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
+93,Co+2,2,3d 7,6,LS,0.79,0.65,R,3.076923077
+94,Co+2,2,3d 7,6,HS,0.885,0.745,R*,2.684563758
+95,Co+2,2,3d 7,8,,1.04,0.9,,2.222222222
+96,Co+3,3,3d 6,6,LS,0.685,0.545,R*,5.504587156
+97,Co+3,3,3d 6,6,HS,0.75,0.61,,4.918032787
+98,Co+4,4,3d 5,4,,0.54,0.4,,10
+99,Co+4,4,3d 5,6,HS,0.67,0.53,R,7.547169811
+100,Cr+2,2,3d 4,6,LS,0.87,0.73,E,2.739726027
+101,Cr+2,2,3d 4,6,HS,0.94,0.8,R,2.5
+102,Cr+3,3,3d 3,6,,0.755,0.615,R*,4.87804878
+103,Cr+4,4,3d 2,4,,0.55,0.41,,9.756097561
+104,Cr+4,4,3d 2,6,,0.69,0.55,R,7.272727273
+105,Cr+5,5,3d 1,4,,0.485,0.345,R,14.49275362
+106,Cr+5,5,3d 1,6,,0.63,0.49,ER,10.20408163
+107,Cr+5,5,3d 1,8,,0.71,0.57,,8.771929825
+108,Cr+6,6,3p 6,4,,0.4,0.26,,23.07692308
+109,Cr+6,6,3p 6,6,,0.58,0.44,C,13.63636364
+110,Cs+1,1,5p 6,6,,1.81,1.67,,0.598802395
+111,Cs+1,1,5p 6,8,,1.88,1.74,,0.574712644
+112,Cs+1,1,5p 6,9,,1.92,1.78,,0.561797753
+113,Cs+1,1,5p 6,10,,1.95,1.81,,0.552486188
+114,Cs+1,1,5p 6,11,,1.99,1.85,,0.540540541
+115,Cs+1,1,5p 6,12,,2.02,1.88,,0.531914894
+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
+161,Fe+6,6,3d2,4,,0.39,0.25,R,24
+162,Fr+1,1,6p 6,6,,1.94,1.8,A,0.555555556
+163,Ga+3,3,3d 10,4,,0.61,0.47,*,6.382978723
+164,Ga+3,3,3d 10,5,,0.69,0.55,,5.454545455
+165,Ga+3,3,3d 10,6,,0.76,0.62,R*,4.838709677
+166,Gd+3,3,4f 7,6,,1.078,0.938,R,3.198294243
+167,Gd+3,3,4f 7,7,,1.14,1,,3
+168,Gd+3,3,4f 7,8,,1.193,1.053,R,2.849002849
+169,Gd+3,3,4f 7,9,,1.247,1.107,RC,2.7100271
+170,Ge+2,2,4s 2,6,,0.87,0.73,A,2.739726027
+171,Ge+4,4,3d 10,4,,0.53,0.39,*,10.25641026
+172,Ge+4,4,3d 10,6,,0.67,0.53,R*,7.547169811
+173,H+1,1,1s 0,1,,-0.24,-0.38,,-2.631578947
+174,H+1,1,1s 0,2,,-0.04,-0.18,,-5.555555556
+175,Hf+4,4,4f 14,4,,0.72,0.58,R,6.896551724
+176,Hf+4,4,4f 14,6,,0.85,0.71,R,5.633802817
+177,Hf+4,4,4f 14,7,,0.9,0.76,,5.263157895
+178,Hf+4,4,4f 14,8,,0.97,0.83,,4.819277108
+179,Hg+1,1,6s 1,3,,1.11,0.97,,1.030927835
+180,Hg+1,1,6s 1,6,,1.33,1.19,,0.840336134
+181,Hg+2,2,5d 10,2,,0.83,0.69,,2.898550725
+182,Hg+2,2,5d 10,4,,1.1,0.96,,2.083333333
