1,2,2,-1,1.88,0.72,1.03,0.875,1.81,0.97,3.88,-1,1,0.67 +Cs2MgVCl6,Cs,Mg,V,Cl,1,2,2,-1,1.88,0.72,0.79,0.755,1.81,1.02,4.13,-1,1,0.56 +Cs2MgYbCl6,Cs,Mg,Yb,Cl,1,2,2,-1,1.88,0.72,1.02,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2MgZnCl6,Cs,Mg,Zn,Cl,1,2,2,-1,1.88,0.72,0.74,0.73,1.81,1.03,4.2,-1,-1,0.52 +Cs2MnNaCl6,Cs,Mn,Na,Cl,1,3,1,-1,1.88,0.64,1.02,0.8325,1.81,0.99,3.95,-1,1,0.64 +Cs2MnNdCl6,Cs,Mn,Nd,Cl,1,2,2,-1,1.88,0.83,1.29,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2MnNiCl6,Cs,Mn,Ni,Cl,1,2,2,-1,1.88,0.83,0.69,0.76,1.81,1.02,4.11,-1,1,0.57 +Cs2MnNoCl6,Cs,Mn,No,Cl,1,2,2,-1,1.88,0.83,1.1,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2MnNpCl6,Cs,Mn,Np,Cl,1,2,2,-1,1.88,0.83,1.1,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2MnPbCl6,Cs,Mn,Pb,Cl,1,2,2,-1,1.88,0.83,1.19,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2MnPdCl6,Cs,Mn,Pd,Cl,1,3,1,-1,1.88,0.64,0.59,0.6175,1.81,1.07,4.67,-1,-1,0.32 +Cs2MnPtCl6,Cs,Mn,Pt,Cl,1,2,2,-1,1.88,0.83,0.8,0.815,1.81,0.99,3.98,-1,1,0.63 +Cs2MnRaCl6,Cs,Mn,Ra,Cl,1,2,2,-1,1.88,0.83,1.48,1.155,1.81,0.88,3.91,-1,1,0.66 +Cs2MnRbCl6,Cs,Mn,Rb,Cl,1,3,1,-1,1.88,0.64,1.52,1.0825,1.81,0.9,3.82,-1,1,0.7 +Cs2MnSmCl6,Cs,Mn,Sm,Cl,1,2,2,-1,1.88,0.83,1.22,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2MnSnCl6,Cs,Mn,Sn,Cl,1,2,2,-1,1.88,0.83,1.15,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2MnSrCl6,Cs,Mn,Sr,Cl,1,2,2,-1,1.88,0.83,1.18,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2MnTiCl6,Cs,Mn,Ti,Cl,1,2,2,-1,1.88,0.83,0.86,0.845,1.81,0.98,3.92,-1,1,0.65 +Cs2MnTlCl6,Cs,Mn,Tl,Cl,1,3,1,-1,1.88,0.64,1.5,1.0725,1.81,0.91,3.81,-1,1,0.7 +Cs2MnTmCl6,Cs,Mn,Tm,Cl,1,2,2,-1,1.88,0.83,1.03,0.93,1.81,0.95,3.82,-1,1,0.7 +Cs2MnVCl6,Cs,Mn,V,Cl,1,2,2,-1,1.88,0.83,0.79,0.81,1.81,1,3.99,-1,1,0.62 +Cs2MnYbCl6,Cs,Mn,Yb,Cl,1,2,2,-1,1.88,0.83,1.02,0.925,1.81,0.95,3.82,-1,1,0.7 +Cs2MnZnCl6,Cs,Mn,Zn,Cl,1,2,2,-1,1.88,0.83,0.74,0.785,1.81,1.01,4.05,-1,1,0.6 +Cs2MoNaCl6,Cs,Mo,Na,Cl,1,3,1,-1,1.88,0.69,1.02,0.855,1.81,0.98,3.91,-1,1,0.66 +Cs2MoPdCl6,Cs,Mo,Pd,Cl,1,3,1,-1,1.88,0.69,0.59,0.64,1.81,1.06,4.55,-1,-1,0.36 +Cs2MoRbCl6,Cs,Mo,Rb,Cl,1,3,1,-1,1.88,0.69,1.52,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2MoTlCl6,Cs,Mo,Tl,Cl,1,3,1,-1,1.88,0.69,1.5,1.095,1.81,0.9,3.83,-1,1,0.69 +Cs2NNaCl6,Cs,N,Na,Cl,1,3,1,-1,1.88,0.16,1.02,0.59,1.81,1.09,4.82,-1,-1,0.26 +Cs2NPdCl6,Cs,N,Pd,Cl,1,3,1,-1,1.88,0.16,0.59,0.375,1.81,1.19,6.94,-1,-1,0.01 +Cs2NRbCl6,Cs,N,Rb,Cl,1,3,1,-1,1.88,0.16,1.52,0.84,1.81,0.98,3.93,-1,1,0.65 +Cs2NTlCl6,Cs,N,Tl,Cl,1,3,1,-1,1.88,0.16,1.5,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2NaNbCl6,Cs,Na,Nb,Cl,1,1,3,-1,1.88,1.02,0.72,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2NaNdCl6,Cs,Na,Nd,Cl,1,1,3,-1,1.88,1.02,0.98,1.0015,1.81,0.93,3.79,-1,1,0.71 +Cs2NaNiCl6,Cs,Na,Ni,Cl,1,1,3,-1,1.88,1.02,0.6,0.81,1.81,1,3.99,-1,1,0.62 +Cs2NaNpCl6,Cs,Na,Np,Cl,1,1,3,-1,1.88,1.02,1.01,1.015,1.81,0.92,3.79,-1,1,0.71 +Cs2NaPCl6,Cs,Na,P,Cl,1,1,3,-1,1.88,1.02,0.44,0.73,1.81,1.03,4.2,-1,-1,0.52 +Cs2NaPaCl6,Cs,Na,Pa,Cl,1,1,3,-1,1.88,1.02,1.04,1.03,1.81,0.92,3.79,-1,1,0.71 +Cs2NaPdCl6,Cs,Na,Pd,Cl,1,1,3,-1,1.88,1.02,0.76,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2NaPmCl6,Cs,Na,Pm,Cl,1,1,3,-1,1.88,1.02,0.97,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2NaPrCl6,Cs,Na,Pr,Cl,1,1,3,-1,1.88,1.02,0.99,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2NaPuCl6,Cs,Na,Pu,Cl,1,1,3,-1,1.88,1.02,1,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2NaRhCl6,Cs,Na,Rh,Cl,1,1,3,-1,1.88,1.02,0.66,0.8425,1.81,0.98,3.93,-1,1,0.65 +Cs2NaRuCl6,Cs,Na,Ru,Cl,1,1,3,-1,1.88,1.02,0.68,0.85,1.81,0.98,3.92,-1,1,0.66 +Cs2NaSbCl6,Cs,Na,Sb,Cl,1,1,3,-1,1.88,1.02,0.76,0.89,1.81,0.97,3.86,-1,1,0.68 +Cs2NaScCl6,Cs,Na,Sc,Cl,1,1,3,-1,1.88,1.02,0.74,0.8825,1.81,0.97,3.87,-1,1,0.68 +Cs2NaSmCl6,Cs,Na,Sm,Cl,1,1,3,-1,1.88,1.02,0.96,0.989,1.81,0.93,3.79,-1,1,0.71 +Cs2NaTaCl6,Cs,Na,Ta,Cl,1,1,3,-1,1.88,1.02,0.72,0.87,1.81,0.97,3.88,-1,1,0.67 +Cs2NaTbCl6,Cs,Na,Tb,Cl,1,1,3,-1,1.88,1.02,0.92,0.9715,1.81,0.94,3.79,-1,1,0.71 +Cs2NaTiCl6,Cs,Na,Ti,Cl,1,1,3,-1,1.88,1.02,0.67,0.845,1.81,0.98,3.92,-1,1,0.65 +Cs2NaTlCl6,Cs,Na,Tl,Cl,1,1,3,-1,1.88,1.02,0.88,0.9525,1.81,0.94,3.8,-1,1,0.7 +Cs2NaTmCl6,Cs,Na,Tm,Cl,1,1,3,-1,1.88,1.02,0.88,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2NaUCl6,Cs,Na,U,Cl,1,1,3,-1,1.88,1.02,1.02,1.0225,1.81,0.92,3.79,-1,1,0.71 +Cs2NaVCl6,Cs,Na,V,Cl,1,1,3,-1,1.88,1.02,0.64,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2NaYCl6,Cs,Na,Y,Cl,1,1,3,-1,1.88,1.02,0.9,0.96,1.81,0.94,3.8,-1,1,0.71 +Cs2NaYbCl6,Cs,Na,Yb,Cl,1,1,3,-1,1.88,1.02,0.87,0.944,1.81,0.95,3.81,-1,1,0.7 +Cs2NbPdCl6,Cs,Nb,Pd,Cl,1,3,1,-1,1.88,0.72,0.59,0.655,1.81,1.06,4.49,-1,-1,0.39 +Cs2NbRbCl6,Cs,Nb,Rb,Cl,1,3,1,-1,1.88,0.72,1.52,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2NbTlCl6,Cs,Nb,Tl,Cl,1,3,1,-1,1.88,0.72,1.5,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2NdNiCl6,Cs,Nd,Ni,Cl,1,2,2,-1,1.88,1.29,0.69,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2NdNoCl6,Cs,Nd,No,Cl,1,2,2,-1,1.88,1.29,1.1,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2NdNpCl6,Cs,Nd,Np,Cl,1,2,2,-1,1.88,1.29,1.1,1.195,1.81,0.87,3.99,-1,1,0.63 +Cs2NdPbCl6,Cs,Nd,Pb,Cl,1,2,2,-1,1.88,1.29,1.19,1.24,1.81,0.86,4.1,-1,1,0.57 +Cs2NdPdCl6,Cs,Nd,Pd,Cl,1,3,1,-1,1.88,0.98,0.59,0.7865,1.81,1,4.04,-1,1,0.6 +Cs2NdPtCl6,Cs,Nd,Pt,Cl,1,2,2,-1,1.88,1.29,0.8,1.045,1.81,0.91,3.8,-1,1,0.71 +Cs2NdRaCl6,Cs,Nd,Ra,Cl,1,2,2,-1,1.88,1.29,1.48,1.385,1.81,0.82,4.75,-1,-1,0.28 +Cs2NdRbCl6,Cs,Nd,Rb,Cl,1,3,1,-1,1.88,0.98,1.52,1.2515,1.81,0.85,4.14,-1,1,0.55 +Cs2NdSmCl6,Cs,Nd,Sm,Cl,1,2,2,-1,1.88,1.29,1.22,1.255,1.81,0.85,4.15,-1,1,0.55 +Cs2NdSnCl6,Cs,Nd,Sn,Cl,1,2,2,-1,1.88,1.29,1.15,1.22,1.81,0.86,4.05,-1,1,0.6 +Cs2NdSrCl6,Cs,Nd,Sr,Cl,1,2,2,-1,1.88,1.29,1.18,1.235,1.81,0.86,4.09,-1,1,0.58 +Cs2NdTiCl6,Cs,Nd,Ti,Cl,1,2,2,-1,1.88,1.29,0.86,1.075,1.81,0.9,3.81,-1,1,0.7 +Cs2NdTlCl6,Cs,Nd,Tl,Cl,1,3,1,-1,1.88,0.98,1.5,1.2415,1.81,0.86,4.11,-1,1,0.57 +Cs2NdTmCl6,Cs,Nd,Tm,Cl,1,2,2,-1,1.88,1.29,1.03,1.16,1.81,0.88,3.92,-1,1,0.66 +Cs2NdVCl6,Cs,Nd,V,Cl,1,2,2,-1,1.88,1.29,0.79,1.04,1.81,0.92,3.79,-1,1,0.71 +Cs2NdYbCl6,Cs,Nd,Yb,Cl,1,2,2,-1,1.88,1.29,1.02,1.155,1.81,0.88,3.91,-1,1,0.66 +Cs2NdZnCl6,Cs,Nd,Zn,Cl,1,2,2,-1,1.88,1.29,0.74,1.015,1.81,0.92,3.79,-1,1,0.71 +Cs2NiNoCl6,Cs,Ni,No,Cl,1,2,2,-1,1.88,0.69,1.1,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2NiNpCl6,Cs,Ni,Np,Cl,1,2,2,-1,1.88,0.69,1.1,0.895,1.81,0.96,3.85,-1,1,0.68 +Cs2NiPbCl6,Cs,Ni,Pb,Cl,1,2,2,-1,1.88,0.69,1.19,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2NiPdCl6,Cs,Ni,Pd,Cl,1,3,1,-1,1.88,0.6,0.59,0.595,1.81,1.08,4.79,-1,-1,0.27 +Cs2NiPtCl6,Cs,Ni,Pt,Cl,1,2,2,-1,1.88,0.69,0.8,0.745,1.81,1.02,4.16,-1,1,0.55 +Cs2NiRaCl6,Cs,Ni,Ra,Cl,1,2,2,-1,1.88,0.69,1.48,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2NiRbCl6,Cs,Ni,Rb,Cl,1,3,1,-1,1.88,0.6,1.52,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2NiSmCl6,Cs,Ni,Sm,Cl,1,2,2,-1,1.88,0.69,1.22,0.955,1.81,0.94,3.8,-1,1,0.71 +Cs2NiSnCl6,Cs,Ni,Sn,Cl,1,2,2,-1,1.88,0.69,1.15,0.92,1.81,0.96,3.83,-1,1,0.7 +Cs2NiSrCl6,Cs,Ni,Sr,Cl,1,2,2,-1,1.88,0.69,1.18,0.935,1.81,0.95,3.81,-1,1,0.7 +Cs2NiTiCl6,Cs,Ni,Ti,Cl,1,2,2,-1,1.88,0.69,0.86,0.775,1.81,1.01,4.07,-1,1,0.59 +Cs2NiTlCl6,Cs,Ni,Tl,Cl,1,3,1,-1,1.88,0.6,1.5,1.05,1.81,0.91,3.8,-1,1,0.71 +Cs2NiTmCl6,Cs,Ni,Tm,Cl,1,2,2,-1,1.88,0.69,1.03,0.86,1.81,0.98,3.9,-1,1,0.66 +Cs2NiVCl6,Cs,Ni,V,Cl,1,2,2,-1,1.88,0.69,0.79,0.74,1.81,1.02,4.17,-1,1,0.54 +Cs2NiYbCl6,Cs,Ni,Yb,Cl,1,2,2,-1,1.88,0.69,1.02,0.855,1.81,0.98,3.91,-1,1,0.66 +Cs2NiZnCl6,Cs,Ni,Zn,Cl,1,2,2,-1,1.88,0.69,0.74,0.715,1.81,1.03,4.25,-1,-1,0.5 +Cs2NoNpCl6,Cs,No,Np,Cl,1,2,2,-1,1.88,1.1,1.1,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2NoPbCl6,Cs,No,Pb,Cl,1,2,2,-1,1.88,1.1,1.19,1.145,1.81,0.88,3.89,-1,1,0.67 +Cs2NoPdCl6,Cs,No,Pd,Cl,1,2,2,-1,1.88,1.1,0.86,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2NoPtCl6,Cs,No,Pt,Cl,1,2,2,-1,1.88,1.1,0.8,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2NoRaCl6,Cs,No,Ra,Cl,1,2,2,-1,1.88,1.1,1.48,1.29,1.81,0.84,4.27,-1,-1,0.49 +Cs2NoSmCl6,Cs,No,Sm,Cl,1,2,2,-1,1.88,1.1,1.22,1.16,1.81,0.88,3.92,-1,1,0.66 +Cs2NoSnCl6,Cs,No,Sn,Cl,1,2,2,-1,1.88,1.1,1.15,1.125,1.81,0.89,3.86,-1,1,0.68 +Cs2NoSrCl6,Cs,No,Sr,Cl,1,2,2,-1,1.88,1.1,1.18,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2NoTiCl6,Cs,No,Ti,Cl,1,2,2,-1,1.88,1.1,0.86,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2NoTmCl6,Cs,No,Tm,Cl,1,2,2,-1,1.88,1.1,1.03,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2NoVCl6,Cs,No,V,Cl,1,2,2,-1,1.88,1.1,0.79,0.945,1.81,0.95,3.81,-1,1,0.7 +Cs2NoYbCl6,Cs,No,Yb,Cl,1,2,2,-1,1.88,1.1,1.02,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2NoZnCl6,Cs,No,Zn,Cl,1,2,2,-1,1.88,1.1,0.74,0.92,1.81,0.96,3.83,-1,1,0.7 +Cs2NpPbCl6,Cs,Np,Pb,Cl,1,2,2,-1,1.88,1.1,1.19,1.145,1.81,0.88,3.89,-1,1,0.67 +Cs2NpPdCl6,Cs,Np,Pd,Cl,1,3,1,-1,1.88,1.01,0.59,0.8,1.81,1,4.01,-1,1,0.61 +Cs2NpPtCl6,Cs,Np,Pt,Cl,1,2,2,-1,1.88,1.1,0.8,0.95,1.81,0.95,3.8,-1,1,0.7 +Cs2NpRaCl6,Cs,Np,Ra,Cl,1,2,2,-1,1.88,1.1,1.48,1.29,1.81,0.84,4.27,-1,-1,0.49 +Cs2NpRbCl6,Cs,Np,Rb,Cl,1,3,1,-1,1.88,1.01,1.52,1.265,1.81,0.85,4.18,-1,-1,0.53 +Cs2NpSmCl6,Cs,Np,Sm,Cl,1,2,2,-1,1.88,1.1,1.22,1.16,1.81,0.88,3.92,-1,1,0.66 +Cs2NpSnCl6,Cs,Np,Sn,Cl,1,2,2,-1,1.88,1.1,1.15,1.125,1.81,0.89,3.86,-1,1,0.68 +Cs2NpSrCl6,Cs,Np,Sr,Cl,1,2,2,-1,1.88,1.1,1.18,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2NpTiCl6,Cs,Np,Ti,Cl,1,2,2,-1,1.88,1.1,0.86,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2NpTlCl6,Cs,Np,Tl,Cl,1,3,1,-1,1.88,1.01,1.5,1.255,1.81,0.85,4.15,-1,1,0.55 +Cs2NpTmCl6,Cs,Np,Tm,Cl,1,2,2,-1,1.88,1.1,1.03,1.065,1.81,0.91,3.81,-1,1,0.7 +Cs2NpVCl6,Cs,Np,V,Cl,1,2,2,-1,1.88,1.1,0.79,0.945,1.81,0.95,3.81,-1,1,0.7 +Cs2NpYbCl6,Cs,Np,Yb,Cl,1,2,2,-1,1.88,1.1,1.02,1.06,1.81,0.91,3.8,-1,1,0.7 +Cs2NpZnCl6,Cs,Np,Zn,Cl,1,2,2,-1,1.88,1.1,0.74,0.92,1.81,0.96,3.83,-1,1,0.7 +Cs2PPdCl6,Cs,P,Pd,Cl,1,3,1,-1,1.88,0.44,0.59,0.515,1.81,1.12,5.33,-1,-1,0.13 +Cs2PRbCl6,Cs,P,Rb,Cl,1,3,1,-1,1.88,0.44,1.52,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2PTlCl6,Cs,P,Tl,Cl,1,3,1,-1,1.88,0.44,1.5,0.97,1.81,0.94,3.79,-1,1,0.71 +Cs2PaPdCl6,Cs,Pa,Pd,Cl,1,3,1,-1,1.88,1.04,0.59,0.815,1.81,0.99,3.98,-1,1,0.63 +Cs2PaRbCl6,Cs,Pa,Rb,Cl,1,3,1,-1,1.88,1.04,1.52,1.28,1.81,0.84,4.23,-1,-1,0.51 +Cs2PaTlCl6,Cs,Pa,Tl,Cl,1,3,1,-1,1.88,1.04,1.5,1.27,1.81,0.85,4.2,-1,-1,0.52 +Cs2PbPdCl6,Cs,Pb,Pd,Cl,1,2,2,-1,1.88,1.19,0.86,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2PbPtCl6,Cs,Pb,Pt,Cl,1,2,2,-1,1.88,1.19,0.8,0.995,1.81,0.93,3.79,-1,1,0.71 +Cs2PbRaCl6,Cs,Pb,Ra,Cl,1,2,2,-1,1.88,1.19,1.48,1.335,1.81,0.83,4.47,-1,-1,0.4 +Cs2PbSmCl6,Cs,Pb,Sm,Cl,1,2,2,-1,1.88,1.19,1.22,1.205,1.81,0.87,4.01,-1,1,0.61 +Cs2PbSnCl6,Cs,Pb,Sn,Cl,1,2,2,-1,1.88,1.19,1.15,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2PbSrCl6,Cs,Pb,Sr,Cl,1,2,2,-1,1.88,1.19,1.18,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2PbTiCl6,Cs,Pb,Ti,Cl,1,2,2,-1,1.88,1.19,0.86,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2PbTmCl6,Cs,Pb,Tm,Cl,1,2,2,-1,1.88,1.19,1.03,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2PbVCl6,Cs,Pb,V,Cl,1,2,2,-1,1.88,1.19,0.79,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2PbYbCl6,Cs,Pb,Yb,Cl,1,2,2,-1,1.88,1.19,1.02,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2PbZnCl6,Cs,Pb,Zn,Cl,1,2,2,-1,1.88,1.19,0.74,0.965,1.81,0.94,3.8,-1,1,0.71 +Cs2PdPmCl6,Cs,Pd,Pm,Cl,1,1,3,-1,1.88,0.59,0.97,0.78,1.81,1.01,4.06,-1,1,0.59 +Cs2PdPrCl6,Cs,Pd,Pr,Cl,1,1,3,-1,1.88,0.59,0.99,0.79,1.81,1,4.04,-1,1,0.6 +Cs2PdPtCl6,Cs,Pd,Pt,Cl,1,2,2,-1,1.88,0.86,0.8,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2PdPuCl6,Cs,Pd,Pu,Cl,1,1,3,-1,1.88,0.59,1,0.795,1.81,1,4.02,-1,1,0.61 +Cs2PdRaCl6,Cs,Pd,Ra,Cl,1,2,2,-1,1.88,0.86,1.48,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2PdRbCl6,Cs,Pd,Rb,Cl,1,3,1,-1,1.88,0.76,1.52,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2PdRhCl6,Cs,Pd,Rh,Cl,1,1,3,-1,1.88,0.59,0.66,0.6275,1.81,1.07,4.61,-1,-1,0.34 +Cs2PdRuCl6,Cs,Pd,Ru,Cl,1,1,3,-1,1.88,0.59,0.68,0.635,1.81,1.07,4.58,-1,-1,0.35 +Cs2PdSbCl6,Cs,Pd,Sb,Cl,1,1,3,-1,1.88,0.59,0.76,0.675,1.81,1.05,4.4,-1,-1,0.43 +Cs2PdScCl6,Cs,Pd,Sc,Cl,1,1,3,-1,1.88,0.59,0.74,0.6675,1.81,1.05,4.43,-1,-1,0.41 +Cs2PdSmCl6,Cs,Pd,Sm,Cl,1,1,3,-1,1.88,0.59,0.96,0.774,1.81,1.01,4.08,-1,1,0.58 +Cs2PdSnCl6,Cs,Pd,Sn,Cl,1,2,2,-1,1.88,0.86,1.15,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2PdSrCl6,Cs,Pd,Sr,Cl,1,2,2,-1,1.88,0.86,1.18,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2PdTaCl6,Cs,Pd,Ta,Cl,1,1,3,-1,1.88,0.59,0.72,0.655,1.81,1.06,4.49,-1,-1,0.39 +Cs2PdTbCl6,Cs,Pd,Tb,Cl,1,1,3,-1,1.88,0.59,0.92,0.7565,1.81,1.02,4.12,-1,1,0.56 +Cs2PdTiCl6,Cs,Pd,Ti,Cl,1,1,3,-1,1.88,0.59,0.67,0.63,1.81,1.07,4.6,-1,-1,0.34 +Cs2PdTlCl6,Cs,Pd,Tl,Cl,1,1,3,-1,1.88,0.59,0.88,0.7375,1.81,1.02,4.18,-1,1,0.53 +Cs2PdTmCl6,Cs,Pd,Tm,Cl,1,1,3,-1,1.88,0.59,0.88,0.735,1.81,1.03,4.19,-1,-1,0.53 +Cs2PdUCl6,Cs,Pd,U,Cl,1,1,3,-1,1.88,0.59,1.02,0.8075,1.81,1,4,-1,1,0.62 +Cs2PdVCl6,Cs,Pd,V,Cl,1,1,3,-1,1.88,0.59,0.64,0.615,1.81,1.08,4.68,-1,-1,0.31 +Cs2PdYCl6,Cs,Pd,Y,Cl,1,1,3,-1,1.88,0.59,0.9,0.745,1.81,1.02,4.16,-1,1,0.55 +Cs2PdYbCl6,Cs,Pd,Yb,Cl,1,1,3,-1,1.88,0.59,0.87,0.729,1.81,1.03,4.21,-1,-1,0.52 +Cs2PdZnCl6,Cs,Pd,Zn,Cl,1,2,2,-1,1.88,0.86,0.74,0.8,1.81,1,4.01,-1,1,0.61 +Cs2PmRbCl6,Cs,Pm,Rb,Cl,1,3,1,-1,1.88,0.97,1.52,1.245,1.81,0.85,4.12,-1,1,0.56 +Cs2PmTlCl6,Cs,Pm,Tl,Cl,1,3,1,-1,1.88,0.97,1.5,1.235,1.81,0.86,4.09,-1,1,0.58 +Cs2PrRbCl6,Cs,Pr,Rb,Cl,1,3,1,-1,1.88,0.99,1.52,1.255,1.81,0.85,4.15,-1,1,0.55 +Cs2PrTlCl6,Cs,Pr,Tl,Cl,1,3,1,-1,1.88,0.99,1.5,1.245,1.81,0.85,4.12,-1,1,0.56 +Cs2PtRaCl6,Cs,Pt,Ra,Cl,1,2,2,-1,1.88,0.8,1.48,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2PtSmCl6,Cs,Pt,Sm,Cl,1,2,2,-1,1.88,0.8,1.22,1.01,1.81,0.93,3.79,-1,1,0.71 +Cs2PtSnCl6,Cs,Pt,Sn,Cl,1,2,2,-1,1.88,0.8,1.15,0.975,1.81,0.94,3.79,-1,1,0.71 +Cs2PtSrCl6,Cs,Pt,Sr,Cl,1,2,2,-1,1.88,0.8,1.18,0.99,1.81,0.93,3.79,-1,1,0.71 +Cs2PtTiCl6,Cs,Pt,Ti,Cl,1,2,2,-1,1.88,0.8,0.86,0.83,1.81,0.99,3.95,-1,1,0.64 +Cs2PtTmCl6,Cs,Pt,Tm,Cl,1,2,2,-1,1.88,0.8,1.03,0.915,1.81,0.96,3.83,-1,1,0.69 +Cs2PtVCl6,Cs,Pt,V,Cl,1,2,2,-1,1.88,0.8,0.79,0.795,1.81,1,4.02,-1,1,0.61 +Cs2PtYbCl6,Cs,Pt,Yb,Cl,1,2,2,-1,1.88,0.8,1.02,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2PtZnCl6,Cs,Pt,Zn,Cl,1,2,2,-1,1.88,0.8,0.74,0.77,1.81,1.01,4.09,-1,1,0.58 +Cs2PuRbCl6,Cs,Pu,Rb,Cl,1,3,1,-1,1.88,1,1.52,1.26,1.81,0.85,4.17,-1,1,0.54 +Cs2PuTlCl6,Cs,Pu,Tl,Cl,1,3,1,-1,1.88,1,1.5,1.25,1.81,0.85,4.13,-1,1,0.56 +Cs2RaSmCl6,Cs,Ra,Sm,Cl,1,2,2,-1,1.88,1.48,1.22,1.35,1.81,0.83,4.55,-1,-1,0.36 +Cs2RaSnCl6,Cs,Ra,Sn,Cl,1,2,2,-1,1.88,1.48,1.15,1.315,1.81,0.83,4.38,-1,-1,0.44 +Cs2RaSrCl6,Cs,Ra,Sr,Cl,1,2,2,-1,1.88,1.48,1.18,1.33,1.81,0.83,4.45,-1,-1,0.41 +Cs2RaTiCl6,Cs,Ra,Ti,Cl,1,2,2,-1,1.88,1.48,0.86,1.17,1.81,0.88,3.94,-1,1,0.65 +Cs2RaTmCl6,Cs,Ra,Tm,Cl,1,2,2,-1,1.88,1.48,1.03,1.255,1.81,0.85,4.15,-1,1,0.55 +Cs2RaVCl6,Cs,Ra,V,Cl,1,2,2,-1,1.88,1.48,0.79,1.135,1.81,0.89,3.88,-1,1,0.67 +Cs2RaYbCl6,Cs,Ra,Yb,Cl,1,2,2,-1,1.88,1.48,1.02,1.25,1.81,0.85,4.13,-1,1,0.56 +Cs2RaZnCl6,Cs,Ra,Zn,Cl,1,2,2,-1,1.88,1.48,0.74,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2RbRhCl6,Cs,Rb,Rh,Cl,1,1,3,-1,1.88,1.52,0.66,1.0925,1.81,0.9,3.83,-1,1,0.7 +Cs2RbRuCl6,Cs,Rb,Ru,Cl,1,1,3,-1,1.88,1.52,0.68,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2RbSbCl6,Cs,Rb,Sb,Cl,1,1,3,-1,1.88,1.52,0.76,1.14,1.81,0.88,3.88,-1,1,0.67 +Cs2RbScCl6,Cs,Rb,Sc,Cl,1,1,3,-1,1.88,1.52,0.74,1.1325,1.81,0.89,3.87,-1,1,0.68 +Cs2RbSmCl6,Cs,Rb,Sm,Cl,1,1,3,-1,1.88,1.52,0.96,1.239,1.81,0.86,4.1,-1,1,0.57 +Cs2RbTaCl6,Cs,Rb,Ta,Cl,1,1,3,-1,1.88,1.52,0.72,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2RbTbCl6,Cs,Rb,Tb,Cl,1,1,3,-1,1.88,1.52,0.92,1.2215,1.81,0.86,4.05,-1,1,0.6 +Cs2RbTiCl6,Cs,Rb,Ti,Cl,1,1,3,-1,1.88,1.52,0.67,1.095,1.81,0.9,3.83,-1,1,0.69 +Cs2RbTlCl6,Cs,Rb,Tl,Cl,1,1,3,-1,1.88,1.52,0.88,1.2025,1.81,0.87,4,-1,1,0.62 +Cs2RbTmCl6,Cs,Rb,Tm,Cl,1,1,3,-1,1.88,1.52,0.88,1.2,1.81,0.87,4,-1,1,0.62 +Cs2RbUCl6,Cs,Rb,U,Cl,1,1,3,-1,1.88,1.52,1.02,1.2725,1.81,0.85,4.21,-1,-1,0.52 +Cs2RbVCl6,Cs,Rb,V,Cl,1,1,3,-1,1.88,1.52,0.64,1.08,1.81,0.9,3.82,-1,1,0.7 +Cs2RbYCl6,Cs,Rb,Y,Cl,1,1,3,-1,1.88,1.52,0.9,1.21,1.81,0.86,4.02,-1,1,0.61 +Cs2RbYbCl6,Cs,Rb,Yb,Cl,1,1,3,-1,1.88,1.52,0.87,1.194,1.81,0.87,3.98,-1,1,0.63 +Cs2RhTlCl6,Cs,Rh,Tl,Cl,1,3,1,-1,1.88,0.66,1.5,1.0825,1.81,0.9,3.82,-1,1,0.7 +Cs2RuTlCl6,Cs,Ru,Tl,Cl,1,3,1,-1,1.88,0.68,1.5,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2SbTlCl6,Cs,Sb,Tl,Cl,1,3,1,-1,1.88,0.76,1.5,1.13,1.81,0.89,3.87,-1,1,0.68 +Cs2ScTlCl6,Cs,Sc,Tl,Cl,1,3,1,-1,1.88,0.74,1.5,1.1225,1.81,0.89,3.86,-1,1,0.68 +Cs2SmSnCl6,Cs,Sm,Sn,Cl,1,2,2,-1,1.88,1.22,1.15,1.185,1.81,0.87,3.96,-1,1,0.64 +Cs2SmSrCl6,Cs,Sm,Sr,Cl,1,2,2,-1,1.88,1.22,1.18,1.2,1.81,0.87,4,-1,1,0.62 +Cs2SmTiCl6,Cs,Sm,Ti,Cl,1,2,2,-1,1.88,1.22,0.86,1.04,1.81,0.92,3.79,-1,1,0.71 +Cs2SmTlCl6,Cs,Sm,Tl,Cl,1,3,1,-1,1.88,0.96,1.5,1.229,1.81,0.86,4.07,-1,1,0.59 +Cs2SmTmCl6,Cs,Sm,Tm,Cl,1,2,2,-1,1.88,1.22,1.03,1.125,1.81,0.89,3.86,-1,1,0.68 +Cs2SmVCl6,Cs,Sm,V,Cl,1,2,2,-1,1.88,1.22,0.79,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2SmYbCl6,Cs,Sm,Yb,Cl,1,2,2,-1,1.88,1.22,1.02,1.12,1.81,0.89,3.86,-1,1,0.68 +Cs2SmZnCl6,Cs,Sm,Zn,Cl,1,2,2,-1,1.88,1.22,0.74,0.98,1.81,0.94,3.79,-1,1,0.71 +Cs2SnSrCl6,Cs,Sn,Sr,Cl,1,2,2,-1,1.88,1.15,1.18,1.165,1.81,0.88,3.93,-1,1,0.65 +Cs2SnTiCl6,Cs,Sn,Ti,Cl,1,2,2,-1,1.88,1.15,0.86,1.005,1.81,0.93,3.79,-1,1,0.71 +Cs2SnTmCl6,Cs,Sn,Tm,Cl,1,2,2,-1,1.88,1.15,1.03,1.09,1.81,0.9,3.82,-1,1,0.7 +Cs2SnVCl6,Cs,Sn,V,Cl,1,2,2,-1,1.88,1.15,0.79,0.97,1.81,0.94,3.79,-1,1,0.71 +Cs2SnYbCl6,Cs,Sn,Yb,Cl,1,2,2,-1,1.88,1.15,1.02,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2SnZnCl6,Cs,Sn,Zn,Cl,1,2,2,-1,1.88,1.15,0.74,0.945,1.81,0.95,3.81,-1,1,0.7 +Cs2SrTiCl6,Cs,Sr,Ti,Cl,1,2,2,-1,1.88,1.18,0.86,1.02,1.81,0.92,3.79,-1,1,0.71 +Cs2SrTmCl6,Cs,Sr,Tm,Cl,1,2,2,-1,1.88,1.18,1.03,1.105,1.81,0.9,3.84,-1,1,0.69 +Cs2SrVCl6,Cs,Sr,V,Cl,1,2,2,-1,1.88,1.18,0.79,0.985,1.81,0.93,3.79,-1,1,0.71 +Cs2SrYbCl6,Cs,Sr,Yb,Cl,1,2,2,-1,1.88,1.18,1.02,1.1,1.81,0.9,3.83,-1,1,0.69 +Cs2SrZnCl6,Cs,Sr,Zn,Cl,1,2,2,-1,1.88,1.18,0.74,0.96,1.81,0.94,3.8,-1,1,0.71 +Cs2TaTlCl6,Cs,Ta,Tl,Cl,1,3,1,-1,1.88,0.72,1.5,1.11,1.81,0.89,3.85,-1,1,0.69 +Cs2TbTlCl6,Cs,Tb,Tl,Cl,1,3,1,-1,1.88,0.92,1.5,1.2115,1.81,0.86,4.03,-1,1,0.61 +Cs2TiTlCl6,Cs,Ti,Tl,Cl,1,3,1,-1,1.88,0.67,1.5,1.085,1.81,0.9,3.82,-1,1,0.7 +Cs2TiTmCl6,Cs,Ti,Tm,Cl,1,2,2,-1,1.88,0.86,1.03,0.945,1.81,0.95,3.81,-1,1,0.7 +Cs2TiVCl6,Cs,Ti,V,Cl,1,2,2,-1,1.88,0.86,0.79,0.825,1.81,0.99,3.96,-1,1,0.64 +Cs2TiYbCl6,Cs,Ti,Yb,Cl,1,2,2,-1,1.88,0.86,1.02,0.94,1.81,0.95,3.81,-1,1,0.7 +Cs2TiZnCl6,Cs,Ti,Zn,Cl,1,2,2,-1,1.88,0.86,0.74,0.8,1.81,1,4.01,-1,1,0.61 +Cs2TlTmCl6,Cs,Tl,Tm,Cl,1,1,3,-1,1.88,1.5,0.88,1.19,1.81,0.87,3.98,-1,1,0.63 +Cs2TlUCl6,Cs,Tl,U,Cl,1,1,3,-1,1.88,1.5,1.02,1.2625,1.81,0.85,4.17,-1,1,0.54 +Cs2TlVCl6,Cs,Tl,V,Cl,1,1,3,-1,1.88,1.5,0.64,1.07,1.81,0.91,3.81,-1,1,0.7 +Cs2TlYCl6,Cs,Tl,Y,Cl,1,1,3,-1,1.88,1.5,0.9,1.2,1.81,0.87,4,-1,1,0.62 +Cs2TlYbCl6,Cs,Tl,Yb,Cl,1,1,3,-1,1.88,1.5,0.87,1.184,1.81,0.87,3.96,-1,1,0.64 +Cs2TmVCl6,Cs,Tm,V,Cl,1,2,2,-1,1.88,1.03,0.79,0.91,1.81,0.96,3.84,-1,1,0.69 +Cs2TmYbCl6,Cs,Tm,Yb,Cl,1,2,2,-1,1.88,1.03,1.02,1.025,1.81,0.92,3.79,-1,1,0.71 +Cs2TmZnCl6,Cs,Tm,Zn,Cl,1,2,2,-1,1.88,1.03,0.74,0.885,1.81,0.97,3.86,-1,1,0.68 +Cs2VYbCl6,Cs,V,Yb,Cl,1,2,2,-1,1.88,0.79,1.02,0.905,1.81,0.96,3.84,-1,1,0.69 +Cs2VZnCl6,Cs,V,Zn,Cl,1,2,2,-1,1.88,0.79,0.74,0.765,1.81,1.01,4.1,-1,1,0.57 +Cs2YbZnCl6,Cs,Yb,Zn,Cl,1,2,2,-1,1.88,1.02,0.74,0.88,1.81,0.97,3.87,-1,1,0.68 +MA2AcAgBr6,MA,Ac,Ag,Br,1,3,1,-1,2.17,1.12,1.15,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2AcAuBr6,MA,Ac,Au,Br,1,3,1,-1,2.17,1.12,1.37,1.245,1.96,0.91,3.71,-1,1,0.74 +MA2AcCsBr6,MA,Ac,Cs,Br,1,3,1,-1,2.17,1.12,1.67,1.395,1.96,0.87,3.93,-1,1,0.65 +MA2AcCuBr6,MA,Ac,Cu,Br,1,3,1,-1,2.17,1.12,0.77,0.945,1.96,1.01,3.84,-1,1,0.69 +MA2AcFrBr6,MA,Ac,Fr,Br,1,3,1,-1,2.17,1.12,1.8,1.46,1.96,0.85,4.09,-1,1,0.58 +MA2AcHgBr6,MA,Ac,Hg,Br,1,3,1,-1,2.17,1.12,1.19,1.155,1.96,0.94,3.68,-1,1,0.75 +MA2AcKBr6,MA,Ac,K,Br,1,3,1,-1,2.17,1.12,1.38,1.25,1.96,0.91,3.72,-1,1,0.74 +MA2AcLiBr6,MA,Ac,Li,Br,1,3,1,-1,2.17,1.12,0.76,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2AcNaBr6,MA,Ac,Na,Br,1,3,1,-1,2.17,1.12,1.02,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2AcPdBr6,MA,Ac,Pd,Br,1,3,1,-1,2.17,1.12,0.59,0.855,1.96,1.04,4.02,-1,1,0.61 +MA2AcRbBr6,MA,Ac,Rb,Br,1,3,1,-1,2.17,1.12,1.52,1.32,1.96,0.89,3.79,-1,1,0.71 +MA2AcTlBr6,MA,Ac,Tl,Br,1,3,1,-1,2.17,1.12,1.5,1.31,1.96,0.89,3.78,-1,1,0.71 +MA2AgAlBr6,MA,Ag,Al,Br,1,1,3,-1,2.17,1.15,0.54,0.8425,1.96,1.04,4.05,-1,1,0.6 +MA2AgAmBr6,MA,Ag,Am,Br,1,1,3,-1,2.17,1.15,0.98,1.0625,1.96,0.97,3.7,-1,1,0.74 +MA2AgAsBr6,MA,Ag,As,Br,1,1,3,-1,2.17,1.15,0.58,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2AgAuBr6,MA,Ag,Au,Br,1,1,3,-1,2.17,1.15,0.85,1,1.96,0.99,3.76,-1,1,0.72 +MA2AgBBr6,MA,Ag,B,Br,1,1,3,-1,2.17,1.15,0.27,0.71,1.96,1.09,4.5,-1,-1,0.39 +MA2AgBiBr6,MA,Ag,Bi,Br,1,1,3,-1,2.17,1.15,1.03,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2AgBkBr6,MA,Ag,Bk,Br,1,1,3,-1,2.17,1.15,0.96,1.055,1.96,0.97,3.71,-1,1,0.74 +MA2AgCeBr6,MA,Ag,Ce,Br,1,1,3,-1,2.17,1.15,1.01,1.08,1.96,0.96,3.69,-1,1,0.75 +MA2AgCfBr6,MA,Ag,Cf,Br,1,1,3,-1,2.17,1.15,0.95,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2AgCmBr6,MA,Ag,Cm,Br,1,1,3,-1,2.17,1.15,0.97,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2AgCoBr6,MA,Ag,Co,Br,1,1,3,-1,2.17,1.15,0.61,0.88,1.96,1.03,3.96,-1,1,0.64 +MA2AgCrBr6,MA,Ag,Cr,Br,1,1,3,-1,2.17,1.15,0.62,0.8825,1.96,1.03,3.95,-1,1,0.64 +MA2AgCuBr6,MA,Ag,Cu,Br,1,1,3,-1,2.17,1.15,0.54,0.845,1.96,1.04,4.04,-1,1,0.6 +MA2AgDyBr6,MA,Ag,Dy,Br,1,1,3,-1,2.17,1.15,0.91,1.031,1.96,0.98,3.73,-1,1,0.73 +MA2AgErBr6,MA,Ag,Er,Br,1,1,3,-1,2.17,1.15,0.89,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2AgEuBr6,MA,Ag,Eu,Br,1,1,3,-1,2.17,1.15,0.95,1.0485,1.96,0.97,3.71,-1,1,0.74 +MA2AgFeBr6,MA,Ag,Fe,Br,1,1,3,-1,2.17,1.15,0.64,0.8975,1.96,1.02,3.92,-1,1,0.65 +MA2AgGaBr6,MA,Ag,Ga,Br,1,1,3,-1,2.17,1.15,0.62,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2AgGdBr6,MA,Ag,Gd,Br,1,1,3,-1,2.17,1.15,0.94,1.044,1.96,0.97,3.72,-1,1,0.74 +MA2AgHoBr6,MA,Ag,Ho,Br,1,1,3,-1,2.17,1.15,0.9,1.0255,1.96,0.98,3.73,-1,1,0.73 +MA2AgInBr6,MA,Ag,In,Br,1,1,3,-1,2.17,1.15,0.8,0.975,1.96,1,3.79,-1,1,0.71 +MA2AgIrBr6,MA,Ag,Ir,Br,1,1,3,-1,2.17,1.15,0.68,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2AgLaBr6,MA,Ag,La,Br,1,1,3,-1,2.17,1.15,1.03,1.091,1.96,0.96,3.69,-1,1,0.75 +MA2AgLuBr6,MA,Ag,Lu,Br,1,1,3,-1,2.17,1.15,0.86,1.0055,1.96,0.98,3.75,-1,1,0.72 +MA2AgMnBr6,MA,Ag,Mn,Br,1,1,3,-1,2.17,1.15,0.64,0.8975,1.96,1.02,3.92,-1,1,0.65 +MA2AgMoBr6,MA,Ag,Mo,Br,1,1,3,-1,2.17,1.15,0.69,0.92,1.96,1.01,3.88,-1,1,0.67 +MA2AgNBr6,MA,Ag,N,Br,1,1,3,-1,2.17,1.15,0.16,0.655,1.96,1.12,4.76,-1,-1,0.28 +MA2AgNbBr6,MA,Ag,Nb,Br,1,1,3,-1,2.17,1.15,0.72,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2AgNdBr6,MA,Ag,Nd,Br,1,1,3,-1,2.17,1.15,0.98,1.0665,1.96,0.96,3.7,-1,1,0.74 +MA2AgNiBr6,MA,Ag,Ni,Br,1,1,3,-1,2.17,1.15,0.6,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2AgNpBr6,MA,Ag,Np,Br,1,1,3,-1,2.17,1.15,1.01,1.08,1.96,0.96,3.69,-1,1,0.75 +MA2AgPBr6,MA,Ag,P,Br,1,1,3,-1,2.17,1.15,0.44,0.795,1.96,1.06,4.18,-1,-1,0.53 +MA2AgPaBr6,MA,Ag,Pa,Br,1,1,3,-1,2.17,1.15,1.04,1.095,1.96,0.96,3.69,-1,1,0.75 +MA2AgPdBr6,MA,Ag,Pd,Br,1,1,3,-1,2.17,1.15,0.76,0.955,1.96,1,3.82,-1,1,0.7 +MA2AgPmBr6,MA,Ag,Pm,Br,1,1,3,-1,2.17,1.15,0.97,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2AgPrBr6,MA,Ag,Pr,Br,1,1,3,-1,2.17,1.15,0.99,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2AgPuBr6,MA,Ag,Pu,Br,1,1,3,-1,2.17,1.15,1,1.075,1.96,0.96,3.7,-1,1,0.75 +MA2AgRhBr6,MA,Ag,Rh,Br,1,1,3,-1,2.17,1.15,0.66,0.9075,1.96,1.02,3.9,-1,1,0.66 +MA2AgRuBr6,MA,Ag,Ru,Br,1,1,3,-1,2.17,1.15,0.68,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2AgSbBr6,MA,Ag,Sb,Br,1,1,3,-1,2.17,1.15,0.76,0.955,1.96,1,3.82,-1,1,0.7 +MA2AgScBr6,MA,Ag,Sc,Br,1,1,3,-1,2.17,1.15,0.74,0.9475,1.96,1,3.83,-1,1,0.69 +MA2AgSmBr6,MA,Ag,Sm,Br,1,1,3,-1,2.17,1.15,0.96,1.054,1.96,0.97,3.71,-1,1,0.74 +MA2AgTaBr6,MA,Ag,Ta,Br,1,1,3,-1,2.17,1.15,0.72,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2AgTbBr6,MA,Ag,Tb,Br,1,1,3,-1,2.17,1.15,0.92,1.0365,1.96,0.97,3.72,-1,1,0.74 +MA2AgTiBr6,MA,Ag,Ti,Br,1,1,3,-1,2.17,1.15,0.67,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2AgTlBr6,MA,Ag,Tl,Br,1,1,3,-1,2.17,1.15,0.88,1.0175,1.96,0.98,3.74,-1,1,0.73 +MA2AgTmBr6,MA,Ag,Tm,Br,1,1,3,-1,2.17,1.15,0.88,1.015,1.96,0.98,3.74,-1,1,0.73 +MA2AgUBr6,MA,Ag,U,Br,1,1,3,-1,2.17,1.15,1.02,1.0875,1.96,0.96,3.69,-1,1,0.75 +MA2AgVBr6,MA,Ag,V,Br,1,1,3,-1,2.17,1.15,0.64,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2AgYBr6,MA,Ag,Y,Br,1,1,3,-1,2.17,1.15,0.9,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2AgYbBr6,MA,Ag,Yb,Br,1,1,3,-1,2.17,1.15,0.87,1.009,1.96,0.98,3.75,-1,1,0.73 +MA2AlAuBr6,MA,Al,Au,Br,1,3,1,-1,2.17,0.54,1.37,0.9525,1.96,1,3.82,-1,1,0.7 +MA2AlCsBr6,MA,Al,Cs,Br,1,3,1,-1,2.17,0.54,1.67,1.1025,1.96,0.95,3.68,-1,1,0.75 +MA2AlCuBr6,MA,Al,Cu,Br,1,3,1,-1,2.17,0.54,0.77,0.6525,1.96,1.12,4.77,-1,-1,0.28 +MA2AlFrBr6,MA,Al,Fr,Br,1,3,1,-1,2.17,0.54,1.8,1.1675,1.96,0.93,3.68,-1,1,0.75 +MA2AlHgBr6,MA,Al,Hg,Br,1,3,1,-1,2.17,0.54,1.19,0.8625,1.96,1.03,4,-1,1,0.62 +MA2AlKBr6,MA,Al,K,Br,1,3,1,-1,2.17,0.54,1.38,0.9575,1.96,1,3.82,-1,1,0.7 +MA2AlLiBr6,MA,Al,Li,Br,1,3,1,-1,2.17,0.54,0.76,0.6475,1.96,1.12,4.8,-1,-1,0.27 +MA2AlNaBr6,MA,Al,Na,Br,1,3,1,-1,2.17,0.54,1.02,0.7775,1.96,1.07,4.24,-1,-1,0.5 +MA2AlPdBr6,MA,Al,Pd,Br,1,3,1,-1,2.17,0.54,0.59,0.5625,1.96,1.16,5.34,-1,-1,0.13 +MA2AlRbBr6,MA,Al,Rb,Br,1,3,1,-1,2.17,0.54,1.52,1.0275,1.96,0.98,3.73,-1,1,0.73 +MA2AlTlBr6,MA,Al,Tl,Br,1,3,1,-1,2.17,0.54,1.5,1.0175,1.96,0.98,3.74,-1,1,0.73 +MA2AmAuBr6,MA,Am,Au,Br,1,3,1,-1,2.17,0.98,1.37,1.1725,1.96,0.93,3.68,-1,1,0.75 +MA2AmBaBr6,MA,Am,Ba,Br,1,2,2,-1,2.17,1.21,1.35,1.28,1.96,0.9,3.74,-1,1,0.73 +MA2AmBeBr6,MA,Am,Be,Br,1,2,2,-1,2.17,1.21,0.45,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2AmCaBr6,MA,Am,Ca,Br,1,2,2,-1,2.17,1.21,1,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2AmCdBr6,MA,Am,Cd,Br,1,2,2,-1,2.17,1.21,0.95,1.08,1.96,0.96,3.69,-1,1,0.75 +MA2AmCoBr6,MA,Am,Co,Br,1,2,2,-1,2.17,1.21,0.74,0.9775,1.96,0.99,3.79,-1,1,0.71 +MA2AmCrBr6,MA,Am,Cr,Br,1,2,2,-1,2.17,1.21,0.8,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2AmCsBr6,MA,Am,Cs,Br,1,3,1,-1,2.17,0.98,1.67,1.3225,1.96,0.89,3.8,-1,1,0.71 +MA2AmCuBr6,MA,Am,Cu,Br,1,3,1,-1,2.17,0.98,0.77,0.8725,1.96,1.03,3.98,-1,1,0.63 +MA2AmDyBr6,MA,Am,Dy,Br,1,2,2,-1,2.17,1.21,1.07,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2AmEuBr6,MA,Am,Eu,Br,1,2,2,-1,2.17,1.21,1.17,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2AmFeBr6,MA,Am,Fe,Br,1,2,2,-1,2.17,1.21,0.78,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2AmFrBr6,MA,Am,Fr,Br,1,3,1,-1,2.17,0.98,1.8,1.3875,1.96,0.87,3.91,-1,1,0.66 +MA2AmGeBr6,MA,Am,Ge,Br,1,2,2,-1,2.17,1.21,0.73,0.97,1.96,1,3.8,-1,1,0.71 +MA2AmHgBr6,MA,Am,Hg,Br,1,3,1,-1,2.17,0.98,1.19,1.0825,1.96,0.96,3.69,-1,1,0.75 +MA2AmKBr6,MA,Am,K,Br,1,3,1,-1,2.17,0.98,1.38,1.1775,1.96,0.93,3.68,-1,1,0.75 +MA2AmLiBr6,MA,Am,Li,Br,1,3,1,-1,2.17,0.98,0.76,0.8675,1.96,1.03,3.99,-1,1,0.62 +MA2AmMgBr6,MA,Am,Mg,Br,1,2,2,-1,2.17,1.21,0.72,0.965,1.96,1,3.81,-1,1,0.7 +MA2AmMnBr6,MA,Am,Mn,Br,1,2,2,-1,2.17,1.21,0.83,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2AmNaBr6,MA,Am,Na,Br,1,3,1,-1,2.17,0.98,1.02,0.9975,1.96,0.99,3.76,-1,1,0.72 +MA2AmNdBr6,MA,Am,Nd,Br,1,2,2,-1,2.17,1.21,1.29,1.25,1.96,0.91,3.72,-1,1,0.74 +MA2AmNiBr6,MA,Am,Ni,Br,1,2,2,-1,2.17,1.21,0.69,0.95,1.96,1,3.83,-1,1,0.69 +MA2AmNoBr6,MA,Am,No,Br,1,2,2,-1,2.17,1.21,1.1,1.155,1.96,0.94,3.68,-1,1,0.75 +MA2AmNpBr6,MA,Am,Np,Br,1,2,2,-1,2.17,1.21,1.1,1.155,1.96,0.94,3.68,-1,1,0.75 +MA2AmPbBr6,MA,Am,Pb,Br,1,2,2,-1,2.17,1.21,1.19,1.2,1.96,0.92,3.69,-1,1,0.75 +MA2AmPdBr6,MA,Am,Pd,Br,1,3,1,-1,2.17,0.98,0.59,0.7825,1.96,1.06,4.22,-1,-1,0.51 +MA2AmPtBr6,MA,Am,Pt,Br,1,2,2,-1,2.17,1.21,0.8,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2AmRaBr6,MA,Am,Ra,Br,1,2,2,-1,2.17,1.21,1.48,1.345,1.96,0.88,3.83,-1,1,0.69 +MA2AmRbBr6,MA,Am,Rb,Br,1,3,1,-1,2.17,0.98,1.52,1.2475,1.96,0.91,3.71,-1,1,0.74 +MA2AmSmBr6,MA,Am,Sm,Br,1,2,2,-1,2.17,1.21,1.22,1.215,1.96,0.92,3.69,-1,1,0.75 +MA2AmSnBr6,MA,Am,Sn,Br,1,2,2,-1,2.17,1.21,1.15,1.18,1.96,0.93,3.68,-1,1,0.75 +MA2AmSrBr6,MA,Am,Sr,Br,1,2,2,-1,2.17,1.21,1.18,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2AmTiBr6,MA,Am,Ti,Br,1,2,2,-1,2.17,1.21,0.86,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2AmTlBr6,MA,Am,Tl,Br,1,3,1,-1,2.17,0.98,1.5,1.2375,1.96,0.91,3.71,-1,1,0.74 +MA2AmTmBr6,MA,Am,Tm,Br,1,2,2,-1,2.17,1.21,1.03,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2AmVBr6,MA,Am,V,Br,1,2,2,-1,2.17,1.21,0.79,1,1.96,0.99,3.76,-1,1,0.72 +MA2AmYbBr6,MA,Am,Yb,Br,1,2,2,-1,2.17,1.21,1.02,1.115,1.96,0.95,3.68,-1,1,0.75 +MA2AmZnBr6,MA,Am,Zn,Br,1,2,2,-1,2.17,1.21,0.74,0.975,1.96,1,3.79,-1,1,0.71 +MA2AsAuBr6,MA,As,Au,Br,1,3,1,-1,2.17,0.58,1.37,0.975,1.96,1,3.79,-1,1,0.71 +MA2AsCsBr6,MA,As,Cs,Br,1,3,1,-1,2.17,0.58,1.67,1.125,1.96,0.95,3.68,-1,1,0.75 +MA2AsCuBr6,MA,As,Cu,Br,1,3,1,-1,2.17,0.58,0.77,0.675,1.96,1.11,4.66,-1,-1,0.32 +MA2AsFrBr6,MA,As,Fr,Br,1,3,1,-1,2.17,0.58,1.8,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2AsHgBr6,MA,As,Hg,Br,1,3,1,-1,2.17,0.58,1.19,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2AsKBr6,MA,As,K,Br,1,3,1,-1,2.17,0.58,1.38,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2AsLiBr6,MA,As,Li,Br,1,3,1,-1,2.17,0.58,0.76,0.67,1.96,1.11,4.68,-1,-1,0.31 +MA2AsNaBr6,MA,As,Na,Br,1,3,1,-1,2.17,0.58,1.02,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2AsPdBr6,MA,As,Pd,Br,1,3,1,-1,2.17,0.58,0.59,0.585,1.96,1.15,5.18,-1,-1,0.16 +MA2AsRbBr6,MA,As,Rb,Br,1,3,1,-1,2.17,0.58,1.52,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2AsTlBr6,MA,As,Tl,Br,1,3,1,-1,2.17,0.58,1.5,1.04,1.96,0.97,3.72,-1,1,0.74 +MA2AuBBr6,MA,Au,B,Br,1,1,3,-1,2.17,1.37,0.27,0.82,1.96,1.05,4.11,-1,1,0.57 +MA2AuBiBr6,MA,Au,Bi,Br,1,1,3,-1,2.17,1.37,1.03,1.2,1.96,0.92,3.69,-1,1,0.75 +MA2AuBkBr6,MA,Au,Bk,Br,1,1,3,-1,2.17,1.37,0.96,1.165,1.96,0.93,3.68,-1,1,0.75 +MA2AuCeBr6,MA,Au,Ce,Br,1,1,3,-1,2.17,1.37,1.01,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2AuCfBr6,MA,Au,Cf,Br,1,1,3,-1,2.17,1.37,0.95,1.16,1.96,0.94,3.68,-1,1,0.75 +MA2AuCmBr6,MA,Au,Cm,Br,1,1,3,-1,2.17,1.37,0.97,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2AuCoBr6,MA,Au,Co,Br,1,1,3,-1,2.17,1.37,0.61,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2AuCrBr6,MA,Au,Cr,Br,1,1,3,-1,2.17,1.37,0.62,0.9925,1.96,0.99,3.77,-1,1,0.72 +MA2AuCsBr6,MA,Au,Cs,Br,1,3,1,-1,2.17,0.85,1.67,1.26,1.96,0.91,3.72,-1,1,0.74 +MA2AuCuBr6,MA,Au,Cu,Br,1,1,3,-1,2.17,1.37,0.54,0.955,1.96,1,3.82,-1,1,0.7 +MA2AuDyBr6,MA,Au,Dy,Br,1,1,3,-1,2.17,1.37,0.91,1.141,1.96,0.94,3.68,-1,1,0.75 +MA2AuErBr6,MA,Au,Er,Br,1,1,3,-1,2.17,1.37,0.89,1.13,1.96,0.95,3.68,-1,1,0.75 +MA2AuEuBr6,MA,Au,Eu,Br,1,1,3,-1,2.17,1.37,0.95,1.1585,1.96,0.94,3.68,-1,1,0.75 +MA2AuFeBr6,MA,Au,Fe,Br,1,1,3,-1,2.17,1.37,0.64,1.0075,1.96,0.98,3.75,-1,1,0.72 +MA2AuFrBr6,MA,Au,Fr,Br,1,3,1,-1,2.17,0.85,1.8,1.325,1.96,0.89,3.8,-1,1,0.71 +MA2AuGaBr6,MA,Au,Ga,Br,1,1,3,-1,2.17,1.37,0.62,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2AuGdBr6,MA,Au,Gd,Br,1,1,3,-1,2.17,1.37,0.94,1.154,1.96,0.94,3.68,-1,1,0.75 +MA2AuHgBr6,MA,Au,Hg,Br,1,3,1,-1,2.17,0.85,1.19,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2AuHoBr6,MA,Au,Ho,Br,1,1,3,-1,2.17,1.37,0.9,1.1355,1.96,0.94,3.68,-1,1,0.75 +MA2AuInBr6,MA,Au,In,Br,1,1,3,-1,2.17,1.37,0.8,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2AuIrBr6,MA,Au,Ir,Br,1,1,3,-1,2.17,1.37,0.68,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2AuKBr6,MA,Au,K,Br,1,3,1,-1,2.17,0.85,1.38,1.115,1.96,0.95,3.68,-1,1,0.75 +MA2AuLaBr6,MA,Au,La,Br,1,1,3,-1,2.17,1.37,1.03,1.201,1.96,0.92,3.69,-1,1,0.75 +MA2AuLiBr6,MA,Au,Li,Br,1,3,1,-1,2.17,0.85,0.76,0.805,1.96,1.06,4.15,-1,1,0.55 +MA2AuLuBr6,MA,Au,Lu,Br,1,1,3,-1,2.17,1.37,0.86,1.1155,1.96,0.95,3.68,-1,1,0.75 +MA2AuMnBr6,MA,Au,Mn,Br,1,1,3,-1,2.17,1.37,0.64,1.0075,1.96,0.98,3.75,-1,1,0.72 +MA2AuMoBr6,MA,Au,Mo,Br,1,1,3,-1,2.17,1.37,0.69,1.03,1.96,0.98,3.73,-1,1,0.73 +MA2AuNBr6,MA,Au,N,Br,1,1,3,-1,2.17,1.37,0.16,0.765,1.96,1.07,4.28,-1,-1,0.48 +MA2AuNaBr6,MA,Au,Na,Br,1,3,1,-1,2.17,0.85,1.02,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2AuNbBr6,MA,Au,Nb,Br,1,1,3,-1,2.17,1.37,0.72,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2AuNdBr6,MA,Au,Nd,Br,1,1,3,-1,2.17,1.37,0.98,1.1765,1.96,0.93,3.68,-1,1,0.75 +MA2AuNiBr6,MA,Au,Ni,Br,1,1,3,-1,2.17,1.37,0.6,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2AuNpBr6,MA,Au,Np,Br,1,1,3,-1,2.17,1.37,1.01,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2AuPBr6,MA,Au,P,Br,1,1,3,-1,2.17,1.37,0.44,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2AuPaBr6,MA,Au,Pa,Br,1,1,3,-1,2.17,1.37,1.04,1.205,1.96,0.92,3.69,-1,1,0.75 +MA2AuPdBr6,MA,Au,Pd,Br,1,1,3,-1,2.17,1.37,0.76,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2AuPmBr6,MA,Au,Pm,Br,1,1,3,-1,2.17,1.37,0.97,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2AuPrBr6,MA,Au,Pr,Br,1,1,3,-1,2.17,1.37,0.99,1.18,1.96,0.93,3.68,-1,1,0.75 +MA2AuPuBr6,MA,Au,Pu,Br,1,1,3,-1,2.17,1.37,1,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2AuRbBr6,MA,Au,Rb,Br,1,3,1,-1,2.17,0.85,1.52,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2AuRhBr6,MA,Au,Rh,Br,1,1,3,-1,2.17,1.37,0.66,1.0175,1.96,0.98,3.74,-1,1,0.73 +MA2AuRuBr6,MA,Au,Ru,Br,1,1,3,-1,2.17,1.37,0.68,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2AuSbBr6,MA,Au,Sb,Br,1,1,3,-1,2.17,1.37,0.76,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2AuScBr6,MA,Au,Sc,Br,1,1,3,-1,2.17,1.37,0.74,1.0575,1.96,0.97,3.71,-1,1,0.74 +MA2AuSmBr6,MA,Au,Sm,Br,1,1,3,-1,2.17,1.37,0.96,1.164,1.96,0.93,3.68,-1,1,0.75 +MA2AuTaBr6,MA,Au,Ta,Br,1,1,3,-1,2.17,1.37,0.72,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2AuTbBr6,MA,Au,Tb,Br,1,1,3,-1,2.17,1.37,0.92,1.1465,1.96,0.94,3.68,-1,1,0.75 +MA2AuTiBr6,MA,Au,Ti,Br,1,1,3,-1,2.17,1.37,0.67,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2AuTlBr6,MA,Au,Tl,Br,1,1,3,-1,2.17,1.37,0.88,1.1275,1.96,0.95,3.68,-1,1,0.75 +MA2AuTmBr6,MA,Au,Tm,Br,1,1,3,-1,2.17,1.37,0.88,1.125,1.96,0.95,3.68,-1,1,0.75 +MA2AuUBr6,MA,Au,U,Br,1,1,3,-1,2.17,1.37,1.02,1.1975,1.96,0.92,3.68,-1,1,0.75 +MA2AuVBr6,MA,Au,V,Br,1,1,3,-1,2.17,1.37,0.64,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2AuYBr6,MA,Au,Y,Br,1,1,3,-1,2.17,1.37,0.9,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2AuYbBr6,MA,Au,Yb,Br,1,1,3,-1,2.17,1.37,0.87,1.119,1.96,0.95,3.68,-1,1,0.75 +MA2BCsBr6,MA,B,Cs,Br,1,3,1,-1,2.17,0.27,1.67,0.97,1.96,1,3.8,-1,1,0.71 +MA2BCuBr6,MA,B,Cu,Br,1,3,1,-1,2.17,0.27,0.77,0.52,1.96,1.18,5.69,-1,-1,0.08 +MA2BFrBr6,MA,B,Fr,Br,1,3,1,-1,2.17,0.27,1.8,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2BHgBr6,MA,B,Hg,Br,1,3,1,-1,2.17,0.27,1.19,0.73,1.96,1.09,4.41,-1,-1,0.42 +MA2BKBr6,MA,B,K,Br,1,3,1,-1,2.17,0.27,1.38,0.825,1.96,1.05,4.1,-1,1,0.57 +MA2BLiBr6,MA,B,Li,Br,1,3,1,-1,2.17,0.27,0.76,0.515,1.96,1.18,5.74,-1,-1,0.08 +MA2BNaBr6,MA,B,Na,Br,1,3,1,-1,2.17,0.27,1.02,0.645,1.96,1.12,4.81,-1,-1,0.26 +MA2BPdBr6,MA,B,Pd,Br,1,3,1,-1,2.17,0.27,0.59,0.43,1.96,1.22,6.68,-1,-1,0.02 +MA2BRbBr6,MA,B,Rb,Br,1,3,1,-1,2.17,0.27,1.52,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2BTlBr6,MA,B,Tl,Br,1,3,1,-1,2.17,0.27,1.5,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2BaBeBr6,MA,Ba,Be,Br,1,2,2,-1,2.17,1.35,0.45,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2BaCaBr6,MA,Ba,Ca,Br,1,2,2,-1,2.17,1.35,1,1.175,1.96,0.93,3.68,-1,1,0.75 +MA2BaCdBr6,MA,Ba,Cd,Br,1,2,2,-1,2.17,1.35,0.95,1.15,1.96,0.94,3.68,-1,1,0.75 +MA2BaCoBr6,MA,Ba,Co,Br,1,2,2,-1,2.17,1.35,0.74,1.0475,1.96,0.97,3.72,-1,1,0.74 +MA2BaCrBr6,MA,Ba,Cr,Br,1,2,2,-1,2.17,1.35,0.8,1.075,1.96,0.96,3.7,-1,1,0.75 +MA2BaCuBr6,MA,Ba,Cu,Br,1,2,2,-1,2.17,1.35,0.73,1.04,1.96,0.97,3.72,-1,1,0.74 +MA2BaDyBr6,MA,Ba,Dy,Br,1,2,2,-1,2.17,1.35,1.07,1.21,1.96,0.92,3.69,-1,1,0.75 +MA2BaEuBr6,MA,Ba,Eu,Br,1,2,2,-1,2.17,1.35,1.17,1.26,1.96,0.91,3.72,-1,1,0.74 +MA2BaFeBr6,MA,Ba,Fe,Br,1,2,2,-1,2.17,1.35,0.78,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2BaGeBr6,MA,Ba,Ge,Br,1,2,2,-1,2.17,1.35,0.73,1.04,1.96,0.97,3.72,-1,1,0.74 +MA2BaHgBr6,MA,Ba,Hg,Br,1,2,2,-1,2.17,1.35,1.02,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2BaMgBr6,MA,Ba,Mg,Br,1,2,2,-1,2.17,1.35,0.72,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2BaMnBr6,MA,Ba,Mn,Br,1,2,2,-1,2.17,1.35,0.83,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2BaNdBr6,MA,Ba,Nd,Br,1,2,2,-1,2.17,1.35,1.29,1.32,1.96,0.89,3.79,-1,1,0.71 +MA2BaNiBr6,MA,Ba,Ni,Br,1,2,2,-1,2.17,1.35,0.69,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2BaNoBr6,MA,Ba,No,Br,1,2,2,-1,2.17,1.35,1.1,1.225,1.96,0.92,3.7,-1,1,0.75 +MA2BaNpBr6,MA,Ba,Np,Br,1,2,2,-1,2.17,1.35,1.1,1.225,1.96,0.92,3.7,-1,1,0.75 +MA2BaPbBr6,MA,Ba,Pb,Br,1,2,2,-1,2.17,1.35,1.19,1.27,1.96,0.9,3.73,-1,1,0.73 +MA2BaPdBr6,MA,Ba,Pd,Br,1,2,2,-1,2.17,1.35,0.86,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2BaPtBr6,MA,Ba,Pt,Br,1,2,2,-1,2.17,1.35,0.8,1.075,1.96,0.96,3.7,-1,1,0.75 +MA2BaRaBr6,MA,Ba,Ra,Br,1,2,2,-1,2.17,1.35,1.48,1.415,1.96,0.87,3.97,-1,1,0.63 +MA2BaSmBr6,MA,Ba,Sm,Br,1,2,2,-1,2.17,1.35,1.22,1.285,1.96,0.9,3.75,-1,1,0.73 +MA2BaSnBr6,MA,Ba,Sn,Br,1,2,2,-1,2.17,1.35,1.15,1.25,1.96,0.91,3.72,-1,1,0.74 +MA2BaSrBr6,MA,Ba,Sr,Br,1,2,2,-1,2.17,1.35,1.18,1.265,1.96,0.91,3.73,-1,1,0.73 +MA2BaTiBr6,MA,Ba,Ti,Br,1,2,2,-1,2.17,1.35,0.86,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2BaTmBr6,MA,Ba,Tm,Br,1,2,2,-1,2.17,1.35,1.03,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2BaVBr6,MA,Ba,V,Br,1,2,2,-1,2.17,1.35,0.79,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2BaYbBr6,MA,Ba,Yb,Br,1,2,2,-1,2.17,1.35,1.02,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2BaZnBr6,MA,Ba,Zn,Br,1,2,2,-1,2.17,1.35,0.74,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2BeCaBr6,MA,Be,Ca,Br,1,2,2,-1,2.17,0.45,1,0.725,1.96,1.09,4.43,-1,-1,0.41 +MA2BeCdBr6,MA,Be,Cd,Br,1,2,2,-1,2.17,0.45,0.95,0.7,1.96,1.1,4.54,-1,-1,0.37 +MA2BeCoBr6,MA,Be,Co,Br,1,2,2,-1,2.17,0.45,0.74,0.5975,1.96,1.14,5.1,-1,-1,0.18 +MA2BeCrBr6,MA,Be,Cr,Br,1,2,2,-1,2.17,0.45,0.8,0.625,1.96,1.13,4.93,-1,-1,0.23 +MA2BeCuBr6,MA,Be,Cu,Br,1,2,2,-1,2.17,0.45,0.73,0.59,1.96,1.15,5.15,-1,-1,0.17 +MA2BeDyBr6,MA,Be,Dy,Br,1,2,2,-1,2.17,0.45,1.07,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2BeEuBr6,MA,Be,Eu,Br,1,2,2,-1,2.17,0.45,1.17,0.81,1.96,1.05,4.14,-1,1,0.55 +MA2BeFeBr6,MA,Be,Fe,Br,1,2,2,-1,2.17,0.45,0.78,0.615,1.96,1.13,4.99,-1,-1,0.21 +MA2BeGeBr6,MA,Be,Ge,Br,1,2,2,-1,2.17,0.45,0.73,0.59,1.96,1.15,5.15,-1,-1,0.17 +MA2BeHgBr6,MA,Be,Hg,Br,1,2,2,-1,2.17,0.45,1.02,0.735,1.96,1.08,4.39,-1,-1,0.43 +MA2BeMgBr6,MA,Be,Mg,Br,1,2,2,-1,2.17,0.45,0.72,0.585,1.96,1.15,5.18,-1,-1,0.16 +MA2BeMnBr6,MA,Be,Mn,Br,1,2,2,-1,2.17,0.45,0.83,0.64,1.96,1.12,4.84,-1,-1,0.25 +MA2BeNdBr6,MA,Be,Nd,Br,1,2,2,-1,2.17,0.45,1.29,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2BeNiBr6,MA,Be,Ni,Br,1,2,2,-1,2.17,0.45,0.69,0.57,1.96,1.15,5.29,-1,-1,0.14 +MA2BeNoBr6,MA,Be,No,Br,1,2,2,-1,2.17,0.45,1.1,0.775,1.96,1.07,4.25,-1,-1,0.5 +MA2BeNpBr6,MA,Be,Np,Br,1,2,2,-1,2.17,0.45,1.1,0.775,1.96,1.07,4.25,-1,-1,0.5 +MA2BePbBr6,MA,Be,Pb,Br,1,2,2,-1,2.17,0.45,1.19,0.82,1.96,1.05,4.11,-1,1,0.57 +MA2BePdBr6,MA,Be,Pd,Br,1,2,2,-1,2.17,0.45,0.86,0.655,1.96,1.12,4.76,-1,-1,0.28 +MA2BePtBr6,MA,Be,Pt,Br,1,2,2,-1,2.17,0.45,0.8,0.625,1.96,1.13,4.93,-1,-1,0.23 +MA2BeRaBr6,MA,Be,Ra,Br,1,2,2,-1,2.17,0.45,1.48,0.965,1.96,1,3.81,-1,1,0.7 +MA2BeSmBr6,MA,Be,Sm,Br,1,2,2,-1,2.17,0.45,1.22,0.835,1.96,1.04,4.07,-1,1,0.59 +MA2BeSnBr6,MA,Be,Sn,Br,1,2,2,-1,2.17,0.45,1.15,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2BeSrBr6,MA,Be,Sr,Br,1,2,2,-1,2.17,0.45,1.18,0.815,1.96,1.05,4.12,-1,1,0.56 +MA2BeTiBr6,MA,Be,Ti,Br,1,2,2,-1,2.17,0.45,0.86,0.655,1.96,1.12,4.76,-1,-1,0.28 +MA2BeTmBr6,MA,Be,Tm,Br,1,2,2,-1,2.17,0.45,1.03,0.74,1.96,1.08,4.37,-1,-1,0.44 +MA2BeVBr6,MA,Be,V,Br,1,2,2,-1,2.17,0.45,0.79,0.62,1.96,1.13,4.96,-1,-1,0.22 +MA2BeYbBr6,MA,Be,Yb,Br,1,2,2,-1,2.17,0.45,1.02,0.735,1.96,1.08,4.39,-1,-1,0.43 +MA2BeZnBr6,MA,Be,Zn,Br,1,2,2,-1,2.17,0.45,0.74,0.595,1.96,1.14,5.11,-1,-1,0.18 +MA2BiCsBr6,MA,Bi,Cs,Br,1,3,1,-1,2.17,1.03,1.67,1.35,1.96,0.88,3.84,-1,1,0.69 +MA2BiCuBr6,MA,Bi,Cu,Br,1,3,1,-1,2.17,1.03,0.77,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2BiFrBr6,MA,Bi,Fr,Br,1,3,1,-1,2.17,1.03,1.8,1.415,1.96,0.87,3.97,-1,1,0.63 +MA2BiHgBr6,MA,Bi,Hg,Br,1,3,1,-1,2.17,1.03,1.19,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2BiKBr6,MA,Bi,K,Br,1,3,1,-1,2.17,1.03,1.38,1.205,1.96,0.92,3.69,-1,1,0.75 +MA2BiLiBr6,MA,Bi,Li,Br,1,3,1,-1,2.17,1.03,0.76,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2BiNaBr6,MA,Bi,Na,Br,1,3,1,-1,2.17,1.03,1.02,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2BiPdBr6,MA,Bi,Pd,Br,1,3,1,-1,2.17,1.03,0.59,0.81,1.96,1.05,4.14,-1,1,0.55 +MA2BiRbBr6,MA,Bi,Rb,Br,1,3,1,-1,2.17,1.03,1.52,1.275,1.96,0.9,3.74,-1,1,0.73 +MA2BiTlBr6,MA,Bi,Tl,Br,1,3,1,-1,2.17,1.03,1.5,1.265,1.96,0.91,3.73,-1,1,0.73 +MA2BkCsBr6,MA,Bk,Cs,Br,1,3,1,-1,2.17,0.96,1.67,1.315,1.96,0.89,3.79,-1,1,0.71 +MA2BkCuBr6,MA,Bk,Cu,Br,1,3,1,-1,2.17,0.96,0.77,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2BkFrBr6,MA,Bk,Fr,Br,1,3,1,-1,2.17,0.96,1.8,1.38,1.96,0.87,3.89,-1,1,0.67 +MA2BkHgBr6,MA,Bk,Hg,Br,1,3,1,-1,2.17,0.96,1.19,1.075,1.96,0.96,3.7,-1,1,0.75 +MA2BkKBr6,MA,Bk,K,Br,1,3,1,-1,2.17,0.96,1.38,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2BkLiBr6,MA,Bk,Li,Br,1,3,1,-1,2.17,0.96,0.76,0.86,1.96,1.04,4.01,-1,1,0.62 +MA2BkNaBr6,MA,Bk,Na,Br,1,3,1,-1,2.17,0.96,1.02,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2BkPdBr6,MA,Bk,Pd,Br,1,3,1,-1,2.17,0.96,0.59,0.775,1.96,1.07,4.25,-1,-1,0.5 +MA2BkRbBr6,MA,Bk,Rb,Br,1,3,1,-1,2.17,0.96,1.52,1.24,1.96,0.91,3.71,-1,1,0.74 +MA2BkTlBr6,MA,Bk,Tl,Br,1,3,1,-1,2.17,0.96,1.5,1.23,1.96,0.92,3.7,-1,1,0.74 +MA2CaCdBr6,MA,Ca,Cd,Br,1,2,2,-1,2.17,1,0.95,0.975,1.96,1,3.79,-1,1,0.71 +MA2CaCoBr6,MA,Ca,Co,Br,1,2,2,-1,2.17,1,0.74,0.8725,1.96,1.03,3.98,-1,1,0.63 +MA2CaCrBr6,MA,Ca,Cr,Br,1,2,2,-1,2.17,1,0.8,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2CaCuBr6,MA,Ca,Cu,Br,1,2,2,-1,2.17,1,0.73,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2CaDyBr6,MA,Ca,Dy,Br,1,2,2,-1,2.17,1,1.07,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2CaEuBr6,MA,Ca,Eu,Br,1,2,2,-1,2.17,1,1.17,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2CaFeBr6,MA,Ca,Fe,Br,1,2,2,-1,2.17,1,0.78,0.89,1.96,1.02,3.94,-1,1,0.65 +MA2CaGeBr6,MA,Ca,Ge,Br,1,2,2,-1,2.17,1,0.73,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2CaHgBr6,MA,Ca,Hg,Br,1,2,2,-1,2.17,1,1.02,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2CaMgBr6,MA,Ca,Mg,Br,1,2,2,-1,2.17,1,0.72,0.86,1.96,1.04,4.01,-1,1,0.62 +MA2CaMnBr6,MA,Ca,Mn,Br,1,2,2,-1,2.17,1,0.83,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2CaNdBr6,MA,Ca,Nd,Br,1,2,2,-1,2.17,1,1.29,1.145,1.96,0.94,3.68,-1,1,0.75 +MA2CaNiBr6,MA,Ca,Ni,Br,1,2,2,-1,2.17,1,0.69,0.845,1.96,1.04,4.04,-1,1,0.6 +MA2CaNoBr6,MA,Ca,No,Br,1,2,2,-1,2.17,1,1.1,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2CaNpBr6,MA,Ca,Np,Br,1,2,2,-1,2.17,1,1.1,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2CaPbBr6,MA,Ca,Pb,Br,1,2,2,-1,2.17,1,1.19,1.095,1.96,0.96,3.69,-1,1,0.75 +MA2CaPdBr6,MA,Ca,Pd,Br,1,2,2,-1,2.17,1,0.86,0.93,1.96,1.01,3.86,-1,1,0.68 +MA2CaPtBr6,MA,Ca,Pt,Br,1,2,2,-1,2.17,1,0.8,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2CaRaBr6,MA,Ca,Ra,Br,1,2,2,-1,2.17,1,1.48,1.24,1.96,0.91,3.71,-1,1,0.74 +MA2CaSmBr6,MA,Ca,Sm,Br,1,2,2,-1,2.17,1,1.22,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2CaSnBr6,MA,Ca,Sn,Br,1,2,2,-1,2.17,1,1.15,1.075,1.96,0.96,3.7,-1,1,0.75 +MA2CaSrBr6,MA,Ca,Sr,Br,1,2,2,-1,2.17,1,1.18,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2CaTiBr6,MA,Ca,Ti,Br,1,2,2,-1,2.17,1,0.86,0.93,1.96,1.01,3.86,-1,1,0.68 +MA2CaTmBr6,MA,Ca,Tm,Br,1,2,2,-1,2.17,1,1.03,1.015,1.96,0.98,3.74,-1,1,0.73 +MA2CaVBr6,MA,Ca,V,Br,1,2,2,-1,2.17,1,0.79,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2CaYbBr6,MA,Ca,Yb,Br,1,2,2,-1,2.17,1,1.02,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2CaZnBr6,MA,Ca,Zn,Br,1,2,2,-1,2.17,1,0.74,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2CdCoBr6,MA,Cd,Co,Br,1,2,2,-1,2.17,0.95,0.74,0.8475,1.96,1.04,4.04,-1,1,0.6 +MA2CdCrBr6,MA,Cd,Cr,Br,1,2,2,-1,2.17,0.95,0.8,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2CdCuBr6,MA,Cd,Cu,Br,1,2,2,-1,2.17,0.95,0.73,0.84,1.96,1.04,4.06,-1,1,0.59 +MA2CdDyBr6,MA,Cd,Dy,Br,1,2,2,-1,2.17,0.95,1.07,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2CdEuBr6,MA,Cd,Eu,Br,1,2,2,-1,2.17,0.95,1.17,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2CdFeBr6,MA,Cd,Fe,Br,1,2,2,-1,2.17,0.95,0.78,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2CdGeBr6,MA,Cd,Ge,Br,1,2,2,-1,2.17,0.95,0.73,0.84,1.96,1.04,4.06,-1,1,0.59 +MA2CdHgBr6,MA,Cd,Hg,Br,1,2,2,-1,2.17,0.95,1.02,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2CdMgBr6,MA,Cd,Mg,Br,1,2,2,-1,2.17,0.95,0.72,0.835,1.96,1.04,4.07,-1,1,0.59 +MA2CdMnBr6,MA,Cd,Mn,Br,1,2,2,-1,2.17,0.95,0.83,0.89,1.96,1.02,3.94,-1,1,0.65 +MA2CdNdBr6,MA,Cd,Nd,Br,1,2,2,-1,2.17,0.95,1.29,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2CdNiBr6,MA,Cd,Ni,Br,1,2,2,-1,2.17,0.95,0.69,0.82,1.96,1.05,4.11,-1,1,0.57 +MA2CdNoBr6,MA,Cd,No,Br,1,2,2,-1,2.17,0.95,1.1,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2CdNpBr6,MA,Cd,Np,Br,1,2,2,-1,2.17,0.95,1.1,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2CdPbBr6,MA,Cd,Pb,Br,1,2,2,-1,2.17,0.95,1.19,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2CdPdBr6,MA,Cd,Pd,Br,1,2,2,-1,2.17,0.95,0.86,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2CdPtBr6,MA,Cd,Pt,Br,1,2,2,-1,2.17,0.95,0.8,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2CdRaBr6,MA,Cd,Ra,Br,1,2,2,-1,2.17,0.95,1.48,1.215,1.96,0.92,3.69,-1,1,0.75 +MA2CdSmBr6,MA,Cd,Sm,Br,1,2,2,-1,2.17,0.95,1.22,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2CdSnBr6,MA,Cd,Sn,Br,1,2,2,-1,2.17,0.95,1.15,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2CdSrBr6,MA,Cd,Sr,Br,1,2,2,-1,2.17,0.95,1.18,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2CdTiBr6,MA,Cd,Ti,Br,1,2,2,-1,2.17,0.95,0.86,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2CdTmBr6,MA,Cd,Tm,Br,1,2,2,-1,2.17,0.95,1.03,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2CdVBr6,MA,Cd,V,Br,1,2,2,-1,2.17,0.95,0.79,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2CdYbBr6,MA,Cd,Yb,Br,1,2,2,-1,2.17,0.95,1.02,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2CdZnBr6,MA,Cd,Zn,Br,1,2,2,-1,2.17,0.95,0.74,0.845,1.96,1.04,4.04,-1,1,0.6 +MA2CeCsBr6,MA,Ce,Cs,Br,1,3,1,-1,2.17,1.01,1.67,1.34,1.96,0.88,3.82,-1,1,0.7 +MA2CeCuBr6,MA,Ce,Cu,Br,1,3,1,-1,2.17,1.01,0.77,0.89,1.96,1.02,3.94,-1,1,0.65 +MA2CeFrBr6,MA,Ce,Fr,Br,1,3,1,-1,2.17,1.01,1.8,1.405,1.96,0.87,3.95,-1,1,0.64 +MA2CeHgBr6,MA,Ce,Hg,Br,1,3,1,-1,2.17,1.01,1.19,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2CeKBr6,MA,Ce,K,Br,1,3,1,-1,2.17,1.01,1.38,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2CeLiBr6,MA,Ce,Li,Br,1,3,1,-1,2.17,1.01,0.76,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2CeNaBr6,MA,Ce,Na,Br,1,3,1,-1,2.17,1.01,1.02,1.015,1.96,0.98,3.74,-1,1,0.73 +MA2CePdBr6,MA,Ce,Pd,Br,1,3,1,-1,2.17,1.01,0.59,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2CeRbBr6,MA,Ce,Rb,Br,1,3,1,-1,2.17,1.01,1.52,1.265,1.96,0.91,3.73,-1,1,0.73 +MA2CeTlBr6,MA,Ce,Tl,Br,1,3,1,-1,2.17,1.01,1.5,1.255,1.96,0.91,3.72,-1,1,0.74 +MA2CfCsBr6,MA,Cf,Cs,Br,1,3,1,-1,2.17,0.95,1.67,1.31,1.96,0.89,3.78,-1,1,0.71 +MA2CfCuBr6,MA,Cf,Cu,Br,1,3,1,-1,2.17,0.95,0.77,0.86,1.96,1.04,4.01,-1,1,0.62 +MA2CfFrBr6,MA,Cf,Fr,Br,1,3,1,-1,2.17,0.95,1.8,1.375,1.96,0.88,3.88,-1,1,0.67 +MA2CfHgBr6,MA,Cf,Hg,Br,1,3,1,-1,2.17,0.95,1.19,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2CfKBr6,MA,Cf,K,Br,1,3,1,-1,2.17,0.95,1.38,1.165,1.96,0.93,3.68,-1,1,0.75 +MA2CfLiBr6,MA,Cf,Li,Br,1,3,1,-1,2.17,0.95,0.76,0.855,1.96,1.04,4.02,-1,1,0.61 +MA2CfNaBr6,MA,Cf,Na,Br,1,3,1,-1,2.17,0.95,1.02,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2CfPdBr6,MA,Cf,Pd,Br,1,3,1,-1,2.17,0.95,0.59,0.77,1.96,1.07,4.27,-1,-1,0.49 +MA2CfRbBr6,MA,Cf,Rb,Br,1,3,1,-1,2.17,0.95,1.52,1.235,1.96,0.91,3.7,-1,1,0.74 +MA2CfTlBr6,MA,Cf,Tl,Br,1,3,1,-1,2.17,0.95,1.5,1.225,1.96,0.92,3.7,-1,1,0.75 +MA2CmCsBr6,MA,Cm,Cs,Br,1,3,1,-1,2.17,0.97,1.67,1.32,1.96,0.89,3.79,-1,1,0.71 +MA2CmCuBr6,MA,Cm,Cu,Br,1,3,1,-1,2.17,0.97,0.77,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2CmFrBr6,MA,Cm,Fr,Br,1,3,1,-1,2.17,0.97,1.8,1.385,1.96,0.87,3.9,-1,1,0.66 +MA2CmHgBr6,MA,Cm,Hg,Br,1,3,1,-1,2.17,0.97,1.19,1.08,1.96,0.96,3.69,-1,1,0.75 +MA2CmKBr6,MA,Cm,K,Br,1,3,1,-1,2.17,0.97,1.38,1.175,1.96,0.93,3.68,-1,1,0.75 +MA2CmLiBr6,MA,Cm,Li,Br,1,3,1,-1,2.17,0.97,0.76,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2CmNaBr6,MA,Cm,Na,Br,1,3,1,-1,2.17,0.97,1.02,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2CmPdBr6,MA,Cm,Pd,Br,1,3,1,-1,2.17,0.97,0.59,0.78,1.96,1.07,4.23,-1,-1,0.51 +MA2CmRbBr6,MA,Cm,Rb,Br,1,3,1,-1,2.17,0.97,1.52,1.245,1.96,0.91,3.71,-1,1,0.74 +MA2CmTlBr6,MA,Cm,Tl,Br,1,3,1,-1,2.17,0.97,1.5,1.235,1.96,0.91,3.7,-1,1,0.74 +MA2CoCrBr6,MA,Co,Cr,Br,1,2,2,-1,2.17,0.74,0.8,0.7725,1.96,1.07,4.26,-1,-1,0.5 +MA2CoCsBr6,MA,Co,Cs,Br,1,3,1,-1,2.17,0.61,1.67,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2CoCuBr6,MA,Co,Cu,Br,1,2,2,-1,2.17,0.74,0.73,0.7375,1.96,1.08,4.38,-1,-1,0.44 +MA2CoDyBr6,MA,Co,Dy,Br,1,2,2,-1,2.17,0.74,1.07,0.9075,1.96,1.02,3.9,-1,1,0.66 +MA2CoEuBr6,MA,Co,Eu,Br,1,2,2,-1,2.17,0.74,1.17,0.9575,1.96,1,3.82,-1,1,0.7 +MA2CoFeBr6,MA,Co,Fe,Br,1,2,2,-1,2.17,0.74,0.78,0.7625,1.96,1.07,4.29,-1,-1,0.48 +MA2CoFrBr6,MA,Co,Fr,Br,1,3,1,-1,2.17,0.61,1.8,1.205,1.96,0.92,3.69,-1,1,0.75 +MA2CoGeBr6,MA,Co,Ge,Br,1,2,2,-1,2.17,0.74,0.73,0.7375,1.96,1.08,4.38,-1,-1,0.44 +MA2CoHgBr6,MA,Co,Hg,Br,1,2,2,-1,2.17,0.74,1.02,0.8825,1.96,1.03,3.95,-1,1,0.64 +MA2CoKBr6,MA,Co,K,Br,1,3,1,-1,2.17,0.61,1.38,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2CoLiBr6,MA,Co,Li,Br,1,3,1,-1,2.17,0.61,0.76,0.685,1.96,1.1,4.61,-1,-1,0.34 +MA2CoMgBr6,MA,Co,Mg,Br,1,2,2,-1,2.17,0.74,0.72,0.7325,1.96,1.08,4.4,-1,-1,0.43 +MA2CoMnBr6,MA,Co,Mn,Br,1,2,2,-1,2.17,0.74,0.83,0.7875,1.96,1.06,4.21,-1,-1,0.52 +MA2CoNaBr6,MA,Co,Na,Br,1,3,1,-1,2.17,0.61,1.02,0.815,1.96,1.05,4.12,-1,1,0.56 +MA2CoNdBr6,MA,Co,Nd,Br,1,2,2,-1,2.17,0.74,1.29,1.0175,1.96,0.98,3.74,-1,1,0.73 +MA2CoNiBr6,MA,Co,Ni,Br,1,2,2,-1,2.17,0.74,0.69,0.7175,1.96,1.09,4.46,-1,-1,0.4 +MA2CoNoBr6,MA,Co,No,Br,1,2,2,-1,2.17,0.74,1.1,0.9225,1.96,1.01,3.87,-1,1,0.68 +MA2CoNpBr6,MA,Co,Np,Br,1,2,2,-1,2.17,0.74,1.1,0.9225,1.96,1.01,3.87,-1,1,0.68 +MA2CoPbBr6,MA,Co,Pb,Br,1,2,2,-1,2.17,0.74,1.19,0.9675,1.96,1,3.8,-1,1,0.71 +MA2CoPdBr6,MA,Co,Pd,Br,1,3,1,-1,2.17,0.61,0.59,0.6,1.96,1.14,5.08,-1,-1,0.18 +MA2CoPtBr6,MA,Co,Pt,Br,1,2,2,-1,2.17,0.74,0.8,0.7725,1.96,1.07,4.26,-1,-1,0.5 +MA2CoRaBr6,MA,Co,Ra,Br,1,2,2,-1,2.17,0.74,1.48,1.1125,1.96,0.95,3.68,-1,1,0.75 +MA2CoRbBr6,MA,Co,Rb,Br,1,3,1,-1,2.17,0.61,1.52,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2CoSmBr6,MA,Co,Sm,Br,1,2,2,-1,2.17,0.74,1.22,0.9825,1.96,0.99,3.78,-1,1,0.71 +MA2CoSnBr6,MA,Co,Sn,Br,1,2,2,-1,2.17,0.74,1.15,0.9475,1.96,1,3.83,-1,1,0.69 +MA2CoSrBr6,MA,Co,Sr,Br,1,2,2,-1,2.17,0.74,1.18,0.9625,1.96,1,3.81,-1,1,0.7 +MA2CoTiBr6,MA,Co,Ti,Br,1,2,2,-1,2.17,0.74,0.86,0.8025,1.96,1.06,4.16,-1,1,0.54 +MA2CoTlBr6,MA,Co,Tl,Br,1,3,1,-1,2.17,0.61,1.5,1.055,1.96,0.97,3.71,-1,1,0.74 +MA2CoTmBr6,MA,Co,Tm,Br,1,2,2,-1,2.17,0.74,1.03,0.8875,1.96,1.03,3.94,-1,1,0.65 +MA2CoVBr6,MA,Co,V,Br,1,2,2,-1,2.17,0.74,0.79,0.7675,1.96,1.07,4.27,-1,-1,0.49 +MA2CoYbBr6,MA,Co,Yb,Br,1,2,2,-1,2.17,0.74,1.02,0.8825,1.96,1.03,3.95,-1,1,0.64 +MA2CoZnBr6,MA,Co,Zn,Br,1,2,2,-1,2.17,0.74,0.74,0.7425,1.96,1.08,4.36,-1,-1,0.45 +MA2CrCsBr6,MA,Cr,Cs,Br,1,3,1,-1,2.17,0.62,1.67,1.1425,1.96,0.94,3.68,-1,1,0.75 +MA2CrCuBr6,MA,Cr,Cu,Br,1,3,1,-1,2.17,0.62,0.77,0.6925,1.96,1.1,4.57,-1,-1,0.35 +MA2CrDyBr6,MA,Cr,Dy,Br,1,2,2,-1,2.17,0.8,1.07,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2CrEuBr6,MA,Cr,Eu,Br,1,2,2,-1,2.17,0.8,1.17,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2CrFeBr6,MA,Cr,Fe,Br,1,2,2,-1,2.17,0.8,0.78,0.79,1.96,1.06,4.2,-1,-1,0.52 +MA2CrFrBr6,MA,Cr,Fr,Br,1,3,1,-1,2.17,0.62,1.8,1.2075,1.96,0.92,3.69,-1,1,0.75 +MA2CrGeBr6,MA,Cr,Ge,Br,1,2,2,-1,2.17,0.8,0.73,0.765,1.96,1.07,4.28,-1,-1,0.48 +MA2CrHgBr6,MA,Cr,Hg,Br,1,3,1,-1,2.17,0.62,1.19,0.9025,1.96,1.02,3.91,-1,1,0.66 +MA2CrKBr6,MA,Cr,K,Br,1,3,1,-1,2.17,0.62,1.38,0.9975,1.96,0.99,3.76,-1,1,0.72 +MA2CrLiBr6,MA,Cr,Li,Br,1,3,1,-1,2.17,0.62,0.76,0.6875,1.96,1.1,4.6,-1,-1,0.34 +MA2CrMgBr6,MA,Cr,Mg,Br,1,2,2,-1,2.17,0.8,0.72,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2CrMnBr6,MA,Cr,Mn,Br,1,2,2,-1,2.17,0.8,0.83,0.815,1.96,1.05,4.12,-1,1,0.56 +MA2CrNaBr6,MA,Cr,Na,Br,1,3,1,-1,2.17,0.62,1.02,0.8175,1.96,1.05,4.12,-1,1,0.56 +MA2CrNdBr6,MA,Cr,Nd,Br,1,2,2,-1,2.17,0.8,1.29,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2CrNiBr6,MA,Cr,Ni,Br,1,2,2,-1,2.17,0.8,0.69,0.745,1.96,1.08,4.36,-1,-1,0.45 +MA2CrNoBr6,MA,Cr,No,Br,1,2,2,-1,2.17,0.8,1.1,0.95,1.96,1,3.83,-1,1,0.69 +MA2CrNpBr6,MA,Cr,Np,Br,1,2,2,-1,2.17,0.8,1.1,0.95,1.96,1,3.83,-1,1,0.69 +MA2CrPbBr6,MA,Cr,Pb,Br,1,2,2,-1,2.17,0.8,1.19,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2CrPdBr6,MA,Cr,Pd,Br,1,3,1,-1,2.17,0.62,0.59,0.6025,1.96,1.14,5.06,-1,-1,0.19 +MA2CrPtBr6,MA,Cr,Pt,Br,1,2,2,-1,2.17,0.8,0.8,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2CrRaBr6,MA,Cr,Ra,Br,1,2,2,-1,2.17,0.8,1.48,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2CrRbBr6,MA,Cr,Rb,Br,1,3,1,-1,2.17,0.62,1.52,1.0675,1.96,0.96,3.7,-1,1,0.74 +MA2CrSmBr6,MA,Cr,Sm,Br,1,2,2,-1,2.17,0.8,1.22,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2CrSnBr6,MA,Cr,Sn,Br,1,2,2,-1,2.17,0.8,1.15,0.975,1.96,1,3.79,-1,1,0.71 +MA2CrSrBr6,MA,Cr,Sr,Br,1,2,2,-1,2.17,0.8,1.18,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2CrTiBr6,MA,Cr,Ti,Br,1,2,2,-1,2.17,0.8,0.86,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2CrTlBr6,MA,Cr,Tl,Br,1,3,1,-1,2.17,0.62,1.5,1.0575,1.96,0.97,3.71,-1,1,0.74 +MA2CrTmBr6,MA,Cr,Tm,Br,1,2,2,-1,2.17,0.8,1.03,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2CrVBr6,MA,Cr,V,Br,1,2,2,-1,2.17,0.8,0.79,0.795,1.96,1.06,4.18,-1,-1,0.53 +MA2CrYbBr6,MA,Cr,Yb,Br,1,2,2,-1,2.17,0.8,1.02,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2CrZnBr6,MA,Cr,Zn,Br,1,2,2,-1,2.17,0.8,0.74,0.77,1.96,1.07,4.27,-1,-1,0.49 +MA2CsCuBr6,MA,Cs,Cu,Br,1,1,3,-1,2.17,1.67,0.54,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2CsDyBr6,MA,Cs,Dy,Br,1,1,3,-1,2.17,1.67,0.91,1.291,1.96,0.9,3.75,-1,1,0.72 +MA2CsErBr6,MA,Cs,Er,Br,1,1,3,-1,2.17,1.67,0.89,1.28,1.96,0.9,3.74,-1,1,0.73 +MA2CsEuBr6,MA,Cs,Eu,Br,1,1,3,-1,2.17,1.67,0.95,1.3085,1.96,0.89,3.78,-1,1,0.72 +MA2CsFeBr6,MA,Cs,Fe,Br,1,1,3,-1,2.17,1.67,0.64,1.1575,1.96,0.94,3.68,-1,1,0.75 +MA2CsGaBr6,MA,Cs,Ga,Br,1,1,3,-1,2.17,1.67,0.62,1.145,1.96,0.94,3.68,-1,1,0.75 +MA2CsGdBr6,MA,Cs,Gd,Br,1,1,3,-1,2.17,1.67,0.94,1.304,1.96,0.89,3.77,-1,1,0.72 +MA2CsHoBr6,MA,Cs,Ho,Br,1,1,3,-1,2.17,1.67,0.9,1.2855,1.96,0.9,3.75,-1,1,0.73 +MA2CsInBr6,MA,Cs,In,Br,1,1,3,-1,2.17,1.67,0.8,1.235,1.96,0.91,3.7,-1,1,0.74 +MA2CsIrBr6,MA,Cs,Ir,Br,1,1,3,-1,2.17,1.67,0.68,1.175,1.96,0.93,3.68,-1,1,0.75 +MA2CsLaBr6,MA,Cs,La,Br,1,1,3,-1,2.17,1.67,1.03,1.351,1.96,0.88,3.84,-1,1,0.69 +MA2CsLuBr6,MA,Cs,Lu,Br,1,1,3,-1,2.17,1.67,0.86,1.2655,1.96,0.91,3.73,-1,1,0.73 +MA2CsMnBr6,MA,Cs,Mn,Br,1,1,3,-1,2.17,1.67,0.64,1.1575,1.96,0.94,3.68,-1,1,0.75 +MA2CsMoBr6,MA,Cs,Mo,Br,1,1,3,-1,2.17,1.67,0.69,1.18,1.96,0.93,3.68,-1,1,0.75 +MA2CsNBr6,MA,Cs,N,Br,1,1,3,-1,2.17,1.67,0.16,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2CsNbBr6,MA,Cs,Nb,Br,1,1,3,-1,2.17,1.67,0.72,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2CsNdBr6,MA,Cs,Nd,Br,1,1,3,-1,2.17,1.67,0.98,1.3265,1.96,0.89,3.8,-1,1,0.71 +MA2CsNiBr6,MA,Cs,Ni,Br,1,1,3,-1,2.17,1.67,0.6,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2CsNpBr6,MA,Cs,Np,Br,1,1,3,-1,2.17,1.67,1.01,1.34,1.96,0.88,3.82,-1,1,0.7 +MA2CsPBr6,MA,Cs,P,Br,1,1,3,-1,2.17,1.67,0.44,1.055,1.96,0.97,3.71,-1,1,0.74 +MA2CsPaBr6,MA,Cs,Pa,Br,1,1,3,-1,2.17,1.67,1.04,1.355,1.96,0.88,3.85,-1,1,0.69 +MA2CsPdBr6,MA,Cs,Pd,Br,1,1,3,-1,2.17,1.67,0.76,1.215,1.96,0.92,3.69,-1,1,0.75 +MA2CsPmBr6,MA,Cs,Pm,Br,1,1,3,-1,2.17,1.67,0.97,1.32,1.96,0.89,3.79,-1,1,0.71 +MA2CsPrBr6,MA,Cs,Pr,Br,1,1,3,-1,2.17,1.67,0.99,1.33,1.96,0.89,3.81,-1,1,0.7 +MA2CsPuBr6,MA,Cs,Pu,Br,1,1,3,-1,2.17,1.67,1,1.335,1.96,0.89,3.81,-1,1,0.7 +MA2CsRhBr6,MA,Cs,Rh,Br,1,1,3,-1,2.17,1.67,0.66,1.1675,1.96,0.93,3.68,-1,1,0.75 +MA2CsRuBr6,MA,Cs,Ru,Br,1,1,3,-1,2.17,1.67,0.68,1.175,1.96,0.93,3.68,-1,1,0.75 +MA2CsSbBr6,MA,Cs,Sb,Br,1,1,3,-1,2.17,1.67,0.76,1.215,1.96,0.92,3.69,-1,1,0.75 +MA2CsScBr6,MA,Cs,Sc,Br,1,1,3,-1,2.17,1.67,0.74,1.2075,1.96,0.92,3.69,-1,1,0.75 +MA2CsSmBr6,MA,Cs,Sm,Br,1,1,3,-1,2.17,1.67,0.96,1.314,1.96,0.89,3.78,-1,1,0.71 +MA2CsTaBr6,MA,Cs,Ta,Br,1,1,3,-1,2.17,1.67,0.72,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2CsTbBr6,MA,Cs,Tb,Br,1,1,3,-1,2.17,1.67,0.92,1.2965,1.96,0.9,3.76,-1,1,0.72 +MA2CsTiBr6,MA,Cs,Ti,Br,1,1,3,-1,2.17,1.67,0.67,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2CsTlBr6,MA,Cs,Tl,Br,1,1,3,-1,2.17,1.67,0.88,1.2775,1.96,0.9,3.74,-1,1,0.73 +MA2CsTmBr6,MA,Cs,Tm,Br,1,1,3,-1,2.17,1.67,0.88,1.275,1.96,0.9,3.74,-1,1,0.73 +MA2CsUBr6,MA,Cs,U,Br,1,1,3,-1,2.17,1.67,1.02,1.3475,1.96,0.88,3.83,-1,1,0.69 +MA2CsVBr6,MA,Cs,V,Br,1,1,3,-1,2.17,1.67,0.64,1.155,1.96,0.94,3.68,-1,1,0.75 +MA2CsYBr6,MA,Cs,Y,Br,1,1,3,-1,2.17,1.67,0.9,1.285,1.96,0.9,3.75,-1,1,0.73 +MA2CsYbBr6,MA,Cs,Yb,Br,1,1,3,-1,2.17,1.67,0.87,1.269,1.96,0.9,3.73,-1,1,0.73 +MA2CuDyBr6,MA,Cu,Dy,Br,1,1,3,-1,2.17,0.77,0.91,0.841,1.96,1.04,4.05,-1,1,0.59 +MA2CuErBr6,MA,Cu,Er,Br,1,1,3,-1,2.17,0.77,0.89,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2CuEuBr6,MA,Cu,Eu,Br,1,1,3,-1,2.17,0.77,0.95,0.8585,1.96,1.04,4.01,-1,1,0.62 +MA2CuFeBr6,MA,Cu,Fe,Br,1,2,2,-1,2.17,0.73,0.78,0.755,1.96,1.08,4.32,-1,-1,0.47 +MA2CuFrBr6,MA,Cu,Fr,Br,1,3,1,-1,2.17,0.54,1.8,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2CuGaBr6,MA,Cu,Ga,Br,1,1,3,-1,2.17,0.77,0.62,0.695,1.96,1.1,4.56,-1,-1,0.36 +MA2CuGdBr6,MA,Cu,Gd,Br,1,1,3,-1,2.17,0.77,0.94,0.854,1.96,1.04,4.02,-1,1,0.61 +MA2CuGeBr6,MA,Cu,Ge,Br,1,2,2,-1,2.17,0.73,0.73,0.73,1.96,1.09,4.41,-1,-1,0.42 +MA2CuHgBr6,MA,Cu,Hg,Br,1,2,2,-1,2.17,0.73,1.02,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2CuHoBr6,MA,Cu,Ho,Br,1,1,3,-1,2.17,0.77,0.9,0.8355,1.96,1.04,4.07,-1,1,0.59 +MA2CuInBr6,MA,Cu,In,Br,1,1,3,-1,2.17,0.77,0.8,0.785,1.96,1.06,4.22,-1,-1,0.52 +MA2CuIrBr6,MA,Cu,Ir,Br,1,1,3,-1,2.17,0.77,0.68,0.725,1.96,1.09,4.43,-1,-1,0.41 +MA2CuKBr6,MA,Cu,K,Br,1,3,1,-1,2.17,0.54,1.38,0.96,1.96,1,3.81,-1,1,0.7 +MA2CuLaBr6,MA,Cu,La,Br,1,1,3,-1,2.17,0.77,1.03,0.901,1.96,1.02,3.92,-1,1,0.66 +MA2CuLiBr6,MA,Cu,Li,Br,1,3,1,-1,2.17,0.54,0.76,0.65,1.96,1.12,4.78,-1,-1,0.27 +MA2CuLuBr6,MA,Cu,Lu,Br,1,1,3,-1,2.17,0.77,0.86,0.8155,1.96,1.05,4.12,-1,1,0.56 +MA2CuMgBr6,MA,Cu,Mg,Br,1,2,2,-1,2.17,0.73,0.72,0.725,1.96,1.09,4.43,-1,-1,0.41 +MA2CuMnBr6,MA,Cu,Mn,Br,1,1,3,-1,2.17,0.77,0.64,0.7075,1.96,1.09,4.51,-1,-1,0.38 +MA2CuMoBr6,MA,Cu,Mo,Br,1,1,3,-1,2.17,0.77,0.69,0.73,1.96,1.09,4.41,-1,-1,0.42 +MA2CuNBr6,MA,Cu,N,Br,1,1,3,-1,2.17,0.77,0.16,0.465,1.96,1.2,6.24,-1,-1,0.04 +MA2CuNaBr6,MA,Cu,Na,Br,1,3,1,-1,2.17,0.54,1.02,0.78,1.96,1.07,4.23,-1,-1,0.51 +MA2CuNbBr6,MA,Cu,Nb,Br,1,1,3,-1,2.17,0.77,0.72,0.745,1.96,1.08,4.36,-1,-1,0.45 +MA2CuNdBr6,MA,Cu,Nd,Br,1,1,3,-1,2.17,0.77,0.98,0.8765,1.96,1.03,3.97,-1,1,0.63 +MA2CuNiBr6,MA,Cu,Ni,Br,1,2,2,-1,2.17,0.73,0.69,0.71,1.96,1.09,4.5,-1,-1,0.39 +MA2CuNoBr6,MA,Cu,No,Br,1,2,2,-1,2.17,0.73,1.1,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2CuNpBr6,MA,Cu,Np,Br,1,1,3,-1,2.17,0.77,1.01,0.89,1.96,1.02,3.94,-1,1,0.65 +MA2CuPBr6,MA,Cu,P,Br,1,1,3,-1,2.17,0.77,0.44,0.605,1.96,1.14,5.05,-1,-1,0.19 +MA2CuPaBr6,MA,Cu,Pa,Br,1,1,3,-1,2.17,0.77,1.04,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2CuPbBr6,MA,Cu,Pb,Br,1,2,2,-1,2.17,0.73,1.19,0.96,1.96,1,3.81,-1,1,0.7 +MA2CuPdBr6,MA,Cu,Pd,Br,1,3,1,-1,2.17,0.54,0.59,0.565,1.96,1.16,5.32,-1,-1,0.13 +MA2CuPmBr6,MA,Cu,Pm,Br,1,1,3,-1,2.17,0.77,0.97,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2CuPrBr6,MA,Cu,Pr,Br,1,1,3,-1,2.17,0.77,0.99,0.88,1.96,1.03,3.96,-1,1,0.64 +MA2CuPtBr6,MA,Cu,Pt,Br,1,2,2,-1,2.17,0.73,0.8,0.765,1.96,1.07,4.28,-1,-1,0.48 +MA2CuPuBr6,MA,Cu,Pu,Br,1,1,3,-1,2.17,0.77,1,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2CuRaBr6,MA,Cu,Ra,Br,1,2,2,-1,2.17,0.73,1.48,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2CuRbBr6,MA,Cu,Rb,Br,1,3,1,-1,2.17,0.54,1.52,1.03,1.96,0.98,3.73,-1,1,0.73 +MA2CuRhBr6,MA,Cu,Rh,Br,1,1,3,-1,2.17,0.77,0.66,0.7175,1.96,1.09,4.46,-1,-1,0.4 +MA2CuRuBr6,MA,Cu,Ru,Br,1,1,3,-1,2.17,0.77,0.68,0.725,1.96,1.09,4.43,-1,-1,0.41 +MA2CuSbBr6,MA,Cu,Sb,Br,1,1,3,-1,2.17,0.77,0.76,0.765,1.96,1.07,4.28,-1,-1,0.48 +MA2CuScBr6,MA,Cu,Sc,Br,1,1,3,-1,2.17,0.77,0.74,0.7575,1.96,1.07,4.31,-1,-1,0.47 +MA2CuSmBr6,MA,Cu,Sm,Br,1,1,3,-1,2.17,0.77,0.96,0.864,1.96,1.03,4,-1,1,0.62 +MA2CuSnBr6,MA,Cu,Sn,Br,1,2,2,-1,2.17,0.73,1.15,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2CuSrBr6,MA,Cu,Sr,Br,1,2,2,-1,2.17,0.73,1.18,0.955,1.96,1,3.82,-1,1,0.7 +MA2CuTaBr6,MA,Cu,Ta,Br,1,1,3,-1,2.17,0.77,0.72,0.745,1.96,1.08,4.36,-1,-1,0.45 +MA2CuTbBr6,MA,Cu,Tb,Br,1,1,3,-1,2.17,0.77,0.92,0.8465,1.96,1.04,4.04,-1,1,0.6 +MA2CuTiBr6,MA,Cu,Ti,Br,1,1,3,-1,2.17,0.77,0.67,0.72,1.96,1.09,4.45,-1,-1,0.4 +MA2CuTlBr6,MA,Cu,Tl,Br,1,1,3,-1,2.17,0.77,0.88,0.8275,1.96,1.05,4.09,-1,1,0.58 +MA2CuTmBr6,MA,Cu,Tm,Br,1,1,3,-1,2.17,0.77,0.88,0.825,1.96,1.05,4.1,-1,1,0.57 +MA2CuUBr6,MA,Cu,U,Br,1,1,3,-1,2.17,0.77,1.02,0.8975,1.96,1.02,3.92,-1,1,0.65 +MA2CuVBr6,MA,Cu,V,Br,1,1,3,-1,2.17,0.77,0.64,0.705,1.96,1.1,4.52,-1,-1,0.38 +MA2CuYBr6,MA,Cu,Y,Br,1,1,3,-1,2.17,0.77,0.9,0.835,1.96,1.04,4.07,-1,1,0.59 +MA2CuYbBr6,MA,Cu,Yb,Br,1,1,3,-1,2.17,0.77,0.87,0.819,1.96,1.05,4.11,-1,1,0.57 +MA2CuZnBr6,MA,Cu,Zn,Br,1,2,2,-1,2.17,0.73,0.74,0.735,1.96,1.08,4.39,-1,-1,0.43 +MA2DyEuBr6,MA,Dy,Eu,Br,1,2,2,-1,2.17,1.07,1.17,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2DyFeBr6,MA,Dy,Fe,Br,1,2,2,-1,2.17,1.07,0.78,0.925,1.96,1.01,3.87,-1,1,0.68 +MA2DyFrBr6,MA,Dy,Fr,Br,1,3,1,-1,2.17,0.91,1.8,1.356,1.96,0.88,3.85,-1,1,0.69 +MA2DyGeBr6,MA,Dy,Ge,Br,1,2,2,-1,2.17,1.07,0.73,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2DyHgBr6,MA,Dy,Hg,Br,1,3,1,-1,2.17,0.91,1.19,1.051,1.96,0.97,3.71,-1,1,0.74 +MA2DyKBr6,MA,Dy,K,Br,1,3,1,-1,2.17,0.91,1.38,1.146,1.96,0.94,3.68,-1,1,0.75 +MA2DyLiBr6,MA,Dy,Li,Br,1,3,1,-1,2.17,0.91,0.76,0.836,1.96,1.04,4.07,-1,1,0.59 +MA2DyMgBr6,MA,Dy,Mg,Br,1,2,2,-1,2.17,1.07,0.72,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2DyMnBr6,MA,Dy,Mn,Br,1,2,2,-1,2.17,1.07,0.83,0.95,1.96,1,3.83,-1,1,0.69 +MA2DyNaBr6,MA,Dy,Na,Br,1,3,1,-1,2.17,0.91,1.02,0.966,1.96,1,3.8,-1,1,0.7 +MA2DyNdBr6,MA,Dy,Nd,Br,1,2,2,-1,2.17,1.07,1.29,1.18,1.96,0.93,3.68,-1,1,0.75 +MA2DyNiBr6,MA,Dy,Ni,Br,1,2,2,-1,2.17,1.07,0.69,0.88,1.96,1.03,3.96,-1,1,0.64 +MA2DyNoBr6,MA,Dy,No,Br,1,2,2,-1,2.17,1.07,1.1,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2DyNpBr6,MA,Dy,Np,Br,1,2,2,-1,2.17,1.07,1.1,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2DyPbBr6,MA,Dy,Pb,Br,1,2,2,-1,2.17,1.07,1.19,1.13,1.96,0.95,3.68,-1,1,0.75 +MA2DyPdBr6,MA,Dy,Pd,Br,1,3,1,-1,2.17,0.91,0.59,0.751,1.96,1.08,4.33,-1,-1,0.46 +MA2DyPtBr6,MA,Dy,Pt,Br,1,2,2,-1,2.17,1.07,0.8,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2DyRaBr6,MA,Dy,Ra,Br,1,2,2,-1,2.17,1.07,1.48,1.275,1.96,0.9,3.74,-1,1,0.73 +MA2DyRbBr6,MA,Dy,Rb,Br,1,3,1,-1,2.17,0.91,1.52,1.216,1.96,0.92,3.69,-1,1,0.75 +MA2DySmBr6,MA,Dy,Sm,Br,1,2,2,-1,2.17,1.07,1.22,1.145,1.96,0.94,3.68,-1,1,0.75 +MA2DySnBr6,MA,Dy,Sn,Br,1,2,2,-1,2.17,1.07,1.15,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2DySrBr6,MA,Dy,Sr,Br,1,2,2,-1,2.17,1.07,1.18,1.125,1.96,0.95,3.68,-1,1,0.75 +MA2DyTiBr6,MA,Dy,Ti,Br,1,2,2,-1,2.17,1.07,0.86,0.965,1.96,1,3.81,-1,1,0.7 +MA2DyTlBr6,MA,Dy,Tl,Br,1,3,1,-1,2.17,0.91,1.5,1.206,1.96,0.92,3.69,-1,1,0.75 +MA2DyTmBr6,MA,Dy,Tm,Br,1,2,2,-1,2.17,1.07,1.03,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2DyVBr6,MA,Dy,V,Br,1,2,2,-1,2.17,1.07,0.79,0.93,1.96,1.01,3.86,-1,1,0.68 +MA2DyYbBr6,MA,Dy,Yb,Br,1,2,2,-1,2.17,1.07,1.02,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2DyZnBr6,MA,Dy,Zn,Br,1,2,2,-1,2.17,1.07,0.74,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2ErFrBr6,MA,Er,Fr,Br,1,3,1,-1,2.17,0.89,1.8,1.345,1.96,0.88,3.83,-1,1,0.69 +MA2ErHgBr6,MA,Er,Hg,Br,1,3,1,-1,2.17,0.89,1.19,1.04,1.96,0.97,3.72,-1,1,0.74 +MA2ErKBr6,MA,Er,K,Br,1,3,1,-1,2.17,0.89,1.38,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2ErLiBr6,MA,Er,Li,Br,1,3,1,-1,2.17,0.89,0.76,0.825,1.96,1.05,4.1,-1,1,0.57 +MA2ErNaBr6,MA,Er,Na,Br,1,3,1,-1,2.17,0.89,1.02,0.955,1.96,1,3.82,-1,1,0.7 +MA2ErPdBr6,MA,Er,Pd,Br,1,3,1,-1,2.17,0.89,0.59,0.74,1.96,1.08,4.37,-1,-1,0.44 +MA2ErRbBr6,MA,Er,Rb,Br,1,3,1,-1,2.17,0.89,1.52,1.205,1.96,0.92,3.69,-1,1,0.75 +MA2ErTlBr6,MA,Er,Tl,Br,1,3,1,-1,2.17,0.89,1.5,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2EuFeBr6,MA,Eu,Fe,Br,1,2,2,-1,2.17,1.17,0.78,0.975,1.96,1,3.79,-1,1,0.71 +MA2EuFrBr6,MA,Eu,Fr,Br,1,3,1,-1,2.17,0.95,1.8,1.3735,1.96,0.88,3.88,-1,1,0.67 +MA2EuGeBr6,MA,Eu,Ge,Br,1,2,2,-1,2.17,1.17,0.73,0.95,1.96,1,3.83,-1,1,0.69 +MA2EuHgBr6,MA,Eu,Hg,Br,1,3,1,-1,2.17,0.95,1.19,1.0685,1.96,0.96,3.7,-1,1,0.74 +MA2EuKBr6,MA,Eu,K,Br,1,3,1,-1,2.17,0.95,1.38,1.1635,1.96,0.93,3.68,-1,1,0.75 +MA2EuLiBr6,MA,Eu,Li,Br,1,3,1,-1,2.17,0.95,0.76,0.8535,1.96,1.04,4.02,-1,1,0.61 +MA2EuMgBr6,MA,Eu,Mg,Br,1,2,2,-1,2.17,1.17,0.72,0.945,1.96,1.01,3.84,-1,1,0.69 +MA2EuMnBr6,MA,Eu,Mn,Br,1,2,2,-1,2.17,1.17,0.83,1,1.96,0.99,3.76,-1,1,0.72 +MA2EuNaBr6,MA,Eu,Na,Br,1,3,1,-1,2.17,0.95,1.02,0.9835,1.96,0.99,3.78,-1,1,0.71 +MA2EuNdBr6,MA,Eu,Nd,Br,1,2,2,-1,2.17,1.17,1.29,1.23,1.96,0.92,3.7,-1,1,0.74 +MA2EuNiBr6,MA,Eu,Ni,Br,1,2,2,-1,2.17,1.17,0.69,0.93,1.96,1.01,3.86,-1,1,0.68 +MA2EuNoBr6,MA,Eu,No,Br,1,2,2,-1,2.17,1.17,1.1,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2EuNpBr6,MA,Eu,Np,Br,1,2,2,-1,2.17,1.17,1.1,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2EuPbBr6,MA,Eu,Pb,Br,1,2,2,-1,2.17,1.17,1.19,1.18,1.96,0.93,3.68,-1,1,0.75 +MA2EuPdBr6,MA,Eu,Pd,Br,1,3,1,-1,2.17,0.95,0.59,0.7685,1.96,1.07,4.27,-1,-1,0.49 +MA2EuPtBr6,MA,Eu,Pt,Br,1,2,2,-1,2.17,1.17,0.8,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2EuRaBr6,MA,Eu,Ra,Br,1,2,2,-1,2.17,1.17,1.48,1.325,1.96,0.89,3.8,-1,1,0.71 +MA2EuRbBr6,MA,Eu,Rb,Br,1,3,1,-1,2.17,0.95,1.52,1.2335,1.96,0.91,3.7,-1,1,0.74 +MA2EuSmBr6,MA,Eu,Sm,Br,1,2,2,-1,2.17,1.17,1.22,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2EuSnBr6,MA,Eu,Sn,Br,1,2,2,-1,2.17,1.17,1.15,1.16,1.96,0.94,3.68,-1,1,0.75 +MA2EuSrBr6,MA,Eu,Sr,Br,1,2,2,-1,2.17,1.17,1.18,1.175,1.96,0.93,3.68,-1,1,0.75 +MA2EuTiBr6,MA,Eu,Ti,Br,1,2,2,-1,2.17,1.17,0.86,1.015,1.96,0.98,3.74,-1,1,0.73 +MA2EuTlBr6,MA,Eu,Tl,Br,1,3,1,-1,2.17,0.95,1.5,1.2235,1.96,0.92,3.7,-1,1,0.75 +MA2EuTmBr6,MA,Eu,Tm,Br,1,2,2,-1,2.17,1.17,1.03,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2EuVBr6,MA,Eu,V,Br,1,2,2,-1,2.17,1.17,0.79,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2EuYbBr6,MA,Eu,Yb,Br,1,2,2,-1,2.17,1.17,1.02,1.095,1.96,0.96,3.69,-1,1,0.75 +MA2EuZnBr6,MA,Eu,Zn,Br,1,2,2,-1,2.17,1.17,0.74,0.955,1.96,1,3.82,-1,1,0.7 +MA2FeFrBr6,MA,Fe,Fr,Br,1,3,1,-1,2.17,0.64,1.8,1.2225,1.96,0.92,3.7,-1,1,0.75 +MA2FeGeBr6,MA,Fe,Ge,Br,1,2,2,-1,2.17,0.78,0.73,0.755,1.96,1.08,4.32,-1,-1,0.47 +MA2FeHgBr6,MA,Fe,Hg,Br,1,2,2,-1,2.17,0.78,1.02,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2FeKBr6,MA,Fe,K,Br,1,3,1,-1,2.17,0.64,1.38,1.0125,1.96,0.98,3.75,-1,1,0.73 +MA2FeLiBr6,MA,Fe,Li,Br,1,3,1,-1,2.17,0.64,0.76,0.7025,1.96,1.1,4.53,-1,-1,0.37 +MA2FeMgBr6,MA,Fe,Mg,Br,1,2,2,-1,2.17,0.78,0.72,0.75,1.96,1.08,4.34,-1,-1,0.46 +MA2FeMnBr6,MA,Fe,Mn,Br,1,2,2,-1,2.17,0.78,0.83,0.805,1.96,1.06,4.15,-1,1,0.55 +MA2FeNaBr6,MA,Fe,Na,Br,1,3,1,-1,2.17,0.64,1.02,0.8325,1.96,1.05,4.08,-1,1,0.58 +MA2FeNdBr6,MA,Fe,Nd,Br,1,2,2,-1,2.17,0.78,1.29,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2FeNiBr6,MA,Fe,Ni,Br,1,2,2,-1,2.17,0.78,0.69,0.735,1.96,1.08,4.39,-1,-1,0.43 +MA2FeNoBr6,MA,Fe,No,Br,1,2,2,-1,2.17,0.78,1.1,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2FeNpBr6,MA,Fe,Np,Br,1,2,2,-1,2.17,0.78,1.1,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2FePbBr6,MA,Fe,Pb,Br,1,2,2,-1,2.17,0.78,1.19,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2FePdBr6,MA,Fe,Pd,Br,1,3,1,-1,2.17,0.64,0.59,0.6175,1.96,1.13,4.97,-1,-1,0.21 +MA2FePtBr6,MA,Fe,Pt,Br,1,2,2,-1,2.17,0.78,0.8,0.79,1.96,1.06,4.2,-1,-1,0.52 +MA2FeRaBr6,MA,Fe,Ra,Br,1,2,2,-1,2.17,0.78,1.48,1.13,1.96,0.95,3.68,-1,1,0.75 +MA2FeRbBr6,MA,Fe,Rb,Br,1,3,1,-1,2.17,0.64,1.52,1.0825,1.96,0.96,3.69,-1,1,0.75 +MA2FeSmBr6,MA,Fe,Sm,Br,1,2,2,-1,2.17,0.78,1.22,1,1.96,0.99,3.76,-1,1,0.72 +MA2FeSnBr6,MA,Fe,Sn,Br,1,2,2,-1,2.17,0.78,1.15,0.965,1.96,1,3.81,-1,1,0.7 +MA2FeSrBr6,MA,Fe,Sr,Br,1,2,2,-1,2.17,0.78,1.18,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2FeTiBr6,MA,Fe,Ti,Br,1,2,2,-1,2.17,0.78,0.86,0.82,1.96,1.05,4.11,-1,1,0.57 +MA2FeTlBr6,MA,Fe,Tl,Br,1,3,1,-1,2.17,0.64,1.5,1.0725,1.96,0.96,3.7,-1,1,0.75 +MA2FeTmBr6,MA,Fe,Tm,Br,1,2,2,-1,2.17,0.78,1.03,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2FeVBr6,MA,Fe,V,Br,1,2,2,-1,2.17,0.78,0.79,0.785,1.96,1.06,4.22,-1,-1,0.52 +MA2FeYbBr6,MA,Fe,Yb,Br,1,2,2,-1,2.17,0.78,1.02,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2FeZnBr6,MA,Fe,Zn,Br,1,2,2,-1,2.17,0.78,0.74,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2FrGaBr6,MA,Fr,Ga,Br,1,1,3,-1,2.17,1.8,0.62,1.21,1.96,0.92,3.69,-1,1,0.75 +MA2FrGdBr6,MA,Fr,Gd,Br,1,1,3,-1,2.17,1.8,0.94,1.369,1.96,0.88,3.87,-1,1,0.68 +MA2FrHoBr6,MA,Fr,Ho,Br,1,1,3,-1,2.17,1.8,0.9,1.3505,1.96,0.88,3.84,-1,1,0.69 +MA2FrInBr6,MA,Fr,In,Br,1,1,3,-1,2.17,1.8,0.8,1.3,1.96,0.9,3.77,-1,1,0.72 +MA2FrIrBr6,MA,Fr,Ir,Br,1,1,3,-1,2.17,1.8,0.68,1.24,1.96,0.91,3.71,-1,1,0.74 +MA2FrLaBr6,MA,Fr,La,Br,1,1,3,-1,2.17,1.8,1.03,1.416,1.96,0.87,3.97,-1,1,0.63 +MA2FrLuBr6,MA,Fr,Lu,Br,1,1,3,-1,2.17,1.8,0.86,1.3305,1.96,0.89,3.81,-1,1,0.7 +MA2FrMnBr6,MA,Fr,Mn,Br,1,1,3,-1,2.17,1.8,0.64,1.2225,1.96,0.92,3.7,-1,1,0.75 +MA2FrMoBr6,MA,Fr,Mo,Br,1,1,3,-1,2.17,1.8,0.69,1.245,1.96,0.91,3.71,-1,1,0.74 +MA2FrNBr6,MA,Fr,N,Br,1,1,3,-1,2.17,1.8,0.16,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2FrNbBr6,MA,Fr,Nb,Br,1,1,3,-1,2.17,1.8,0.72,1.26,1.96,0.91,3.72,-1,1,0.74 +MA2FrNdBr6,MA,Fr,Nd,Br,1,1,3,-1,2.17,1.8,0.98,1.3915,1.96,0.87,3.92,-1,1,0.66 +MA2FrNiBr6,MA,Fr,Ni,Br,1,1,3,-1,2.17,1.8,0.6,1.2,1.96,0.92,3.69,-1,1,0.75 +MA2FrNpBr6,MA,Fr,Np,Br,1,1,3,-1,2.17,1.8,1.01,1.405,1.96,0.87,3.95,-1,1,0.64 +MA2FrPBr6,MA,Fr,P,Br,1,1,3,-1,2.17,1.8,0.44,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2FrPaBr6,MA,Fr,Pa,Br,1,1,3,-1,2.17,1.8,1.04,1.42,1.96,0.86,3.98,-1,1,0.63 +MA2FrPdBr6,MA,Fr,Pd,Br,1,1,3,-1,2.17,1.8,0.76,1.28,1.96,0.9,3.74,-1,1,0.73 +MA2FrPmBr6,MA,Fr,Pm,Br,1,1,3,-1,2.17,1.8,0.97,1.385,1.96,0.87,3.9,-1,1,0.66 +MA2FrPrBr6,MA,Fr,Pr,Br,1,1,3,-1,2.17,1.8,0.99,1.395,1.96,0.87,3.93,-1,1,0.65 +MA2FrPuBr6,MA,Fr,Pu,Br,1,1,3,-1,2.17,1.8,1,1.4,1.96,0.87,3.94,-1,1,0.65 +MA2FrRhBr6,MA,Fr,Rh,Br,1,1,3,-1,2.17,1.8,0.66,1.2325,1.96,0.91,3.7,-1,1,0.74 +MA2FrRuBr6,MA,Fr,Ru,Br,1,1,3,-1,2.17,1.8,0.68,1.24,1.96,0.91,3.71,-1,1,0.74 +MA2FrSbBr6,MA,Fr,Sb,Br,1,1,3,-1,2.17,1.8,0.76,1.28,1.96,0.9,3.74,-1,1,0.73 +MA2FrScBr6,MA,Fr,Sc,Br,1,1,3,-1,2.17,1.8,0.74,1.2725,1.96,0.9,3.74,-1,1,0.73 +MA2FrSmBr6,MA,Fr,Sm,Br,1,1,3,-1,2.17,1.8,0.96,1.379,1.96,0.87,3.89,-1,1,0.67 +MA2FrTaBr6,MA,Fr,Ta,Br,1,1,3,-1,2.17,1.8,0.72,1.26,1.96,0.91,3.72,-1,1,0.74 +MA2FrTbBr6,MA,Fr,Tb,Br,1,1,3,-1,2.17,1.8,0.92,1.3615,1.96,0.88,3.86,-1,1,0.68 +MA2FrTiBr6,MA,Fr,Ti,Br,1,1,3,-1,2.17,1.8,0.67,1.235,1.96,0.91,3.7,-1,1,0.74 +MA2FrTlBr6,MA,Fr,Tl,Br,1,1,3,-1,2.17,1.8,0.88,1.3425,1.96,0.88,3.83,-1,1,0.7 +MA2FrTmBr6,MA,Fr,Tm,Br,1,1,3,-1,2.17,1.8,0.88,1.34,1.96,0.88,3.82,-1,1,0.7 +MA2FrUBr6,MA,Fr,U,Br,1,1,3,-1,2.17,1.8,1.02,1.4125,1.96,0.87,3.97,-1,1,0.63 +MA2FrVBr6,MA,Fr,V,Br,1,1,3,-1,2.17,1.8,0.64,1.22,1.96,0.92,3.7,-1,1,0.75 +MA2FrYBr6,MA,Fr,Y,Br,1,1,3,-1,2.17,1.8,0.9,1.35,1.96,0.88,3.84,-1,1,0.69 +MA2FrYbBr6,MA,Fr,Yb,Br,1,1,3,-1,2.17,1.8,0.87,1.334,1.96,0.89,3.81,-1,1,0.7 +MA2GaHgBr6,MA,Ga,Hg,Br,1,3,1,-1,2.17,0.62,1.19,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2GaKBr6,MA,Ga,K,Br,1,3,1,-1,2.17,0.62,1.38,1,1.96,0.99,3.76,-1,1,0.72 +MA2GaLiBr6,MA,Ga,Li,Br,1,3,1,-1,2.17,0.62,0.76,0.69,1.96,1.1,4.59,-1,-1,0.35 +MA2GaNaBr6,MA,Ga,Na,Br,1,3,1,-1,2.17,0.62,1.02,0.82,1.96,1.05,4.11,-1,1,0.57 +MA2GaPdBr6,MA,Ga,Pd,Br,1,3,1,-1,2.17,0.62,0.59,0.605,1.96,1.14,5.05,-1,-1,0.19 +MA2GaRbBr6,MA,Ga,Rb,Br,1,3,1,-1,2.17,0.62,1.52,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2GaTlBr6,MA,Ga,Tl,Br,1,3,1,-1,2.17,0.62,1.5,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2GdHgBr6,MA,Gd,Hg,Br,1,3,1,-1,2.17,0.94,1.19,1.064,1.96,0.97,3.7,-1,1,0.74 +MA2GdKBr6,MA,Gd,K,Br,1,3,1,-1,2.17,0.94,1.38,1.159,1.96,0.94,3.68,-1,1,0.75 +MA2GdLiBr6,MA,Gd,Li,Br,1,3,1,-1,2.17,0.94,0.76,0.849,1.96,1.04,4.03,-1,1,0.6 +MA2GdNaBr6,MA,Gd,Na,Br,1,3,1,-1,2.17,0.94,1.02,0.979,1.96,0.99,3.79,-1,1,0.71 +MA2GdPdBr6,MA,Gd,Pd,Br,1,3,1,-1,2.17,0.94,0.59,0.764,1.96,1.07,4.29,-1,-1,0.48 +MA2GdRbBr6,MA,Gd,Rb,Br,1,3,1,-1,2.17,0.94,1.52,1.229,1.96,0.92,3.7,-1,1,0.74 +MA2GdTlBr6,MA,Gd,Tl,Br,1,3,1,-1,2.17,0.94,1.5,1.219,1.96,0.92,3.69,-1,1,0.75 +MA2GeHgBr6,MA,Ge,Hg,Br,1,2,2,-1,2.17,0.73,1.02,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2GeMgBr6,MA,Ge,Mg,Br,1,2,2,-1,2.17,0.73,0.72,0.725,1.96,1.09,4.43,-1,-1,0.41 +MA2GeMnBr6,MA,Ge,Mn,Br,1,2,2,-1,2.17,0.73,0.83,0.78,1.96,1.07,4.23,-1,-1,0.51 +MA2GeNdBr6,MA,Ge,Nd,Br,1,2,2,-1,2.17,0.73,1.29,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2GeNiBr6,MA,Ge,Ni,Br,1,2,2,-1,2.17,0.73,0.69,0.71,1.96,1.09,4.5,-1,-1,0.39 +MA2GeNoBr6,MA,Ge,No,Br,1,2,2,-1,2.17,0.73,1.1,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2GeNpBr6,MA,Ge,Np,Br,1,2,2,-1,2.17,0.73,1.1,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2GePbBr6,MA,Ge,Pb,Br,1,2,2,-1,2.17,0.73,1.19,0.96,1.96,1,3.81,-1,1,0.7 +MA2GePdBr6,MA,Ge,Pd,Br,1,2,2,-1,2.17,0.73,0.86,0.795,1.96,1.06,4.18,-1,-1,0.53 +MA2GePtBr6,MA,Ge,Pt,Br,1,2,2,-1,2.17,0.73,0.8,0.765,1.96,1.07,4.28,-1,-1,0.48 +MA2GeRaBr6,MA,Ge,Ra,Br,1,2,2,-1,2.17,0.73,1.48,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2GeSmBr6,MA,Ge,Sm,Br,1,2,2,-1,2.17,0.73,1.22,0.975,1.96,1,3.79,-1,1,0.71 +MA2GeSnBr6,MA,Ge,Sn,Br,1,2,2,-1,2.17,0.73,1.15,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2GeSrBr6,MA,Ge,Sr,Br,1,2,2,-1,2.17,0.73,1.18,0.955,1.96,1,3.82,-1,1,0.7 +MA2GeTiBr6,MA,Ge,Ti,Br,1,2,2,-1,2.17,0.73,0.86,0.795,1.96,1.06,4.18,-1,-1,0.53 +MA2GeTmBr6,MA,Ge,Tm,Br,1,2,2,-1,2.17,0.73,1.03,0.88,1.96,1.03,3.96,-1,1,0.64 +MA2GeVBr6,MA,Ge,V,Br,1,2,2,-1,2.17,0.73,0.79,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2GeYbBr6,MA,Ge,Yb,Br,1,2,2,-1,2.17,0.73,1.02,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2GeZnBr6,MA,Ge,Zn,Br,1,2,2,-1,2.17,0.73,0.74,0.735,1.96,1.08,4.39,-1,-1,0.43 +MA2HgHoBr6,MA,Hg,Ho,Br,1,1,3,-1,2.17,1.19,0.9,1.0455,1.96,0.97,3.72,-1,1,0.74 +MA2HgInBr6,MA,Hg,In,Br,1,1,3,-1,2.17,1.19,0.8,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2HgIrBr6,MA,Hg,Ir,Br,1,1,3,-1,2.17,1.19,0.68,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2HgLaBr6,MA,Hg,La,Br,1,1,3,-1,2.17,1.19,1.03,1.111,1.96,0.95,3.68,-1,1,0.75 +MA2HgLuBr6,MA,Hg,Lu,Br,1,1,3,-1,2.17,1.19,0.86,1.0255,1.96,0.98,3.73,-1,1,0.73 +MA2HgMgBr6,MA,Hg,Mg,Br,1,2,2,-1,2.17,1.02,0.72,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2HgMnBr6,MA,Hg,Mn,Br,1,1,3,-1,2.17,1.19,0.64,0.9175,1.96,1.01,3.88,-1,1,0.67 +MA2HgMoBr6,MA,Hg,Mo,Br,1,1,3,-1,2.17,1.19,0.69,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2HgNBr6,MA,Hg,N,Br,1,1,3,-1,2.17,1.19,0.16,0.675,1.96,1.11,4.66,-1,-1,0.32 +MA2HgNbBr6,MA,Hg,Nb,Br,1,1,3,-1,2.17,1.19,0.72,0.955,1.96,1,3.82,-1,1,0.7 +MA2HgNdBr6,MA,Hg,Nd,Br,1,1,3,-1,2.17,1.19,0.98,1.0865,1.96,0.96,3.69,-1,1,0.75 +MA2HgNiBr6,MA,Hg,Ni,Br,1,2,2,-1,2.17,1.02,0.69,0.855,1.96,1.04,4.02,-1,1,0.61 +MA2HgNoBr6,MA,Hg,No,Br,1,2,2,-1,2.17,1.02,1.1,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2HgNpBr6,MA,Hg,Np,Br,1,1,3,-1,2.17,1.19,1.01,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2HgPBr6,MA,Hg,P,Br,1,1,3,-1,2.17,1.19,0.44,0.815,1.96,1.05,4.12,-1,1,0.56 +MA2HgPaBr6,MA,Hg,Pa,Br,1,1,3,-1,2.17,1.19,1.04,1.115,1.96,0.95,3.68,-1,1,0.75 +MA2HgPbBr6,MA,Hg,Pb,Br,1,2,2,-1,2.17,1.02,1.19,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2HgPdBr6,MA,Hg,Pd,Br,1,2,2,-1,2.17,1.02,0.86,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2HgPmBr6,MA,Hg,Pm,Br,1,1,3,-1,2.17,1.19,0.97,1.08,1.96,0.96,3.69,-1,1,0.75 +MA2HgPrBr6,MA,Hg,Pr,Br,1,1,3,-1,2.17,1.19,0.99,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2HgPtBr6,MA,Hg,Pt,Br,1,2,2,-1,2.17,1.02,0.8,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2HgPuBr6,MA,Hg,Pu,Br,1,1,3,-1,2.17,1.19,1,1.095,1.96,0.96,3.69,-1,1,0.75 +MA2HgRaBr6,MA,Hg,Ra,Br,1,2,2,-1,2.17,1.02,1.48,1.25,1.96,0.91,3.72,-1,1,0.74 +MA2HgRhBr6,MA,Hg,Rh,Br,1,1,3,-1,2.17,1.19,0.66,0.9275,1.96,1.01,3.87,-1,1,0.68 +MA2HgRuBr6,MA,Hg,Ru,Br,1,1,3,-1,2.17,1.19,0.68,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2HgSbBr6,MA,Hg,Sb,Br,1,1,3,-1,2.17,1.19,0.76,0.975,1.96,1,3.79,-1,1,0.71 +MA2HgScBr6,MA,Hg,Sc,Br,1,1,3,-1,2.17,1.19,0.74,0.9675,1.96,1,3.8,-1,1,0.71 +MA2HgSmBr6,MA,Hg,Sm,Br,1,1,3,-1,2.17,1.19,0.96,1.074,1.96,0.96,3.7,-1,1,0.75 +MA2HgSnBr6,MA,Hg,Sn,Br,1,2,2,-1,2.17,1.02,1.15,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2HgSrBr6,MA,Hg,Sr,Br,1,2,2,-1,2.17,1.02,1.18,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2HgTaBr6,MA,Hg,Ta,Br,1,1,3,-1,2.17,1.19,0.72,0.955,1.96,1,3.82,-1,1,0.7 +MA2HgTbBr6,MA,Hg,Tb,Br,1,1,3,-1,2.17,1.19,0.92,1.0565,1.96,0.97,3.71,-1,1,0.74 +MA2HgTiBr6,MA,Hg,Ti,Br,1,1,3,-1,2.17,1.19,0.67,0.93,1.96,1.01,3.86,-1,1,0.68 +MA2HgTlBr6,MA,Hg,Tl,Br,1,1,3,-1,2.17,1.19,0.88,1.0375,1.96,0.97,3.72,-1,1,0.74 +MA2HgTmBr6,MA,Hg,Tm,Br,1,1,3,-1,2.17,1.19,0.88,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2HgUBr6,MA,Hg,U,Br,1,1,3,-1,2.17,1.19,1.02,1.1075,1.96,0.95,3.68,-1,1,0.75 +MA2HgVBr6,MA,Hg,V,Br,1,1,3,-1,2.17,1.19,0.64,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2HgYBr6,MA,Hg,Y,Br,1,1,3,-1,2.17,1.19,0.9,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2HgYbBr6,MA,Hg,Yb,Br,1,1,3,-1,2.17,1.19,0.87,1.029,1.96,0.98,3.73,-1,1,0.73 +MA2HgZnBr6,MA,Hg,Zn,Br,1,2,2,-1,2.17,1.02,0.74,0.88,1.96,1.03,3.96,-1,1,0.64 +MA2HoKBr6,MA,Ho,K,Br,1,3,1,-1,2.17,0.9,1.38,1.1405,1.96,0.94,3.68,-1,1,0.75 +MA2HoLiBr6,MA,Ho,Li,Br,1,3,1,-1,2.17,0.9,0.76,0.8305,1.96,1.05,4.08,-1,1,0.58 +MA2HoNaBr6,MA,Ho,Na,Br,1,3,1,-1,2.17,0.9,1.02,0.9605,1.96,1,3.81,-1,1,0.7 +MA2HoPdBr6,MA,Ho,Pd,Br,1,3,1,-1,2.17,0.9,0.59,0.7455,1.96,1.08,4.35,-1,-1,0.45 +MA2HoRbBr6,MA,Ho,Rb,Br,1,3,1,-1,2.17,0.9,1.52,1.2105,1.96,0.92,3.69,-1,1,0.75 +MA2HoTlBr6,MA,Ho,Tl,Br,1,3,1,-1,2.17,0.9,1.5,1.2005,1.96,0.92,3.69,-1,1,0.75 +MA2InKBr6,MA,In,K,Br,1,3,1,-1,2.17,0.8,1.38,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2InLiBr6,MA,In,Li,Br,1,3,1,-1,2.17,0.8,0.76,0.78,1.96,1.07,4.23,-1,-1,0.51 +MA2InNaBr6,MA,In,Na,Br,1,3,1,-1,2.17,0.8,1.02,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2InPdBr6,MA,In,Pd,Br,1,3,1,-1,2.17,0.8,0.59,0.695,1.96,1.1,4.56,-1,-1,0.36 +MA2InRbBr6,MA,In,Rb,Br,1,3,1,-1,2.17,0.8,1.52,1.16,1.96,0.94,3.68,-1,1,0.75 +MA2InTlBr6,MA,In,Tl,Br,1,3,1,-1,2.17,0.8,1.5,1.15,1.96,0.94,3.68,-1,1,0.75 +MA2IrKBr6,MA,Ir,K,Br,1,3,1,-1,2.17,0.68,1.38,1.03,1.96,0.98,3.73,-1,1,0.73 +MA2IrLiBr6,MA,Ir,Li,Br,1,3,1,-1,2.17,0.68,0.76,0.72,1.96,1.09,4.45,-1,-1,0.4 +MA2IrNaBr6,MA,Ir,Na,Br,1,3,1,-1,2.17,0.68,1.02,0.85,1.96,1.04,4.03,-1,1,0.61 +MA2IrPdBr6,MA,Ir,Pd,Br,1,3,1,-1,2.17,0.68,0.59,0.635,1.96,1.13,4.87,-1,-1,0.24 +MA2IrRbBr6,MA,Ir,Rb,Br,1,3,1,-1,2.17,0.68,1.52,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2IrTlBr6,MA,Ir,Tl,Br,1,3,1,-1,2.17,0.68,1.5,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2KLaBr6,MA,K,La,Br,1,1,3,-1,2.17,1.38,1.03,1.206,1.96,0.92,3.69,-1,1,0.75 +MA2KLuBr6,MA,K,Lu,Br,1,1,3,-1,2.17,1.38,0.86,1.1205,1.96,0.95,3.68,-1,1,0.75 +MA2KMnBr6,MA,K,Mn,Br,1,1,3,-1,2.17,1.38,0.64,1.0125,1.96,0.98,3.75,-1,1,0.73 +MA2KMoBr6,MA,K,Mo,Br,1,1,3,-1,2.17,1.38,0.69,1.035,1.96,0.98,3.73,-1,1,0.73 +MA2KNBr6,MA,K,N,Br,1,1,3,-1,2.17,1.38,0.16,0.77,1.96,1.07,4.27,-1,-1,0.49 +MA2KNbBr6,MA,K,Nb,Br,1,1,3,-1,2.17,1.38,0.72,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2KNdBr6,MA,K,Nd,Br,1,1,3,-1,2.17,1.38,0.98,1.1815,1.96,0.93,3.68,-1,1,0.75 +MA2KNiBr6,MA,K,Ni,Br,1,1,3,-1,2.17,1.38,0.6,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2KNpBr6,MA,K,Np,Br,1,1,3,-1,2.17,1.38,1.01,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2KPBr6,MA,K,P,Br,1,1,3,-1,2.17,1.38,0.44,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2KPaBr6,MA,K,Pa,Br,1,1,3,-1,2.17,1.38,1.04,1.21,1.96,0.92,3.69,-1,1,0.75 +MA2KPdBr6,MA,K,Pd,Br,1,1,3,-1,2.17,1.38,0.76,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2KPmBr6,MA,K,Pm,Br,1,1,3,-1,2.17,1.38,0.97,1.175,1.96,0.93,3.68,-1,1,0.75 +MA2KPrBr6,MA,K,Pr,Br,1,1,3,-1,2.17,1.38,0.99,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2KPuBr6,MA,K,Pu,Br,1,1,3,-1,2.17,1.38,1,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2KRhBr6,MA,K,Rh,Br,1,1,3,-1,2.17,1.38,0.66,1.0225,1.96,0.98,3.74,-1,1,0.73 +MA2KRuBr6,MA,K,Ru,Br,1,1,3,-1,2.17,1.38,0.68,1.03,1.96,0.98,3.73,-1,1,0.73 +MA2KSbBr6,MA,K,Sb,Br,1,1,3,-1,2.17,1.38,0.76,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2KScBr6,MA,K,Sc,Br,1,1,3,-1,2.17,1.38,0.74,1.0625,1.96,0.97,3.7,-1,1,0.74 +MA2KSmBr6,MA,K,Sm,Br,1,1,3,-1,2.17,1.38,0.96,1.169,1.96,0.93,3.68,-1,1,0.75 +MA2KTaBr6,MA,K,Ta,Br,1,1,3,-1,2.17,1.38,0.72,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2KTbBr6,MA,K,Tb,Br,1,1,3,-1,2.17,1.38,0.92,1.1515,1.96,0.94,3.68,-1,1,0.75 +MA2KTiBr6,MA,K,Ti,Br,1,1,3,-1,2.17,1.38,0.67,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2KTlBr6,MA,K,Tl,Br,1,1,3,-1,2.17,1.38,0.88,1.1325,1.96,0.94,3.68,-1,1,0.75 +MA2KTmBr6,MA,K,Tm,Br,1,1,3,-1,2.17,1.38,0.88,1.13,1.96,0.95,3.68,-1,1,0.75 +MA2KUBr6,MA,K,U,Br,1,1,3,-1,2.17,1.38,1.02,1.2025,1.96,0.92,3.69,-1,1,0.75 +MA2KVBr6,MA,K,V,Br,1,1,3,-1,2.17,1.38,0.64,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2KYBr6,MA,K,Y,Br,1,1,3,-1,2.17,1.38,0.9,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2KYbBr6,MA,K,Yb,Br,1,1,3,-1,2.17,1.38,0.87,1.124,1.96,0.95,3.68,-1,1,0.75 +MA2LaLiBr6,MA,La,Li,Br,1,3,1,-1,2.17,1.03,0.76,0.896,1.96,1.02,3.93,-1,1,0.65 +MA2LaNaBr6,MA,La,Na,Br,1,3,1,-1,2.17,1.03,1.02,1.026,1.96,0.98,3.73,-1,1,0.73 +MA2LaPdBr6,MA,La,Pd,Br,1,3,1,-1,2.17,1.03,0.59,0.811,1.96,1.05,4.14,-1,1,0.56 +MA2LaRbBr6,MA,La,Rb,Br,1,3,1,-1,2.17,1.03,1.52,1.276,1.96,0.9,3.74,-1,1,0.73 +MA2LaTlBr6,MA,La,Tl,Br,1,3,1,-1,2.17,1.03,1.5,1.266,1.96,0.91,3.73,-1,1,0.73 +MA2LiLuBr6,MA,Li,Lu,Br,1,1,3,-1,2.17,0.76,0.86,0.8105,1.96,1.05,4.14,-1,1,0.55 +MA2LiMnBr6,MA,Li,Mn,Br,1,1,3,-1,2.17,0.76,0.64,0.7025,1.96,1.1,4.53,-1,-1,0.37 +MA2LiMoBr6,MA,Li,Mo,Br,1,1,3,-1,2.17,0.76,0.69,0.725,1.96,1.09,4.43,-1,-1,0.41 +MA2LiNBr6,MA,Li,N,Br,1,1,3,-1,2.17,0.76,0.16,0.46,1.96,1.21,6.3,-1,-1,0.03 +MA2LiNbBr6,MA,Li,Nb,Br,1,1,3,-1,2.17,0.76,0.72,0.74,1.96,1.08,4.37,-1,-1,0.44 +MA2LiNdBr6,MA,Li,Nd,Br,1,1,3,-1,2.17,0.76,0.98,0.8715,1.96,1.03,3.98,-1,1,0.63 +MA2LiNiBr6,MA,Li,Ni,Br,1,1,3,-1,2.17,0.76,0.6,0.68,1.96,1.11,4.63,-1,-1,0.33 +MA2LiNpBr6,MA,Li,Np,Br,1,1,3,-1,2.17,0.76,1.01,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2LiPBr6,MA,Li,P,Br,1,1,3,-1,2.17,0.76,0.44,0.6,1.96,1.14,5.08,-1,-1,0.18 +MA2LiPaBr6,MA,Li,Pa,Br,1,1,3,-1,2.17,0.76,1.04,0.9,1.96,1.02,3.92,-1,1,0.66 +MA2LiPdBr6,MA,Li,Pd,Br,1,1,3,-1,2.17,0.76,0.76,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2LiPmBr6,MA,Li,Pm,Br,1,1,3,-1,2.17,0.76,0.97,0.865,1.96,1.03,3.99,-1,1,0.62 +MA2LiPrBr6,MA,Li,Pr,Br,1,1,3,-1,2.17,0.76,0.99,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2LiPuBr6,MA,Li,Pu,Br,1,1,3,-1,2.17,0.76,1,0.88,1.96,1.03,3.96,-1,1,0.64 +MA2LiRhBr6,MA,Li,Rh,Br,1,1,3,-1,2.17,0.76,0.66,0.7125,1.96,1.09,4.49,-1,-1,0.39 +MA2LiRuBr6,MA,Li,Ru,Br,1,1,3,-1,2.17,0.76,0.68,0.72,1.96,1.09,4.45,-1,-1,0.4 +MA2LiSbBr6,MA,Li,Sb,Br,1,1,3,-1,2.17,0.76,0.76,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2LiScBr6,MA,Li,Sc,Br,1,1,3,-1,2.17,0.76,0.74,0.7525,1.96,1.08,4.33,-1,-1,0.46 +MA2LiSmBr6,MA,Li,Sm,Br,1,1,3,-1,2.17,0.76,0.96,0.859,1.96,1.04,4.01,-1,1,0.62 +MA2LiTaBr6,MA,Li,Ta,Br,1,1,3,-1,2.17,0.76,0.72,0.74,1.96,1.08,4.37,-1,-1,0.44 +MA2LiTbBr6,MA,Li,Tb,Br,1,1,3,-1,2.17,0.76,0.92,0.8415,1.96,1.04,4.05,-1,1,0.6 +MA2LiTiBr6,MA,Li,Ti,Br,1,1,3,-1,2.17,0.76,0.67,0.715,1.96,1.09,4.47,-1,-1,0.4 +MA2LiTlBr6,MA,Li,Tl,Br,1,1,3,-1,2.17,0.76,0.88,0.8225,1.96,1.05,4.1,-1,1,0.57 +MA2LiTmBr6,MA,Li,Tm,Br,1,1,3,-1,2.17,0.76,0.88,0.82,1.96,1.05,4.11,-1,1,0.57 +MA2LiUBr6,MA,Li,U,Br,1,1,3,-1,2.17,0.76,1.02,0.8925,1.96,1.02,3.93,-1,1,0.65 +MA2LiVBr6,MA,Li,V,Br,1,1,3,-1,2.17,0.76,0.64,0.7,1.96,1.1,4.54,-1,-1,0.37 +MA2LiYBr6,MA,Li,Y,Br,1,1,3,-1,2.17,0.76,0.9,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2LiYbBr6,MA,Li,Yb,Br,1,1,3,-1,2.17,0.76,0.87,0.814,1.96,1.05,4.13,-1,1,0.56 +MA2LuNaBr6,MA,Lu,Na,Br,1,3,1,-1,2.17,0.86,1.02,0.9405,1.96,1.01,3.84,-1,1,0.69 +MA2LuPdBr6,MA,Lu,Pd,Br,1,3,1,-1,2.17,0.86,0.59,0.7255,1.96,1.09,4.43,-1,-1,0.41 +MA2LuRbBr6,MA,Lu,Rb,Br,1,3,1,-1,2.17,0.86,1.52,1.1905,1.96,0.93,3.68,-1,1,0.75 +MA2LuTlBr6,MA,Lu,Tl,Br,1,3,1,-1,2.17,0.86,1.5,1.1805,1.96,0.93,3.68,-1,1,0.75 +MA2MgMnBr6,MA,Mg,Mn,Br,1,2,2,-1,2.17,0.72,0.83,0.775,1.96,1.07,4.25,-1,-1,0.5 +MA2MgNdBr6,MA,Mg,Nd,Br,1,2,2,-1,2.17,0.72,1.29,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2MgNiBr6,MA,Mg,Ni,Br,1,2,2,-1,2.17,0.72,0.69,0.705,1.96,1.1,4.52,-1,-1,0.38 +MA2MgNoBr6,MA,Mg,No,Br,1,2,2,-1,2.17,0.72,1.1,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2MgNpBr6,MA,Mg,Np,Br,1,2,2,-1,2.17,0.72,1.1,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2MgPbBr6,MA,Mg,Pb,Br,1,2,2,-1,2.17,0.72,1.19,0.955,1.96,1,3.82,-1,1,0.7 +MA2MgPdBr6,MA,Mg,Pd,Br,1,2,2,-1,2.17,0.72,0.86,0.79,1.96,1.06,4.2,-1,-1,0.52 +MA2MgPtBr6,MA,Mg,Pt,Br,1,2,2,-1,2.17,0.72,0.8,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2MgRaBr6,MA,Mg,Ra,Br,1,2,2,-1,2.17,0.72,1.48,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2MgSmBr6,MA,Mg,Sm,Br,1,2,2,-1,2.17,0.72,1.22,0.97,1.96,1,3.8,-1,1,0.71 +MA2MgSnBr6,MA,Mg,Sn,Br,1,2,2,-1,2.17,0.72,1.15,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2MgSrBr6,MA,Mg,Sr,Br,1,2,2,-1,2.17,0.72,1.18,0.95,1.96,1,3.83,-1,1,0.69 +MA2MgTiBr6,MA,Mg,Ti,Br,1,2,2,-1,2.17,0.72,0.86,0.79,1.96,1.06,4.2,-1,-1,0.52 +MA2MgTmBr6,MA,Mg,Tm,Br,1,2,2,-1,2.17,0.72,1.03,0.875,1.96,1.03,3.97,-1,1,0.63 +MA2MgVBr6,MA,Mg,V,Br,1,2,2,-1,2.17,0.72,0.79,0.755,1.96,1.08,4.32,-1,-1,0.47 +MA2MgYbBr6,MA,Mg,Yb,Br,1,2,2,-1,2.17,0.72,1.02,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2MgZnBr6,MA,Mg,Zn,Br,1,2,2,-1,2.17,0.72,0.74,0.73,1.96,1.09,4.41,-1,-1,0.42 +MA2MnNaBr6,MA,Mn,Na,Br,1,3,1,-1,2.17,0.64,1.02,0.8325,1.96,1.05,4.08,-1,1,0.58 +MA2MnNdBr6,MA,Mn,Nd,Br,1,2,2,-1,2.17,0.83,1.29,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2MnNiBr6,MA,Mn,Ni,Br,1,2,2,-1,2.17,0.83,0.69,0.76,1.96,1.07,4.3,-1,-1,0.48 +MA2MnNoBr6,MA,Mn,No,Br,1,2,2,-1,2.17,0.83,1.1,0.965,1.96,1,3.81,-1,1,0.7 +MA2MnNpBr6,MA,Mn,Np,Br,1,2,2,-1,2.17,0.83,1.1,0.965,1.96,1,3.81,-1,1,0.7 +MA2MnPbBr6,MA,Mn,Pb,Br,1,2,2,-1,2.17,0.83,1.19,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2MnPdBr6,MA,Mn,Pd,Br,1,3,1,-1,2.17,0.64,0.59,0.6175,1.96,1.13,4.97,-1,-1,0.21 +MA2MnPtBr6,MA,Mn,Pt,Br,1,2,2,-1,2.17,0.83,0.8,0.815,1.96,1.05,4.12,-1,1,0.56 +MA2MnRaBr6,MA,Mn,Ra,Br,1,2,2,-1,2.17,0.83,1.48,1.155,1.96,0.94,3.68,-1,1,0.75 +MA2MnRbBr6,MA,Mn,Rb,Br,1,3,1,-1,2.17,0.64,1.52,1.0825,1.96,0.96,3.69,-1,1,0.75 +MA2MnSmBr6,MA,Mn,Sm,Br,1,2,2,-1,2.17,0.83,1.22,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2MnSnBr6,MA,Mn,Sn,Br,1,2,2,-1,2.17,0.83,1.15,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2MnSrBr6,MA,Mn,Sr,Br,1,2,2,-1,2.17,0.83,1.18,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2MnTiBr6,MA,Mn,Ti,Br,1,2,2,-1,2.17,0.83,0.86,0.845,1.96,1.04,4.04,-1,1,0.6 +MA2MnTlBr6,MA,Mn,Tl,Br,1,3,1,-1,2.17,0.64,1.5,1.0725,1.96,0.96,3.7,-1,1,0.75 +MA2MnTmBr6,MA,Mn,Tm,Br,1,2,2,-1,2.17,0.83,1.03,0.93,1.96,1.01,3.86,-1,1,0.68 +MA2MnVBr6,MA,Mn,V,Br,1,2,2,-1,2.17,0.83,0.79,0.81,1.96,1.05,4.14,-1,1,0.55 +MA2MnYbBr6,MA,Mn,Yb,Br,1,2,2,-1,2.17,0.83,1.02,0.925,1.96,1.01,3.87,-1,1,0.68 +MA2MnZnBr6,MA,Mn,Zn,Br,1,2,2,-1,2.17,0.83,0.74,0.785,1.96,1.06,4.22,-1,-1,0.52 +MA2MoNaBr6,MA,Mo,Na,Br,1,3,1,-1,2.17,0.69,1.02,0.855,1.96,1.04,4.02,-1,1,0.61 +MA2MoPdBr6,MA,Mo,Pd,Br,1,3,1,-1,2.17,0.69,0.59,0.64,1.96,1.12,4.84,-1,-1,0.25 +MA2MoRbBr6,MA,Mo,Rb,Br,1,3,1,-1,2.17,0.69,1.52,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2MoTlBr6,MA,Mo,Tl,Br,1,3,1,-1,2.17,0.69,1.5,1.095,1.96,0.96,3.69,-1,1,0.75 +MA2NNaBr6,MA,N,Na,Br,1,3,1,-1,2.17,0.16,1.02,0.59,1.96,1.15,5.15,-1,-1,0.17 +MA2NPdBr6,MA,N,Pd,Br,1,3,1,-1,2.17,0.16,0.59,0.375,1.96,1.25,7.52,-1,-1,0.01 +MA2NRbBr6,MA,N,Rb,Br,1,3,1,-1,2.17,0.16,1.52,0.84,1.96,1.04,4.06,-1,1,0.59 +MA2NTlBr6,MA,N,Tl,Br,1,3,1,-1,2.17,0.16,1.5,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2NaNbBr6,MA,Na,Nb,Br,1,1,3,-1,2.17,1.02,0.72,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2NaNdBr6,MA,Na,Nd,Br,1,1,3,-1,2.17,1.02,0.98,1.0015,1.96,0.99,3.76,-1,1,0.72 +MA2NaNiBr6,MA,Na,Ni,Br,1,1,3,-1,2.17,1.02,0.6,0.81,1.96,1.05,4.14,-1,1,0.55 +MA2NaNpBr6,MA,Na,Np,Br,1,1,3,-1,2.17,1.02,1.01,1.015,1.96,0.98,3.74,-1,1,0.73 +MA2NaPBr6,MA,Na,P,Br,1,1,3,-1,2.17,1.02,0.44,0.73,1.96,1.09,4.41,-1,-1,0.42 +MA2NaPaBr6,MA,Na,Pa,Br,1,1,3,-1,2.17,1.02,1.04,1.03,1.96,0.98,3.73,-1,1,0.73 +MA2NaPdBr6,MA,Na,Pd,Br,1,1,3,-1,2.17,1.02,0.76,0.89,1.96,1.02,3.94,-1,1,0.65 +MA2NaPmBr6,MA,Na,Pm,Br,1,1,3,-1,2.17,1.02,0.97,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2NaPrBr6,MA,Na,Pr,Br,1,1,3,-1,2.17,1.02,0.99,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2NaPuBr6,MA,Na,Pu,Br,1,1,3,-1,2.17,1.02,1,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2NaRhBr6,MA,Na,Rh,Br,1,1,3,-1,2.17,1.02,0.66,0.8425,1.96,1.04,4.05,-1,1,0.6 +MA2NaRuBr6,MA,Na,Ru,Br,1,1,3,-1,2.17,1.02,0.68,0.85,1.96,1.04,4.03,-1,1,0.61 +MA2NaSbBr6,MA,Na,Sb,Br,1,1,3,-1,2.17,1.02,0.76,0.89,1.96,1.02,3.94,-1,1,0.65 +MA2NaScBr6,MA,Na,Sc,Br,1,1,3,-1,2.17,1.02,0.74,0.8825,1.96,1.03,3.95,-1,1,0.64 +MA2NaSmBr6,MA,Na,Sm,Br,1,1,3,-1,2.17,1.02,0.96,0.989,1.96,0.99,3.77,-1,1,0.72 +MA2NaTaBr6,MA,Na,Ta,Br,1,1,3,-1,2.17,1.02,0.72,0.87,1.96,1.03,3.98,-1,1,0.63 +MA2NaTbBr6,MA,Na,Tb,Br,1,1,3,-1,2.17,1.02,0.92,0.9715,1.96,1,3.8,-1,1,0.71 +MA2NaTiBr6,MA,Na,Ti,Br,1,1,3,-1,2.17,1.02,0.67,0.845,1.96,1.04,4.04,-1,1,0.6 +MA2NaTlBr6,MA,Na,Tl,Br,1,1,3,-1,2.17,1.02,0.88,0.9525,1.96,1,3.82,-1,1,0.7 +MA2NaTmBr6,MA,Na,Tm,Br,1,1,3,-1,2.17,1.02,0.88,0.95,1.96,1,3.83,-1,1,0.69 +MA2NaUBr6,MA,Na,U,Br,1,1,3,-1,2.17,1.02,1.02,1.0225,1.96,0.98,3.74,-1,1,0.73 +MA2NaVBr6,MA,Na,V,Br,1,1,3,-1,2.17,1.02,0.64,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2NaYBr6,MA,Na,Y,Br,1,1,3,-1,2.17,1.02,0.9,0.96,1.96,1,3.81,-1,1,0.7 +MA2NaYbBr6,MA,Na,Yb,Br,1,1,3,-1,2.17,1.02,0.87,0.944,1.96,1.01,3.84,-1,1,0.69 +MA2NbPdBr6,MA,Nb,Pd,Br,1,3,1,-1,2.17,0.72,0.59,0.655,1.96,1.12,4.76,-1,-1,0.28 +MA2NbRbBr6,MA,Nb,Rb,Br,1,3,1,-1,2.17,0.72,1.52,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2NbTlBr6,MA,Nb,Tl,Br,1,3,1,-1,2.17,0.72,1.5,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2NdNiBr6,MA,Nd,Ni,Br,1,2,2,-1,2.17,1.29,0.69,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2NdNoBr6,MA,Nd,No,Br,1,2,2,-1,2.17,1.29,1.1,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2NdNpBr6,MA,Nd,Np,Br,1,2,2,-1,2.17,1.29,1.1,1.195,1.96,0.93,3.68,-1,1,0.75 +MA2NdPbBr6,MA,Nd,Pb,Br,1,2,2,-1,2.17,1.29,1.19,1.24,1.96,0.91,3.71,-1,1,0.74 +MA2NdPdBr6,MA,Nd,Pd,Br,1,3,1,-1,2.17,0.98,0.59,0.7865,1.96,1.06,4.21,-1,-1,0.52 +MA2NdPtBr6,MA,Nd,Pt,Br,1,2,2,-1,2.17,1.29,0.8,1.045,1.96,0.97,3.72,-1,1,0.74 +MA2NdRaBr6,MA,Nd,Ra,Br,1,2,2,-1,2.17,1.29,1.48,1.385,1.96,0.87,3.9,-1,1,0.66 +MA2NdRbBr6,MA,Nd,Rb,Br,1,3,1,-1,2.17,0.98,1.52,1.2515,1.96,0.91,3.72,-1,1,0.74 +MA2NdSmBr6,MA,Nd,Sm,Br,1,2,2,-1,2.17,1.29,1.22,1.255,1.96,0.91,3.72,-1,1,0.74 +MA2NdSnBr6,MA,Nd,Sn,Br,1,2,2,-1,2.17,1.29,1.15,1.22,1.96,0.92,3.7,-1,1,0.75 +MA2NdSrBr6,MA,Nd,Sr,Br,1,2,2,-1,2.17,1.29,1.18,1.235,1.96,0.91,3.7,-1,1,0.74 +MA2NdTiBr6,MA,Nd,Ti,Br,1,2,2,-1,2.17,1.29,0.86,1.075,1.96,0.96,3.7,-1,1,0.75 +MA2NdTlBr6,MA,Nd,Tl,Br,1,3,1,-1,2.17,0.98,1.5,1.2415,1.96,0.91,3.71,-1,1,0.74 +MA2NdTmBr6,MA,Nd,Tm,Br,1,2,2,-1,2.17,1.29,1.03,1.16,1.96,0.94,3.68,-1,1,0.75 +MA2NdVBr6,MA,Nd,V,Br,1,2,2,-1,2.17,1.29,0.79,1.04,1.96,0.97,3.72,-1,1,0.74 +MA2NdYbBr6,MA,Nd,Yb,Br,1,2,2,-1,2.17,1.29,1.02,1.155,1.96,0.94,3.68,-1,1,0.75 +MA2NdZnBr6,MA,Nd,Zn,Br,1,2,2,-1,2.17,1.29,0.74,1.015,1.96,0.98,3.74,-1,1,0.73 +MA2NiNoBr6,MA,Ni,No,Br,1,2,2,-1,2.17,0.69,1.1,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2NiNpBr6,MA,Ni,Np,Br,1,2,2,-1,2.17,0.69,1.1,0.895,1.96,1.02,3.93,-1,1,0.65 +MA2NiPbBr6,MA,Ni,Pb,Br,1,2,2,-1,2.17,0.69,1.19,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2NiPdBr6,MA,Ni,Pd,Br,1,3,1,-1,2.17,0.6,0.59,0.595,1.96,1.14,5.11,-1,-1,0.18 +MA2NiPtBr6,MA,Ni,Pt,Br,1,2,2,-1,2.17,0.69,0.8,0.745,1.96,1.08,4.36,-1,-1,0.45 +MA2NiRaBr6,MA,Ni,Ra,Br,1,2,2,-1,2.17,0.69,1.48,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2NiRbBr6,MA,Ni,Rb,Br,1,3,1,-1,2.17,0.6,1.52,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2NiSmBr6,MA,Ni,Sm,Br,1,2,2,-1,2.17,0.69,1.22,0.955,1.96,1,3.82,-1,1,0.7 +MA2NiSnBr6,MA,Ni,Sn,Br,1,2,2,-1,2.17,0.69,1.15,0.92,1.96,1.01,3.88,-1,1,0.67 +MA2NiSrBr6,MA,Ni,Sr,Br,1,2,2,-1,2.17,0.69,1.18,0.935,1.96,1.01,3.85,-1,1,0.68 +MA2NiTiBr6,MA,Ni,Ti,Br,1,2,2,-1,2.17,0.69,0.86,0.775,1.96,1.07,4.25,-1,-1,0.5 +MA2NiTlBr6,MA,Ni,Tl,Br,1,3,1,-1,2.17,0.6,1.5,1.05,1.96,0.97,3.71,-1,1,0.74 +MA2NiTmBr6,MA,Ni,Tm,Br,1,2,2,-1,2.17,0.69,1.03,0.86,1.96,1.04,4.01,-1,1,0.62 +MA2NiVBr6,MA,Ni,V,Br,1,2,2,-1,2.17,0.69,0.79,0.74,1.96,1.08,4.37,-1,-1,0.44 +MA2NiYbBr6,MA,Ni,Yb,Br,1,2,2,-1,2.17,0.69,1.02,0.855,1.96,1.04,4.02,-1,1,0.61 +MA2NiZnBr6,MA,Ni,Zn,Br,1,2,2,-1,2.17,0.69,0.74,0.715,1.96,1.09,4.47,-1,-1,0.4 +MA2NoNpBr6,MA,No,Np,Br,1,2,2,-1,2.17,1.1,1.1,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2NoPbBr6,MA,No,Pb,Br,1,2,2,-1,2.17,1.1,1.19,1.145,1.96,0.94,3.68,-1,1,0.75 +MA2NoPdBr6,MA,No,Pd,Br,1,2,2,-1,2.17,1.1,0.86,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2NoPtBr6,MA,No,Pt,Br,1,2,2,-1,2.17,1.1,0.8,0.95,1.96,1,3.83,-1,1,0.69 +MA2NoRaBr6,MA,No,Ra,Br,1,2,2,-1,2.17,1.1,1.48,1.29,1.96,0.9,3.75,-1,1,0.72 +MA2NoSmBr6,MA,No,Sm,Br,1,2,2,-1,2.17,1.1,1.22,1.16,1.96,0.94,3.68,-1,1,0.75 +MA2NoSnBr6,MA,No,Sn,Br,1,2,2,-1,2.17,1.1,1.15,1.125,1.96,0.95,3.68,-1,1,0.75 +MA2NoSrBr6,MA,No,Sr,Br,1,2,2,-1,2.17,1.1,1.18,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2NoTiBr6,MA,No,Ti,Br,1,2,2,-1,2.17,1.1,0.86,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2NoTmBr6,MA,No,Tm,Br,1,2,2,-1,2.17,1.1,1.03,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2NoVBr6,MA,No,V,Br,1,2,2,-1,2.17,1.1,0.79,0.945,1.96,1.01,3.84,-1,1,0.69 +MA2NoYbBr6,MA,No,Yb,Br,1,2,2,-1,2.17,1.1,1.02,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2NoZnBr6,MA,No,Zn,Br,1,2,2,-1,2.17,1.1,0.74,0.92,1.96,1.01,3.88,-1,1,0.67 +MA2NpPbBr6,MA,Np,Pb,Br,1,2,2,-1,2.17,1.1,1.19,1.145,1.96,0.94,3.68,-1,1,0.75 +MA2NpPdBr6,MA,Np,Pd,Br,1,3,1,-1,2.17,1.01,0.59,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2NpPtBr6,MA,Np,Pt,Br,1,2,2,-1,2.17,1.1,0.8,0.95,1.96,1,3.83,-1,1,0.69 +MA2NpRaBr6,MA,Np,Ra,Br,1,2,2,-1,2.17,1.1,1.48,1.29,1.96,0.9,3.75,-1,1,0.72 +MA2NpRbBr6,MA,Np,Rb,Br,1,3,1,-1,2.17,1.01,1.52,1.265,1.96,0.91,3.73,-1,1,0.73 +MA2NpSmBr6,MA,Np,Sm,Br,1,2,2,-1,2.17,1.1,1.22,1.16,1.96,0.94,3.68,-1,1,0.75 +MA2NpSnBr6,MA,Np,Sn,Br,1,2,2,-1,2.17,1.1,1.15,1.125,1.96,0.95,3.68,-1,1,0.75 +MA2NpSrBr6,MA,Np,Sr,Br,1,2,2,-1,2.17,1.1,1.18,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2NpTiBr6,MA,Np,Ti,Br,1,2,2,-1,2.17,1.1,0.86,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2NpTlBr6,MA,Np,Tl,Br,1,3,1,-1,2.17,1.01,1.5,1.255,1.96,0.91,3.72,-1,1,0.74 +MA2NpTmBr6,MA,Np,Tm,Br,1,2,2,-1,2.17,1.1,1.03,1.065,1.96,0.97,3.7,-1,1,0.74 +MA2NpVBr6,MA,Np,V,Br,1,2,2,-1,2.17,1.1,0.79,0.945,1.96,1.01,3.84,-1,1,0.69 +MA2NpYbBr6,MA,Np,Yb,Br,1,2,2,-1,2.17,1.1,1.02,1.06,1.96,0.97,3.71,-1,1,0.74 +MA2NpZnBr6,MA,Np,Zn,Br,1,2,2,-1,2.17,1.1,0.74,0.92,1.96,1.01,3.88,-1,1,0.67 +MA2PPdBr6,MA,P,Pd,Br,1,3,1,-1,2.17,0.44,0.59,0.515,1.96,1.18,5.74,-1,-1,0.08 +MA2PRbBr6,MA,P,Rb,Br,1,3,1,-1,2.17,0.44,1.52,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2PTlBr6,MA,P,Tl,Br,1,3,1,-1,2.17,0.44,1.5,0.97,1.96,1,3.8,-1,1,0.71 +MA2PaPdBr6,MA,Pa,Pd,Br,1,3,1,-1,2.17,1.04,0.59,0.815,1.96,1.05,4.12,-1,1,0.56 +MA2PaRbBr6,MA,Pa,Rb,Br,1,3,1,-1,2.17,1.04,1.52,1.28,1.96,0.9,3.74,-1,1,0.73 +MA2PaTlBr6,MA,Pa,Tl,Br,1,3,1,-1,2.17,1.04,1.5,1.27,1.96,0.9,3.73,-1,1,0.73 +MA2PbPdBr6,MA,Pb,Pd,Br,1,2,2,-1,2.17,1.19,0.86,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2PbPtBr6,MA,Pb,Pt,Br,1,2,2,-1,2.17,1.19,0.8,0.995,1.96,0.99,3.77,-1,1,0.72 +MA2PbRaBr6,MA,Pb,Ra,Br,1,2,2,-1,2.17,1.19,1.48,1.335,1.96,0.89,3.81,-1,1,0.7 +MA2PbSmBr6,MA,Pb,Sm,Br,1,2,2,-1,2.17,1.19,1.22,1.205,1.96,0.92,3.69,-1,1,0.75 +MA2PbSnBr6,MA,Pb,Sn,Br,1,2,2,-1,2.17,1.19,1.15,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2PbSrBr6,MA,Pb,Sr,Br,1,2,2,-1,2.17,1.19,1.18,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2PbTiBr6,MA,Pb,Ti,Br,1,2,2,-1,2.17,1.19,0.86,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2PbTmBr6,MA,Pb,Tm,Br,1,2,2,-1,2.17,1.19,1.03,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2PbVBr6,MA,Pb,V,Br,1,2,2,-1,2.17,1.19,0.79,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2PbYbBr6,MA,Pb,Yb,Br,1,2,2,-1,2.17,1.19,1.02,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2PbZnBr6,MA,Pb,Zn,Br,1,2,2,-1,2.17,1.19,0.74,0.965,1.96,1,3.81,-1,1,0.7 +MA2PdPmBr6,MA,Pd,Pm,Br,1,1,3,-1,2.17,0.59,0.97,0.78,1.96,1.07,4.23,-1,-1,0.51 +MA2PdPrBr6,MA,Pd,Pr,Br,1,1,3,-1,2.17,0.59,0.99,0.79,1.96,1.06,4.2,-1,-1,0.52 +MA2PdPtBr6,MA,Pd,Pt,Br,1,2,2,-1,2.17,0.86,0.8,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2PdPuBr6,MA,Pd,Pu,Br,1,1,3,-1,2.17,0.59,1,0.795,1.96,1.06,4.18,-1,-1,0.53 +MA2PdRaBr6,MA,Pd,Ra,Br,1,2,2,-1,2.17,0.86,1.48,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2PdRbBr6,MA,Pd,Rb,Br,1,3,1,-1,2.17,0.76,1.52,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2PdRhBr6,MA,Pd,Rh,Br,1,1,3,-1,2.17,0.59,0.66,0.6275,1.96,1.13,4.91,-1,-1,0.23 +MA2PdRuBr6,MA,Pd,Ru,Br,1,1,3,-1,2.17,0.59,0.68,0.635,1.96,1.13,4.87,-1,-1,0.24 +MA2PdSbBr6,MA,Pd,Sb,Br,1,1,3,-1,2.17,0.59,0.76,0.675,1.96,1.11,4.66,-1,-1,0.32 +MA2PdScBr6,MA,Pd,Sc,Br,1,1,3,-1,2.17,0.59,0.74,0.6675,1.96,1.11,4.69,-1,-1,0.3 +MA2PdSmBr6,MA,Pd,Sm,Br,1,1,3,-1,2.17,0.59,0.96,0.774,1.96,1.07,4.25,-1,-1,0.5 +MA2PdSnBr6,MA,Pd,Sn,Br,1,2,2,-1,2.17,0.86,1.15,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2PdSrBr6,MA,Pd,Sr,Br,1,2,2,-1,2.17,0.86,1.18,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2PdTaBr6,MA,Pd,Ta,Br,1,1,3,-1,2.17,0.59,0.72,0.655,1.96,1.12,4.76,-1,-1,0.28 +MA2PdTbBr6,MA,Pd,Tb,Br,1,1,3,-1,2.17,0.59,0.92,0.7565,1.96,1.08,4.31,-1,-1,0.47 +MA2PdTiBr6,MA,Pd,Ti,Br,1,1,3,-1,2.17,0.59,0.67,0.63,1.96,1.13,4.9,-1,-1,0.24 +MA2PdTlBr6,MA,Pd,Tl,Br,1,1,3,-1,2.17,0.59,0.88,0.7375,1.96,1.08,4.38,-1,-1,0.44 +MA2PdTmBr6,MA,Pd,Tm,Br,1,1,3,-1,2.17,0.59,0.88,0.735,1.96,1.08,4.39,-1,-1,0.43 +MA2PdUBr6,MA,Pd,U,Br,1,1,3,-1,2.17,0.59,1.02,0.8075,1.96,1.06,4.15,-1,1,0.55 +MA2PdVBr6,MA,Pd,V,Br,1,1,3,-1,2.17,0.59,0.64,0.615,1.96,1.13,4.99,-1,-1,0.21 +MA2PdYBr6,MA,Pd,Y,Br,1,1,3,-1,2.17,0.59,0.9,0.745,1.96,1.08,4.36,-1,-1,0.45 +MA2PdYbBr6,MA,Pd,Yb,Br,1,1,3,-1,2.17,0.59,0.87,0.729,1.96,1.09,4.42,-1,-1,0.42 +MA2PdZnBr6,MA,Pd,Zn,Br,1,2,2,-1,2.17,0.86,0.74,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2PmRbBr6,MA,Pm,Rb,Br,1,3,1,-1,2.17,0.97,1.52,1.245,1.96,0.91,3.71,-1,1,0.74 +MA2PmTlBr6,MA,Pm,Tl,Br,1,3,1,-1,2.17,0.97,1.5,1.235,1.96,0.91,3.7,-1,1,0.74 +MA2PrRbBr6,MA,Pr,Rb,Br,1,3,1,-1,2.17,0.99,1.52,1.255,1.96,0.91,3.72,-1,1,0.74 +MA2PrTlBr6,MA,Pr,Tl,Br,1,3,1,-1,2.17,0.99,1.5,1.245,1.96,0.91,3.71,-1,1,0.74 +MA2PtRaBr6,MA,Pt,Ra,Br,1,2,2,-1,2.17,0.8,1.48,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2PtSmBr6,MA,Pt,Sm,Br,1,2,2,-1,2.17,0.8,1.22,1.01,1.96,0.98,3.75,-1,1,0.73 +MA2PtSnBr6,MA,Pt,Sn,Br,1,2,2,-1,2.17,0.8,1.15,0.975,1.96,1,3.79,-1,1,0.71 +MA2PtSrBr6,MA,Pt,Sr,Br,1,2,2,-1,2.17,0.8,1.18,0.99,1.96,0.99,3.77,-1,1,0.72 +MA2PtTiBr6,MA,Pt,Ti,Br,1,2,2,-1,2.17,0.8,0.86,0.83,1.96,1.05,4.08,-1,1,0.58 +MA2PtTmBr6,MA,Pt,Tm,Br,1,2,2,-1,2.17,0.8,1.03,0.915,1.96,1.02,3.89,-1,1,0.67 +MA2PtVBr6,MA,Pt,V,Br,1,2,2,-1,2.17,0.8,0.79,0.795,1.96,1.06,4.18,-1,-1,0.53 +MA2PtYbBr6,MA,Pt,Yb,Br,1,2,2,-1,2.17,0.8,1.02,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2PtZnBr6,MA,Pt,Zn,Br,1,2,2,-1,2.17,0.8,0.74,0.77,1.96,1.07,4.27,-1,-1,0.49 +MA2PuRbBr6,MA,Pu,Rb,Br,1,3,1,-1,2.17,1,1.52,1.26,1.96,0.91,3.72,-1,1,0.74 +MA2PuTlBr6,MA,Pu,Tl,Br,1,3,1,-1,2.17,1,1.5,1.25,1.96,0.91,3.72,-1,1,0.74 +MA2RaSmBr6,MA,Ra,Sm,Br,1,2,2,-1,2.17,1.48,1.22,1.35,1.96,0.88,3.84,-1,1,0.69 +MA2RaSnBr6,MA,Ra,Sn,Br,1,2,2,-1,2.17,1.48,1.15,1.315,1.96,0.89,3.79,-1,1,0.71 +MA2RaSrBr6,MA,Ra,Sr,Br,1,2,2,-1,2.17,1.48,1.18,1.33,1.96,0.89,3.81,-1,1,0.7 +MA2RaTiBr6,MA,Ra,Ti,Br,1,2,2,-1,2.17,1.48,0.86,1.17,1.96,0.93,3.68,-1,1,0.75 +MA2RaTmBr6,MA,Ra,Tm,Br,1,2,2,-1,2.17,1.48,1.03,1.255,1.96,0.91,3.72,-1,1,0.74 +MA2RaVBr6,MA,Ra,V,Br,1,2,2,-1,2.17,1.48,0.79,1.135,1.96,0.94,3.68,-1,1,0.75 +MA2RaYbBr6,MA,Ra,Yb,Br,1,2,2,-1,2.17,1.48,1.02,1.25,1.96,0.91,3.72,-1,1,0.74 +MA2RaZnBr6,MA,Ra,Zn,Br,1,2,2,-1,2.17,1.48,0.74,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2RbRhBr6,MA,Rb,Rh,Br,1,1,3,-1,2.17,1.52,0.66,1.0925,1.96,0.96,3.69,-1,1,0.75 +MA2RbRuBr6,MA,Rb,Ru,Br,1,1,3,-1,2.17,1.52,0.68,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2RbSbBr6,MA,Rb,Sb,Br,1,1,3,-1,2.17,1.52,0.76,1.14,1.96,0.94,3.68,-1,1,0.75 +MA2RbScBr6,MA,Rb,Sc,Br,1,1,3,-1,2.17,1.52,0.74,1.1325,1.96,0.94,3.68,-1,1,0.75 +MA2RbSmBr6,MA,Rb,Sm,Br,1,1,3,-1,2.17,1.52,0.96,1.239,1.96,0.91,3.71,-1,1,0.74 +MA2RbTaBr6,MA,Rb,Ta,Br,1,1,3,-1,2.17,1.52,0.72,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2RbTbBr6,MA,Rb,Tb,Br,1,1,3,-1,2.17,1.52,0.92,1.2215,1.96,0.92,3.7,-1,1,0.75 +MA2RbTiBr6,MA,Rb,Ti,Br,1,1,3,-1,2.17,1.52,0.67,1.095,1.96,0.96,3.69,-1,1,0.75 +MA2RbTlBr6,MA,Rb,Tl,Br,1,1,3,-1,2.17,1.52,0.88,1.2025,1.96,0.92,3.69,-1,1,0.75 +MA2RbTmBr6,MA,Rb,Tm,Br,1,1,3,-1,2.17,1.52,0.88,1.2,1.96,0.92,3.69,-1,1,0.75 +MA2RbUBr6,MA,Rb,U,Br,1,1,3,-1,2.17,1.52,1.02,1.2725,1.96,0.9,3.74,-1,1,0.73 +MA2RbVBr6,MA,Rb,V,Br,1,1,3,-1,2.17,1.52,0.64,1.08,1.96,0.96,3.69,-1,1,0.75 +MA2RbYBr6,MA,Rb,Y,Br,1,1,3,-1,2.17,1.52,0.9,1.21,1.96,0.92,3.69,-1,1,0.75 +MA2RbYbBr6,MA,Rb,Yb,Br,1,1,3,-1,2.17,1.52,0.87,1.194,1.96,0.93,3.68,-1,1,0.75 +MA2RhTlBr6,MA,Rh,Tl,Br,1,3,1,-1,2.17,0.66,1.5,1.0825,1.96,0.96,3.69,-1,1,0.75 +MA2RuTlBr6,MA,Ru,Tl,Br,1,3,1,-1,2.17,0.68,1.5,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2SbTlBr6,MA,Sb,Tl,Br,1,3,1,-1,2.17,0.76,1.5,1.13,1.96,0.95,3.68,-1,1,0.75 +MA2ScTlBr6,MA,Sc,Tl,Br,1,3,1,-1,2.17,0.74,1.5,1.1225,1.96,0.95,3.68,-1,1,0.75 +MA2SmSnBr6,MA,Sm,Sn,Br,1,2,2,-1,2.17,1.22,1.15,1.185,1.96,0.93,3.68,-1,1,0.75 +MA2SmSrBr6,MA,Sm,Sr,Br,1,2,2,-1,2.17,1.22,1.18,1.2,1.96,0.92,3.69,-1,1,0.75 +MA2SmTiBr6,MA,Sm,Ti,Br,1,2,2,-1,2.17,1.22,0.86,1.04,1.96,0.97,3.72,-1,1,0.74 +MA2SmTlBr6,MA,Sm,Tl,Br,1,3,1,-1,2.17,0.96,1.5,1.229,1.96,0.92,3.7,-1,1,0.74 +MA2SmTmBr6,MA,Sm,Tm,Br,1,2,2,-1,2.17,1.22,1.03,1.125,1.96,0.95,3.68,-1,1,0.75 +MA2SmVBr6,MA,Sm,V,Br,1,2,2,-1,2.17,1.22,0.79,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2SmYbBr6,MA,Sm,Yb,Br,1,2,2,-1,2.17,1.22,1.02,1.12,1.96,0.95,3.68,-1,1,0.75 +MA2SmZnBr6,MA,Sm,Zn,Br,1,2,2,-1,2.17,1.22,0.74,0.98,1.96,0.99,3.79,-1,1,0.71 +MA2SnSrBr6,MA,Sn,Sr,Br,1,2,2,-1,2.17,1.15,1.18,1.165,1.96,0.93,3.68,-1,1,0.75 +MA2SnTiBr6,MA,Sn,Ti,Br,1,2,2,-1,2.17,1.15,0.86,1.005,1.96,0.98,3.76,-1,1,0.72 +MA2SnTmBr6,MA,Sn,Tm,Br,1,2,2,-1,2.17,1.15,1.03,1.09,1.96,0.96,3.69,-1,1,0.75 +MA2SnVBr6,MA,Sn,V,Br,1,2,2,-1,2.17,1.15,0.79,0.97,1.96,1,3.8,-1,1,0.71 +MA2SnYbBr6,MA,Sn,Yb,Br,1,2,2,-1,2.17,1.15,1.02,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2SnZnBr6,MA,Sn,Zn,Br,1,2,2,-1,2.17,1.15,0.74,0.945,1.96,1.01,3.84,-1,1,0.69 +MA2SrTiBr6,MA,Sr,Ti,Br,1,2,2,-1,2.17,1.18,0.86,1.02,1.96,0.98,3.74,-1,1,0.73 +MA2SrTmBr6,MA,Sr,Tm,Br,1,2,2,-1,2.17,1.18,1.03,1.105,1.96,0.95,3.68,-1,1,0.75 +MA2SrVBr6,MA,Sr,V,Br,1,2,2,-1,2.17,1.18,0.79,0.985,1.96,0.99,3.78,-1,1,0.71 +MA2SrYbBr6,MA,Sr,Yb,Br,1,2,2,-1,2.17,1.18,1.02,1.1,1.96,0.95,3.69,-1,1,0.75 +MA2SrZnBr6,MA,Sr,Zn,Br,1,2,2,-1,2.17,1.18,0.74,0.96,1.96,1,3.81,-1,1,0.7 +MA2TaTlBr6,MA,Ta,Tl,Br,1,3,1,-1,2.17,0.72,1.5,1.11,1.96,0.95,3.68,-1,1,0.75 +MA2TbTlBr6,MA,Tb,Tl,Br,1,3,1,-1,2.17,0.92,1.5,1.2115,1.96,0.92,3.69,-1,1,0.75 +MA2TiTlBr6,MA,Ti,Tl,Br,1,3,1,-1,2.17,0.67,1.5,1.085,1.96,0.96,3.69,-1,1,0.75 +MA2TiTmBr6,MA,Ti,Tm,Br,1,2,2,-1,2.17,0.86,1.03,0.945,1.96,1.01,3.84,-1,1,0.69 +MA2TiVBr6,MA,Ti,V,Br,1,2,2,-1,2.17,0.86,0.79,0.825,1.96,1.05,4.1,-1,1,0.57 +MA2TiYbBr6,MA,Ti,Yb,Br,1,2,2,-1,2.17,0.86,1.02,0.94,1.96,1.01,3.84,-1,1,0.69 +MA2TiZnBr6,MA,Ti,Zn,Br,1,2,2,-1,2.17,0.86,0.74,0.8,1.96,1.06,4.17,-1,1,0.54 +MA2TlTmBr6,MA,Tl,Tm,Br,1,1,3,-1,2.17,1.5,0.88,1.19,1.96,0.93,3.68,-1,1,0.75 +MA2TlUBr6,MA,Tl,U,Br,1,1,3,-1,2.17,1.5,1.02,1.2625,1.96,0.91,3.73,-1,1,0.73 +MA2TlVBr6,MA,Tl,V,Br,1,1,3,-1,2.17,1.5,0.64,1.07,1.96,0.96,3.7,-1,1,0.74 +MA2TlYBr6,MA,Tl,Y,Br,1,1,3,-1,2.17,1.5,0.9,1.2,1.96,0.92,3.69,-1,1,0.75 +MA2TlYbBr6,MA,Tl,Yb,Br,1,1,3,-1,2.17,1.5,0.87,1.184,1.96,0.93,3.68,-1,1,0.75 +MA2TmVBr6,MA,Tm,V,Br,1,2,2,-1,2.17,1.03,0.79,0.91,1.96,1.02,3.9,-1,1,0.67 +MA2TmYbBr6,MA,Tm,Yb,Br,1,2,2,-1,2.17,1.03,1.02,1.025,1.96,0.98,3.73,-1,1,0.73 +MA2TmZnBr6,MA,Tm,Zn,Br,1,2,2,-1,2.17,1.03,0.74,0.885,1.96,1.03,3.95,-1,1,0.64 +MA2VYbBr6,MA,V,Yb,Br,1,2,2,-1,2.17,0.79,1.02,0.905,1.96,1.02,3.91,-1,1,0.66 +MA2VZnBr6,MA,V,Zn,Br,1,2,2,-1,2.17,0.79,0.74,0.765,1.96,1.07,4.28,-1,-1,0.48 +MA2YbZnBr6,MA,Yb,Zn,Br,1,2,2,-1,2.17,1.02,0.74,0.88,1.96,1.03,3.96,-1,1,0.64 diff --git a/perovskite-predictor/__init__.py b/perovskite-predictor/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..49469bbb524d217be61d949a9876afff3f27777b --- /dev/null +++ b/perovskite-predictor/__init__.py @@ -0,0 +1,3 @@ +from PredictPerovskites import PredictABX3 +from PredictPerovskites import PredictAABBXX6 + diff --git a/perovskite-predictor/classify_CCX3_demo.bkr b/perovskite-predictor/classify_CCX3_demo.bkr new file mode 100644 index 0000000000000000000000000000000000000000..9f10868b3fa2347605e135a3add7fa3c25b207de --- /dev/null +++ b/perovskite-predictor/classify_CCX3_demo.bkr @@ -0,0 +1,492 @@ +{ + "beaker": "2", + "evaluators": [ + { + "name": "HTML", + "plugin": "HTML", + "view": { + "cm": { + "mode": "smartHTMLMode" + } + } + }, + { + "name": "TeX", + "plugin": "TeX", + "view": { + "cm": { + "mode": "stex" + } + } + }, + { + "name": "JavaScript", + "plugin": "JavaScript", + "view": { + "cm": { + "mode": "javascript", + "background": "#FFE0F0" + } + }, + "languageVersion": "ES2015" + }, + { + "name": "Python3", + "plugin": "Python3", + "imports": "", + "supplementalClassPath": "" + } + ], + "cells": [ + { + "id": "codeJJDtKf", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "import numpy as np", + "import os", + "import pandas as pd", + "import math", + "import re" + ] + }, + "output": { + "result": "", + "selectedType": "Text", + "state": {}, + "height": 51 + }, + "evaluatorReader": false, + "isError": false + }, + { + "id": "codekOVvh8", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### process an inputted formula to determine the anions and cations", + "", + "# formula inputted by user (don't know A, B, X at this point; can be in any format)", + "CCX3 = 'PbTiO3'", + "", + "# collect all the elements", + "els = re.findall('[A-Z][a-z]?', CCX3)", + "", + "# collect all the elements with their stoichiometric amounts if provided", + "el_num_pairs = [[el_num_pair[idx] for idx in range(len(el_num_pair)) if el_num_pair[idx] != ''][0]", + " for el_num_pair in re.findall('([A-Z][a-z]\\d*)|([A-Z]\\d*)', CCX3)]", + "", + "# anion is element with 3 equivalents", + "X = [el_num_pair.replace('3', '') for el_num_pair in el_num_pairs if '3' in el_num_pair][0]", + "", + "# cations are the other elements", + "cations = [el for el in els if el != X]", + "", + "print('The input formula = %s' % CCX3)", + "print('The anion is determined to be %s' % X)", + "print('The cations are determined to be %s' % cations)" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "code9aO6X0", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### define some common oxidation states", + "", + "# oxidation states if the element is the anion", + "X_ox_dict = {'N' : -3,", + " 'O' : -2,", + " 'S' : -2,", + " 'Se' : -2,", + " 'F' : -1,", + " 'Cl' : -1,", + " 'Br' : -1,", + " 'I' : -1}", + "", + "# common cation oxidation states", + "plus_one = ['H', 'Li', 'Na', 'K', 'Rb', 'Cs', 'Fr', 'Ag']", + "plus_two = ['Be', 'Mg', 'Ca', 'Sr', 'Ba', 'Ra']", + "plus_three = ['Sc', 'Y', 'La', 'Al', 'Ga', 'In',", + " 'Pr', 'Nd', 'Pm', 'Sm', 'Eu', 'Gd', 'Tb',", + " 'Dy', 'Ho', 'Er', 'Tm', 'Yb', 'Lu']" + ] + }, + "output": { + "result": "", + "selectedType": "Text", + "state": {}, + "height": 51 + }, + "evaluatorReader": false, + "isError": false + }, + { + "id": "codew8XVol", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### make dictionary of Shannon ionic radii", + "", + "# starting with table available at v.web.umkc.edu/vanhornj/Radii.xls with Sn2+ added from 10.1039/c5sc04845a", + "# and organic cations