element(s): ['Al', 'Ca', 'O', 'Si'] AFLOW prototype label: A2BC8D2_aP104_2_8i_4i_32i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2624', '1.5769873', '1.5802551', '85.6576', '81.2727', '89.0407', '0.61306915', '0.66565235', '0.88728617', '0.12574578', '0.81565645', '0.88233058', '0.11259226', '0.31471835', '0.37864951', '0.46672882', '0.1124993', '0.84878382', '0.47633577', '0.61073961', '0.33222101', '0.99138006', '0.87245088', '0.32733839', '0.99611352', '0.37818544', '0.81738609', '0.60399885', '0.1610657', '0.38863968', '0.76537406', '0.53899897', '0.46032202', '0.31500086', '0.5011009', '0.92249638', '0.27229955', '0.034856548', '0.45790718', '0.82455866', '0.98216012', '0.91188295', '0.12487698', '0.77716848', '0.36413271', '0.79266459', '0.85316689', '0.39652056', '0.62578471', '0.2908673', '0.3538728', '0.64007617', '0.79616453', '0.85084177', '0.10265558', '0.6816846', '0.89598105', '0.094316159', '0.17936851', '0.38954732', '0.59414727', '0.68902986', '0.39759897', '0.58612787', '0.19723788', '0.90271538', '0.0072025032', '0.10453776', '0.80822008', '0.97750878', '0.60637581', '0.32156135', '0.46720603', '0.1022972', '0.31690178', '0.5095674', '0.60415451', '0.79878377', '0.0054667533', '0.87495403', '0.79074261', '0.042755694', '0.3632359', '0.26777082', '0.54543168', '0.85738506', '0.28050715', '0.4942513', '0.37308944', '0.80351014', '0.79130518', '0.35875679', '0.86473606', '0.96947805', '0.12363993', '0.0048107316', '0.99714597', '0.62496078', '0.51337554', '0.50206994', '0.12613537', '0.51642606', '0.47803678', '0.62291237', '0.0028683531', '0.57007945', '0.99105377', '0.85639597', '0.56210377', '0.48785041', '0.36571487', '0.065549333', '0.98985518', '0.36329285', '0.066833778', '0.4922899', '0.86156682', '0.26494738', '0.10153083', '0.91978069', '0.2728227', '0.5963651', '0.39594054', '0.7923593', '0.09695175', '0.39373183', '0.79260144', '0.60265927', '0.92076666', '0.3254691', '0.85547613', '0.85461347', '0.31123759', '0.35755711', '0.38974601', '0.11915566', '0.28009021', '0.86419923', '0.093990865', '0.15915468', '0.89576644', '0.096909879', '0.65618116', '0.39569985', '0.60693077', '0.81575797', '0.38616942', '0.60428955', '0.32150371', '0.88984176', '0.98253745', '0.10344145', '0.33497527', '0.97792191', '0.60675299', '0.85111506', '0.51361051', '0.88322244', '0.81200038', '0.49690318', '0.37954006', '0.32686541'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.61306915 0.66565235 0.88728617] [0.12574578 0.81565645 0.88233058] [0.11259226 0.31471835 0.37864951] [0.46672882 0.1124993 0.84878382] [0.47633577 0.61073961 0.33222101] [0.99138006 0.87245088 0.32733839] [0.99611352 0.37818544 0.81738609] [0.60399885 0.1610657 0.38863968] [0.76537406 0.53899897 0.46032202] [0.31500086 0.5011009 0.92249638] [0.27229955 0.03485655 0.45790718] [0.82455866 0.98216012 0.91188295] [0.12487698 0.77716848 0.36413271] [0.79266459 0.85316689 0.39652056] [0.62578471 0.2908673 0.3538728 ] [0.64007617 0.79616453 0.85084177] [0.10265558 0.6816846 0.89598105] [0.09431616 0.17936851 0.38954732] [0.59414727 0.68902986 0.39759897] [0.58612787 0.19723788 0.90271538] [0.0072025 0.10453776 0.80822008] [0.97750878 0.60637581 0.32156135] [0.46720603 0.1022972 0.31690178] [0.5095674 0.60415451 0.79878377] [0.00546675 0.87495403 0.79074261] [0.04275569 0.3632359 0.26777082] [0.54543168 0.85738506 0.28050715] [0.4942513 0.37308944 0.80351014] [0.79130518 0.35875679 0.86473606] [0.96947805 0.12363993 0.00481073] [0.99714597 0.62496078 0.51337554] [0.50206994 0.12613537 0.51642606] [0.47803678 0.62291237 0.00286835] [0.57007945 0.99105377 0.85639597] [0.56210377 0.48785041 0.36571487] [0.06554933 0.98985518 0.36329285] [0.06683378 0.4922899 0.86156682] [0.26494738 0.10153083 0.91978069] [0.2728227 0.5963651 0.39594054] [0.7923593 0.09695175 0.39373183] [0.79260144 0.60265927 0.92076666] [0.3254691 0.85547613 0.85461347] [0.31123759 0.35755711 0.38974601] [0.11915566 0.28009021 0.86419923] [0.09399087 0.15915468 0.89576644] [0.09690988 0.65618116 0.39569985] [0.60693077 0.81575797 0.38616942] [0.60428955 0.32150371 0.88984176] [0.98253745 0.10344145 0.33497527] [0.97792191 0.60675299 0.85111506] [0.51361051 0.88322244 0.81200038] [0.49690318 0.37954006 0.32686541]] spacegroup = 2 cell = [[8.2624, 0, 0], [0.2181453388019, 13.027873759795, 0], [1.9811165352316, 0.95557525042004, 12.870099770577]] ========================================= Step Time Energy fmax BFGS: 0 16:04:06 -591.609808 31.9501 BFGS: 1 16:04:06 -626.767732 16.9547 BFGS: 2 16:04:07 -657.875315 