+183,Hg+2,2,5d 10,6,,1.16,1.02,,1.960784314
+184,Hg+2,2,5d 10,8,,1.28,1.14,R,1.754385965
+185,Ho+3,3,4f 10,6,,1.041,0.901,R,3.32963374
+186,Ho+3,3,4f 10,8,,1.155,1.015,R,2.955665025
+187,Ho+3,3,4f 10,9,,1.212,1.072,R,2.798507463
+188,Ho+3,3,4f 10,10,,1.26,1.12,,2.678571429
+189,I-1,-1,5p 6,6,,2.06,2.2,A,-0.454545455
+190,I+5,5,5s 2,3,,0.58,0.44,*,11.36363636
+191,I+5,5,5s 2,6,,1.09,0.95,,5.263157895
+192,I+7,7,4d 10,4,,0.56,0.42,,16.66666667
+193,I+7,7,4d 10,6,,0.67,0.53,,13.20754717
+194,In+3,3,4d 10,4,,0.76,0.62,,4.838709677
+195,In+3,3,4d 10,6,,0.94,0.8,R*,3.75
+196,In+3,3,4d 10,8,,1.06,0.92,RC,3.260869565
+197,Ir+3,3,5d 6,6,,0.82,0.68,E,4.411764706
+198,Ir+4,4,5d 5,6,,0.765,0.625,R,6.4
+199,Ir+5,5,5d 4,6,,0.71,0.57,EM,8.771929825
+200,K+1,1,3p 6,4,,1.51,1.37,,0.729927007
+201,K+1,1,3p 6,6,,1.52,1.38,,0.724637681
+202,K+1,1,3p 6,7,,1.6,1.46,,0.684931507
+203,K+1,1,3p 6,8,,1.65,1.51,,0.662251656
+204,K+1,1,3p 6,9,,1.69,1.55,,0.64516129
+205,K+1,1,3p 6,10,,1.73,1.59,,0.628930818
+206,K+1,1,3p 6,12,,1.78,1.64,,0.609756098
+207,La+3,3,4d 10,6,,1.172,1.032,R,2.906976744
+208,La+3,3,4d 10,7,,1.24,1.1,,2.727272727
+209,La+3,3,4d 10,8,,1.3,1.16,R,2.586206897
+210,La+3,3,4d 10,9,,1.356,1.216,R,2.467105263
+211,La+3,3,4d 10,10,,1.41,1.27,,2.362204724
+212,La+3,3,4d 10,12,,1.5,1.36,C,2.205882353
+213,Li+1,1,1s 2,4,,0.73,0.59,*,1.694915254
+214,Li+1,1,1s 2,6,,0.9,0.76,*,1.315789474
+215,Li+1,1,1s 2,8,,1.06,0.92,C,1.086956522
+216,Lu+3,3,4f 14,6,,1.001,0.861,R,3.484320557
+217,Lu+3,3,4f 14,8,,1.117,0.977,R,3.07062436
+218,Lu+3,3,4f 14,9,,1.172,1.032,R,2.906976744
+219,Mg+2,2,2p 6,4,,0.71,0.57,,3.50877193
+220,Mg+2,2,2p 6,5,,0.8,0.66,,3.03030303
+221,Mg+2,2,2p 6,6,,0.86,0.72,*,2.777777778
+222,Mg+2,2,2p 6,8,,1.03,0.89,C,2.247191011
+223,Mn+2,2,3d 5,4,HS,0.8,0.66,,3.03030303
+224,Mn+2,2,3d 5,5,HS,0.89,0.75,C,2.666666667
+225,Mn+2,2,3d 5,6,LS,0.81,0.67,E,2.985074627
+226,Mn+2,2,3d 5,6,HS,0.97,0.83,R*,2.409638554
+227,Mn+2,2,3d 5,7,HS,1.04,0.9,C,2.222222222
+228,Mn+2,2,3d 5,8,,1.1,0.96,R,2.083333333
+229,Mn+3,3,3d 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