from 10.1039/C4SC02211D", + "df = pd.read_csv('Shannon_Effective_Ionic_Radii.csv')", + "", + "df = df.rename(columns = {'OX. State': 'ox',", + " 'Coord. #': 'coord',", + " 'Crystal Radius': 'rcryst',", + " 'Ionic Radius': 'rion',", + " 'Spin State' : 'spin'})", + " ", + "df['spin'] = [spin if spin in ['HS', 'LS'] else 'only_spin' for spin in df.spin.values]", + "", + "def get_el(row):", + " ION = row['ION']", + " if ' ' in ION:", + " return ION.split(' ')[0]", + " elif '+' in ION:", + " return ION.split('+')[0]", + " elif '-' in ION:", + " return ION.split('-')[0]", + "", + "df['el'] = df.apply(lambda row: get_el(row), axis = 1)", + "", + "# get allowed oxidation states for each ion", + "el_to_ox = {}", + "for el in df.el.values:", + " el_to_ox[el] = list(set(df.ox.get((df['el'] == el)).tolist()))", + "", + "# get ionic radii as function of oxidation state -> coordination number -> spin state", + "ionic_radii_dict = {}", + "for el in el_to_ox:", + " # list of Shannon oxidation states for each element", + " oxs = el_to_ox[el]", + " ox_to_coord = {}", + " for ox in oxs:", + " # list of coordination numbers for each (element, oxidation state)", + " coords = df.coord.get((df['el'] == el) & (df['ox'] == ox)).tolist()", + " ox_to_coord[ox] = coords", + " coord_to_spin = {}", + " for coord in ox_to_coord[ox]:", + " # list of spin states for each (element, oxidation state, coordination number)", + " spin = df.spin.get((df['el'] == el) & (df['ox'] == ox) & (df['coord'] == coord)).tolist()", + " coord_to_spin[coord] = spin", + " spin_to_rad = {}", + " for spin in coord_to_spin[coord]:", + " # list of radiis for each (element, oxidation state, coordination number)", + " rad = df.rion.get((df['el'] == el) & (df['ox'] == ox) & (df['coord'] == coord) & (df['spin'] == spin)).tolist()[0]", + " spin_to_rad[spin] = rad ", + " coord_to_spin[coord] = spin_to_rad", + " ox_to_coord[ox] = coord_to_spin", + " ionic_radii_dict[el] = ox_to_coord", + "", + "# assign spin state for transition metals (assumes that if an ion can be high-spin, it will be)", + "spin_els = ['Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu']", + "starting_d = [4, 5, 6, 7, 8, 9]", + "d_dict = dict(zip(spin_els, starting_d))", + "for el in spin_els:", + " for ox in ionic_radii_dict[el].keys():", + " for coord in ionic_radii_dict[el][ox].keys():", + " if len(ionic_radii_dict[el][ox][coord].keys()) > 1:", + " num_d = d_dict[el] + 2 - ox", + " if num_d in [4, 5, 6, 7]:", + " ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['HS']", + " else:", + " ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['LS']", + " elif 'HS' in ionic_radii_dict[el][ox][coord].keys():", + " ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['HS']", + " elif 'LS' in ionic_radii_dict[el][ox][coord].keys():", + " ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['LS']", + "", + "print('e.g., the ionic radius of Ti4+ at CN of 6 = %.3f Angstrom' % ionic_radii_dict['Ti'][4][6]['only_spin'])", + "" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "codep3FIUO", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### determine the allowed oxidation states for each element in the compound", + "", + "allowed_ox_dict = {}", + "for cation in cations:", + " # if cation is commonly 1+, make that the only allowed oxidation state", + " if cation in plus_one:", + " allowed_ox_dict[cation] = [1]", + " # if cation is commonly 2+, make that the only allowed oxidation state", + " elif cation in plus_two:", + " allowed_ox_dict[cation] = [2]", + " else:", + " # otherwise, use the oxidation states that have corresponding Shannon radii", + " allowed_ox_dict[cation] = [val for val in list(ionic_radii_dict[cation].keys()) if val > 0]", + "# assign the oxidation state of X based on the allowed anion oxidation states", + "allowed_ox_dict[X] = [X_ox_dict[X]]", + "", + "for el in els:", + " print('The allowed oxidation state(s) of %s = %s' % (el, allowed_ox_dict[el]))" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "codeaER966", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### find all charge-balanced cation oxidation state combinations", + "ox1s = allowed_ox_dict[cations[0]]", + "ox2s = allowed_ox_dict[cations[1]]", + "oxX = allowed_ox_dict[X][0]", + "bal_combos = []", + "for ox1 in ox1s:", + " for ox2 in ox2s:", + " if ox1 + ox2 == -3*oxX:", + " bal_combos.append((ox1, ox2))", + "print('The charge balanced combinations are %s' % bal_combos)" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "codeJYKLUG", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### choose the most likely charge-balanced combination", + "combos = bal_combos", + "", + "# generate a dictionary of {cation : electronegativity} for help with assignment", + "chi_dict = {}", + "with open('electronegativities.csv') as f:", + " for line in f:", + " line = line.split(',')", + " if line[0] in cations:", + " chi_dict[line[0]] = float(line[1][:-1])", + "", + "# if only one charge-balanced combination exists, use it", + "if len(combos) == 1:", + " ox_states = dict(zip(cations, combos[0]))", + "# if two combos exists and they are the reverse of one another", + "elif (len(combos) == 2) and (combos[0] == combos[1][::-1]):", + " # assign the minimum oxidation state to the more electronegative cation", + " min_ox = np.min(combos[0])", + " max_ox = np.max(combos[1])", + " epos_el = [el for el in cations if chi_dict[el] == np.min(list(chi_dict.values()))][0]", + " eneg_el = [el for el in cations if el != epos_el][0]", + " ox_states = {epos_el : max_ox,", + " eneg_el : min_ox}", + "else:", + " # if one of the cations is probably 3+, let it be 3+", + " if (cations[0] in plus_three) or (cations[1] in plus_three):", + " if X == 'O':", + " if (3,3) in combos:", + " combo = (3,3)", + " ox_states = dict(zip(ox_states, list(combo)))", + " # else compare electronegativities - if 0.9 < chi1/chi2 < 1.1, minimize the oxidation state diff", + " elif np.min(list(chi_dict.values())) > 0.9 * np.max(list(chi_dict.values())):", + " diffs = [abs(combo[0] - combo[1]) for combo in combos]", + " mindex = [idx for idx in range(len(diffs)) if diffs[idx] == np.min(diffs)]", + " if len(mindex) == 1:", + " mindex = mindex[0]", + " combo = combos[mindex]", + " ox_states = dict(zip(cations, combo))", + " else:", + " min_ox = np.min([combos[idx] for idx in mindex])", + " max_ox = np.max([combos[idx] for idx in mindex])", + " epos_el = [el for el in cations if chi_dict[el] == np.min(list(chi_dict.values()))][0]", + " eneg_el = [el for el in cations if el != epos_el][0]", + " ox_states = {epos_el : max_ox,", + " eneg_el : min_ox} ", + " else:", + " diffs = [abs(combo[0] - combo[1]) for combo in combos]", + " maxdex = [idx for idx in range(len(diffs)) if diffs[idx] == np.max(diffs)]", + " if len(maxdex) == 1:", + " maxdex = maxdex[0]", + " combo = combos[maxdex]", + " else:", + " min_ox = np.min([combos[idx] for idx in maxdex])", + " max_ox = np.max([combos[idx] for idx in maxdex])", + " epos_el = [el for el in cations if chi_dict[el] == np.min(list(chi_dict.values()))][0]", + " eneg_el = [el for el in cations if el != epos_el][0]", + " ox_states = {epos_el : max_ox,", + " eneg_el : min_ox} ", + "print('The electronegativities of %s = %.2f and %s = %.2f' ", + " % (cations[0], chi_dict[cations[0]], cations[1], chi_dict[cations[1]]))", + "print('The assigned oxidation states are therefore %s = %.2f and %s = %.2f' ", + " % (cations[0], ox_states[cations[0]], cations[1], ox_states[cations[1]]))" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "codennEOFF", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### we know the oxidation states, but not which cation is A or B (yet)", + "### produce a dictionary of each cation as A or B", + "radii_dict = {}", + "for el in cations:", + " tmp_dict = {}", + " # get the oxidation state", + " ox = ox_states[el]", + " # get the coordination numbers for that cation by Shannon", + " coords = list(ionic_radii_dict[el][ox].keys())", + " # get the B CN as the one available nearest 6", + " B_coords = [abs(coord - 6) for coord in coords]", + " mindex = [idx for idx in range(len(B_coords)) if B_coords[idx] == np.min(B_coords)][0]", + " B_coord = coords[mindex]", + " # get the A CN as the one available nearest 12", + " A_coords = [abs(coord - 12) for coord in coords]", + " mindex = [idx for idx in range(len(A_coords)) if A_coords[idx] == np.min(A_coords)][0]", + " A_coord = coords[mindex]", + " # produce the equivalent B-site and A-site radii", + " B_rad = ionic_radii_dict[el][ox][B_coord]['only_spin']", + " A_rad = ionic_radii_dict[el][ox][A_coord]['only_spin']", + " tmp_dict['A_rad'] = A_rad", + " tmp_dict['B_rad'] = B_rad", + " radii_dict[el] = tmp_dict", + "", + "for el in cations:", + " print('The radius of %s on the A site would be %.2f Angstrom' % (el, radii_dict[el]['A_rad']))", + " print('The radius of %s on the B site would be %.2f Angstrom' % (el, radii_dict[el]['B_rad']))" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "codeJMQecj", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### determine A and B, where A is the larger cation", + "", + "", + "el1 = list(radii_dict.keys())[0]", + "el2 = list(radii_dict.keys())[1]", + "", + "if (radii_dict[el1]['A_rad'] > radii_dict[el2]['B_rad']) and (radii_dict[el1]['B_rad'] > radii_dict[el2]['A_rad']):", + " pred_A = el1", + "elif (radii_dict[el1]['A_rad'] < radii_dict[el2]['B_rad']) and (radii_dict[el1]['B_rad'] < radii_dict[el2]['A_rad']):", + " pred_A = el2", + "elif (radii_dict[el1]['A_rad'] > radii_dict[el2]['A_rad']) and (radii_dict[el1]['B_rad'] > radii_dict[el2]['B_rad']):", + " pred_A = el1", + "elif (radii_dict[el1]['A_rad'] < radii_dict[el2]['A_rad']) and (radii_dict[el1]['B_rad'] < radii_dict[el2]['B_rad']):", + " pred_A = el2", + "elif (radii_dict[el1]['B_rad'] > radii_dict[el2]['B_rad']):", + " pred_A = el1", + "elif (radii_dict[el1]['B_rad'] < radii_dict[el2]['B_rad']):", + " pred_A = el2", + "elif (radii_dict[el1]['A_rad'] > radii_dict[el2]['A_rad']):", + " pred_A = el1", + "elif (radii_dict[el1]['A_rad'] < radii_dict[el2]['A_rad']):", + " pred_A = el2 ", + "else:", + " # if the A and B radii are the same for both elements, choose the more oxidized element", + " if ox_dict[el1] < ox_dict[el2]:", + " pred_A = el1", + " else:", + " # if the elements have the same radii and oxidation state, choose at random", + " pred_A = el2", + " ", + "pred_B = [el for el in cations if el != pred_A][0]", + "", + "print('%s is predicted to be A site with oxidation state = %i and radius = %.2f' ", + " % (pred_A, ox_states[pred_A], radii_dict[pred_A]['A_rad']))", + "print('%s is predicted to be B site with oxidation state = %i and radius = %.2f' ", + " % (pred_B, ox_states[pred_B], radii_dict[pred_B]['B_rad']))" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + }, + { + "id": "codeHzNLdX", + "evaluator": "Python3", + "type": "code", + "input": { + "body": [ + "### make classification using tau", + "", + "nA = ox_states[pred_A]", + "rA = radii_dict[pred_A]['A_rad']", + "rB = radii_dict[pred_B]['B_rad']", + "rX = ionic_radii_dict[X][X_ox_dict[X]][6]['only_spin']", + "", + "tau = rX/rB - nA * (nA - (rA/rB)/np.log(rA/rB))", + "", + "print('tau = %.2f which is %s 4.18, so %s is predicted %s' ", + " % (tau, '<' if tau < 4.18 else '>', CCX3, 'perovskite' if tau < 4.18 else 'nonperovskite'))" + ] + }, + "output": { + "state": {} + }, + "evaluatorReader": false + } + ], + "tagMap": { + "root": [ + "codeJJDtKf", + "codekOVvh8", + "code9aO6X0", + "codew8XVol", + "codep3FIUO", + "codeaER966", + "codeJYKLUG", + "codennEOFF", + "codeJMQecj", + "codeHzNLdX" + ] + }, + "tagMap2": { + "initialization": [], + "IPython": [ + "codeJJDtKf", + "codekOVvh8", + "code9aO6X0", + "codew8XVol", + "codep3FIUO", + "codeaER966", + "codeJYKLUG", + "codennEOFF", + "codeJMQecj", + "codeHzNLdX" + ] + }, + "namespace": {} +} diff --git a/perovskite-predictor/electronegativities.csv b/perovskite-predictor/electronegativities.csv new file mode 100644 index 0000000000000000000000000000000000000000..f24504bf1950cfee0ad04f9e22a89aef0269128b --- /dev/null +++ b/perovskite-predictor/electronegativities.csv @@ -0,0 +1,109 @@ +H,2.2 +He,0 +Li,0.98 +Be,1.57 +B,2.04 +C,2.55 +N,3.04 +O,3.44 +F,3.98 +Ne,0 +Na,0.93 +Mg,1.31 +Al,1.61 +Si,1.9 +P,2.19 +S,2.58 +Cl,3.16 +Ar,0 +K,0.82 +Ca,1 +Sc,1.36 +Ti,1.54 +V,1.63 +Cr,1.66 +Mn,1.55 +Fe,1.83 +Co,1.88 +Ni,1.91 +Cu,1.9 +Zn,1.65 +Ga,1.81 +Ge,2.01 +As,2.18 +Se,2.55 +Br,2.96 +Kr,3 +Rb,0.82 +Sr,0.95 +Y,1.22 +Zr,1.33 +Nb,1.6 +Mo,2.16 +Tc,1.9 +Ru,2.2 +Rh,2.28 +Pd,2.2 +Ag,1.93 +Cd,1.69 +In,1.78 +Sn,1.96 +Sb,2.05 +Te,2.1 +I,2.66 +Xe,2.6 +Cs,0.79 +Ba,0.89 +La,1.1 +Ce,1.12 +Pr,1.13 +Nd,1.14 +Pm,1.13 +Sm,1.17 +Eu,1.2 +Gd,1.2 +Tb,1.1 +Dy,1.22 +Ho,1.23 +Er,1.24 +Tm,1.25 +Yb,1.1 +Lu,1.27 +Hf,1.3 +Ta,1.5 +W,2.36 +Re,1.9 +Os,2.2 +Ir,2.2 +Pt,2.28 +Au,2.54 +Hg,2 +Tl,1.62 +Pb,2.33 +Bi,2.02 +Po,2 +At,2.2 +Rn,0 +Fr,0.7 +Ra,0.9 +Ac,1.1 +Th,1.3 +Pa,1.5 +U,1.38 +Np,1.36 +Pu,1.28 +Am,1.3 +Cm,1.3 +Bk,1.3 +Cf,1.3 +Es,1.3 +Fm,1.3 +Md,1.3 +No,1.3 +Lr,1.3 +Rf,nan +Db,nan +Sg,nan +Bh,nan +Hs,nan +Mt,nan diff --git a/perovskite-predictor/make_radii_dict.py b/perovskite-predictor/make_radii_dict.py new file mode 100644 index 0000000000000000000000000000000000000000..252f8b8ba13b3fdc4c8c00378d5b9a715db63a45 --- /dev/null +++ b/perovskite-predictor/make_radii_dict.py @@ -0,0 +1,70 @@ +# -*- coding: utf-8 -*- +""" +Created on Thu Nov 9 16:25:59 2017 + +@author: Chris +""" + +import numpy as np +import pandas as pd + +df = pd.read_csv('Shannon_Effective_Ionic_Radii.csv') + +df = df.rename(columns = {'OX. State': 'ox', + 'Coord. #': 'coord', + 'Crystal Radius': 'rcryst', + 'Ionic Radius': 'rion', + 'Spin State' : 'spin'}) + +df['spin'] = [spin if spin in ['HS', 'LS'] else 'only_spin' for spin in df.spin.values] + +def get_el(row): + ION = row['ION'] + if ' ' in ION: + return ION.split(' ')[0] + elif '+' in ION: + return ION.split('+')[0] + elif '-' in ION: + return ION.split('-')[0] + +df['el'] = df.apply(lambda row: get_el(row), axis = 1) + +el_to_ox = {} +for el in df.el.values: + el_to_ox[el] = list(set(df.ox.get((df['el'] == el)).tolist())) + +ionic_radii_dict = {} +for el in el_to_ox: + oxs = el_to_ox[el] + ox_to_coord = {} + for ox in oxs: + coords = df.coord.get((df['el'] == el) & (df['ox'] == ox)).tolist() + ox_to_coord[ox] = coords + coord_to_spin = {} + for coord in ox_to_coord[ox]: + spin = df.spin.get((df['el'] == el) & (df['ox'] == ox) & (df['coord'] == coord)).tolist() + coord_to_spin[coord] = spin + spin_to_rad = {} + for spin in coord_to_spin[coord]: + rad = df.rion.get((df['el'] == el) & (df['ox'] == ox) & (df['coord'] == coord) & (df['spin'] == spin)).tolist()[0] + spin_to_rad[spin] = rad + coord_to_spin[coord] = spin_to_rad + ox_to_coord[ox] = coord_to_spin + ionic_radii_dict[el] = ox_to_coord + +spin_els = ['Cr', 'Mn', 'Fe', 'Co', 'Ni', 'Cu'] +starting_d = [4, 5, 6, 7, 8, 9] +d_dict = dict(zip(spin_els, starting_d)) +for el in spin_els: + for ox in ionic_radii_dict[el].keys(): + for coord in ionic_radii_dict[el][ox].keys(): + if len(ionic_radii_dict[el][ox][coord].keys()) > 1: + num_d = d_dict[el] + 2 - ox + if num_d in [4, 5, 6, 7]: + ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['HS'] + else: + ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['LS'] + elif 'HS' in ionic_radii_dict[el][ox][coord].keys(): + ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['HS'] + elif 'LS' in ionic_radii_dict[el][ox][coord].keys(): + ionic_radii_dict[el][ox][coord]['only_spin'] = ionic_radii_dict[el][ox][coord]['LS'] \ No newline at end of file