element(s): ['Al', 'Ca'] AFLOW prototype label: A14B13_mC54_12_gh3ij_a2i2j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4691', '0.63570602', '1.0006917', '143.4808', '0.64585556', '0.27483259', '0.65644064', '0.65782243', '0.89632786', '0.15523759', '0.59127705', '0.93123763', '0.38809783', '0.58481476', '0.19886644', '0.70235946', '0.42446186', '0.63504733', '0.58274378', '0.71969145', '0.79721311', '0.86602651', '0.86562754', '0.21820526', '0.72726736'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] representative atom coordinates = [[0. 0.64585556 0. ] [0. 0.27483259 0.5 ] [0.65644064 0. 0.65782243] [0.89632786 0. 0.15523759] [0.59127705 0. 0.93123763] [0.92446186 0.13504733 0.58274378] [0. 0. 0. ] [0.38809783 0. 0.58481476] [0.19886644 0. 0.70235946] [0.21969145 0.29721311 0.86602651] [0.36562754 0.71820526 0.72726736]] spacegroup = 12 cell = [[15.4691, 0, 0], [0, 9.8338, 0], [-12.440457189828, 0, 9.2119071287147]] ========================================= Step Time Energy fmax BFGS: 0 13:21:50 -217.709298 6.1348 BFGS: 1 13:21:50 -221.683938 6.1391 BFGS: 2 13:21:50 -225.907446 6.0898 BFGS: 3 13:21:50 -230.281406 5.9644 BFGS: 4 13:21:50 -234.486226 5.7403 BFGS: 5 13:21:50 -238.060831 5.4377 BFGS: 6 13:21:50 -240.854420 5.2450 BFGS: 7 13:21:50 -243.049065 5.1012 BFGS: 8 13:21:50 -244.829259 4.9759 BFGS: 9 13:21:51 -246.410186 4.8607 BFGS: 10 13:21:51 -247.906142 4.7516 BFGS: 11 13:21:51 -249.357181 4.6454 BFGS: 12 13:21:51 -250.760947 4.5408 BFGS: 13 13:21:51 -252.104382 4.4330 BFGS: 14 13:21:52 -253.370906 4.3234 BFGS: 15 13:21:52 -254.546835 4.2483 BFGS: 16 13:21:52 -255.628923 4.1973 BFGS: 17 13:21:52 -256.624383 4.1472 BFGS: 18 13:21:53 -257.546014 4.0964 BFGS: 19 13:21:53 -258.407398 4.0429 BFGS: 20 13:21:53 -259.219565 3.9865 BFGS: 21 13:21:53 -259.991507 3.9271 BFGS: 22 13:21:54 -260.729715 3.8653 BFGS: 23 13:21:54 -261.439370 3.8020 BFGS: 24 13:21:54 -262.124697 3.7384 BFGS: 25 13:21:54 -262.789159 3.6745 BFGS: 26 13:21:55 -263.435473 3.6117 BFGS: 27 13:21:55 -264.066071 3.5494 BFGS: 28 13:21:55 -264.683025 3.4907 BFGS: 29 13:21:55 -265.288024 3.4343 BFGS: 30 13:21:55 -265.882280 3.3776 BFGS: 31 13:21:56 -266.467412 3.3228 BFGS: 32 13:21:56 -267.044552 3.2699 BFGS: 33 13:21:56 -267.614745 3.2194 BFGS: 34 13:21:56 -268.178809 3.1709 BFGS: 35 13:21:57 -268.737513 3.1247 BFGS: 36 13:21:57 -269.291509 3.0936 BFGS: 37 13:21:57 -269.841348 3.0646 BFGS: 38 13:21:57 -270.386890 3.0361 BFGS: 39 13:21:57 -270.928474 3.0081 BFGS: 40 13:21:57 -271.466749 2.9809 BFGS: 41 13:21:57 -272.001686 2.9541 BFGS: 42 13:21:57 -272.532769 