20.7521 BFGS: 3 16:04:07 -682.915796 14.6828 BFGS: 4 16:04:07 -696.077518 17.3937 BFGS: 5 16:04:07 -708.800564 10.0348 BFGS: 6 16:04:07 -716.891031 10.7307 BFGS: 7 16:04:07 -722.887570 5.8820 BFGS: 8 16:04:07 -727.384087 5.6035 BFGS: 9 16:04:07 -731.072848 3.5065 BFGS: 10 16:04:07 -734.428877 3.8896 BFGS: 11 16:04:07 -737.674139 4.3828 BFGS: 12 16:04:08 -740.450955 4.7710 BFGS: 13 16:04:08 -742.866427 5.0308 BFGS: 14 16:04:08 -745.081042 5.2391 BFGS: 15 16:04:08 -747.172811 5.3894 BFGS: 16 16:04:08 -749.178935 5.5067 BFGS: 17 16:04:08 -751.129412 5.5952 BFGS: 18 16:04:08 -753.036601 5.6586 BFGS: 19 16:04:09 -754.904601 5.7007 BFGS: 20 16:04:09 -756.746170 5.7497 BFGS: 21 16:04:09 -758.559085 5.8605 BFGS: 22 16:04:10 -760.354278 5.9549 BFGS: 23 16:04:10 -762.134633 6.0438 BFGS: 24 16:04:10 -763.908004 6.1202 BFGS: 25 16:04:11 -765.682698 6.1948 BFGS: 26 16:04:11 -767.464318 6.2617 BFGS: 27 16:04:11 -769.259659 6.3318 BFGS: 28 16:04:11 -771.069972 6.3978 BFGS: 29 16:04:12 -772.885263 6.4624 BFGS: 30 16:04:12 -774.690515 6.5347 BFGS: 31 16:04:12 -776.378366 6.6072 BFGS: 32 16:04:13 -778.091332 6.6467 BFGS: 33 16:04:13 -779.785773 6.6628 BFGS: 34 16:04:13 -781.510635 6.6752 BFGS: 35 16:04:13 -783.271142 6.6892 BFGS: 36 16:04:13 -785.043547 6.7040 BFGS: 37 16:04:14 -786.808575 6.7208 BFGS: 38 16:04:14 -788.552008 6.7327 BFGS: 39 16:04:14 -790.261481 6.7414 BFGS: 40 16:04:15 -791.933293 6.7427 BFGS: 41 16:04:15 -793.570090 6.7385 BFGS: 42 16:04:15 -795.188534 6.7354 BFGS: 43 16:04:15 -796.799221 6.8938 BFGS: 44 16:04:16 -798.407180 7.0679 BFGS: 45 16:04:16 -800.017868 7.2297 BFGS: 46 16:04:16 -801.685514 7.3921 BFGS: 47 16:04:17 -803.455946 7.5713 BFGS: 48 16:04:17 -805.096092 9.4615 BFGS: 49 16:04:17 -807.334244 9.1485 BFGS: 50 16:04:18 -809.736582 7.8764 BFGS: 51 16:04:18 -812.489074 7.8607 BFGS: 52 16:04:18 -815.007945 8.2979 BFGS: 53 16:04:18 -817.474590 8.9503 BFGS: 54 16:04:19 -819.930901 9.7724 BFGS: 55 16:04:19 -822.470065 10.6428 BFGS: 56 16:04:19 -825.041662 11.2609 BFGS: 57 16:04:19 -827.635954 12.1260 BFGS: 58 16:04:20 -830.247480 12.6892 BFGS: 59 16:04:20 -832.824472 13.3897 BFGS: 60 16:04:20 -835.389713 13.9386 BFGS: 61 16:04:21 -837.929976 14.4965 BFGS: 62 16:04:21 -840.460937 15.1199 BFGS: 63 16:04:21 -842.994307 15.6859 BFGS: 64 16:04:21 -845.532745 16.4244 BFGS: 65 16:04:22 -848.087379 17.0112 BFGS: 66 16:04:22 -850.655424 17.9182 BFGS: 67 16:04:22 -853.235542 18.4472 BFGS: 68 16:04:22 -855.821307 19.3488 BFGS: 69 16:04:23 -858.403968 19.8795 BFGS: 70 16:04:23 -860.987248 20.6388 BFGS: 71 16:04:23 -863.570573 21.2793 BFGS: 72 16:04:23 -866.162163 22.0315 BFGS: 73 16:04:23 -868.772589 22.7727 BFGS: 74 16:04:24 -871.410008 23.5745 BFGS: 75 16:04:24 -874.065314 24.2987 BFGS: 76 16:04:24 -876.710360 24.8411 BFGS: 77 16:04:24 -879.320747 25.2990 BFGS: 78 16:04:25 -881.903406 25.5544 BFGS: 79 16:04:25 -884.483098 25.8816 BFGS: 80 16:04:25 -887.107192 26.2870 BFGS: 81 16:04:26 -889.879357 26.9976 BFGS: 82 16:04:26 -893.037687 27.2944 BFGS: 83 16:04:26 -895.739141 25.0172 BFGS: 84 16:04:26 -898.416909 24.9511 BFGS: 85 16:04:26 -901.062770 24.2936 BFGS: 86 16:04:26 -903.702447 23.9072 BFGS: 87 16:04:27 -906.344805 23.3122 BFGS: 88 16:04:27 -908.985187 22.6924 BFGS: 89 16:04:27 -911.630880 22.0098 BFGS: 90 16:04:27 -914.275443 21.2847 BFGS: 91 16:04:27 -916.917132 20.5015 BFGS: 92 16:04:28 -919.543053 19.7527 BFGS: 93 16:04:28 -922.155874 18.7585 BFGS: 94 16:04:28 -924.793194 18.2523 BFGS: 95 16:04:28 -927.391833 17.2927 BFGS: 96 16:04:28 -929.943155 17.1195 BFGS: 97 16:04:29 -932.452402 17.1503 BFGS: 98 16:04:29 -934.950396 16.9080 BFGS: 99 16:04:29 -937.444140 17.0832 BFGS: 100 16:04:29 -939.948837 16.9688 BFGS: 101 16:04:30 -942.452010 16.8782 BFGS: 102 16:04:30 -944.956988 16.7121 BFGS: 103 16:04:30 -947.451025 16.1819 BFGS: 104 16:04:31 -949.941963 15.8166 BFGS: 105 16:04:31 -952.424208 15.0348 BFGS: 106 16:04:31 -954.900030 15.6543 BFGS: 107 16:04:31 -957.360863 17.0515 BFGS: 108 16:04:31 -959.801991 18.2604 BFGS: 109 16:04:32 -962.228853 19.9560 BFGS: 110 16:04:32 -964.640012 21.1748 BFGS: 111 16:04:32 -967.045773 22.5100 BFGS: 112 16:04:32 -969.431094 23.5673 BFGS: 113 16:04:32 -971.809981 24.7605 BFGS: 114 16:04:32 -974.177965 26.1005 BFGS: 115 16:04:33 -976.543547 27.3591 BFGS: 116 16:04:33 -978.900102 29.1207 BFGS: 117 16:04:33 -981.242735 29.9146 BFGS: 118 16:04:33 -983.581889 31.5875 BFGS: 119 16:04:33 -985.908882 32.2373 BFGS: 120 16:04:33 -988.234153 33.4598 BFGS: 121 16:04:33 -990.556807 34.1852 BFGS: 122 16:04:33 -992.875731 35.1160 BFGS: 