element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a 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', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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', 'Si', 'Si'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 19:35:12 -1035.394626 2.330015 BFGS: 1 19:35:13 -1037.774223 1.086814 BFGS: 2 19:35:14 -1038.405140 0.552268 BFGS: 3 19:35:14 -1038.419319 0.527610 BFGS: 4 19:35:15 -1038.466973 0.424093 BFGS: 5 19:35:15 -1038.479505 0.387118 BFGS: 6 19:35:16 -1038.491480 0.364266 BFGS: 7 19:35:17 -1038.515227 0.341201 BFGS: 8 19:35:18 -1038.535534 0.321739 BFGS: 9 19:35:19 -1038.556902 0.304580 BFGS: 10 19:35:20 -1038.579346 0.288756 BFGS: 11 19:35:21 -1038.601506 0.273742 BFGS: 12 19:35:23 -1038.622913 0.259172 BFGS: 13 19:35:24 -1038.642638 0.244777 BFGS: 14 19:35:25 -1038.660892 0.230366 BFGS: 15 19:35:26 -1038.679894 0.215852 BFGS: 16 19:35:27 -1038.696815 0.200993 BFGS: 17 19:35:28 -1038.711165 0.185633 BFGS: 18 19:35:29 -1038.721929 0.169610 BFGS: 19 19:35:31 -1038.731128 0.152893 BFGS: 20 19:35:32 -1038.739149 0.135333 BFGS: 21 19:35:33 -1038.746619 0.116717 BFGS: 22 19:35:34 -1038.752843 0.110411 BFGS: 23 19:35:35 -1038.758215 0.125529 BFGS: 24 19:35:36 -1038.762454 0.139185 BFGS: 25 19:35:37 -1038.768386 0.149590 BFGS: 26 19:35:37 -1038.777296 0.152763 BFGS: 27 19:35:38 -1038.788787 0.139810 BFGS: 28 19:35:39 -1038.800582 0.135555 BFGS: 29 19:35:41 -1038.817529 0.150410 BFGS: 30 19:35:43 -1038.839479 0.171437 BFGS: 31 19:35:44 -1038.864637 0.189997 BFGS: 32 19:35:45 -1038.886844 0.188740 BFGS: 33 19:35:46 -1038.907058 0.176827 BFGS: 34 19:35:48 -1038.925028 0.159575 BFGS: 35 19:35:49 -1038.938647 0.156224 BFGS: 36 19:35:50 -1038.950439 0.162702 BFGS: 37 19:35:51 -1038.959804 0.166722 BFGS: 38 19:35:53 -1038.966140 0.168778 BFGS: 39 19:35:54 -1038.972572 0.169161 BFGS: 40 19:35:55 -1038.978333 0.168173 BFGS: 41 19:35:57 -1038.989852 0.166051 BFGS: 42 19:35:58 -1039.006041 0.165609 BFGS: 43 19:35:59 -1039.025278 0.164827 BFGS: 44 19:36:00 -1039.045965 0.179819 BFGS: 45 19:36:00 -1039.067723 0.204193 BFGS: 46 19:36:01 -1039.089102 0.222569 BFGS: 47 19:36:02 -1039.108135 0.234640 BFGS: 48 19:36:02 -1039.128219 0.242187 BFGS: 49 19:36:03 -1039.145528 0.247143 BFGS: 50 19:36:04 -1039.164887 0.246870 BFGS: 51 19:36:04 -1039.182052 0.247764 BFGS: 52 19:36:05 -1039.199785 0.243436 BFGS: 53 19:36:05 -1039.217448 0.239865 BFGS: 54 19:36:06 -1039.234930 0.233417 BFGS: 55 19:36:06 -1039.253457 0.226756 BFGS: 56 19:36:07 -1039.272295 0.218629 BFGS: 57 19:36:07 -1039.291688 0.217642 BFGS: 58 19:36:09 -1039.309883 0.216108 BFGS: 59 19:36:09 -1039.328361 0.213437 BFGS: 60 19:36:10 -1039.346456 0.208926 BFGS: 61 19:36:11 -1039.365511 0.206626 BFGS: 62 19:36:11 -1039.384443 0.205371 BFGS: 63 19:36:13 -1039.405496 0.202214 BFGS: 64 19:36:13 -1039.424560 0.197197 BFGS: 65 19:36:14 -1039.442891 0.190128 BFGS: 66 19:36:15 -1039.460025 