2.9274 BFGS: 43 13:21:58 -273.060366 2.9011 BFGS: 44 13:21:58 -273.584867 2.8752 BFGS: 45 13:21:58 -274.106543 2.8557 BFGS: 46 13:21:58 -274.625629 2.8430 BFGS: 47 13:21:58 -275.142471 2.8308 BFGS: 48 13:21:58 -275.657485 2.8194 BFGS: 49 13:21:58 -276.170894 2.8082 BFGS: 50 13:21:58 -276.682723 2.7977 BFGS: 51 13:21:58 -277.193123 2.7871 BFGS: 52 13:21:58 -277.702268 2.7769 BFGS: 53 13:21:58 -278.210453 2.7674 BFGS: 54 13:21:59 -278.717779 2.7573 BFGS: 55 13:21:59 -279.224248 2.7475 BFGS: 56 13:21:59 -279.729921 2.7376 BFGS: 57 13:21:59 -280.234909 2.7277 BFGS: 58 13:21:59 -280.739280 2.7178 BFGS: 59 13:21:59 -281.243107 2.7078 BFGS: 60 13:21:59 -281.746455 2.6979 BFGS: 61 13:21:59 -282.249373 2.6881 BFGS: 62 13:21:59 -282.751864 2.6780 BFGS: 63 13:21:59 -283.253974 2.6674 BFGS: 64 13:21:59 -283.755713 2.6564 BFGS: 65 13:21:59 -284.257095 2.6451 BFGS: 66 13:21:59 -284.759034 2.6484 BFGS: 67 13:21:59 -285.259275 2.6363 BFGS: 68 13:21:59 -285.759280 2.6239 BFGS: 69 13:22:00 -286.259112 2.6116 BFGS: 70 13:22:00 -286.758634 2.5983 BFGS: 71 13:22:00 -287.257800 2.5844 BFGS: 72 13:22:00 -287.756575 2.5702 BFGS: 73 13:22:00 -288.254907 2.5554 BFGS: 74 13:22:00 -288.752880 2.5418 BFGS: 75 13:22:00 -289.250386 2.5259 BFGS: 76 13:22:00 -289.747355 2.5096 BFGS: 77 13:22:00 -290.243695 2.4928 BFGS: 78 13:22:00 -290.739385 2.4763 BFGS: 79 13:22:00 -291.234385 2.4581 BFGS: 80 13:22:00 -291.728638 2.4393 BFGS: 81 13:22:00 -292.222080 2.4197 BFGS: 82 13:22:00 -292.714966 2.4003 BFGS: 83 13:22:01 -293.206848 2.3860 BFGS: 84 13:22:01 -293.697809 2.3906 BFGS: 85 13:22:01 -294.187712 2.3937 BFGS: 86 13:22:01 -294.676550 2.3962 BFGS: 87 13:22:01 -295.164198 2.4107 BFGS: 88 13:22:01 -295.650608 2.4293 BFGS: 89 13:22:01 -296.135703 2.4474 BFGS: 90 13:22:01 -296.619429 2.4650 BFGS: 91 13:22:01 -297.101707 2.4820 BFGS: 92 13:22:01 -297.582454 2.4983 BFGS: 93 13:22:01 -298.061698 2.5140 BFGS: 94 13:22:01 -298.539291 2.5296 BFGS: 95 13:22:01 -299.015161 2.5442 BFGS: 96 13:22:01 -299.489324 2.5576 BFGS: 97 13:22:02 -299.960939 2.5706 BFGS: 98 13:22:02 -300.429728 2.5825 BFGS: 99 13:22:02 -300.895716 2.5938 BFGS: 100 13:22:03 -301.358654 2.6032 BFGS: 101 13:22:03 -301.818481 2.6124 BFGS: 102 13:22:03 -302.275061 2.6206 BFGS: 103 13:22:03 -302.728355 2.6277 BFGS: 104 13:22:03 -303.178106 2.6338 BFGS: 105 13:22:04 -303.624209 2.6387 BFGS: 106 13:22:04 -304.066542 2.6426 BFGS: 107 13:22:04 -304.504824 2.6454 BFGS: 108 13:22:05 -304.939093 2.6469 BFGS: 109 13:22:05 -305.369166 2.6466 BFGS: 110 13:22:05 -305.794812 2.6449 BFGS: 111 13:22:05 -306.215955 2.6397 BFGS: 112 13:22:05 -306.632247 2.6359 BFGS: 113 13:22:05 -307.043618 2.6290 BFGS: 114 13:22:05 -307.449618 2.6213 BFGS: 115 13:22:06 -307.850135 2.6115 BFGS: 116 13:22:06 -308.245053 2.5997 BFGS: 117 13:22:06 -308.634056 2.5850 BFGS: 118 13:22:06 -309.017044 2.5651 BFGS: 119 13:22:06 -309.393460 2.5469 BFGS: 120 13:22:06 -309.763079 2.5265 BFGS: 121 13:22:07 -310.125778 2.5031 BFGS: 122 13:22:07 -310.481183 2.4780 BFGS: 123 13:22:07 -310.829344 2.4484 BFGS: 124 13:22:07 -311.169555 2.4158 BFGS: 125 13:22:07 -311.501544 2.3808 BFGS: 126 13:22:08 -311.824687 2.3423 BFGS: 127 13:22:08 -312.138561 2.3000 BFGS: 128 13:22:08 -312.442663 2.2533 BFGS: 129 13:22:08 -312.736567 2.2058 BFGS: 130 13:22:09 -313.019317 2.1501 BFGS: 131 13:22:09 -313.290341 2.0900 BFGS: 132 13:22:09 -313.549121 2.0275 BFGS: 133 13:22:09 -313.795180 1.9568 BFGS: 134 13:22:10 -314.027918 1.8804 BFGS: 135 13:22:10 -314.247339 1.7981 BFGS: 136 13:22:10 -314.452303 1.7101 BFGS: 137 13:22:11 -314.642604 1.6150 BFGS: 138 13:22:11 -314.817756 1.5103 BFGS: 139 13:22:11 -314.977495 1.3973 BFGS: 140 13:22:11 -315.121920 1.2743 BFGS: 141 13:22:12 -315.251170 1.1408 BFGS: 142 13:22:12 -315.366517 0.9956 BFGS: 143 13:22:12 -315.470436 0.9778 BFGS: 144 13:22:13 -315.568189 0.9765 BFGS: 145 13:22:13 -315.668649 0.9517 BFGS: 146 13:22:13 -315.782609 0.9169 BFGS: 147 13:22:14 -315.904032 0.8370 BFGS: 148 13:22:14 -316.018163 0.7353 BFGS: 149 13:22:14 -316.121926 0.6275 BFGS: 150 13:22:14 -316.213007 0.5199 BFGS: 151 13:22:15 -316.289851 0.4319 BFGS: 152 13:22:15 -316.351421 0.3915 BFGS: 153 13:22:16 -316.397486 0.3350 BFGS: 154 13:22:16 -316.427805 0.2962 BFGS: 155 13:22:16 -316.446350 0.3266 BFGS: 156 13:22:16 -316.462606 0.3357 BFGS: 157 13:22:17 -316.490286 0.3185 BFGS: 158 13:22:17 -316.514785 0.2863 BFGS: 159 13:22:17 -316.535300 0.2999 BFGS: 160 13:22:18 -316.554980 0.3166 BFGS: 161 13:22:18 -316.574537 0.3003 BFGS: 162 13:22:19 -316.593671 0.2623 BFGS: 163 13:22:19 -316.611620 0.2135 BFGS: 164 13:22:20 -316.627398 0.1969 BFGS: 165 13:22:20 -316.640106 0.2049 BFGS: 166 13:22:20 -316.649737 0.1780 BFGS: 167 13:22:20 -316.655801 0.1359 BFGS: 168 13:22:20 -316.663566 0.1076 BFGS: 169 13:22:21 -316.669228 0.0939 BFGS: 170 13:22:21 -316.672530 0.0632 BFGS: 171 13:22:21 -316.673842 0.0402 BFGS: 172 13:22:21 -316.674515 0.0282 BFGS: 173 13:22:22 -316.675011 0.0268 BFGS: 174 13:22:22 -316.675399 0.0209 BFGS: 175 13:22:22 -316.675608 0.0146 BFGS: 176 13:22:22 -316.675694 0.0135 BFGS: 177 13:22:22 -316.675742 0.0128 BFGS: 178 13:22:22 -316.675784 0.0112 BFGS: 179 13:22:23 -316.675818 0.0117 BFGS: 180 13:22:23 -316.675843 0.0137 BFGS: 181 13:22:23 -316.675858 0.0135 BFGS: 182 13:22:23 -316.675874 0.0136 BFGS: 183 13:22:24 -316.675894 0.0134 BFGS: 184 13:22:24 -316.675916 0.0125 BFGS: 185 13:22:24 -316.675945 0.0104 BFGS: 186 13:22:24 -316.675976 0.0074 BFGS: 187 13:22:25 -316.676007 0.0070 BFGS: 188 13:22:25 -316.676033 0.0069 BFGS: 189 13:22:25 -316.676053 0.0057 BFGS: 190 13:22:25 -316.676066 0.0065 BFGS: 191 13:22:26 -316.676074 0.0065 BFGS: 192 13:22:26 -316.676079 0.0045 BFGS: 193 13:22:26 -316.676081 0.0026 BFGS: 194 13:22:26 -316.676082 0.0027 BFGS: 195 13:22:27 -316.676083 0.0027 BFGS: 196 13:22:27 -316.676083 0.0027 BFGS: 197 13:22:27 -316.676084 0.0026 BFGS: 198 13:22:28 -316.676085 0.0024 BFGS: 199 13:22:28 -316.676086 0.0023 BFGS: 200 13:22:28 -316.676089 0.0027 BFGS: 201 13:22:28 -316.676091 0.0021 BFGS: 202 13:22:28 -316.676092 0.0010 BFGS: 203 13:22:28 -316.676093 0.0007 BFGS: 204 13:22:28 -316.676093 0.0004 BFGS: 205 13:22:29 -316.676093 0.0002 BFGS: 206 13:22:29 -316.676093 0.0001 BFGS: 207 13:22:29 -316.676093 0.0001 BFGS: 208 13:22:29 -316.676093 0.0000 BFGS: 209 13:22:29 -316.676093 0.0000 BFGS: 210 13:22:29 -316.676093 0.0000 BFGS: 211 13:22:30 -316.676093 0.0000 BFGS: 212 13:22:30 -316.676093 0.0000 BFGS: 213 13:22:30 -316.676093 0.0000 BFGS: 214 13:22:30 -316.676093 0.0000 BFGS: 215 13:22:30 -316.676093 0.0000 BFGS: 216 13:22:31 -316.676093 0.0000 BFGS: 217 13:22:31 -316.676093 0.0000 BFGS: 218 13:22:31 -316.676093 0.0000 BFGS: 219 13:22:31 -316.676093 0.0000 BFGS: 220 13:22:32 -316.676093 0.0000 BFGS: 221 13:22:32 -316.676093 0.0000 BFGS: 222 13:22:32 -316.676093 0.0000 BFGS: 223 13:22:32 -316.676093 0.0000 BFGS: 224 13:22:32 -316.676093 0.0000 BFGS: 225 13:22:32 -316.676093 0.0000 BFGS: 226 13:22:32 -316.676093 0.0000 BFGS: 227 13:22:32 -316.676093 0.0000 BFGS: 228 13:22:32 -316.676093 0.0000 BFGS: 229 13:22:33 -316.676093 0.0000 BFGS: 230 13:22:33 -316.676093 0.0000 BFGS: 231 13:22:33 -316.676093 0.0000 BFGS: 232 13:22:34 -316.676093 0.0000 BFGS: 233 13:22:34 -316.676093 0.0000 Minimization converged after 233 steps. Maximum force component: 9.023099694252218e-09 eV/Angstrom Maximum stress component: 1.482867378176208e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca'] basis = [[0.00000000e+00 6.39883369e-01 0.00000000e+00] [5.00000000e-01 1.39883369e-01 0.00000000e+00] [0.00000000e+00 3.60116631e-01 0.00000000e+00] [5.00000000e-01 8.60116631e-01 0.00000000e+00] [1.00000000e+00 2.66492443e-01 5.00000000e-01] [5.00000000e-01 7.66492443e-01 5.00000000e-01] [1.00000000e+00 7.33507557e-01 5.00000000e-01] [5.00000000e-01 