123 16:04:33 -995.191711 35.8474 BFGS: 124 16:04:33 -997.492044 36.5908 BFGS: 125 16:04:34 -999.780329 37.0381 BFGS: 126 16:04:34 -1002.028797 37.4592 BFGS: 127 16:04:34 -1004.236215 37.7635 BFGS: 128 16:04:34 -1006.437025 37.6345 BFGS: 129 16:04:34 -1008.633301 37.6148 BFGS: 130 16:04:34 -1010.804385 37.3500 BFGS: 131 16:04:34 -1012.945571 37.0109 BFGS: 132 16:04:34 -1015.082930 36.5089 BFGS: 133 16:04:34 -1017.224217 36.0479 BFGS: 134 16:04:35 -1019.384447 35.2641 BFGS: 135 16:04:35 -1021.504257 34.8234 BFGS: 136 16:04:35 -1023.613007 34.7382 BFGS: 137 16:04:35 -1025.702371 34.8352 BFGS: 138 16:04:35 -1027.769509 35.0235 BFGS: 139 16:04:35 -1029.823916 34.9315 BFGS: 140 16:04:35 -1031.876127 35.0097 BFGS: 141 16:04:35 -1033.926129 34.9536 BFGS: 142 16:04:35 -1035.977678 34.9088 BFGS: 143 16:04:36 -1038.025859 34.7564 BFGS: 144 16:04:36 -1040.072007 34.6115 BFGS: 145 16:04:36 -1042.111146 34.3922 BFGS: 146 16:04:36 -1044.144121 34.1475 BFGS: 147 16:04:36 -1046.168413 33.8248 BFGS: 148 16:04:36 -1048.182588 33.5792 BFGS: 149 16:04:36 -1050.189703 33.1902 BFGS: 150 16:04:36 -1052.191317 32.9058 BFGS: 151 16:04:36 -1054.191026 32.5743 BFGS: 152 16:04:36 -1056.190185 32.2544 BFGS: 153 16:04:37 -1058.187349 31.9311 BFGS: 154 16:04:37 -1060.179037 31.5354 BFGS: 155 16:04:37 -1062.158899 31.1805 BFGS: 156 16:04:37 -1064.127885 30.6589 BFGS: 157 16:04:37 -1066.080477 30.3526 BFGS: 158 16:04:37 -1068.022909 29.7805 BFGS: 159 16:04:37 -1069.950503 29.3920 BFGS: 160 16:04:37 -1071.871698 28.7726 BFGS: 161 16:04:37 -1073.775440 28.4195 BFGS: 162 16:04:37 -1075.674148 27.8135 BFGS: 163 16:04:37 -1077.548398 27.4220 BFGS: 164 16:04:37 -1079.417902 26.9753 BFGS: 165 16:04:38 -1081.280189 26.5802 BFGS: 166 16:04:38 -1083.144920 26.2072 BFGS: 167 16:04:38 -1085.010256 25.7995 BFGS: 168 16:04:38 -1086.875619 25.3697 BFGS: 169 16:04:38 -1088.733600 25.5330 BFGS: 170 16:04:38 -1090.589584 25.8287 BFGS: 171 16:04:38 -1092.429513 26.2023 BFGS: 172 16:04:38 -1094.267189 26.2335 BFGS: 173 16:04:38 -1096.091486 26.5085 BFGS: 174 16:04:39 -1097.908201 26.5225 BFGS: 175 16:04:39 -1099.717654 26.5942 BFGS: 176 16:04:39 -1101.514867 26.6673 BFGS: 177 16:04:39 -1103.308196 26.5792 BFGS: 178 16:04:39 -1105.090499 26.5849 BFGS: 179 16:04:40 -1106.870238 26.5000 BFGS: 180 16:04:40 -1108.642876 26.3973 BFGS: 181 16:04:40 -1110.415956 26.3547 BFGS: 182 16:04:40 -1112.183904 26.8489 BFGS: 183 16:04:40 -1113.948016 27.2867 BFGS: 184 16:04:41 -1115.706890 27.7181 BFGS: 185 16:04:41 -1117.459253 28.0442 BFGS: 186 16:04:41 -1119.207390 28.4080 BFGS: 187 16:04:41 -1120.948936 28.6325 BFGS: 188 16:04:41 -1122.687254 28.9108 BFGS: 189 16:04:42 -1124.421104 29.1072 BFGS: 190 16:04:42 -1126.151017 29.2453 BFGS: 191 16:04:42 -1127.878778 29.4624 BFGS: 192 16:04:42 -1129.601420 29.4499 BFGS: 193 16:04:42 -1131.322010 29.7090 BFGS: 194 16:04:43 -1133.039527 29.6004 BFGS: 195 16:04:43 -1134.753192 29.7928 BFGS: 196 16:04:43 -1136.467121 29.7182 BFGS: 197 16:04:43 -1138.177497 29.7691 BFGS: 198 16:04:44 -1139.888520 29.7498 BFGS: 199 16:04:44 -1141.599617 29.7034 BFGS: 200 16:04:44 -1143.309848 29.6683 BFGS: 201 16:04:44 -1145.021689 29.5932 BFGS: 202 16:04:45 -1146.732882 29.5128 BFGS: 203 16:04:45 -1148.444910 29.4268 BFGS: 204 16:04:45 -1150.157996 29.3074 BFGS: 205 16:04:45 -1151.869321 29.2003 BFGS: 206 16:04:46 -1153.582657 29.0838 BFGS: 207 16:04:46 -1155.294304 28.9380 BFGS: 208 16:04:46 -1157.008617 28.8310 BFGS: 209 16:04:47 -1158.721995 28.8051 BFGS: 210 16:04:47 -1160.436756 29.1581 BFGS: 211 16:04:47 -1162.149917 29.5141 BFGS: 212 16:04:47 -1163.864858 29.8461 BFGS: 213 16:04:48 -1165.576993 30.1377 BFGS: 214 16:04:48 -1167.289933 30.4064 BFGS: 215 16:04:49 -1168.996453 30.6139 BFGS: 216 16:04:49 -1170.702711 30.7997 BFGS: 217 16:04:49 -1172.403552 30.8985 BFGS: 218 16:04:50 -1174.102991 30.9861 BFGS: 219 16:04:50 -1175.799724 31.0021 BFGS: 220 16:04:50 -1177.494564 30.9853 BFGS: 221 16:04:51 -1179.186787 30.9667 BFGS: 222 16:04:51 -1180.880642 30.8141 BFGS: 223 16:04:51 -1182.570961 30.7646 BFGS: 224 16:04:52 -1184.266139 30.5359 BFGS: 225 16:04:52 -1185.957943 30.3725 BFGS: 226 16:04:52 -1187.652480 30.1402 BFGS: 227 16:04:53 -1189.344659 29.8326 BFGS: 228 16:04:53 -1191.029393 29.5311 BFGS: 229 16:04:53 -1192.712724 29.1670 BFGS: 230 16:04:54 -1194.387105 28.7304 BFGS: 231 16:04:54 -1196.057978 29.2266 BFGS: 232 16:04:54 -1197.722469 30.1643 BFGS: 233 16:04:54 -1199.381603 30.7854 BFGS: 234 16:04:55 -1201.037905 31.5727 BFGS: 235 16:04:55 -1202.689985 32.2952 BFGS: 236 16:04:55 -1204.341050 