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+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
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+275,Ni+3,3,3d 7,6,HS,0.74,0.6,E,5
+276,Ni+4,4,3d 6,6,LS,0.62,0.48,R,8.333333333
+277,No+2,2,5f 14,6,,1.24,1.1,E,1.818181818
+278,Np+2,2,5f 5,6,,1.24,1.1,,1.818181818
+279,Np+3,3,5f 4,6,,1.15,1.01,,2.97029703
+280,Np+4,4,5f 3,6,,1.01,0.87,R,4.597701149
+281,Np+4,4,5f 3,8,,1.12,0.98,R,4.081632653
+282,Np+5,5,5f 2,6,,0.89,0.75,R,6.666666667
+283,Np+6,6,5f 1 ,6,,0.86,0.72,,8.333333333
+284,Np+7,7,6p 6,6,,0.85,0.71,R,9.85915493
+285,O-2,-2,2p 6,2,,1.21,1.35,A,-1.481481481
+286,O-2,-2,2p 6,3,,1.22,1.36,,-1.470588235
+287,O-2,-2,2p 6,4,,1.24,1.38,,-1.449275362
+288,O-2,-2,2p 6,6,,1.26,1.4,,-1.428571429
+289,O-2,-2,2p 6,8,,1.28,1.42,,-1.408450704
+294,Os+4,4,5d 4,6,,0.77,0.63,RM,6.349206349
+295,Os+5,5,5d 3,6,,0.715,0.575,E,8.695652174
+296,Os+6,6,5d 2,5,,0.63,0.49,,12.24489796
+297,Os+6,6,5d 2,6,,0.685,0.545,E,11.00917431
+298,Os+7,7,5d 1,6,,0.665,0.525,E,13.33333333
+299,Os+8,8,5p 6,4,,0.53,0.39,,20.51282051
+300,P+3,3,3s 2,6,,0.58,0.44,A,6.818181818
+301,P+5,5,2p 6,4,,0.31,0.17,*,29.41176471
+302,P+5,5,2p 6,5,,0.43,0.29,,17.24137931
+303,P+5,5,2p 6,6,,0.52,0.38,C,13.15789474
+304,Pa+3,3,5f 2,6,,1.18,1.04,E,2.884615385
+305,Pa+4,4,6d 1,6,,1.04,0.9,R,4.444444444
+306,Pa+4,4,6d 1,8,,1.15,1.01,,3.96039604
+307,Pa+5,5,6p 6,6,,0.92,0.78,,6.41025641
+308,Pa+5,5,6p 6,8,,1.05,0.91,,5.494505495
+309,Pa+5,5,6p 6,9,,1.09,0.95,,5.263157895
+310,Pb+2,2,6s 2,4,,1.12,0.98,C,2.040816327
+311,Pb+2,2,6s 2,6,,1.33,1.19,,1.680672269
+312,Pb+2,2,6s 2,7,,1.37,1.23,C,1.62601626
+313,Pb+2,2,6s 2,8,,1.43,1.29,C,1.550387597
+314,Pb+2,2,6s 2,9,,1.49,1.35,C,1.481481481
+315,Pb+2,2,6s 2,10,,1.54,1.4,C,1.428571429
+316,Pb+2,2,6s 2,11,,1.59,1.45,C,1.379310345
+317,Pb+2,2,6s 2,12,,1.63,1.49,,1.342281879
+318,Pb+4,4,5d 10,4,,0.79,0.65,E,6.153846154
+319,Pb+4,4,5d 10,5,,0.87,0.73,E,5.479452055
+320,Pb+4,4,5d 10,6,,0.915,0.775,R,5.161290323
+321,Pb+4,4,5d 10,8,,1.08,0.94,R,4.255319149