0.181144 BFGS: 67 19:36:16 -1039.475994 0.173160 BFGS: 68 19:36:16 -1039.490917 0.166286 BFGS: 69 19:36:17 -1039.503761 0.155942 BFGS: 70 19:36:17 -1039.515793 0.143457 BFGS: 71 19:36:18 -1039.525984 0.125375 BFGS: 72 19:36:18 -1039.534651 0.102520 BFGS: 73 19:36:19 -1039.540334 0.073274 BFGS: 74 19:36:19 -1039.542269 0.062148 BFGS: 75 19:36:20 -1039.545932 0.050192 BFGS: 76 19:36:21 -1039.545013 0.051249 BFGS: 77 19:36:21 -1039.544678 0.047612 BFGS: 78 19:36:22 -1039.545809 0.038050 BFGS: 79 19:36:23 -1039.547548 0.024110 BFGS: 80 19:36:23 -1039.551055 0.020984 BFGS: 81 19:36:24 -1039.551630 0.017190 BFGS: 82 19:36:25 -1039.551910 0.016036 BFGS: 83 19:36:26 -1039.552391 0.012322 BFGS: 84 19:36:27 -1039.552653 0.013848 BFGS: 85 19:36:27 -1039.552329 0.011952 BFGS: 86 19:36:27 -1039.552279 0.009434 BFGS: 87 19:36:27 -1039.552463 0.008038 BFGS: 88 19:36:28 -1039.552639 0.005837 BFGS: 89 19:36:28 -1039.552661 0.005355 BFGS: 90 19:36:28 -1039.552670 0.004620 BFGS: 91 19:36:29 -1039.552669 0.004354 BFGS: 92 19:36:29 -1039.552671 0.003818 BFGS: 93 19:36:29 -1039.552392 0.004630 BFGS: 94 19:36:29 -1039.552373 0.004127 BFGS: 95 19:36:30 -1039.552487 0.002790 BFGS: 96 19:36:30 -1039.552473 0.002449 BFGS: 97 19:36:31 -1039.553163 0.002285 BFGS: 98 19:36:32 -1039.553167 0.002282 BFGS: 99 19:36:33 -1039.553160 0.002489 BFGS: 100 19:36:33 -1039.553163 0.002197 BFGS: 101 19:36:35 -1039.553166 0.001631 BFGS: 102 19:36:35 -1039.553174 0.001209 BFGS: 103 19:36:36 -1039.553178 0.000837 BFGS: 104 19:36:37 -1039.553173 0.000730 BFGS: 105 19:36:39 -1039.553166 0.000820 BFGS: 106 19:36:40 -1039.553173 0.000810 BFGS: 107 19:36:41 -1039.553174 0.000708 BFGS: 108 19:36:42 -1039.553172 0.000643 BFGS: 109 19:36:43 -1039.553161 0.000671 BFGS: 110 19:36:45 -1039.553023 0.000721 BFGS: 111 19:36:47 -1039.553031 0.000636 BFGS: 112 19:36:47 -1039.553020 0.000744 BFGS: 113 19:36:49 -1039.553023 0.000867 BFGS: 114 19:36:50 -1039.553026 0.000842 BFGS: 115 19:36:52 -1039.553162 0.000590 BFGS: 116 19:36:53 -1039.553160 0.000416 BFGS: 117 19:36:53 -1039.553164 0.000405 BFGS: 118 19:36:54 -1039.553025 0.000392 BFGS: 119 19:36:55 -1039.553026 0.000376 BFGS: 120 19:36:56 -1039.553014 0.000365 BFGS: 121 19:36:57 -1039.553016 0.000375 BFGS: 122 19:36:58 -1039.553155 0.000404 BFGS: 123 19:36:58 -1039.553158 0.000464 BFGS: 124 19:36:59 -1039.553158 0.000425 BFGS: 125 19:37:00 -1039.553155 0.000358 BFGS: 126 19:37:01 -1039.553156 0.000341 BFGS: 127 19:37:01 -1039.553157 0.000363 BFGS: 128 19:37:02 -1039.553296 0.000347 BFGS: 129 19:37:02 -1039.553433 0.000478 BFGS: 130 19:37:03 -1039.553434 0.000545 BFGS: 131 19:37:03 -1039.553572 0.000490 BFGS: 132 19:37:04 -1039.553566 0.000325 BFGS: 133 19:37:04 -1039.553573 0.000276 BFGS: 134 19:37:04 -1039.553575 0.000309 BFGS: 135 19:37:05 -1039.553571 0.000312 BFGS: 136 19:37:05 -1039.553570 0.000381 BFGS: 137 19:37:05 -1039.553576 0.000374 BFGS: 138 19:37:06 -1039.553567 0.000335 BFGS: 