32.9999 BFGS: 237 16:04:56 -1205.989660 33.7425 BFGS: 238 16:04:56 -1207.636264 34.4273 BFGS: 239 16:04:56 -1209.281494 35.1490 BFGS: 240 16:04:57 -1210.924552 35.8374 BFGS: 241 16:04:57 -1212.566448 36.5170 BFGS: 242 16:04:57 -1214.205377 37.2136 BFGS: 243 16:04:57 -1215.842696 37.8223 BFGS: 244 16:04:58 -1217.475731 38.4900 BFGS: 245 16:04:58 -1219.104580 39.0534 BFGS: 246 16:04:58 -1220.729683 39.5898 BFGS: 247 16:04:58 -1222.351929 40.1642 BFGS: 248 16:04:59 -1223.973030 40.6056 BFGS: 249 16:04:59 -1225.592205 41.1529 BFGS: 250 16:04:59 -1227.209299 41.5642 BFGS: 251 16:04:59 -1228.825485 42.0588 BFGS: 252 16:04:59 -1230.441097 42.5007 BFGS: 253 16:05:00 -1232.056674 42.9217 BFGS: 254 16:05:00 -1233.670238 43.3465 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BFGS: 605 16:06:16 -1754.110508 41.9328 BFGS: 606 16:06:16 -1755.636116 41.2458 BFGS: 607 16:06:16 -1757.162417 40.6075 BFGS: 608 16:06:16 -1758.689381 39.9201 BFGS: 609 16:06:16 -1760.219919 39.2404 BFGS: 610 16:06:16 -1761.747431 38.8439 BFGS: 611 16:06:16 -1763.279702 38.6307 BFGS: 612 16:06:16 -1764.808359 38.3753 BFGS: 613 16:06:17 -1766.339642 38.1698 BFGS: 614 16:06:17 -1767.869373 37.9153 BFGS: 615 16:06:17 -1769.397382 37.6930 BFGS: 616 16:06:17 -1770.927766 37.4646 BFGS: 617 16:06:17 -1772.453787 37.2273 BFGS: 618 16:06:17 -1773.983226 37.0118 BFGS: 619 16:06:17 -1775.508954 36.7854 BFGS: 620 16:06:17 -1777.035260 36.5616 BFGS: 621 16:06:17 -1778.562869 36.3573 BFGS: 622 16:06:17 -1780.088339 36.1300 BFGS: 623 16:06:18 -1781.618795 35.9382 BFGS: 624 16:06:18 -1783.145717 35.7312 BFGS: 625 16:06:18 -1784.681077 35.5360 BFGS: 626 16:06:18 -1786.215020 35.4266 BFGS: 627 16:06:18 -1787.765600 35.6543 BFGS: 628 16:06:18 -1789.311126 36.0372 BFGS: 629 16:06:18 -1790.879622 36.4055 BFGS: 630 16:06:18 -1792.449542 36.6601 BFGS: 631 16:06:18 -1794.037851 37.0691 BFGS: 632 16:06:19 -1795.642035 37.3264 BFGS: 633 16:06:19 -1797.257839 37.6735 BFGS: 634 16:06:19 -1798.893898 37.9656 BFGS: 635 16:06:19 -1800.542084 38.2710 BFGS: 636 16:06:19 -1802.206719 38.5581 BFGS: 637 16:06:19 -1803.885834 38.8497 BFGS: 638 16:06:19 -1805.574756 39.1153 BFGS: 639 16:06:19 -1807.277995 39.3969 BFGS: 640 16:06:19 -1808.989593 39.6423 BFGS: 641 16:06:20 -1810.714510 39.9029 BFGS: 642 16:06:20 -1812.447845 40.1409 BFGS: 643 16:06:20 -1814.193789 40.3777 BFGS: 644 16:06:20 -1815.947321 40.5921 BFGS: 645 16:06:20 -1817.715349 40.8146 BFGS: 646 16:06:20 -1819.487420 40.9900 BFGS: 647 16:06:20 -1821.275586 41.2134 BFGS: 648 16:06:20 -1823.068390 41.3360 BFGS: 649 16:06:20 -1824.880354 41.5571 BFGS: 650 16:06:21 -1826.707317 41.6324 BFGS: 651 16:06:21 -1828.556331 41.8477 BFGS: 652 16:06:21 -1830.431948 41.9184 BFGS: 653 16:06:21 -1832.335396 42.0523 BFGS: 654 16:06:21 -1834.278245 42.2111 BFGS: 655 16:06:21 -1836.257280 42.2393 BFGS: 656 16:06:21 -1838.285597 42.4199 BFGS: 657 16:06:21 -1840.360251 42.4702 BFGS: 658 16:06:21 -1842.488399 42.5528 BFGS: 659 16:06:22 -1844.671719 42.6418 BFGS: 660 16:06:22 -1846.909032 42.7200 BFGS: 661 16:06:22 -1849.216319 42.7070 BFGS: 662 16:06:22 -1851.574576 42.8766 BFGS: 663 16:06:22 -1854.010192 42.7537 BFGS: 664 16:06:22 -1856.500796 42.8797 BFGS: 665 16:06:22 -1859.074487 42.8138 BFGS: 666 16:06:23 -1861.731490 42.7738 BFGS: 667 16:06:23 -1864.466115 42.7758 BFGS: 668 16:06:23 -1867.309075 42.5696 BFGS: 669 16:06:23 -1870.233508 42.5756 BFGS: 670 16:06:23 -1873.271498 42.2331 BFGS: 671 16:06:23 -1876.412802 42.1324 BFGS: 672 16:06:23 -1879.683862 41.7192 BFGS: 673 16:06:23 -1883.082365 41.3874 BFGS: 674 16:06:23 -1886.648874 40.9053 BFGS: 675 16:06:24 -1890.293951 40.2515 BFGS: 676 16:06:24 -1894.141603 39.6995 BFGS: 677 16:06:24 -1898.144815 38.7224 BFGS: 678 16:06:24 -1902.318296 38.2424 BFGS: 679 16:06:24 -1906.682997 38.0303 BFGS: 680 16:06:24 -1911.181138 37.2577 BFGS: 681 16:06:24 -1915.903687 37.0429 BFGS: 682 16:06:24 -1920.795370 36.2517 BFGS: 683 16:06:24 -1925.859379 35.4471 BFGS: 684 16:06:24 -1931.106477 34.9883 BFGS: 685 16:06:24 -1936.495972 34.0507 BFGS: 686 16:06:25 -1942.027192 33.2459 BFGS: 687 16:06:25 -1947.564611 32.6837 BFGS: 688 16:06:25 -1953.140519 31.8437 BFGS: 689 16:06:25 -1958.610792 31.0497 BFGS: 690 16:06:25 -1963.937887 30.6795 BFGS: 691 16:06:25 -1968.946817 29.8211 BFGS: 692 16:06:25 -1973.700864 29.4980 BFGS: 693 16:06:25 -1978.297710 29.0103 BFGS: 694 16:06:25 -1982.693906 28.4985 BFGS: 695 16:06:25 -1986.999031 28.2252 BFGS: 696 16:06:26 -1991.170081 27.8196 BFGS: 697 16:06:26 -1995.251229 27.4414 BFGS: 698 16:06:26 -1999.243863 27.2545 