2.33507557e-01 5.00000000e-01] [6.48141734e-01 0.00000000e+00 6.49462126e-01] [3.51858266e-01 1.78911716e-34 3.50537874e-01] [1.48141734e-01 5.00000000e-01 6.49462126e-01] [8.51858266e-01 5.00000000e-01 3.50537874e-01] [8.93043546e-01 5.81463078e-34 1.63780657e-01] [1.06956454e-01 0.00000000e+00 8.36219343e-01] [3.93043546e-01 5.00000000e-01 1.63780657e-01] [6.06956454e-01 5.00000000e-01 8.36219343e-01] [5.85740464e-01 0.00000000e+00 9.25373612e-01] [4.14259536e-01 6.26191007e-34 7.46263875e-02] [8.57404639e-02 5.00000000e-01 9.25373612e-01] [9.14259536e-01 5.00000000e-01 7.46263875e-02] [9.15839372e-01 1.39065034e-01 5.77475461e-01] [8.41606280e-02 1.39065034e-01 4.22524539e-01] [4.15839372e-01 6.39065034e-01 5.77475461e-01] [5.84160628e-01 6.39065034e-01 4.22524539e-01] [8.41606280e-02 8.60934966e-01 4.22524539e-01] [9.15839372e-01 8.60934966e-01 5.77475461e-01] [5.84160628e-01 3.60934966e-01 4.22524539e-01] [4.15839372e-01 3.60934966e-01 5.77475461e-01] [0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.87305924e-01 0.00000000e+00 5.86081882e-01] [6.12694076e-01 2.68367574e-34 4.13918118e-01] [8.87305924e-01 5.00000000e-01 5.86081882e-01] [1.12694076e-01 5.00000000e-01 4.13918118e-01] [1.95834807e-01 3.57823432e-34 6.96869646e-01] [8.04165193e-01 1.25238201e-33 3.03130354e-01] [6.95834807e-01 5.00000000e-01 6.96869646e-01] [3.04165193e-01 5.00000000e-01 3.03130354e-01] [2.20740782e-01 3.01737261e-01 8.71081179e-01] [7.79259218e-01 3.01737261e-01 1.28918821e-01] [7.20740782e-01 8.01737261e-01 8.71081179e-01] [2.79259218e-01 8.01737261e-01 1.28918821e-01] [7.79259218e-01 6.98262739e-01 1.28918821e-01] [2.20740782e-01 6.98262739e-01 8.71081179e-01] [2.79259218e-01 1.98262739e-01 1.28918821e-01] [7.20740782e-01 1.98262739e-01 8.71081179e-01] [3.71326306e-01 7.17444497e-01 7.34281612e-01] [6.28673694e-01 7.17444497e-01 2.65718388e-01] [8.71326306e-01 2.17444497e-01 7.34281612e-01] [1.28673694e-01 2.17444497e-01 2.65718388e-01] [6.28673694e-01 2.82555503e-01 2.65718388e-01] [3.71326306e-01 2.82555503e-01 7.34281612e-01] [1.28673694e-01 7.82555503e-01 2.65718388e-01] [8.71326306e-01 7.82555503e-01 7.34281612e-01]] cellpar = Cell([[13.492839589257187, -1.080031376923602e-17, -0.36262471294003523], [-7.272097107732832e-18, 8.611755498090856, 1.7164753892271994e-17], [-11.067735137691974, 2.4819520064340595e-17, 8.350487378314993]]) forces = [[ 3.52758174e-27 -4.17742929e-09 -8.32635642e-27] [ 3.52758174e-27 -4.17742929e-09 -8.32635642e-27] [-3.52758174e-27 4.17742929e-09 8.32635642e-27] [-3.52758174e-27 4.17742929e-09 8.32635642e-27] [-1.45981161e-29 