139 19:37:06 -1039.553571 0.000229 BFGS: 140 19:37:06 -1039.553566 0.000277 BFGS: 141 19:37:07 -1039.553568 0.000236 BFGS: 142 19:37:07 -1039.553570 0.000251 BFGS: 143 19:37:08 -1039.553571 0.000237 BFGS: 144 19:37:09 -1039.553566 0.000208 BFGS: 145 19:37:10 -1039.553580 0.000179 BFGS: 146 19:37:10 -1039.553571 0.000183 BFGS: 147 19:37:11 -1039.553571 0.000182 BFGS: 148 19:37:11 -1039.553568 0.000178 BFGS: 149 19:37:12 -1039.553567 0.000171 BFGS: 150 19:37:12 -1039.553568 0.000161 BFGS: 151 19:37:12 -1039.553569 0.000190 BFGS: 152 19:37:12 -1039.553571 0.000186 BFGS: 153 19:37:13 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BFGS: 9840 20:47:19 -1039.553577 0.000001 BFGS: 9841 20:47:20 -1039.553579 0.000001 BFGS: 9842 20:47:20 -1039.553574 0.000001 BFGS: 9843 20:47:21 -1039.553580 0.000001 BFGS: 9844 20:47:21 -1039.553576 0.000001 BFGS: 9845 20:47:21 -1039.553579 0.000000 BFGS: 9846 20:47:22 -1039.553576 0.000001 BFGS: 9847 20:47:23 -1039.553578 0.000000 BFGS: 9848 20:47:23 -1039.553575 0.000001 BFGS: 9849 20:47:24 -1039.553579 0.000001 BFGS: 9850 20:47:24 -1039.553578 0.000001 BFGS: 9851 20:47:25 -1039.553578 0.000001 BFGS: 9852 20:47:25 -1039.553577 0.000001 BFGS: 9853 20:47:25 -1039.553577 0.000001 BFGS: 9854 20:47:26 -1039.553578 0.000001 BFGS: 9855 20:47:26 -1039.553576 0.000001 BFGS: 9856 20:47:26 -1039.553579 0.000000 BFGS: 9857 20:47:27 -1039.553576 0.000001 BFGS: 9858 20:47:27 -1039.553579 0.000000 BFGS: 9859 20:47:27 -1039.553578 0.000001 BFGS: 9860 20:47:27 -1039.553578 0.000000 BFGS: 9861 20:47:28 -1039.553573 0.000001 BFGS: 9862 20:47:28 -1039.553580 0.000000 BFGS: 9863 20:47:28 -1039.553577 0.000001 BFGS: 9864 20:47:28 -1039.553578 0.000000 BFGS: 9865 20:47:29 -1039.553576 0.000001 BFGS: 9866 20:47:29 -1039.553579 0.000001 BFGS: 9867 20:47:29 -1039.553576 0.000001 BFGS: 9868 20:47:30 -1039.553580 0.000001 BFGS: 9869 20:47:30 -1039.553577 0.000001 BFGS: 9870 20:47:30 -1039.553579 0.000000 BFGS: 9871 20:47:30 -1039.553575 0.000001 BFGS: 9872 20:47:30 -1039.553580 0.000000 BFGS: 9873 20:47:30 -1039.553575 0.000001 BFGS: 9874 20:47:30 -1039.553578 0.000000 BFGS: 9875 20:47:31 -1039.553577 0.000001 BFGS: 9876 20:47:31 -1039.553579 0.000000 BFGS: 9877 20:47:31 -1039.553578 0.000001 BFGS: 9878 20:47:31 -1039.553576 0.000001 BFGS: 9879 20:47:31 -1039.553579 0.000001 BFGS: 9880 20:47:31 -1039.553576 0.000001 BFGS: 9881 20:47:31 -1039.553578 0.000001 BFGS: 9882 20:47:31 -1039.553576 0.000001 BFGS: 9883 20:47:31 -1039.553579 0.000001 BFGS: 9884 20:47:31 -1039.553576 0.000001 BFGS: 9885 20:47:31 -1039.553578 0.000001 BFGS: 9886 20:47:32 -1039.553577 0.000001 BFGS: 9887 20:47:32 -1039.553578 0.000001 BFGS: 9888 20:47:32 -1039.553576 0.000001 BFGS: 9889 20:47:32 -1039.553578 0.000001 BFGS: 9890 20:47:32 -1039.553577 0.000000 BFGS: 9891 20:47:32 -1039.553577 0.000001 BFGS: 9892 20:47:32 -1039.553578 0.000000 BFGS: 9893 20:47:32 -1039.553578 0.000000 BFGS: 9894 20:47:32 -1039.553576 