BFGS: 699 16:06:26 -2003.165671 26.8020 BFGS: 700 16:06:26 -2007.001712 26.6667 BFGS: 701 16:06:26 -2010.798653 26.2588 BFGS: 702 16:06:27 -2014.507671 26.0658 BFGS: 703 16:06:27 -2018.187675 25.7795 BFGS: 704 16:06:27 -2021.796944 25.4444 BFGS: 705 16:06:27 -2025.364343 25.2926 BFGS: 706 16:06:28 -2028.886173 24.8713 BFGS: 707 16:06:28 -2032.354059 24.7398 BFGS: 708 16:06:28 -2035.784586 24.3069 BFGS: 709 16:06:29 -2039.158866 24.1755 BFGS: 710 16:06:29 -2042.497987 23.7538 BFGS: 711 16:06:29 -2045.778006 23.5485 BFGS: 712 16:06:29 -2049.018767 23.3558 BFGS: 713 16:06:30 -2052.206081 23.4442 BFGS: 714 16:06:30 -2055.346094 23.5600 BFGS: 715 16:06:30 -2058.443340 23.6364 BFGS: 716 16:06:31 -2061.483623 23.6933 BFGS: 717 16:06:31 -2064.493016 23.6885 BFGS: 718 16:06:31 -2067.438273 23.7248 BFGS: 719 16:06:32 -2070.352451 23.6072 BFGS: 720 16:06:32 -2073.212380 23.5907 BFGS: 721 16:06:32 -2076.025359 23.4217 BFGS: 722 16:06:33 -2078.798970 23.2965 BFGS: 723 16:06:33 -2081.513063 23.0912 BFGS: 724 16:06:33 -2084.195985 22.8816 BFGS: 725 16:06:33 -2086.813743 22.6255 BFGS: 726 16:06:34 -2089.402627 22.3616 BFGS: 727 16:06:34 -2091.929974 22.0645 BFGS: 728 16:06:34 -2094.425795 21.7666 BFGS: 729 16:06:34 -2096.867472 21.4580 BFGS: 730 16:06:35 -2099.280047 21.1343 BFGS: 731 16:06:35 -2101.642056 20.8372 BFGS: 732 16:06:35 -2103.980957 20.4892 BFGS: 733 16:06:35 -2106.275366 20.2141 BFGS: 734 16:06:35 -2108.549120 19.8547 BFGS: 735 16:06:35 -2110.786998 19.5876 BFGS: 736 16:06:36 -2113.006719 19.4181 BFGS: 737 16:06:36 -2115.198748 19.4958 BFGS: 738 16:06:36 -2117.374831 19.5615 BFGS: 739 16:06:37 -2119.528472 19.6568 BFGS: 740 16:06:37 -2121.668323 19.7393 BFGS: 741 16:06:37 -2123.789439 19.8370 BFGS: 742 16:06:37 -2125.896660 19.9195 BFGS: 743 16:06:37 -2127.983999 19.9897 BFGS: 744 16:06:37 -2130.055386 20.0310 BFGS: 745 16:06:38 -2132.102398 20.0367 BFGS: 746 16:06:38 -2134.128405 20.0021 BFGS: 747 16:06:38 -2136.124146 19.9088 BFGS: 748 16:06:38 -2138.094048 19.7578 BFGS: 749 16:06:38 -2140.027903 19.5307 BFGS: 750 16:06:38 -2141.932404 19.2420 BFGS: 751 16:06:38 -2143.798346 18.8839 BFGS: 752 16:06:38 -2145.635943 18.4672 BFGS: 753 16:06:39 -2147.436350 18.0045 BFGS: 754 16:06:39 -2149.209978 17.4996 BFGS: 755 16:06:39 -2150.947502 16.9832 BFGS: 756 16:06:40 -2152.657620 16.4310 BFGS: 757 16:06:40 -2154.328777 15.8921 BFGS: 758 16:06:40 -2155.966284 15.3270 BFGS: 759 16:06:40 -2157.556590 14.7838 BFGS: 760 16:06:41 -2159.103137 14.2235 BFGS: 761 16:06:41 -2160.592819 13.6734 BFGS: 762 16:06:41 -2162.027498 13.5088 BFGS: 763 16:06:41 -2163.397415 13.3486 BFGS: 764 16:06:42 -2164.703427 13.1977 BFGS: 765 16:06:42 -2165.939632 13.0068 BFGS: 766 16:06:42 -2167.101754 12.8150 BFGS: 767 16:06:42 -2168.183379 12.5987 BFGS: 768 16:06:43 -2169.191994 12.6240 BFGS: 769 16:06:43 -2170.139403 12.6021 BFGS: 770 16:06:43 -2171.037288 12.5694 BFGS: 771 16:06:43 -2171.898014 12.4763 BFGS: 772 16:06:43 -2172.731767 12.3695 BFGS: 773 16:06:43 -2173.547331 12.2331 BFGS: 774 16:06:43 -2174.350302 12.0764 BFGS: 775 16:06:43 -2175.146510 11.9145 BFGS: 776 16:06:44 -2175.937606 11.7408 BFGS: 777 16:06:44 -2176.727430 11.5699 BFGS: 778 16:06:44 -2177.515218 11.4002 BFGS: 779 16:06:44 -2178.303390 11.2379 BFGS: 780 16:06:44 -2179.089821 11.0980 BFGS: 781 16:06:44 -2179.875897 10.9559 BFGS: 782 16:06:44 -2180.659504 10.8760 BFGS: 783 16:06:44 -2181.441742 10.7860 BFGS: 784 16:06:44 -2182.220568 10.7328 BFGS: 785 16:06:45 -2182.997069 10.6482 BFGS: 786 16:06:45 -2183.769955 10.5912 BFGS: 787 16:06:45 -2184.539723 10.5619 BFGS: 788 16:06:45 -2185.306744 10.5466 BFGS: 789 16:06:45 -2186.071202 10.6460 BFGS: 790 16:06:45 -2186.833892 10.7003 BFGS: 791 16:06:45 -2187.594503 10.7537 BFGS: 792 16:06:45 -2188.354828 10.7636 BFGS: 793 16:06:45 -2189.113521 10.7557 BFGS: 794 16:06:46 -2189.873619 10.7080 BFGS: 795 16:06:46 -2190.632952 10.6239 BFGS: 796 16:06:46 -2191.395258 10.5053 BFGS: 797 16:06:46 -2192.158630 10.7296 BFGS: 798 16:06:46 -2192.926871 11.0456 BFGS: 799 16:06:46 -2193.698625 11.3385 BFGS: 800 16:06:46 -2194.478176 11.6103 BFGS: 801 16:06:46 -2195.263773 11.8606 BFGS: 802 16:06:46 -2196.060564 12.0889 BFGS: 803 16:06:46 -2196.867303 12.2932 BFGS: 804 16:06:47 -2197.689209 12.4746 BFGS: 805 16:06:47 -2198.524966 12.6334 BFGS: 806 16:06:47 -2199.379613 12.7607 BFGS: 807 16:06:47 -2200.250304 12.8749 BFGS: 808 16:06:47 -2201.142193 12.9576 BFGS: 809 16:06:47 -2202.052125 13.0260 BFGS: 810 16:06:47 -2202.984827 13.0617 BFGS: 811 16:06:48 -2203.937821 13.0903 BFGS: 812 16:06:48 -2204.885623 13.0769 BFGS: 813 16:06:48 -2205.821780 13.0787 BFGS: 814 16:06:48 -2206.740887 13.0226 BFGS: 815 16:06:49 -2207.651994 13.0163 BFGS: 816 16:06:49 -2208.547077 12.9225 BFGS: 817 16:06:49 -2209.436588 12.9085 BFGS: 818 16:06:50 -2210.313714 12.8001 BFGS: 819 16:06:50 -2211.186786 12.7690 BFGS: 820 16:06:50 -2212.054977 12.6699 BFGS: 821 16:06:50 -2212.919678 12.6130 BFGS: 822 16:06:51 -2213.785478 12.5242 BFGS: 823 16:06:51 -2214.647548 12.4533 BFGS: 824 16:06:51 -2215.514200 12.3704 BFGS: 825 16:06:51 -2216.376484 12.2859 BFGS: 826 16:06:52 -2217.244688 12.2136 BFGS: 827 16:06:52 -2218.108774 12.1100 BFGS: 828 16:06:52 -2218.979010 12.0538 BFGS: 829 16:06:52 -2219.846700 11.9365 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-2482.724761 0.0143 BFGS: 1923 16:09:22 -2482.724761 0.0146 BFGS: 1924 16:09:22 -2482.724761 0.0148 BFGS: 1925 16:09:23 -2482.724761 0.0149 BFGS: 1926 16:09:23 -2482.724761 0.0149 BFGS: 1927 16:09:23 -2482.724761 0.0148 BFGS: 1928 16:09:23 -2482.724762 0.0148 BFGS: 1929 16:09:23 -2482.724762 0.0147 BFGS: 1930 16:09:23 -2482.724762 0.0147 BFGS: 1931 16:09:23 -2482.724762 0.0148 BFGS: 1932 16:09:23 -2482.724763 0.0150 BFGS: 1933 16:09:23 -2482.724764 0.0152 BFGS: 1934 16:09:23 -2482.724766 0.0152 BFGS: 1935 16:09:24 -2482.724770 0.0143 BFGS: 1936 16:09:24 -2482.724776 0.0124 BFGS: 1937 16:09:24 -2482.724781 0.0074 BFGS: 1938 16:09:24 -2482.724784 0.0049 BFGS: 1939 16:09:24 -2482.724785 0.0034 BFGS: 1940 16:09:24 -2482.724786 0.0023 BFGS: 1941 16:09:24 -2482.724787 0.0013 BFGS: 1942 16:09:25 -2482.724787 0.0010 BFGS: 1943 16:09:25 -2482.724787 0.0005 BFGS: 1944 16:09:25 -2482.724787 0.0003 BFGS: 1945 16:09:25 -2482.724787 0.0002 BFGS: 1946 16:09:25 -2482.724787 0.0001 BFGS: 1947 16:09:25 -2482.724787 0.0001 BFGS: 1948 16:09:25 -2482.724787 0.0000 BFGS: 1949 16:09:25 -2482.724787 0.0000 BFGS: 1950 16:09:26 -2482.724787 0.0000 BFGS: 1951 16:09:26 -2482.724787 0.0000 BFGS: 1952 16:09:26 -2482.724787 0.0000 BFGS: 1953 16:09:26 -2482.724787 0.0000 BFGS: 1954 16:09:26 -2482.724787 0.0000 BFGS: 1955 16:09:26 -2482.724787 0.0000 BFGS: 1956 16:09:27 -2482.724787 0.0000 BFGS: 1957 16:09:27 -2482.724787 0.0000 BFGS: 1958 16:09:27 -2482.724787 0.0000 BFGS: 1959 16:09:27 -2482.724787 0.0000 BFGS: 1960 16:09:27 -2482.724787 0.0000 BFGS: 1961 16:09:27 -2482.724787 0.0000 BFGS: 1962 16:09:27 -2482.724787 0.0000 BFGS: 1963 16:09:27 -2482.724787 0.0000 BFGS: 1964 16:09:27 -2482.724787 0.0000 BFGS: 1965 16:09:27 -2482.724787 0.0000 BFGS: 1966 16:09:28 -2482.724787 0.0000 BFGS: 1967 16:09:28 -2482.724787 0.0000 BFGS: 1968 16:09:28 -2482.724787 0.0000 BFGS: 1969 16:09:28 -2482.724787 0.0000 BFGS: 1970 16:09:28 -2482.724787 0.0000 BFGS: 1971 16:09:28 -2482.724787 0.0000 BFGS: 1972 16:09:28 -2482.724787 0.0000 BFGS: 1973 16:09:29 -2482.724787 0.0000 BFGS: 1974 16:09:29 -2482.724787 0.0000 BFGS: 1975 16:09:29 -2482.724787 0.0000 BFGS: 1976 16:09:29 -2482.724787 0.0000 BFGS: 1977 16:09:29 -2482.724787 0.0000 Minimization converged after 1977 steps. Maximum force component: 1.3361634906795476e-08 eV/Angstrom Maximum stress component: 2.0263937737356987e-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', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.52553158e-01 7.50551424e-01 9.33002048e-01] [4.47446842e-01 2.49448576e-01 6.69979521e-02] [9.53534654e-01 9.16432932e-01 8.30407065e-01] [4.64653456e-02 8.35670679e-02 1.69592935e-01] [9.74611649e-01 5.25859542e-01 3.10908803e-01] [2.53883510e-02 4.74140458e-01 6.89091197e-01] [1.47503482e-01 1.93433230e-01 9.77783572e-01] [8.52496518e-01 8.06566770e-01 2.22164276e-02] [6.34245352e-01 8.04209637e-01 5.67338893e-01] [3.65754648e-01 1.95790363e-01 4.32661107e-01] [9.56149041e-01 1.40933441e-05 3.81122833e-01] [4.38509588e-02 9.99985907e-01 6.18877167e-01] [9.17543332e-01 3.44645938e-01 8.55162318e-01] [8.24566683e-02 6.55354062e-01 1.44837682e-01] [6.96593901e-01 1.64008726e-01 2.94964635e-01] [3.03406099e-01 8.35991274e-01 7.05035365e-01] [5.39503054e-01 5.93182392e-01 3.72715729e-01] [4.60496946e-01 4.06817608e-01 6.27284271e-01] [2.25180066e-01 4.38242997e-01 9.33276596e-01] [7.74819934e-01 5.61757003e-01 6.67234038e-02] [3.66031996e-01 8.97101219e-01 4.05210463e-01] [6.33968004e-01 1.02898781e-01 5.94789537e-01] [5.21698747e-01 9.16632181e-03 8.42830097e-01] [4.78301253e-01 9.90833678e-01 1.57169903e-01] [2.17234793e-02 7.27619753e-01 5.23375799e-01] [9.78276521e-01 2.72380247e-01 4.76624201e-01] [8.88961568e-01 6.76587678e-01 4.68575930e-01] [1.11038432e-01 3.23412322e-01 