+322,Pd+1,1,4d 9,2,,0.73,0.59,,1.694915254
+323,Pd+2,2,4d 8,4,,0.78,0.64,,3.125
+324,Pd+2,2,4d 8,6,,1,0.86,,2.325581395
+325,Pd+3,3,4d 7,6,,0.9,0.76,,3.947368421
+326,Pd+4,4,4d 6,6,,0.755,0.615,R,6.504065041
+327,Pm+3,3,4f 4,6,,1.11,0.97,R,3.092783505
+328,Pm+3,3,4f 4,8,,1.233,1.093,R,2.74473925
+329,Pm+3,3,4f 4,9,,1.284,1.144,R,2.622377622
+330,Po+4,4,6s 2,6,,1.08,0.94,R,4.255319149
+331,Po+4,4,6s 2,8,,1.22,1.08,R,3.703703704
+332,Po+6,6,5d 10,6,,0.81,0.67,A,8.955223881
+333,Pr+3,3,4f 2,6,,1.13,0.99,R,3.03030303
+334,Pr+3,3,4f 2,8,,1.266,1.126,R,2.664298401
+335,Pr+3,3,4f 2,9,,1.319,1.179,R,2.544529262
+336,Pr+4,4,4f 1,6,,0.99,0.85,R,4.705882353
+337,Pr+4,4,4f 1,8,,1.1,0.96,R,4.166666667
+338,Pt+2,2,5d 8,4,,0.74,0.6,,3.333333333
+339,Pt+2,2,5d 8,6,,0.94,0.8,A,2.5
+340,Pt+4,4,5d 6,6,,0.765,0.625,R,6.4
+341,Pt+5,5,5d 5,6,,0.71,0.57,ER,8.771929825
+342,Pu+3,3,5f 5,6,,1.14,1,R,3
+343,Pu+4,4,5f 4,6,,1,0.86,R,4.651162791
+344,Pu+4,4,5f 4,8,,1.1,0.96,,4.166666667
+345,Pu+5,5,5f 3,6,,0.88,0.74,E,6.756756757
+346,Pu+6,6,5f 2,6,,0.85,0.71,R,8.450704225
+347,Ra+2,2,6p 6,8,,1.62,1.48,R,1.351351351
+348,Ra+2,2,6p 6,12,,1.84,1.7,R,1.176470588
+349,Rb+1,1,4p 6,6,,1.66,1.52,,0.657894737
+350,Rb+1,1,4p 6,7,,1.7,1.56,,0.641025641
+351,Rb+1,1,4p 6,8,,1.75,1.61,,0.621118012
+352,Rb+1,1,4p 6,9,,1.77,1.63,E,0.613496933
+353,Rb+1,1,4p 6,10,,1.8,1.66,,0.602409639
+354,Rb+1,1,4p 6,11,,1.83,1.69,,0.591715976
+355,Rb+1,1,4p 6,12,,1.86,1.72,,0.581395349
+356,Rb+1,1,4p 6,14,,1.97,1.83,,0.546448087
+357,Re+4,4,5d 3,6,,0.77,0.63,RM,6.349206349
+358,Re+5,5,5d 2,6,,0.72,0.58,E,8.620689655
+359,Re+6,6,5d 1,6,,0.69,0.55,E,10.90909091
+360,Re+7,7,5p 6,4,,0.52,0.38,,18.42105263
+361,Re+7,7,5p 6,6,,0.67,0.53,,13.20754717
+362,Rh+3,3,4d 6,6,,0.805,0.665,R,4.511278195
+363,Rh+4,4,4d 5,6,,0.74,0.6,RM,6.666666667
+364,Rh+5,5,4d 4,6,,0.69,0.55,,9.090909091
+365,Ru+3,3,4d 5,6,,0.82,0.68,,4.411764706
+366,Ru+4,4,4d 4,6,,0.76,0.62,RM,6.451612903
+367,Ru+5,5,4d 3,6,,0.705,0.565,ER,8.849557522
+368,Ru+7,7,4d 1,4,,0.52,0.38,,18.42105263
+369,Ru+8,8,4p 6,4,,0.5,0.36,,22.22222222