1.72134732e-11 3.42355684e-29] [-1.48683421e-29 1.72134732e-11 3.43184401e-29] [ 1.48683421e-29 -1.72134732e-11 -3.43184401e-29] [ 1.48683421e-29 -1.72134732e-11 -3.43184401e-29] [ 3.50186389e-09 -2.04994823e-26 -9.02309969e-09] [-3.50186389e-09 2.04994823e-26 9.02309969e-09] [ 3.50186389e-09 -2.04994823e-26 -9.02309969e-09] [-3.50186389e-09 2.04994823e-26 9.02309969e-09] [-1.98800619e-09 8.08954915e-27 3.33221627e-09] [ 1.98800619e-09 -8.08954915e-27 -3.33221627e-09] [-1.98800619e-09 8.08954915e-27 3.33221627e-09] [ 1.98800619e-09 -8.08954915e-27 -3.33221627e-09] [-2.97652534e-09 3.35280064e-27 5.69547526e-10] [ 2.97652534e-09 -3.35280064e-27 -5.69547526e-10] [-2.97652534e-09 3.35280064e-27 5.69547526e-10] [ 2.97652534e-09 -3.35280064e-27 -5.69547526e-10] [ 1.30086477e-09 -2.41132410e-09 2.36172606e-09] [-1.30086477e-09 -2.41132410e-09 -2.36172606e-09] [ 1.30086477e-09 -2.41132410e-09 2.36172606e-09] [-1.30086477e-09 -2.41132410e-09 -2.36172606e-09] [-1.30086477e-09 2.41132410e-09 -2.36172606e-09] [ 1.30086477e-09 2.41132410e-09 2.36172606e-09] [-1.30086477e-09 2.41132410e-09 -2.36172606e-09] [ 1.30086477e-09 2.41132410e-09 2.36172606e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.10798302e-09 7.54942000e-27 4.22688091e-09] [-1.10798302e-09 -7.54942000e-27 -4.22688091e-09] [ 1.10798302e-09 7.54942000e-27 4.22688091e-09] [-1.10798302e-09 -7.54942000e-27 -4.22688091e-09] [-1.54093027e-10 -2.93267439e-27 -1.53781663e-09] [ 1.54093027e-10 2.93267439e-27 1.53781663e-09] [-1.54093027e-10 -2.93267439e-27 -1.53781663e-09] [ 1.54093027e-10 2.93267439e-27 1.53781663e-09] [ 2.59078568e-09 1.88458184e-10 -3.25209194e-10] [-2.59078568e-09 1.88458184e-10 3.25209194e-10] [ 2.59078568e-09 1.88458184e-10 -3.25209194e-10] [-2.59078568e-09 1.88458184e-10 3.25209194e-10] [-2.59078568e-09 -1.88458184e-10 3.25209194e-10] [ 2.59078568e-09 -1.88458184e-10 -3.25209194e-10] [-2.59078568e-09 -1.88458184e-10 3.25209194e-10] [ 2.59078568e-09 -1.88458184e-10 -3.25209194e-10] [ 1.06867520e-09 1.48721448e-09 -1.00751328e-09] [-1.06867520e-09 1.48721448e-09 1.00751328e-09] [ 1.06867520e-09 1.48721448e-09 -1.00751328e-09] [-1.06867520e-09 1.48721448e-09 1.00751328e-09] [-1.06867520e-09 -1.48721448e-09 1.00751328e-09] [ 1.06867520e-09 -1.48721448e-09 -1.00751328e-09] [-1.06867520e-09 -1.48721448e-09 1.00751328e-09] [ 1.06867520e-09 -1.48721448e-09 -1.00751328e-09]] stress = [ 9.83615459e-11 1.48286738e-10 8.81293539e-11 -3.29696384e-26 1.75590476e-12 4.25157025e-29] energy per atom = -5.864372088977028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0