5.31424070e-01] [1.78384048e-01 3.54830298e-01 2.53530589e-01] [8.21615952e-01 6.45169702e-01 7.46469411e-01] [7.18916113e-03 7.69840181e-01 6.74235085e-01] [9.92810839e-01 2.30159819e-01 3.25764915e-01] [7.48288736e-02 7.27553792e-01 8.02485957e-01] [9.25171126e-01 2.72446208e-01 1.97514043e-01] [9.52469877e-01 1.64677120e-01 5.50232738e-01] [4.75301234e-02 8.35322880e-01 4.49767262e-01] [8.04231245e-01 8.42120929e-01 7.04387683e-01] [1.95768755e-01 1.57879071e-01 2.95612317e-01] [7.49553376e-01 2.84153452e-01 9.97588268e-01] [2.50446624e-01 7.15846548e-01 2.41173204e-03] [9.67703420e-01 2.92326365e-01 6.31646738e-01] [3.22965796e-02 7.07673635e-01 3.68353262e-01] [1.96751179e-01 7.21327897e-01 4.34213250e-01] [8.03248821e-01 2.78672103e-01 5.65786750e-01] [3.04561426e-01 2.35688908e-01 2.51125765e-01] [6.95438574e-01 7.64311092e-01 7.48874235e-01] [1.64325061e-02 6.01352253e-01 5.46480116e-01] [9.83567494e-01 3.98647747e-01 4.53519884e-01] [8.73031505e-01 7.58039573e-01 7.94594765e-01] [1.26968495e-01 2.41960427e-01 2.05405235e-01] [9.90415196e-01 3.50632781e-01 3.01457690e-01] [9.58480397e-03 6.49367219e-01 6.98542310e-01] [8.76424298e-01 8.04997879e-01 4.61451871e-01] [1.23575702e-01 1.95002121e-01 5.38548129e-01] [2.30936983e-01 9.76659378e-02 5.99958114e-01] [7.69063017e-01 9.02334062e-01 4.00041886e-01] [8.81051915e-01 2.03607902e-01 6.76016185e-02] [1.18948085e-01 7.96392098e-01 9.32398382e-01] [1.92141195e-02 5.15228313e-02 9.68187472e-01] [9.80785881e-01 9.48477169e-01 3.18125283e-02] [1.37282394e-01 6.07259555e-01 4.21133829e-01] [8.62717606e-01 3.92740445e-01 5.78866171e-01] [1.32655176e-01 2.87818816e-01 3.70281668e-01] [8.67344824e-01 7.12181184e-01 6.29718332e-01] [4.50307337e-01 5.28137714e-01 7.29651709e-02] [5.49692663e-01 4.71862286e-01 9.27034829e-01] [1.44339524e-01 1.70444664e-02 8.27020011e-01] [8.55660476e-01 9.82955534e-01 1.72979989e-01] [2.30743373e-01 6.38369425e-01 2.97498873e-01] [7.69256627e-01 3.61630575e-01 7.02501127e-01] [8.71119632e-01 1.90799653e-01 4.27197167e-01] [1.28880368e-01 8.09200347e-01 5.72802833e-01] [1.04828601e-01 6.71379352e-01 9.28926968e-01] [8.95171399e-01 3.28620648e-01 7.10730315e-02] [3.93400601e-02 1.78511526e-01 6.77566669e-01] [9.60659940e-01 8.21488474e-01 3.22433331e-01] [1.60572846e-01 7.72260630e-01 3.08758403e-01] [8.39427154e-01 2.27739370e-01 6.91241597e-01] [4.24423631e-01 3.12701030e-01 2.89657329e-01] [5.75576369e-01 6.87298970e-01 7.10342671e-01] [9.57718791e-01 6.48079112e-01 8.48135187e-01] [4.22812093e-02 3.51920888e-01 1.51864813e-01] [4.34831503e-01 6.05974920e-01 9.67071927e-01] [5.65168497e-01 3.94025080e-01 3.29280733e-02] [7.43691102e-02 1.40548974e-01 4.10387299e-01] [9.25630890e-01 8.59451026e-01 5.89612701e-01] [1.68681990e-01 1.16216960e-01 7.57557780e-01] [8.31318010e-01 8.83783040e-01 2.42442220e-01] [8.96801689e-01 1.41422197e-01 8.44471095e-01] [1.03198311e-01 8.58577803e-01 1.55528905e-01] [2.16861533e-01 4.34325015e-01 4.39900123e-01] [7.83138467e-01 5.65674985e-01 5.60099877e-01] [7.73021478e-01 7.39473028e-01 3.05800674e-01] [2.26978522e-01 2.60526972e-01 6.94199326e-01] [6.14630973e-01 2.95118751e-01 8.39551266e-01] [3.85369027e-01 7.04881249e-01 1.60448734e-01] [7.59744613e-01 3.61768378e-01 4.10411252e-01] [2.40255387e-01 6.38231622e-01 5.89588748e-01] [3.42570698e-01 6.51863489e-01 8.04828263e-01] [6.57429302e-01 3.48136511e-01 1.95171737e-01] [2.47083657e-01 9.17734974e-01 9.60912915e-01] [7.52916343e-01 8.22650259e-02 3.90870847e-02] [3.24851456e-01 4.64213828e-01 2.12494848e-01] [6.75148544e-01 5.35786172e-01 7.87505152e-01]] cellpar = Cell([[6.599460470905554, 1.188513025710963, -0.055905746977981216], [0.9929667535270537, 9.986512636256617, -1.5636328005266145], [1.3656810224671603, -0.34102062654226806, 8.546064275579292]]) forces = [[-7.48766917e-10 4.59437562e-09 -2.72005729e-09] [ 7.48766917e-10 -4.59437562e-09 2.72005729e-09] [ 2.34026630e-09 3.78738300e-09 7.67930745e-09] [-2.34026630e-09 -3.78738300e-09 -7.67930745e-09] [ 5.37535375e-10 -8.67967812e-10 6.90033407e-10] [-5.37535375e-10 8.67967812e-10 -6.90033407e-10] [-9.73744413e-09 1.05374159e-08 5.21258010e-09] [ 9.73744413e-09 -1.05374159e-08 -5.21258010e-09] [-1.16998484e-09 3.02267167e-09 -2.17730020e-09] [ 1.16998484e-09 -3.02267167e-09 2.17730020e-09] [ 2.09829369e-10 1.77269788e-09 -1.56341753e-09] [-2.09829369e-10 -1.77269788e-09 1.56341753e-09] [-9.32647103e-10 -1.70302441e-11 -7.17431518e-10] [ 9.32647103e-10 1.70302441e-11 7.17431518e-10] [ 2.86074589e-09 1.52149186e-09 -1.92616933e-09] [-2.86074589e-09 -1.52149186e-09 1.92616933e-09] [ 2.46696009e-09 4.44220697e-09 -9.84809448e-10] [-2.46696009e-09 -4.44220697e-09 9.84809448e-10] [ 2.03615737e-09 1.86343134e-09 -3.61947418e-09] [-2.03615737e-09 -1.86343134e-09 3.61947418e-09] [-1.76595675e-09 1.98603750e-09 -4.27509719e-09] [ 1.76595675e-09 -1.98603750e-09 4.27509719e-09] [ 5.21760202e-09 -4.61275191e-09 -2.32018614e-09] [-5.21760202e-09 4.61275191e-09 2.32018614e-09] [-5.55016051e-09 3.31318183e-09 1.33616349e-08] [ 5.55016051e-09 -3.31318183e-09 -1.33616349e-08] [-5.32557247e-09 4.78287568e-09 -1.94441090e-09] [ 5.32557247e-09 -4.78287568e-09 1.94441090e-09] [ 1.34780163e-09 2.25357890e-09 -2.67489777e-09] [-1.34780163e-09 -2.25357890e-09 2.67489777e-09] [ 6.42795399e-10 -6.43188947e-09 -4.12040469e-09] [-6.42795399e-10 6.43188947e-09 4.12040469e-09] [ 1.63189401e-09 6.37520205e-09 8.78088069e-09] [-1.63189401e-09 -6.37520205e-09 -8.78088069e-09] [-1.91179170e-09 4.39472053e-09 8.32501886e-09] [ 1.91179170e-09 -4.39472053e-09 -8.32501886e-09] [ 1.03075925e-08 -5.11989174e-09 -2.31811912e-09] [-1.03075925e-08 5.11989174e-09 2.31811912e-09] [ 2.64542288e-09 3.01441804e-10 2.19274216e-09] [-2.64542288e-09 -3.01441804e-10 -2.19274216e-09] [ 3.44399013e-09 -1.31170805e-09 9.30912971e-09] [-3.44399013e-09 1.31170805e-09 -9.30912971e-09] [ 4.67875687e-09 -5.07556749e-09 3.45074454e-09] [-4.67875687e-09 5.07556749e-09 -3.45074454e-09] [ 4.89479026e-09 -2.64490820e-09 -1.57580714e-09] [-4.89479026e-09 2.64490820e-09 1.57580714e-09] [-5.79993623e-09 4.17573697e-09 1.05401965e-09] [ 5.79993623e-09 -4.17573697e-09 -1.05401965e-09] [-4.70364743e-09 -7.06825967e-09 -3.48964805e-09] [ 4.70364743e-09 7.06825967e-09 3.48964805e-09] [-5.28503751e-09 -6.10532195e-09 -7.42067351e-09] [ 5.28503751e-09 6.10532195e-09 7.42067351e-09] [-3.50961926e-10 1.35890941e-10 -5.91603338e-09] [ 3.50961926e-10 -1.35890941e-10 5.91603338e-09] [ 3.19079045e-09 9.18882068e-10 8.82513464e-10] [-3.19079045e-09 -9.18882068e-10 -8.82513464e-10] [ 2.37648919e-09 -2.91289642e-09 1.51809909e-09] [-2.37648919e-09 2.91289642e-09 -1.51809909e-09] [ 3.94964213e-10 4.30257977e-09 6.35803115e-10] [-3.94964213e-10 -4.30257977e-09 -6.35803115e-10] [ 1.48034403e-09 5.78853026e-09 -3.66949037e-09] [-1.48034403e-09 -5.78853026e-09 3.66949037e-09] [-2.41226447e-09 2.26161696e-09 3.81389399e-09] [ 2.41226447e-09 -2.26161696e-09 -3.81389399e-09] [ 8.15466959e-10 6.23600237e-09 -6.67600225e-09] [-8.15466959e-10 -6.23600237e-09 6.67600225e-09] [ 1.89450618e-09 1.14543449e-09 -8.55167908e-11] [-1.89450618e-09 -1.14543449e-09 8.55167908e-11] [-3.25891213e-09 4.90702246e-09 6.08976063e-10] [ 3.25891213e-09 -4.90702246e-09 -6.08976063e-10] [ 1.58284897e-09 2.75398971e-09 2.73134566e-09] [-1.58284897e-09 -2.75398971e-09 -2.73134566e-09] [ 8.58798214e-10 2.39606197e-10 1.18677822e-09] [-8.58798214e-10 -2.39606197e-10 -1.18677822e-09] [-3.05126828e-09 -1.82099221e-09 -9.82589855e-09] [ 3.05126828e-09 1.82099221e-09 9.82589855e-09] [ 5.30375755e-09 -2.14896433e-09 -6.56150213e-10] [-5.30375755e-09 2.14896433e-09 6.56150213e-10] [-2.85589293e-10 -4.67771529e-09 -3.13325943e-09] [ 2.85589293e-10 4.67771529e-09 3.13325943e-09] [-3.54559206e-09 3.43174291e-10 -6.39630700e-09] [ 3.54559206e-09 -3.43174291e-10 6.39630700e-09] [-2.56551821e-09 1.43544181e-09 2.95401954e-09] [ 2.56551821e-09 -1.43544181e-09 -2.95401954e-09] [ 2.00402794e-09 4.43237661e-09 1.52480805e-09] [-2.00402794e-09 -4.43237661e-09 -1.52480805e-09] [-3.01819788e-09 -2.32536464e-09 5.27733658e-09] [ 3.01819788e-09 2.32536464e-09 -5.27733658e-09] [ 2.22053447e-09 1.29886781e-10 -1.21710801e-10] [-2.22053447e-09 -1.29886781e-10 1.21710801e-10] [ 8.05580248e-10 4.31969355e-09 3.66261955e-09] [-8.05580248e-10 -4.31969355e-09 -3.66261955e-09] [ 1.45399990e-09 2.33709873e-09 8.39077554e-10] [-1.45399990e-09 -2.33709873e-09 -8.39077554e-10] [ 2.62205293e-09 -3.80370724e-09 1.09367825e-09] [-2.62205293e-09 3.80370724e-09 -1.09367825e-09] [-1.63337994e-09 -7.02215136e-09 -5.81238660e-09] [ 1.63337994e-09 7.02215136e-09 5.81238660e-09] [ 1.69409124e-09 -1.60326216e-09 -4.97258384e-09] [-1.69409124e-09 1.60326216e-09 4.97258384e-09] [ 5.82221914e-09 -2.46515693e-09 9.63383916e-10] [-5.82221914e-09 2.46515693e-09 -9.63383916e-10] [ 8.24753907e-09 -4.03770216e-09 -2.20236384e-09] [-8.24753907e-09 4.03770216e-09 2.20236384e-09]] stress = [-1.03568791e-10 -2.02639377e-10 -2.03604593e-11 4.14530415e-11 -2.75663239e-11 -4.49697337e-12] energy per atom = -23.87235371926164 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0