From fbea05ff55ec530de3de7836b45bda46e5ad168a Mon Sep 17 00:00:00 2001 From: Alberto Fabrizio Date: Thu, 23 Jul 2020 14:43:58 +0200 Subject: [PATCH] first commit + example data --- epsim.py | 97 +++ example_data/descript.dat | 1511 +++++++++++++++++++++++++++++++++++++ example_data/mydata.txt | 1510 ++++++++++++++++++++++++++++++++++++ 3 files changed, 3118 insertions(+) create mode 100644 epsim.py create mode 100644 example_data/descript.dat create mode 100644 example_data/mydata.txt diff --git a/epsim.py b/epsim.py new file mode 100644 index 0000000..8befd34 --- /dev/null +++ b/epsim.py @@ -0,0 +1,97 @@ +import sys, getopt +import numpy as np +import matplotlib +import matplotlib.pyplot as plt + +def compute_sabatier(rxn_nrj,steps): + sab = np.zeros(steps) + sab[:] = rxn_nrj/steps + return sab + +def load_features(filename, cols): + return np.loadtxt(filename,usecols = cols) + +def stdize(X): + """ x_std = (x - mu) / sigma """ + + mu = np.mean(X, axis=0) + sigma = np.std(X, axis=0) + + X -= mu + X /= sigma + return X + +def distance(X): + """ Compute Pairwise Distance Matrix + with Euclidean norm + dist(x, y) = sqrt(dot(x, x) - 2 * dot(x, y) + dot(y, y)) + """ + + X2 = np.sum(X**2, axis=1)[:,np.newaxis] + Y2 = np.sum(X**2, axis=1) + XY = -2 * np.dot(X,X.T) + dist = X2+Y2+XY + + # Cure floating point round up errors + np.maximum(dist, 0, out=dist) + np.fill_diagonal(dist, 0) + + return np.sqrt(dist, out=dist) + + +def main(argv): + filename = '' + try: + opts, args = getopt.getopt(argv,"hi:f:r:s:d:c:",["ifile=","fcol=","rxn=","stp=","desc","dcol"]) + except getopt.GetoptError: + print('epsim.py -i -f [feature columns in base 0] -r -s -d -c ') + sys.exit(2) + for opt, arg in opts: + if opt == '-h': + print('epsim.py -i -f [feature columns in base 0] -r -s -d -c ') + print("e.g. python epsim.py -i mydata.txt -f 1,2,3,4,5,6 -r -30.738 -s 6 -d descript.dat -c 1 ") + sys.exit() + elif opt in ("-i", "--ifile"): + filename = arg + elif opt in ("-f", "--fcol"): + cols = tuple(np.array(arg.split(','),dtype=int)) + elif opt in ("-r", "--rxn"): + rxn_nrj = float(arg) + elif opt in ("-s", "--stp"): + steps = int(arg) + elif opt in ("-d", "--desc"): + desc_file = arg + elif opt in ("-c", "--dcol"): + desc_col = int(arg) + + # Sanity check + if steps != len(cols): + print("The number of features must be equal to the reaction steps") + sys.exit(2) + + sab = compute_sabatier(rxn_nrj,steps) + save = True + feat = load_features(filename, cols) + feat = np.vstack((feat,sab)) + feat_STD = stdize(feat) + dist = distance(feat_STD)[-1,:] + + if save: + np.save('sim', dist) + + X = np.loadtxt(desc_file, usecols = desc_col) + Y = 1 - (dist/np.linalg.norm(dist)) + + fig, ax = plt.subplots() + + ax.axes.get_xaxis().set_visible(True) + ax.axes.get_yaxis().set_visible(False) + + cax = ax.scatter(X,Y,s=10) + plt.xlabel(r'Descriptor [kcal/mol]') + plt.savefig("epsim.png") + plt.show() + return + +if __name__ == "__main__": + main(sys.argv[1:]) diff --git 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-12.14 +Rh_22_6_int5.xyz -11.37 +Rh_22_8_int5.xyz -12.73 +Rh_22_9_int5.xyz -15.08 +Rh_22_10_int5.xyz -12.86 +Rh_22_11_int5.xyz -11.75 +Rh_22_12_int5.xyz -13.14 +Rh_22_13_int5.xyz 0.97 +Rh_22_14_int5.xyz -11.47 +Rh_22_16_int5.xyz -18.21 +Rh_22_17_int5.xyz -13.43 +Rh_22_18_int5.xyz -4.28 +Rh_22_19_int5.xyz -17.95 +Rh_22_20_int5.xyz -9.41 +Rh_22_21_int5.xyz -11.97 +Rh_22_22_int5.xyz -3.90 +Ir_0_0_int5.xyz -21.82 +Ir_0_1_int5.xyz -20.65 +Ir_0_2_int5.xyz -19.48 +Ir_0_3_int5.xyz -9.81 +Ir_0_4_int5.xyz -23.95 +Ir_0_5_int5.xyz -17.09 +Ir_0_6_int5.xyz -25.08 +Ir_0_7_int5.xyz -11.56 +Ir_0_8_int5.xyz -20.44 +Ir_0_9_int5.xyz -24.74 +Ir_0_10_int5.xyz -21.17 +Ir_0_11_int5.xyz -27.32 +Ir_0_12_int5.xyz -19.43 +Ir_0_13_int5.xyz -14.98 +Ir_0_14_int5.xyz -24.26 +Ir_0_15_int5.xyz -13.24 +Ir_0_16_int5.xyz -19.52 +Ir_0_17_int5.xyz -21.28 +Ir_0_18_int5.xyz -16.61 +Ir_0_19_int5.xyz -22.39 +Ir_0_20_int5.xyz -13.87 +Ir_0_21_int5.xyz -18.39 +Ir_0_22_int5.xyz -12.08 +Ir_1_0_int5.xyz -21.89 +Ir_1_1_int5.xyz -18.86 +Ir_1_2_int5.xyz -15.24 +Ir_1_3_int5.xyz -13.51 +Ir_1_4_int5.xyz -23.82 +Ir_1_5_int5.xyz -15.28 +Ir_1_6_int5.xyz -15.68 +Ir_1_7_int5.xyz 3.44 +Ir_1_8_int5.xyz -19.85 +Ir_1_9_int5.xyz -18.17 +Ir_1_10_int5.xyz -21.63 +Ir_1_11_int5.xyz -21.73 +Ir_1_12_int5.xyz -20.56 +Ir_1_13_int5.xyz -8.89 +Ir_1_14_int5.xyz -20.11 +Ir_1_16_int5.xyz -17.63 +Ir_1_17_int5.xyz -15.72 +Ir_1_18_int5.xyz -15.34 +Ir_1_19_int5.xyz -20.44 +Ir_1_20_int5.xyz -15.19 +Ir_1_21_int5.xyz -15.50 +Ir_1_22_int5.xyz -12.71 +Ir_2_0_int5.xyz -17.86 +Ir_2_1_int5.xyz -15.81 +Ir_2_2_int5.xyz -13.50 +Ir_2_3_int5.xyz -13.74 +Ir_2_4_int5.xyz -16.09 +Ir_2_5_int5.xyz -12.44 +Ir_2_6_int5.xyz -16.77 +Ir_2_7_int5.xyz -1.53 +Ir_2_8_int5.xyz -15.93 +Ir_2_9_int5.xyz -20.22 +Ir_2_10_int5.xyz -22.12 +Ir_2_11_int5.xyz -22.20 +Ir_2_12_int5.xyz -18.60 +Ir_2_13_int5.xyz -14.83 +Ir_2_14_int5.xyz -18.17 +Ir_2_16_int5.xyz -18.82 +Ir_2_17_int5.xyz -17.10 +Ir_2_18_int5.xyz -13.26 +Ir_2_19_int5.xyz -11.16 +Ir_2_20_int5.xyz -8.17 +Ir_2_21_int5.xyz -3.03 +Ir_2_22_int5.xyz -11.16 +Ir_3_0_int5.xyz -17.24 +Ir_3_1_int5.xyz -16.42 +Ir_3_2_int5.xyz -15.07 +Ir_3_3_int5.xyz -8.76 +Ir_3_4_int5.xyz -21.86 +Ir_3_5_int5.xyz -18.38 +Ir_3_6_int5.xyz -16.09 +Ir_3_8_int5.xyz -16.30 +Ir_3_9_int5.xyz -20.47 +Ir_3_10_int5.xyz -16.73 +Ir_3_11_int5.xyz -18.37 +Ir_3_12_int5.xyz -14.33 +Ir_3_13_int5.xyz -2.44 +Ir_3_14_int5.xyz 8.55 +Ir_3_16_int5.xyz -20.65 +Ir_3_17_int5.xyz -18.53 +Ir_3_18_int5.xyz -12.98 +Ir_3_19_int5.xyz -16.40 +Ir_3_20_int5.xyz -6.00 +Ir_3_21_int5.xyz -9.38 +Ir_3_22_int5.xyz -1.59 +Ir_4_0_int5.xyz -22.68 +Ir_4_1_int5.xyz -19.90 +Ir_4_2_int5.xyz -18.48 +Ir_4_3_int5.xyz -13.55 +Ir_4_4_int5.xyz -18.91 +Ir_4_5_int5.xyz -21.80 +Ir_4_6_int5.xyz -21.64 +Ir_4_7_int5.xyz -10.54 +Ir_4_8_int5.xyz -19.86 +Ir_4_9_int5.xyz -18.52 +Ir_4_10_int5.xyz -20.88 +Ir_4_11_int5.xyz -23.34 +Ir_4_12_int5.xyz -21.05 +Ir_4_13_int5.xyz -5.57 +Ir_4_14_int5.xyz -21.10 +Ir_4_16_int5.xyz -26.06 +Ir_4_17_int5.xyz -24.85 +Ir_4_18_int5.xyz -24.85 +Ir_4_19_int5.xyz -25.40 +Ir_4_20_int5.xyz -17.16 +Ir_4_21_int5.xyz -16.68 +Ir_4_22_int5.xyz -4.81 +Ir_5_0_int5.xyz -23.30 +Ir_5_1_int5.xyz -15.90 +Ir_5_2_int5.xyz -14.46 +Ir_5_3_int5.xyz -9.26 +Ir_5_4_int5.xyz -22.66 +Ir_5_5_int5.xyz -18.86 +Ir_5_6_int5.xyz -21.35 +Ir_5_7_int5.xyz 1.97 +Ir_5_8_int5.xyz -21.46 +Ir_5_9_int5.xyz -20.14 +Ir_5_10_int5.xyz -25.90 +Ir_5_11_int5.xyz -23.68 +Ir_5_12_int5.xyz -22.36 +Ir_5_13_int5.xyz -31.57 +Ir_5_14_int5.xyz -18.21 +Ir_5_16_int5.xyz -23.83 +Ir_5_17_int5.xyz -21.64 +Ir_5_18_int5.xyz -22.12 +Ir_5_19_int5.xyz -23.75 +Ir_5_20_int5.xyz -18.25 +Ir_5_21_int5.xyz -20.44 +Ir_5_22_int5.xyz -8.53 +Ir_6_0_int5.xyz -21.08 +Ir_6_1_int5.xyz -17.00 +Ir_6_2_int5.xyz -13.10 +Ir_6_3_int5.xyz -15.22 +Ir_6_4_int5.xyz -18.79 +Ir_6_5_int5.xyz -22.07 +Ir_6_6_int5.xyz -17.66 +Ir_6_7_int5.xyz 2.11 +Ir_6_8_int5.xyz -21.62 +Ir_6_9_int5.xyz -18.39 +Ir_6_10_int5.xyz -20.67 +Ir_6_11_int5.xyz -17.83 +Ir_6_12_int5.xyz -28.70 +Ir_6_13_int5.xyz -18.25 +Ir_6_14_int5.xyz -23.65 +Ir_6_15_int5.xyz -17.99 +Ir_6_16_int5.xyz -26.33 +Ir_6_17_int5.xyz -23.39 +Ir_6_18_int5.xyz -28.14 +Ir_6_19_int5.xyz -23.72 +Ir_6_20_int5.xyz -25.36 +Ir_6_21_int5.xyz -14.75 +Ir_6_22_int5.xyz -11.35 +Ir_7_0_int5.xyz -21.34 +Ir_7_1_int5.xyz -11.51 +Ir_7_2_int5.xyz -21.37 +Ir_7_3_int5.xyz 5.72 +Ir_7_4_int5.xyz -14.79 +Ir_7_5_int5.xyz -10.15 +Ir_7_6_int5.xyz -12.13 +Ir_7_8_int5.xyz -3.52 +Ir_7_9_int5.xyz -8.60 +Ir_7_10_int5.xyz -10.43 +Ir_7_11_int5.xyz -12.58 +Ir_7_12_int5.xyz -10.06 +Ir_7_14_int5.xyz -11.19 +Ir_7_16_int5.xyz -14.74 +Ir_7_17_int5.xyz -9.39 +Ir_7_18_int5.xyz -13.90 +Ir_7_21_int5.xyz -6.92 +Ir_7_22_int5.xyz -10.86 +Ir_8_0_int5.xyz -22.71 +Ir_8_1_int5.xyz -24.41 +Ir_8_2_int5.xyz -10.65 +Ir_8_3_int5.xyz -26.10 +Ir_8_4_int5.xyz -23.65 +Ir_8_5_int5.xyz -16.49 +Ir_8_6_int5.xyz -22.86 +Ir_8_7_int5.xyz 7.36 +Ir_8_8_int5.xyz -23.25 +Ir_8_9_int5.xyz -15.76 +Ir_8_10_int5.xyz -22.37 +Ir_8_11_int5.xyz -21.84 +Ir_8_12_int5.xyz -23.71 +Ir_8_13_int5.xyz -11.13 +Ir_8_14_int5.xyz -24.26 +Ir_8_15_int5.xyz -10.21 +Ir_8_16_int5.xyz -20.84 +Ir_8_17_int5.xyz -25.89 +Ir_8_18_int5.xyz -24.36 +Ir_8_19_int5.xyz -22.45 +Ir_8_20_int5.xyz -24.80 +Ir_8_21_int5.xyz -18.97 +Ir_8_22_int5.xyz -19.62 +Ir_9_0_int5.xyz -21.89 +Ir_9_1_int5.xyz -19.89 +Ir_9_2_int5.xyz -12.73 +Ir_9_3_int5.xyz -10.43 +Ir_9_4_int5.xyz -22.43 +Ir_9_5_int5.xyz -19.52 +Ir_9_6_int5.xyz -23.03 +Ir_9_8_int5.xyz -23.99 +Ir_9_9_int5.xyz -20.01 +Ir_9_10_int5.xyz -19.08 +Ir_9_11_int5.xyz -25.56 +Ir_9_12_int5.xyz -22.76 +Ir_9_13_int5.xyz -15.60 +Ir_9_14_int5.xyz -24.20 +Ir_9_15_int5.xyz -20.08 +Ir_9_16_int5.xyz -20.90 +Ir_9_17_int5.xyz -24.84 +Ir_9_18_int5.xyz -18.77 +Ir_9_19_int5.xyz -16.54 +Ir_9_20_int5.xyz -19.80 +Ir_9_21_int5.xyz -12.52 +Ir_9_22_int5.xyz -9.13 +Ir_10_0_int5.xyz -21.63 +Ir_10_1_int5.xyz -22.70 +Ir_10_2_int5.xyz -12.55 +Ir_10_3_int5.xyz -4.27 +Ir_10_4_int5.xyz -24.55 +Ir_10_5_int5.xyz -19.67 +Ir_10_6_int5.xyz -19.92 +Ir_10_8_int5.xyz -21.75 +Ir_10_9_int5.xyz -22.46 +Ir_10_10_int5.xyz -23.14 +Ir_10_11_int5.xyz -23.44 +Ir_10_12_int5.xyz -22.86 +Ir_10_13_int5.xyz -8.44 +Ir_10_14_int5.xyz -24.27 +Ir_10_15_int5.xyz -5.34 +Ir_10_16_int5.xyz -14.85 +Ir_10_17_int5.xyz -21.78 +Ir_10_18_int5.xyz -21.75 +Ir_10_19_int5.xyz -24.20 +Ir_10_20_int5.xyz -18.14 +Ir_10_21_int5.xyz -13.70 +Ir_10_22_int5.xyz -10.79 +Ir_11_0_int5.xyz -24.22 +Ir_11_1_int5.xyz -18.21 +Ir_11_2_int5.xyz -9.06 +Ir_11_3_int5.xyz -14.43 +Ir_11_4_int5.xyz -26.49 +Ir_11_5_int5.xyz -18.89 +Ir_11_6_int5.xyz -23.02 +Ir_11_7_int5.xyz 4.38 +Ir_11_8_int5.xyz -23.51 +Ir_11_9_int5.xyz -23.81 +Ir_11_10_int5.xyz -18.14 +Ir_11_11_int5.xyz -25.06 +Ir_11_12_int5.xyz -20.48 +Ir_11_13_int5.xyz -11.95 +Ir_11_14_int5.xyz -23.97 +Ir_11_15_int5.xyz -12.25 +Ir_11_16_int5.xyz -23.32 +Ir_11_17_int5.xyz -22.42 +Ir_11_18_int5.xyz -18.17 +Ir_11_19_int5.xyz -19.00 +Ir_11_20_int5.xyz -21.11 +Ir_11_21_int5.xyz -12.25 +Ir_11_22_int5.xyz -16.69 +Ir_12_0_int5.xyz -21.84 +Ir_12_1_int5.xyz -17.74 +Ir_12_2_int5.xyz -13.00 +Ir_12_3_int5.xyz -17.28 +Ir_12_4_int5.xyz -25.39 +Ir_12_5_int5.xyz -18.31 +Ir_12_6_int5.xyz -20.87 +Ir_12_7_int5.xyz 4.23 +Ir_12_8_int5.xyz -23.67 +Ir_12_9_int5.xyz -23.22 +Ir_12_10_int5.xyz -18.70 +Ir_12_11_int5.xyz -18.97 +Ir_12_12_int5.xyz -25.11 +Ir_12_13_int5.xyz -5.82 +Ir_12_14_int5.xyz -23.70 +Ir_12_15_int5.xyz -4.41 +Ir_12_16_int5.xyz -21.44 +Ir_12_17_int5.xyz -18.12 +Ir_12_18_int5.xyz -19.78 +Ir_12_19_int5.xyz -27.98 +Ir_12_20_int5.xyz -20.33 +Ir_12_21_int5.xyz -21.14 +Ir_12_22_int5.xyz -20.35 +Ir_13_0_int5.xyz -17.42 +Ir_13_1_int5.xyz -10.03 +Ir_13_2_int5.xyz -14.62 +Ir_13_4_int5.xyz -22.99 +Ir_13_5_int5.xyz -10.97 +Ir_13_6_int5.xyz -2.90 +Ir_13_8_int5.xyz -24.53 +Ir_13_9_int5.xyz -18.91 +Ir_13_10_int5.xyz -12.46 +Ir_13_11_int5.xyz -20.97 +Ir_13_12_int5.xyz -21.73 +Ir_13_13_int5.xyz -8.05 +Ir_13_14_int5.xyz -17.77 +Ir_13_16_int5.xyz -17.78 +Ir_13_17_int5.xyz -15.10 +Ir_13_18_int5.xyz -18.97 +Ir_13_19_int5.xyz -16.41 +Ir_13_20_int5.xyz -15.50 +Ir_13_21_int5.xyz -14.12 +Ir_13_22_int5.xyz -6.73 +Ir_14_0_int5.xyz -23.65 +Ir_14_1_int5.xyz -14.15 +Ir_14_2_int5.xyz -17.49 +Ir_14_3_int5.xyz -9.06 +Ir_14_4_int5.xyz -19.98 +Ir_14_5_int5.xyz -17.45 +Ir_14_6_int5.xyz -18.93 +Ir_14_7_int5.xyz -5.67 +Ir_14_8_int5.xyz -23.85 +Ir_14_9_int5.xyz -20.25 +Ir_14_10_int5.xyz -24.61 +Ir_14_11_int5.xyz -24.72 +Ir_14_12_int5.xyz -23.77 +Ir_14_13_int5.xyz -10.83 +Ir_14_14_int5.xyz -19.36 +Ir_14_15_int5.xyz -9.05 +Ir_14_16_int5.xyz -18.20 +Ir_14_17_int5.xyz -23.42 +Ir_14_18_int5.xyz -20.83 +Ir_14_19_int5.xyz -20.58 +Ir_14_20_int5.xyz -19.20 +Ir_14_21_int5.xyz -16.77 +Ir_14_22_int5.xyz -14.66 +Ir_15_0_int5.xyz -24.41 +Ir_15_1_int5.xyz -16.17 +Ir_15_2_int5.xyz -13.09 +Ir_15_4_int5.xyz -30.16 +Ir_15_5_int5.xyz -13.97 +Ir_15_6_int5.xyz -15.18 +Ir_15_8_int5.xyz -21.25 +Ir_15_9_int5.xyz -14.31 +Ir_15_10_int5.xyz -15.65 +Ir_15_11_int5.xyz -15.44 +Ir_15_12_int5.xyz -8.24 +Ir_15_13_int5.xyz -9.91 +Ir_15_14_int5.xyz -7.60 +Ir_15_16_int5.xyz -4.72 +Ir_15_17_int5.xyz -10.18 +Ir_15_18_int5.xyz -27.63 +Ir_15_19_int5.xyz -16.33 +Ir_15_20_int5.xyz -20.15 +Ir_15_21_int5.xyz -7.27 +Ir_15_22_int5.xyz -10.64 +Ir_16_0_int5.xyz -17.09 +Ir_16_1_int5.xyz -14.09 +Ir_16_2_int5.xyz -11.18 +Ir_16_3_int5.xyz -9.01 +Ir_16_4_int5.xyz -18.81 +Ir_16_5_int5.xyz -25.93 +Ir_16_6_int5.xyz -9.30 +Ir_16_7_int5.xyz 1.80 +Ir_16_8_int5.xyz -23.50 +Ir_16_9_int5.xyz -16.11 +Ir_16_10_int5.xyz -20.46 +Ir_16_11_int5.xyz -20.00 +Ir_16_12_int5.xyz -21.65 +Ir_16_13_int5.xyz -14.99 +Ir_16_14_int5.xyz -23.34 +Ir_16_16_int5.xyz -23.32 +Ir_16_17_int5.xyz -26.06 +Ir_16_18_int5.xyz -15.06 +Ir_16_19_int5.xyz -23.69 +Ir_16_20_int5.xyz -19.34 +Ir_16_21_int5.xyz -10.19 +Ir_16_22_int5.xyz -16.82 +Ir_17_0_int5.xyz -24.33 +Ir_17_1_int5.xyz -18.93 +Ir_17_2_int5.xyz -15.37 +Ir_17_3_int5.xyz -10.69 +Ir_17_4_int5.xyz -20.27 +Ir_17_5_int5.xyz -16.62 +Ir_17_6_int5.xyz -18.13 +Ir_17_7_int5.xyz 0.58 +Ir_17_8_int5.xyz -25.48 +Ir_17_9_int5.xyz -21.86 +Ir_17_10_int5.xyz -23.73 +Ir_17_11_int5.xyz -22.22 +Ir_17_12_int5.xyz -22.44 +Ir_17_13_int5.xyz -11.00 +Ir_17_14_int5.xyz -23.34 +Ir_17_15_int5.xyz -14.31 +Ir_17_16_int5.xyz -21.96 +Ir_17_17_int5.xyz -26.08 +Ir_17_18_int5.xyz -26.71 +Ir_17_19_int5.xyz -25.48 +Ir_17_20_int5.xyz -17.07 +Ir_17_21_int5.xyz -12.00 +Ir_17_22_int5.xyz -3.00 +Ir_18_0_int5.xyz -17.90 +Ir_18_1_int5.xyz -13.76 +Ir_18_2_int5.xyz -11.86 +Ir_18_3_int5.xyz -3.40 +Ir_18_4_int5.xyz -17.48 +Ir_18_5_int5.xyz -15.73 +Ir_18_6_int5.xyz -17.75 +Ir_18_7_int5.xyz -1.93 +Ir_18_8_int5.xyz -24.40 +Ir_18_9_int5.xyz -17.10 +Ir_18_10_int5.xyz -25.27 +Ir_18_11_int5.xyz -23.80 +Ir_18_12_int5.xyz -24.62 +Ir_18_13_int5.xyz -2.77 +Ir_18_14_int5.xyz -18.46 +Ir_18_15_int5.xyz -19.62 +Ir_18_16_int5.xyz -23.56 +Ir_18_17_int5.xyz -25.75 +Ir_18_18_int5.xyz -24.34 +Ir_18_19_int5.xyz -17.39 +Ir_18_20_int5.xyz -17.87 +Ir_18_21_int5.xyz -12.00 +Ir_18_22_int5.xyz -9.21 +Ir_19_0_int5.xyz -28.07 +Ir_19_1_int5.xyz -14.42 +Ir_19_2_int5.xyz -13.60 +Ir_19_3_int5.xyz -10.86 +Ir_19_4_int5.xyz -19.92 +Ir_19_5_int5.xyz -13.94 +Ir_19_6_int5.xyz -20.84 +Ir_19_8_int5.xyz -24.20 +Ir_19_9_int5.xyz -21.53 +Ir_19_10_int5.xyz -15.90 +Ir_19_11_int5.xyz -21.12 +Ir_19_12_int5.xyz -20.89 +Ir_19_13_int5.xyz -19.70 +Ir_19_14_int5.xyz -22.32 +Ir_19_15_int5.xyz -18.35 +Ir_19_16_int5.xyz -23.68 +Ir_19_17_int5.xyz -28.33 +Ir_19_18_int5.xyz -21.32 +Ir_19_19_int5.xyz -21.52 +Ir_19_20_int5.xyz -25.88 +Ir_19_21_int5.xyz -20.71 +Ir_19_22_int5.xyz 2.42 +Ir_20_0_int5.xyz -19.14 +Ir_20_1_int5.xyz -19.09 +Ir_20_2_int5.xyz -14.90 +Ir_20_3_int5.xyz -3.16 +Ir_20_4_int5.xyz -23.79 +Ir_20_5_int5.xyz -19.70 +Ir_20_6_int5.xyz -10.42 +Ir_20_7_int5.xyz -1.66 +Ir_20_8_int5.xyz -24.90 +Ir_20_9_int5.xyz -20.66 +Ir_20_10_int5.xyz -24.37 +Ir_20_11_int5.xyz -15.05 +Ir_20_12_int5.xyz -18.48 +Ir_20_13_int5.xyz -16.62 +Ir_20_14_int5.xyz -24.59 +Ir_20_15_int5.xyz -2.15 +Ir_20_16_int5.xyz -20.37 +Ir_20_17_int5.xyz -21.63 +Ir_20_18_int5.xyz -23.01 +Ir_20_19_int5.xyz -23.34 +Ir_20_20_int5.xyz -20.00 +Ir_20_21_int5.xyz -12.83 +Ir_21_0_int5.xyz -16.26 +Ir_21_1_int5.xyz -12.32 +Ir_21_2_int5.xyz -16.37 +Ir_21_3_int5.xyz -8.54 +Ir_21_4_int5.xyz -13.88 +Ir_21_5_int5.xyz -17.23 +Ir_21_6_int5.xyz -19.50 +Ir_21_8_int5.xyz -21.92 +Ir_21_9_int5.xyz -21.38 +Ir_21_10_int5.xyz -23.46 +Ir_21_11_int5.xyz -16.90 +Ir_21_12_int5.xyz -19.41 +Ir_21_13_int5.xyz -7.73 +Ir_21_14_int5.xyz -23.12 +Ir_21_15_int5.xyz -9.09 +Ir_21_16_int5.xyz -24.66 +Ir_21_17_int5.xyz -20.80 +Ir_21_18_int5.xyz -17.66 +Ir_21_19_int5.xyz -10.88 +Ir_21_20_int5.xyz -16.33 +Ir_21_21_int5.xyz -10.61 +Ir_21_22_int5.xyz -6.34 +Ir_22_0_int5.xyz -21.43 +Ir_22_1_int5.xyz -5.15 +Ir_22_2_int5.xyz -2.45 +Ir_22_3_int5.xyz -7.15 +Ir_22_4_int5.xyz -18.96 +Ir_22_5_int5.xyz -18.30 +Ir_22_6_int5.xyz -17.43 +Ir_22_8_int5.xyz -17.66 +Ir_22_9_int5.xyz -20.28 +Ir_22_10_int5.xyz -16.99 +Ir_22_11_int5.xyz -16.23 +Ir_22_12_int5.xyz -18.41 +Ir_22_13_int5.xyz -4.00 +Ir_22_14_int5.xyz -16.17 +Ir_22_16_int5.xyz -24.58 +Ir_22_17_int5.xyz -18.82 +Ir_22_18_int5.xyz -9.53 +Ir_22_19_int5.xyz -24.36 +Ir_22_20_int5.xyz -14.76 +Ir_22_21_int5.xyz -16.90 +Ir_22_22_int5.xyz -8.61 +Sabatier -15.36 diff --git a/example_data/mydata.txt b/example_data/mydata.txt new file mode 100644 index 0000000..510229c --- /dev/null +++ b/example_data/mydata.txt @@ -0,0 +1,1510 @@ +Co_0_0_int5.xyz -10.81 4.56 -23.79 4.58 -1.76 -3.53 +Co_0_1_int5.xyz -9.65 4.85 -23.24 -0.64 5.93 -8.00 +Co_0_2_int5.xyz -9.54 3.89 -20.37 -1.27 2.08 -5.52 +Co_0_3_int5.xyz -1.94 -3.71 -11.48 -3.91 1.51 -11.21 +Co_0_4_int5.xyz -13.46 7.18 -25.69 4.71 0.58 -4.05 +Co_0_5_int5.xyz -7.81 4.98 -19.22 -2.19 -0.69 -5.80 +Co_0_6_int5.xyz -10.58 3.67 -26.81 4.20 0.12 -1.34 +Co_0_7_int5.xyz 2.29 -3.47 -15.38 -0.28 -1.09 -12.81 +Co_0_8_int5.xyz -9.52 3.27 -20.86 2.18 0.80 -6.61 +Co_0_9_int5.xyz -9.99 2.21 -21.09 -0.28 4.21 -5.80 +Co_0_10_int5.xyz -10.95 4.20 -22.18 1.93 3.57 -7.30 +Co_0_11_int5.xyz -11.45 6.54 -28.01 2.27 4.92 -5.01 +Co_0_12_int5.xyz -9.29 2.81 -19.54 -0.45 4.26 -8.54 +Co_0_13_int5.xyz -4.34 -0.99 -16.36 -0.76 5.95 -14.24 +Co_0_14_int5.xyz -11.38 5.84 -25.61 5.33 1.08 -6.01 +Co_0_15_int5.xyz 0.19 -7.71 -13.01 -4.73 3.53 -9.00 +Co_0_16_int5.xyz -9.05 7.94 -21.53 -6.76 5.86 -7.21 +Co_0_17_int5.xyz -11.74 9.97 -25.76 -0.93 7.35 -9.63 +Co_0_18_int5.xyz -8.34 1.64 -17.58 -1.19 2.51 -7.78 +Co_0_19_int5.xyz -9.00 5.12 -23.06 -2.32 6.20 -7.68 +Co_0_20_int5.xyz -10.52 8.29 -17.95 1.56 -2.09 -10.03 +Co_0_21_int5.xyz -5.40 -1.80 -19.46 0.03 5.15 -9.25 +Co_0_22_int5.xyz 1.44 -3.46 -16.94 -4.58 1.78 -8.98 +Co_1_0_int5.xyz -9.76 5.00 -24.88 1.32 1.56 -3.97 +Co_1_1_int5.xyz -3.05 -1.22 -21.80 0.46 0.73 -5.87 +Co_1_2_int5.xyz -6.31 3.67 -19.28 2.07 -3.43 -7.46 +Co_1_3_int5.xyz 0.27 -2.19 -18.79 0.67 2.38 -13.07 +Co_1_4_int5.xyz -11.09 2.61 -22.47 2.09 1.22 -3.09 +Co_1_5_int5.xyz -8.88 8.97 -20.41 -4.26 -1.19 -4.98 +Co_1_6_int5.xyz -2.43 -1.57 -17.66 5.43 -9.73 -4.77 +Co_1_7_int5.xyz 13.27 -3.39 -12.74 -4.03 -8.32 -15.53 +Co_1_8_int5.xyz -8.33 0.97 -18.13 -0.20 2.12 -7.18 +Co_1_9_int5.xyz -9.67 2.97 -16.65 1.25 0.52 -9.15 +Co_1_10_int5.xyz -9.25 1.26 -20.29 3.97 1.21 -7.64 +Co_1_11_int5.xyz -7.29 3.38 -22.54 5.20 -2.34 -7.16 +Co_1_12_int5.xyz -8.63 -0.03 -19.26 3.27 -0.29 -5.81 +Co_1_13_int5.xyz 6.19 -8.12 -12.56 -4.12 19.01 -31.14 +Co_1_14_int5.xyz -7.48 1.13 -19.61 0.81 2.89 -8.49 +Co_1_16_int5.xyz -11.87 6.45 -18.77 -6.05 3.41 -3.91 +Co_1_17_int5.xyz -9.01 1.98 -18.21 5.66 1.05 -12.22 +Co_1_18_int5.xyz -5.67 6.32 -20.83 2.40 -2.55 -10.42 +Co_1_19_int5.xyz -9.13 8.25 -23.04 0.38 0.81 -8.01 +Co_1_20_int5.xyz -9.20 0.43 -14.74 -1.20 3.83 -9.87 +Co_1_21_int5.xyz -6.20 3.04 -20.24 -5.06 9.61 -11.90 +Co_1_22_int5.xyz 0.15 -4.07 -18.17 4.18 -0.18 -12.64 +Co_2_0_int5.xyz -8.83 3.37 -21.01 2.41 -2.27 -4.41 +Co_2_1_int5.xyz -1.45 -2.74 -18.64 -5.81 5.96 -8.05 +Co_2_2_int5.xyz -4.21 4.78 -20.29 0.94 1.26 -13.22 +Co_2_3_int5.xyz -5.10 1.24 -17.84 1.18 -0.67 -9.54 +Co_2_4_int5.xyz -12.72 3.56 -12.91 -4.07 7.79 -12.39 +Co_2_5_int5.xyz -5.58 -2.09 -9.05 -6.12 1.53 -9.43 +Co_2_6_int5.xyz -4.46 1.91 -21.39 0.88 -1.87 -5.82 +Co_2_7_int5.xyz 5.41 -3.05 -16.11 8.59 -6.66 -18.92 +Co_2_8_int5.xyz -3.88 -2.25 -15.00 -0.03 -2.30 -7.29 +Co_2_9_int5.xyz -4.17 -1.61 -19.56 -0.61 1.84 -6.62 +Co_2_10_int5.xyz -8.15 3.62 -22.65 1.77 8.24 -13.57 +Co_2_11_int5.xyz -5.86 2.53 -24.09 2.00 9.08 -14.39 +Co_2_12_int5.xyz -7.47 -0.39 -17.11 -1.98 5.24 -9.04 +Co_2_13_int5.xyz 1.90 -2.02 -19.80 3.11 4.66 -18.59 +Co_2_14_int5.xyz -9.67 7.32 -22.36 -3.23 16.74 -19.54 +Co_2_16_int5.xyz -5.91 4.45 -22.01 3.42 7.89 -18.59 +Co_2_17_int5.xyz -14.91 9.85 -16.77 -1.15 -3.93 -3.84 +Co_2_18_int5.xyz -11.91 8.61 -15.25 -7.01 3.25 -8.43 +Co_2_19_int5.xyz -6.79 5.97 -15.65 -2.77 7.75 -19.25 +Co_2_20_int5.xyz -4.25 2.30 -12.53 -4.66 -0.04 -11.56 +Co_2_21_int5.xyz -3.83 1.17 -5.57 -11.68 3.11 -13.94 +Co_2_22_int5.xyz -4.21 3.14 -13.30 -0.13 -4.32 -11.92 +Co_3_0_int5.xyz -9.25 4.40 -20.52 0.13 -1.95 -3.55 +Co_3_1_int5.xyz -3.11 -2.16 -18.22 -2.92 4.07 -8.40 +Co_3_2_int5.xyz -4.57 3.15 -20.36 2.37 -2.23 -9.10 +Co_3_3_int5.xyz -0.15 0.89 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-0.35 -11.91 4.83 +Ir_5_1_int5.xyz -6.00 -1.93 -7.98 -9.29 -9.64 4.10 +Ir_5_2_int5.xyz -1.81 -3.43 -9.22 -6.21 -10.81 0.74 +Ir_5_3_int5.xyz -0.57 -3.71 -4.99 -13.05 -10.26 1.83 +Ir_5_4_int5.xyz -8.99 3.34 -17.01 0.34 -5.82 -2.61 +Ir_5_5_int5.xyz -3.47 -2.50 -12.89 2.92 -10.88 -3.93 +Ir_5_6_int5.xyz -15.43 1.39 -7.31 -8.27 -4.43 3.31 +Ir_5_7_int5.xyz 7.06 -0.87 -4.22 -16.87 -8.99 -6.84 +Ir_5_8_int5.xyz -9.07 3.14 -15.53 0.02 -12.37 3.07 +Ir_5_9_int5.xyz -10.97 4.23 -13.40 1.75 -13.73 1.37 +Ir_5_10_int5.xyz -13.43 4.15 -16.62 3.03 -13.07 5.20 +Ir_5_11_int5.xyz -10.49 3.90 -17.10 -0.06 -8.45 1.45 +Ir_5_12_int5.xyz -8.81 5.53 -19.08 0.73 -7.34 -1.78 +Ir_5_13_int5.xyz 2.72 -11.45 -22.84 9.79 -6.52 -2.44 +Ir_5_14_int5.xyz -6.89 3.20 -14.52 -2.28 -10.58 0.33 +Ir_5_16_int5.xyz -8.15 5.00 -20.68 5.71 -9.59 -3.04 +Ir_5_17_int5.xyz -12.54 1.48 -10.59 1.18 -11.54 1.27 +Ir_5_18_int5.xyz -13.33 2.15 -10.94 2.80 -10.98 -0.44 +Ir_5_19_int5.xyz -9.66 4.19 -18.28 2.72 -5.73 -3.97 +Ir_5_20_int5.xyz -10.78 4.45 -11.91 -3.08 -6.79 -2.62 +Ir_5_21_int5.xyz -7.41 2.35 -15.38 -3.85 -8.30 1.85 +Ir_5_22_int5.xyz 0.34 -7.01 -1.85 -11.16 -8.60 -2.45 +Ir_6_0_int5.xyz -9.36 1.33 -13.05 -1.73 -10.52 2.60 +Ir_6_1_int5.xyz -2.09 -2.09 -12.83 1.48 -17.64 2.42 +Ir_6_2_int5.xyz -0.17 -7.15 -5.78 -8.59 -11.87 2.82 +Ir_6_3_int5.xyz 5.23 -2.54 -17.91 0.84 -10.80 -5.56 +Ir_6_4_int5.xyz -9.04 1.11 -10.86 -1.08 -8.18 -2.69 +Ir_6_5_int5.xyz -9.33 4.96 -17.69 1.48 -6.95 -3.19 +Ir_6_6_int5.xyz -8.30 3.63 -12.98 1.57 -10.97 -3.68 +Ir_6_7_int5.xyz 4.66 2.30 -4.85 -16.14 -7.58 -9.13 +Ir_6_8_int5.xyz -1.62 -6.20 -13.79 1.75 -9.78 -1.09 +Ir_6_9_int5.xyz -5.45 -1.63 -11.31 -3.00 -5.49 -3.86 +Ir_6_10_int5.xyz -7.48 -2.63 -10.55 -0.85 -12.50 3.29 +Ir_6_11_int5.xyz -4.67 2.46 -15.61 -5.48 -1.85 -5.59 +Ir_6_12_int5.xyz -9.37 -1.76 -17.56 8.22 -15.38 5.12 +Ir_6_13_int5.xyz 1.07 -5.57 -13.75 1.47 -14.33 0.38 +Ir_6_14_int5.xyz -8.88 5.93 -20.69 5.13 -13.98 1.76 +Ir_6_15_int5.xyz 10.54 -18.67 -9.87 -0.88 -2.33 -9.54 +Ir_6_16_int5.xyz -7.53 -2.34 -16.46 2.11 -5.90 -0.61 +Ir_6_17_int5.xyz -9.19 2.27 -16.47 -1.39 -0.72 -5.24 +Ir_6_18_int5.xyz -14.08 7.14 -21.20 0.87 -7.18 3.71 +Ir_6_19_int5.xyz -11.21 7.44 -19.94 5.47 -14.86 2.36 +Ir_6_20_int5.xyz -8.63 5.03 -21.75 7.91 -13.53 0.24 +Ir_6_21_int5.xyz -0.92 -4.75 -9.08 -3.44 -17.80 5.25 +Ir_6_22_int5.xyz -5.91 1.37 -6.81 -12.86 -5.78 -0.76 +Ir_7_0_int5.xyz -3.52 -2.85 -14.97 2.40 -11.07 -0.73 +Ir_7_1_int5.xyz 0.96 -2.02 -10.45 -7.97 -6.55 -4.71 +Ir_7_2_int5.xyz -4.66 -7.26 -9.44 -2.75 -4.33 -2.30 +Ir_7_3_int5.xyz 19.31 -9.85 -3.75 -18.34 1.10 -19.22 +Ir_7_4_int5.xyz -9.97 1.40 -6.21 -6.98 -13.23 4.26 +Ir_7_5_int5.xyz -1.73 3.79 -12.21 -12.25 -6.15 -2.19 +Ir_7_6_int5.xyz -5.48 0.97 -7.62 -2.00 -16.13 -0.49 +Ir_7_8_int5.xyz 9.88 -10.57 -2.84 -8.83 -9.40 -8.99 +Ir_7_9_int5.xyz 8.37 -7.81 -9.16 -7.67 -5.94 -8.53 +Ir_7_10_int5.xyz -3.40 4.48 -11.51 -6.35 -10.02 -3.94 +Ir_7_11_int5.xyz 3.31 -6.69 -9.20 -4.52 -7.68 -5.97 +Ir_7_12_int5.xyz 0.59 5.29 -15.94 -2.95 -13.45 -4.28 +Ir_7_14_int5.xyz 1.92 -9.20 -3.90 -10.88 -9.55 0.87 +Ir_7_16_int5.xyz 2.91 -2.71 -14.94 -6.08 -1.85 -8.08 +Ir_7_17_int5.xyz 1.40 -3.47 -7.32 -11.01 -1.63 -8.71 +Ir_7_18_int5.xyz -0.46 -0.98 -12.46 -5.79 -1.44 -9.60 +Ir_7_21_int5.xyz 7.12 3.51 -17.55 -7.62 -4.70 -11.50 +Ir_7_22_int5.xyz 5.28 -3.56 -12.58 -5.95 -9.38 -4.56 +Ir_8_0_int5.xyz -9.58 1.39 -14.53 1.36 -11.36 1.98 +Ir_8_1_int5.xyz -5.65 -3.62 -15.14 2.48 -8.82 0.01 +Ir_8_2_int5.xyz 1.05 -3.81 -7.89 -10.72 -8.02 -1.35 +Ir_8_3_int5.xyz -7.87 -1.19 -17.04 3.00 -3.38 -4.27 +Ir_8_4_int5.xyz -9.28 -0.86 -13.52 6.61 -12.54 -1.15 +Ir_8_5_int5.xyz -4.54 -0.72 -11.23 -3.49 -6.62 -4.13 +Ir_8_6_int5.xyz -9.01 5.10 -18.96 4.91 -11.37 -1.42 +Ir_8_7_int5.xyz 15.03 -5.89 -1.78 -28.49 18.14 -27.75 +Ir_8_8_int5.xyz -7.77 0.99 -16.47 3.99 -10.72 -0.77 +Ir_8_9_int5.xyz -7.86 1.31 -9.22 -7.01 -7.87 -0.09 +Ir_8_10_int5.xyz -7.67 3.54 -18.24 3.06 -8.59 -2.85 +Ir_8_11_int5.xyz -9.90 4.09 -16.03 0.46 -7.29 -2.07 +Ir_8_12_int5.xyz -7.72 2.95 -18.95 2.75 -9.79 0.01 +Ir_8_13_int5.xyz -0.52 -0.12 -10.48 -3.63 -2.57 -13.40 +Ir_8_14_int5.xyz -9.41 5.47 -20.31 3.75 -10.28 0.05 +Ir_8_15_int5.xyz 2.94 -1.22 -11.94 -5.85 -2.38 -12.29 +Ir_8_16_int5.xyz -12.00 1.26 -10.10 -5.34 -7.38 2.82 +Ir_8_17_int5.xyz -11.42 6.97 -21.44 8.49 -9.18 -4.16 +Ir_8_18_int5.xyz -10.57 0.35 -14.14 1.95 -4.86 -3.46 +Ir_8_19_int5.xyz -10.94 0.91 -12.42 0.14 -5.46 -2.97 +Ir_8_20_int5.xyz -6.56 -1.79 -16.44 3.03 -6.51 -2.47 +Ir_8_21_int5.xyz -3.98 -4.35 -10.64 -7.20 -0.50 -4.06 +Ir_8_22_int5.xyz -4.79 -3.93 -10.91 -5.94 -3.98 -1.21 +Ir_9_0_int5.xyz -10.30 0.13 -11.73 -2.24 -8.84 2.24 +Ir_9_1_int5.xyz -3.81 -3.03 -13.05 0.25 -11.14 0.04 +Ir_9_2_int5.xyz -0.71 -1.21 -10.81 -5.01 -9.37 -3.63 +Ir_9_3_int5.xyz -0.35 -1.62 -8.46 -7.03 -10.61 -2.67 +Ir_9_4_int5.xyz -9.84 2.95 -15.54 -0.72 -8.42 0.82 +Ir_9_5_int5.xyz -7.86 3.15 -14.81 1.71 -11.87 -1.07 +Ir_9_6_int5.xyz 3.51 -5.21 -21.32 2.79 -8.24 -2.26 +Ir_9_8_int5.xyz -9.72 4.54 -18.80 2.05 -8.12 -0.69 +Ir_9_9_int5.xyz -8.98 4.35 -15.38 -2.67 -8.01 -0.06 +Ir_9_10_int5.xyz -11.92 4.84 -12.01 -3.16 -11.18 2.68 +Ir_9_11_int5.xyz -11.81 5.24 -18.98 4.40 -9.74 0.15 +Ir_9_12_int5.xyz -8.66 3.25 -17.35 2.17 -9.78 -0.37 +Ir_9_13_int5.xyz -5.31 0.77 -11.06 3.30 -11.54 -6.90 +Ir_9_14_int5.xyz -9.37 5.40 -20.23 3.57 -10.62 0.51 +Ir_9_15_int5.xyz -2.00 -5.15 -12.93 -1.74 -1.71 -7.21 +Ir_9_16_int5.xyz -7.67 -0.29 -12.95 3.27 -10.99 -2.13 +Ir_9_17_int5.xyz -13.48 5.57 -16.93 0.92 -3.35 -3.47 +Ir_9_18_int5.xyz -11.18 6.89 -14.48 -0.04 -11.93 0.00 +Ir_9_19_int5.xyz -11.22 2.82 -8.14 -9.23 -4.69 -0.28 +Ir_9_20_int5.xyz -7.82 5.27 -17.25 -1.19 -7.72 -2.03 +Ir_9_21_int5.xyz -7.24 0.97 -6.25 -5.56 -13.58 0.92 +Ir_9_22_int5.xyz -1.40 -9.40 1.66 -15.12 -3.84 -2.64 +Ir_10_0_int5.xyz -9.47 2.71 -14.86 0.41 -9.03 -0.49 +Ir_10_1_int5.xyz -5.35 -2.68 -14.67 -1.01 -8.44 1.42 +Ir_10_2_int5.xyz -4.39 0.99 -9.15 -9.76 -4.97 -3.45 +Ir_10_3_int5.xyz 3.71 -0.03 -7.94 -5.87 -4.03 -16.57 +Ir_10_4_int5.xyz -9.09 5.64 -21.09 2.57 -11.30 2.54 +Ir_10_5_int5.xyz -8.51 0.39 -11.55 2.80 -11.88 -1.99 +Ir_10_6_int5.xyz -7.14 -1.15 -11.63 3.11 -13.48 -0.45 +Ir_10_8_int5.xyz -7.73 2.66 -16.67 1.47 -10.28 -0.18 +Ir_10_9_int5.xyz -8.77 3.54 -17.22 1.75 -7.83 -2.20 +Ir_10_10_int5.xyz -8.53 1.18 -15.79 3.07 -11.29 0.62 +Ir_10_11_int5.xyz -9.94 4.12 -17.61 3.38 -11.39 0.71 +Ir_10_12_int5.xyz -8.22 1.86 -16.51 2.67 -9.80 -0.75 +Ir_10_13_int5.xyz -3.20 7.15 -12.40 -8.47 -0.99 -12.84 +Ir_10_14_int5.xyz -10.48 7.15 -20.94 4.09 -8.59 -1.96 +Ir_10_15_int5.xyz 6.37 -4.67 -7.05 -10.41 5.37 -20.36 +Ir_10_16_int5.xyz -9.58 3.41 -8.68 -4.07 -9.66 -2.17 +Ir_10_17_int5.xyz -12.60 2.99 -12.17 -4.01 -7.11 2.15 +Ir_10_18_int5.xyz -14.13 3.58 -11.20 0.20 -12.96 3.77 +Ir_10_19_int5.xyz -12.90 3.60 -14.90 -0.03 -6.50 0.00 +Ir_10_20_int5.xyz -5.87 1.17 -13.45 -0.75 -10.57 -1.27 +Ir_10_21_int5.xyz -6.45 6.16 -13.41 -2.79 -14.88 0.63 +Ir_10_22_int5.xyz 0.47 -7.54 -3.73 -11.48 -6.31 -2.16 +Ir_11_0_int5.xyz -10.45 3.89 -17.65 2.17 -9.91 1.22 +Ir_11_1_int5.xyz -5.17 -1.81 -11.22 -2.91 -10.55 0.94 +Ir_11_2_int5.xyz -3.68 3.13 -8.51 -11.07 -6.12 -4.49 +Ir_11_3_int5.xyz -3.51 -4.07 -6.85 -9.11 -5.24 -1.96 +Ir_11_4_int5.xyz -10.92 1.36 -16.93 4.92 -10.43 1.27 +Ir_11_5_int5.xyz -8.67 3.09 -13.31 -4.55 -7.22 -0.08 +Ir_11_6_int5.xyz -12.04 4.39 -15.37 -1.32 -8.23 1.83 +Ir_11_7_int5.xyz 7.28 -17.13 14.23 -29.25 2.13 -8.00 +Ir_11_8_int5.xyz -8.14 3.88 -19.25 6.17 -12.89 -0.50 +Ir_11_9_int5.xyz -11.00 6.40 -19.22 0.14 -5.37 -1.70 +Ir_11_10_int5.xyz -10.07 4.69 -12.75 -3.84 -6.31 -2.45 +Ir_11_11_int5.xyz -10.93 3.14 -17.27 2.16 -7.56 -0.28 +Ir_11_12_int5.xyz -7.97 5.88 -18.40 0.26 -9.14 -1.37 +Ir_11_13_int5.xyz -0.16 -0.90 -10.88 -1.08 -4.42 -13.29 +Ir_11_14_int5.xyz -10.52 3.64 -17.09 2.48 -6.02 -3.23 +Ir_11_15_int5.xyz 4.50 -5.05 -11.70 13.77 -22.38 -9.88 +Ir_11_16_int5.xyz -12.61 2.30 -13.01 -0.42 -7.79 0.79 +Ir_11_17_int5.xyz -12.69 3.03 -12.76 -2.52 -1.33 -4.47 +Ir_11_18_int5.xyz -10.65 10.00 -17.52 -5.41 -6.74 -0.43 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-6.40 -3.59 -10.98 1.47 -8.11 -3.13 +Ir_13_12_int5.xyz -4.83 -2.95 -13.95 -0.73 -4.44 -3.85 +Ir_13_13_int5.xyz 0.46 -8.60 0.09 -3.52 -7.42 -11.76 +Ir_13_14_int5.xyz -2.65 1.29 -16.42 -2.86 -5.70 -4.40 +Ir_13_16_int5.xyz -6.04 4.04 -15.78 -6.69 -2.95 -3.32 +Ir_13_17_int5.xyz -10.82 3.32 -7.60 -9.59 -1.04 -5.01 +Ir_13_18_int5.xyz -6.23 1.06 -13.80 0.26 -8.63 -3.40 +Ir_13_19_int5.xyz -8.02 5.33 -13.72 -1.72 -6.76 -5.85 +Ir_13_20_int5.xyz -2.84 -1.68 -10.98 -1.92 -7.41 -5.91 +Ir_13_21_int5.xyz -3.99 -2.57 -7.55 -9.92 -4.68 -2.02 +Ir_13_22_int5.xyz 3.96 -7.09 -3.60 -6.50 -8.29 -9.22 +Ir_14_0_int5.xyz -10.27 1.76 -15.14 0.49 -9.37 1.79 +Ir_14_1_int5.xyz -7.59 2.49 -9.05 -6.42 -10.00 -0.17 +Ir_14_2_int5.xyz -7.30 5.57 -15.76 -4.40 -2.29 -6.56 +Ir_14_3_int5.xyz -4.39 -0.50 -4.17 -9.32 -4.61 -7.75 +Ir_14_4_int5.xyz -7.78 3.79 -15.98 -2.45 -6.50 -1.80 +Ir_14_5_int5.xyz -5.73 2.71 -14.44 -1.62 -8.95 -2.71 +Ir_14_6_int5.xyz -7.55 0.44 -11.82 0.62 -11.61 -0.82 +Ir_14_7_int5.xyz 6.83 -0.50 -12.00 -13.30 -1.92 -9.84 +Ir_14_8_int5.xyz -8.13 2.86 -18.57 3.67 -7.69 -2.86 +Ir_14_9_int5.xyz -7.47 2.64 -15.42 -0.44 -9.83 -0.22 +Ir_14_10_int5.xyz -7.74 4.11 -20.97 3.11 -4.36 -4.89 +Ir_14_11_int5.xyz -10.48 4.39 -18.63 6.18 -9.47 -2.73 +Ir_14_12_int5.xyz -8.14 3.81 -19.44 1.41 -5.93 -2.45 +Ir_14_13_int5.xyz 5.81 -10.60 -6.04 -1.33 -12.37 -6.21 +Ir_14_14_int5.xyz -9.13 9.42 -19.64 -0.08 -10.33 -0.98 +Ir_14_15_int5.xyz 2.79 -8.97 -2.87 -11.01 -6.23 -4.46 +Ir_14_16_int5.xyz -9.21 1.71 -10.70 -3.58 -8.08 -0.87 +Ir_14_17_int5.xyz -13.06 8.76 -19.12 0.90 -5.41 -2.82 +Ir_14_18_int5.xyz -9.62 2.72 -13.93 -2.80 -7.09 -0.02 +Ir_14_19_int5.xyz -10.99 5.80 -15.39 -2.25 -7.60 -0.31 +Ir_14_20_int5.xyz -6.62 3.49 -16.07 1.36 -12.37 -0.53 +Ir_14_21_int5.xyz -6.07 5.37 -16.06 -3.67 -6.05 -4.25 +Ir_14_22_int5.xyz -4.52 -3.61 -6.53 -8.34 -4.65 -3.09 +Ir_15_0_int5.xyz -12.54 1.72 -13.58 -3.42 -2.41 -0.50 +Ir_15_1_int5.xyz -7.54 -0.95 -7.69 -11.58 -6.89 3.90 +Ir_15_2_int5.xyz -10.07 9.07 -12.09 -12.95 -8.96 4.26 +Ir_15_4_int5.xyz -15.14 -0.62 -14.40 2.62 -11.70 8.49 +Ir_15_5_int5.xyz -4.83 3.03 -12.17 -3.17 -1.41 -12.19 +Ir_15_6_int5.xyz -4.90 -2.54 -7.75 -6.47 1.01 -10.10 +Ir_15_8_int5.xyz -10.74 3.97 -14.48 3.95 -13.80 0.37 +Ir_15_9_int5.xyz -3.25 4.14 -15.20 -9.17 -4.28 -2.98 +Ir_15_10_int5.xyz -7.21 3.70 -12.15 -1.71 -11.38 -1.99 +Ir_15_11_int5.xyz -3.83 -2.23 -9.39 -5.59 -5.27 -4.43 +Ir_15_12_int5.xyz -6.58 3.12 -4.78 -9.29 -10.26 -2.95 +Ir_15_13_int5.xyz 5.82 -21.42 5.69 -13.44 -3.34 -4.05 +Ir_15_14_int5.xyz -4.75 7.03 -9.87 -15.03 -5.22 -2.89 +Ir_15_16_int5.xyz -7.86 9.73 -6.59 -16.60 -7.55 -1.88 +Ir_15_17_int5.xyz -4.72 -1.43 -4.04 -4.88 -10.58 -5.10 +Ir_15_18_int5.xyz -14.99 0.36 -13.00 2.42 -9.11 3.57 +Ir_15_19_int5.xyz -10.14 7.37 -13.55 8.63 -19.18 -3.86 +Ir_15_20_int5.xyz -1.44 -1.49 -17.22 0.26 -9.83 -1.01 +Ir_15_21_int5.xyz -3.19 -4.88 0.81 -10.71 1.01 -13.77 +Ir_15_22_int5.xyz 10.25 -11.80 -9.10 -4.95 -11.14 -4.00 +Ir_16_0_int5.xyz -8.52 0.65 -9.22 2.19 -16.91 1.06 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-9.81 2.68 -12.21 2.24 -13.32 -0.32 +Ir_16_21_int5.xyz 0.78 -8.37 -2.60 -4.69 -5.29 -10.58 +Ir_16_22_int5.xyz -1.11 -5.98 -9.73 3.58 -8.15 -9.35 +Ir_17_0_int5.xyz -8.89 0.97 -16.41 2.03 -9.01 0.57 +Ir_17_1_int5.xyz -7.30 0.31 -11.95 2.33 -15.19 1.04 +Ir_17_2_int5.xyz -2.02 -3.45 -9.89 -3.54 -6.97 -4.85 +Ir_17_3_int5.xyz -4.94 -1.41 -4.34 -11.00 -8.42 -0.63 +Ir_17_4_int5.xyz -6.65 0.16 -13.77 1.81 -9.74 -2.54 +Ir_17_5_int5.xyz -7.16 -1.00 -8.46 -3.47 -6.15 -4.50 +Ir_17_6_int5.xyz -3.52 -5.57 -9.03 -3.74 -4.29 -4.58 +Ir_17_7_int5.xyz 13.21 -8.57 -4.07 -1.64 -17.83 -11.85 +Ir_17_8_int5.xyz -8.75 1.97 -18.71 8.96 -15.43 1.22 +Ir_17_9_int5.xyz -13.18 -0.04 -8.64 -1.05 -11.90 4.07 +Ir_17_10_int5.xyz -8.04 2.38 -18.08 3.74 -8.69 -2.06 +Ir_17_11_int5.xyz -10.07 7.85 -20.00 4.18 -9.76 -2.94 +Ir_17_12_int5.xyz -10.06 7.73 -20.11 1.64 -10.19 0.25 +Ir_17_13_int5.xyz 0.17 -5.07 -6.10 -6.47 -2.25 -11.02 +Ir_17_14_int5.xyz -12.87 6.25 -16.72 4.91 -10.58 -1.73 +Ir_17_15_int5.xyz -1.54 -4.40 -8.37 -10.13 1.67 -7.97 +Ir_17_16_int5.xyz -11.36 4.77 -15.37 1.17 -6.10 -3.86 +Ir_17_17_int5.xyz -14.16 6.15 -18.07 5.12 -5.97 -3.82 +Ir_17_18_int5.xyz -13.01 6.58 -20.29 3.22 -4.90 -2.35 +Ir_17_19_int5.xyz -13.72 6.45 -18.21 3.47 -7.42 -1.31 +Ir_17_20_int5.xyz -9.20 5.59 -13.45 1.24 -9.76 -5.15 +Ir_17_21_int5.xyz 1.86 -2.49 -11.37 -11.20 -3.86 -3.68 +Ir_17_22_int5.xyz -2.44 -3.46 2.91 -10.72 -14.01 -3.02 +Ir_18_0_int5.xyz -7.40 1.95 -12.44 -5.81 -7.66 0.62 +Ir_18_1_int5.xyz -5.29 -1.83 -6.63 0.91 -17.81 -0.08 +Ir_18_2_int5.xyz -3.90 -1.48 -6.49 -8.94 -7.75 -2.19 +Ir_18_3_int5.xyz 2.18 -2.30 -3.27 -10.46 -11.10 -5.79 +Ir_18_4_int5.xyz -8.02 3.42 -12.88 2.98 -11.85 -4.38 +Ir_18_5_int5.xyz -6.46 -0.77 -8.50 -3.51 -9.96 -1.54 +Ir_18_6_int5.xyz -7.07 1.25 -11.94 -1.85 -6.86 -4.28 +Ir_18_7_int5.xyz 13.72 -0.01 -15.64 -6.09 -7.16 -15.56 +Ir_18_8_int5.xyz -8.47 -0.37 -15.55 5.59 -13.54 1.61 +Ir_18_9_int5.xyz -9.21 4.74 -12.63 0.52 -16.98 2.82 +Ir_18_10_int5.xyz -11.68 8.00 -21.58 3.79 -10.99 1.74 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1.93 -8.40 -8.44 -3.37 0.08 -12.55 +Ir_20_3_int5.xyz -1.84 -2.45 1.14 -13.05 -9.78 -4.76 +Ir_20_4_int5.xyz -6.99 2.93 -19.73 2.42 -8.85 -0.52 +Ir_20_5_int5.xyz -5.76 -1.32 -12.61 0.54 -3.48 -8.10 +Ir_20_6_int5.xyz -5.64 0.80 -5.58 -5.33 -11.05 -3.94 +Ir_20_7_int5.xyz 4.01 -7.00 1.34 -9.71 -9.10 -10.27 +Ir_20_8_int5.xyz -8.88 3.12 -19.14 1.81 -7.48 -0.18 +Ir_20_9_int5.xyz -7.98 2.40 -15.07 -0.77 -8.86 -0.45 +Ir_20_10_int5.xyz -10.02 5.78 -20.13 5.32 -16.86 5.17 +Ir_20_11_int5.xyz -9.91 4.55 -9.70 -5.18 -11.07 0.56 +Ir_20_12_int5.xyz -11.59 5.60 -12.49 -3.50 -8.39 -0.37 +Ir_20_13_int5.xyz -9.63 2.41 -9.40 -3.36 -4.91 -5.85 +Ir_20_14_int5.xyz -9.59 1.29 -16.29 13.00 -24.82 5.66 +Ir_20_15_int5.xyz 0.44 2.76 -5.35 -9.67 -14.46 -4.45 +Ir_20_16_int5.xyz -10.48 3.48 -13.37 -0.86 -7.72 -1.80 +Ir_20_17_int5.xyz -10.52 0.58 -11.70 0.45 -5.22 -4.33 +Ir_20_18_int5.xyz -9.52 0.48 -13.96 1.35 -2.51 -6.57 +Ir_20_19_int5.xyz -12.58 3.28 -14.04 3.91 -10.13 -1.19 +Ir_20_20_int5.xyz -6.19 -1.45 -12.36 1.98 -8.55 -4.17 +Ir_20_21_int5.xyz -3.97 -1.82 -7.04 -9.18 -6.33 -2.40 +Ir_21_0_int5.xyz -8.00 1.46 -9.73 -7.27 -9.76 2.56 +Ir_21_1_int5.xyz -5.90 0.42 -6.84 -8.05 -10.63 0.26 +Ir_21_2_int5.xyz 1.85 -9.17 -9.05 -2.91 -9.01 -2.46 +Ir_21_3_int5.xyz 3.72 -7.23 -5.04 -11.79 -6.20 -4.21 +Ir_21_4_int5.xyz -5.89 -2.43 -5.56 -4.99 -10.08 -1.78 +Ir_21_5_int5.xyz -7.42 0.93 -10.74 -2.49 -10.96 -0.06 +Ir_21_6_int5.xyz -5.61 5.26 -19.15 7.93 -22.06 2.89 +Ir_21_8_int5.xyz -8.23 3.10 -16.79 0.41 -11.01 1.78 +Ir_21_9_int5.xyz -9.65 0.17 -11.90 -4.08 -6.93 1.64 +Ir_21_10_int5.xyz -3.96 0.15 -19.65 -1.96 -5.14 -0.18 +Ir_21_11_int5.xyz -8.72 3.21 -11.40 -4.82 -6.49 -2.52 +Ir_21_12_int5.xyz -6.22 -1.71 -11.48 -4.44 -6.52 -0.37 +Ir_21_13_int5.xyz -0.50 -2.45 -4.77 -7.91 -1.96 -13.13 +Ir_21_14_int5.xyz -7.99 -1.57 -13.56 -0.73 -11.29 4.39 +Ir_21_15_int5.xyz 7.71 -5.10 -11.71 -19.42 14.12 -16.35 +Ir_21_16_int5.xyz -12.03 5.72 -18.35 2.01 -7.70 -0.39 +Ir_21_17_int5.xyz -10.34 3.26 -13.72 -3.55 -4.11 -2.28 +Ir_21_18_int5.xyz -7.66 3.47 -13.47 -5.17 0.35 -8.25 +Ir_21_19_int5.xyz -9.40 12.07 -13.55 -6.22 -12.39 -1.25 +Ir_21_20_int5.xyz -7.16 1.62 -10.79 -2.68 -8.07 -3.66 +Ir_21_21_int5.xyz 3.88 -9.26 -5.24 -8.53 -11.78 0.17 +Ir_21_22_int5.xyz 2.69 -3.12 -5.91 -11.91 -6.09 -6.41 +Ir_22_0_int5.xyz -4.05 -3.59 -13.79 -1.04 -9.83 1.57 +Ir_22_1_int5.xyz -1.72 -1.32 -2.12 -16.48 -7.60 -1.51 +Ir_22_2_int5.xyz 7.13 -7.96 -1.62 -17.09 -5.52 -5.68 +Ir_22_3_int5.xyz 2.47 -3.41 -6.21 -9.27 -8.95 -5.37 +Ir_22_4_int5.xyz -4.40 -1.77 -12.79 -1.24 -12.03 1.49 +Ir_22_5_int5.xyz -3.89 -0.07 -14.33 0.21 -14.03 1.38 +Ir_22_6_int5.xyz -7.35 2.10 -12.18 -1.06 -12.33 0.08 +Ir_22_8_int5.xyz -8.34 -1.94 -7.38 -5.14 -9.72 1.77 +Ir_22_9_int5.xyz -8.54 0.64 -12.37 -3.87 -4.13 -2.47 +Ir_22_10_int5.xyz -4.26 -1.55 -11.17 0.31 -9.90 -4.16 +Ir_22_11_int5.xyz -3.38 -2.63 -10.22 -5.77 -4.88 -3.86 +Ir_22_12_int5.xyz -4.97 2.69 -16.13 -8.14 -2.14 -2.04 +Ir_22_13_int5.xyz -3.13 -3.63 2.76 -13.78 1.63 -14.60 +Ir_22_14_int5.xyz -7.12 0.88 -9.92 -11.68 -1.62 -1.28 +Ir_22_16_int5.xyz -8.81 -2.01 -13.76 -2.85 -1.38 -1.93 +Ir_22_17_int5.xyz -9.65 4.55 -13.72 0.26 -10.56 -1.61 +Ir_22_18_int5.xyz -4.93 -0.20 -4.39 -11.21 -7.78 -2.22 +Ir_22_19_int5.xyz -12.45 9.21 -21.12 3.53 -8.83 -1.08 +Ir_22_20_int5.xyz -5.94 4.94 -13.76 -5.57 -5.98 -4.43 +Ir_22_21_int5.xyz 3.07 -11.09 -8.87 -6.71 -4.76 -2.37 +Ir_22_22_int5.xyz 0.71 -7.83 -1.49 -8.61 -7.59 -5.93