0.000001 BFGS: 9895 20:47:32 -1039.553581 0.000001 BFGS: 9896 20:47:33 -1039.553575 0.000001 BFGS: 9897 20:47:33 -1039.553579 0.000000 BFGS: 9898 20:47:33 -1039.553576 0.000001 BFGS: 9899 20:47:33 -1039.553578 0.000001 BFGS: 9900 20:47:33 -1039.553576 0.000001 BFGS: 9901 20:47:34 -1039.553579 0.000001 BFGS: 9902 20:47:34 -1039.553577 0.000000 BFGS: 9903 20:47:34 -1039.553578 0.000001 BFGS: 9904 20:47:34 -1039.553575 0.000001 BFGS: 9905 20:47:35 -1039.553578 0.000001 BFGS: 9906 20:47:35 -1039.553577 0.000001 BFGS: 9907 20:47:35 -1039.553579 0.000001 BFGS: 9908 20:47:35 -1039.553575 0.000001 BFGS: 9909 20:47:36 -1039.553579 0.000001 BFGS: 9910 20:47:36 -1039.553577 0.000001 BFGS: 9911 20:47:36 -1039.553578 0.000000 BFGS: 9912 20:47:36 -1039.553577 0.000000 BFGS: 9913 20:47:37 -1039.553576 0.000001 BFGS: 9914 20:47:37 -1039.553577 0.000001 BFGS: 9915 20:47:37 -1039.553579 0.000000 BFGS: 9916 20:47:37 -1039.553577 0.000001 BFGS: 9917 20:47:38 -1039.553579 0.000000 BFGS: 9918 20:47:38 -1039.553575 0.000001 BFGS: 9919 20:47:39 -1039.553578 0.000000 BFGS: 9920 20:47:39 -1039.553577 0.000001 BFGS: 9921 20:47:39 -1039.553578 0.000001 BFGS: 9922 20:47:40 -1039.553577 0.000000 BFGS: 9923 20:47:40 -1039.553578 0.000001 BFGS: 9924 20:47:40 -1039.553575 0.000001 BFGS: 9925 20:47:41 -1039.553580 0.000001 BFGS: 9926 20:47:42 -1039.553576 0.000001 BFGS: 9927 20:47:42 -1039.553580 0.000000 BFGS: 9928 20:47:43 -1039.553576 0.000001 BFGS: 9929 20:47:43 -1039.553577 0.000001 BFGS: 9930 20:47:45 -1039.553576 0.000001 BFGS: 9931 20:47:46 -1039.553579 0.000001 BFGS: 9932 20:47:47 -1039.553576 0.000001 BFGS: 9933 20:47:48 -1039.553578 0.000001 BFGS: 9934 20:47:49 -1039.553576 0.000001 BFGS: 9935 20:47:50 -1039.553579 0.000000 BFGS: 9936 20:47:51 -1039.553577 0.000001 BFGS: 9937 20:47:52 -1039.553577 0.000001 BFGS: 9938 20:47:53 -1039.553576 0.000001 BFGS: 9939 20:47:54 -1039.553581 0.000000 BFGS: 9940 20:47:56 -1039.553574 0.000001 BFGS: 9941 20:47:57 -1039.553580 0.000000 BFGS: 9942 20:47:58 -1039.553576 0.000001 BFGS: 9943 20:47:59 -1039.553578 0.000001 BFGS: 9944 20:48:00 -1039.553577 0.000000 BFGS: 9945 20:48:01 -1039.553578 0.000000 BFGS: 9946 20:48:02 -1039.553577 0.000001 BFGS: 9947 20:48:03 -1039.553577 0.000001 BFGS: 9948 20:48:04 -1039.553577 0.000000 BFGS: 9949 20:48:05 -1039.553578 0.000000 BFGS: 9950 20:48:05 -1039.553576 0.000001 BFGS: 9951 20:48:06 -1039.553577 0.000001 BFGS: 9952 20:48:07 -1039.553578 0.000001 BFGS: 9953 20:48:08 -1039.553578 0.000001 BFGS: 9954 20:48:08 -1039.553577 0.000001 BFGS: 9955 20:48:10 -1039.553579 0.000001 BFGS: 9956 20:48:11 -1039.553575 0.000001 BFGS: 9957 20:48:13 -1039.553578 0.000001 BFGS: 9958 20:48:14 -1039.553577 0.000000 BFGS: 9959 20:48:16 -1039.553580 0.000000 BFGS: 9960 20:48:17 -1039.553575 0.000001 BFGS: 9961 20:48:19 -1039.553579 0.000001 BFGS: 9962 20:48:21 -1039.553576 0.000001 BFGS: 9963 20:48:22 -1039.553579 0.000000 BFGS: 9964 20:48:23 -1039.553576 