+370,S-2,-2,3p 6,6,,1.7,1.84,P,-1.086956522
+371,S+4,4,3s 2,6,,0.51,0.37,A,10.81081081
+372,S+6,6,2p 6,4,,0.26,0.12,*,50
+373,S+6,6,2p 6,6,,0.43,0.29,C,20.68965517
+374,Sb+3,3,5s 2,4,,0.9,0.74,,4.054054054
+375,Sb+3,3,5s 2,5,,0.94,0.8,,3.75
+376,Sb+3,3,5s 2,6,,0.9,0.76,A,3.947368421
+377,Sb+5,5,4d 10,6,,0.74,0.6,*,8.333333333
+378,Sc+3,3,3p 6,6,,0.885,0.745,R*,4.026845638
+379,Sc+3,3,3p 6,8,,1.01,0.87,R*,3.448275862
+380,Se-2,-2,4p 6,6,,1.84,1.98,P,-1.01010101
+381,Se+4,4,4s 2,6,,0.64,0.5,A,8
+382,Se+6,6,3d 10,4,,0.42,0.28,*,21.42857143
+383,Se+6,6,3d 10,6,,0.56,0.42,C,14.28571429
+384,Si+4,4,2p 6,4,,0.4,0.26,*,15.38461538
+385,Si+4,4,2p 6,6,,0.54,0.4,R*,10
+386,Sm+2,2,4f 6,7,,1.36,1.22,,1.639344262
+387,Sm+2,2,4f 6,8,,1.41,1.27,,1.57480315
+388,Sm+2,2,4f 6,9,,1.46,1.32,,1.515151515
+389,Sm+3,3,4f 5,6,,1.098,0.958,R,3.131524008
+390,Sm+3,3,4f 5,7,,1.16,1.02,E,2.941176471
+391,Sm+3,3,4f 5,8,,1.219,1.079,R,2.780352178
+392,Sm+3,3,4f 5,9,,1.272,1.132,R,2.650176678
+393,Sm+3,3,4f 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
+416,Tc+4,4,4d 3,6,,0.785,0.645,RM,6.201550388
+417,Tc+5,5,4d 2,6,,0.74,0.6,ER,8.333333333
+418,Tc+7,7,4p 6,4,,0.51,0.37,,18.91891892
+419,Tc+7,7,4p 6,6,,0.7,0.56,A,12.5
+420,Te-2,-2,5p 6,6,,2.07,2.21,P,-0.904977376
+421,Te+4,4,5s 2,3,,0.66,0.52,,7.692307692
+422,Te+4,4,5s 2,4,,0.8,0.66,,6.060606061
+423,Te+4,4,5s 2,6,,1.11,0.97,,4.12371134
+424,Te+6,6,4d 10,4,,0.57,0.43,C,13.95348837
+425,Te+6,6,4d 10,6,,0.7,0.56,*,10.71428571
+426,Th+4,4,6p 6,6,,1.08,0.94,C,4.255319149
+427,Th+4,4,6p 6,8,,1.19,1.05,RC,3.80952381
+428,Th+4,4,6p 6,9,,1.23,1.09,*,3.669724771
+429,Th+4,4,6p 6,10,,1.27,1.13,E,3.539823009
+430,Th+4,4,6p 6,11,,1.32,1.18,C,3.389830508
+431,Th+4,4,6p 6,12,,1.35,1.21,C,3.305785124
+432,Ti+2,2,3d 2,6,,1,0.86,E,2.325581395
+433,Ti+3,3,3d 1,6,,0.81,0.67,R*,4.47761194
+434,Ti+4,4,3p 6,4,,0.56,0.42,C,9.523809524
+435,Ti+4,4,3p 6,5,,0.65,0.51,C,7.843137255
+436,Ti+4,4,3p 6,6,,0.745,0.605,R*,6.611570248
+437,Ti+4,4,3p 6,8,,0.88,0.74,C,5.405405405
+438,Tl+1,1,6s 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