0.000001 BFGS: 9965 20:48:24 -1039.553579 0.000000 BFGS: 9966 20:48:25 -1039.553576 0.000001 BFGS: 9967 20:48:26 -1039.553580 0.000001 BFGS: 9968 20:48:27 -1039.553575 0.000001 BFGS: 9969 20:48:29 -1039.553578 0.000001 BFGS: 9970 20:48:29 -1039.553577 0.000000 BFGS: 9971 20:48:29 -1039.553577 0.000001 BFGS: 9972 20:48:30 -1039.553578 0.000001 BFGS: 9973 20:48:30 -1039.553576 0.000001 BFGS: 9974 20:48:30 -1039.553578 0.000000 BFGS: 9975 20:48:32 -1039.553577 0.000001 BFGS: 9976 20:48:32 -1039.553580 0.000000 BFGS: 9977 20:48:33 -1039.553575 0.000001 BFGS: 9978 20:48:34 -1039.553578 0.000000 BFGS: 9979 20:48:35 -1039.553578 0.000001 BFGS: 9980 20:48:36 -1039.553577 0.000001 BFGS: 9981 20:48:38 -1039.553576 0.000001 BFGS: 9982 20:48:40 -1039.553580 0.000001 BFGS: 9983 20:48:41 -1039.553576 0.000001 BFGS: 9984 20:48:42 -1039.553580 0.000000 BFGS: 9985 20:48:43 -1039.553575 0.000001 BFGS: 9986 20:48:44 -1039.553579 0.000001 BFGS: 9987 20:48:44 -1039.553575 0.000001 BFGS: 9988 20:48:45 -1039.553580 0.000000 BFGS: 9989 20:48:46 -1039.553574 0.000001 BFGS: 9990 20:48:47 -1039.553578 0.000001 BFGS: 9991 20:48:48 -1039.553577 0.000000 BFGS: 9992 20:48:49 -1039.553579 0.000000 BFGS: 9993 20:48:50 -1039.553578 0.000000 BFGS: 9994 20:48:51 -1039.553575 0.000001 BFGS: 9995 20:48:52 -1039.553579 0.000001 BFGS: 9996 20:48:53 -1039.553576 0.000001 BFGS: 9997 20:48:54 -1039.553579 0.000000 BFGS: 9998 20:48:55 -1039.553574 0.000001 BFGS: 9999 20:48:55 -1039.553579 0.000001 BFGS: 10000 20:48:56 -1039.553577 0.000001 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 5.307857344793463e-07 eV/Angstrom Maximum stress component: 5.8673684301165514e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si'] basis = [[0.18860085 0.16609604 0.3324472 ] [0.52193457 0.9342633 0.49911385] [0.18860124 0.60092997 0.83244718] [0.85661308 0.83141657 0.16578059] [0.52327975 0.49808324 0.49911392] [0.18994642 0.1647499 0.83244726] [0.29144792 0.83276177 0.16578047] [0.95811459 0.49942844 0.49911381] [0.62478125 0.16609511 0.83244714] [0.52858322 0.50160144 0.73816194] [0.85526752 0.83276271 0.66578054] [0.52193419 0.49942937 0.99911387] [0.18994733 0.6009294 0.33244725] [0.85661399 0.26759607 0.66578058] [0.52328066 0.93426274 0.99911392] [0.62478076 0.16474952 0.33244725] [0.29144743 0.83141618 0.66578058] [0.95811409 0.49808285 0.99911391] [0.52858278 0.92544122 0.23816195] [0.85526791 0.26759664 0.16578051] [0.86191656 0.83493478 0.40482861] [0.19524989 0.16826811 0.07149527] [0.28262633 0.83806526 0.40482849] [0.94929299 0.50473192 0.73816182] [0.61595966 0.17139859 0.07149516] [0.85878607 0.25877499 0.40482858] [0.52545274 0.92544165 0.73816191] [0.1921194 0.59210832 0.07149524] [0.85878683 0.83806485 0.90482853] [0.5254535 0.50473152 0.23816187] [0.61595928 0.16826889 0.57149524] [0.28262595 0.83493556 0.90482858] [0.94929261 0.50160222 0.23816191] [0.19524945 0.59210788 0.57149528] [0.86191611 0.25877455 0.90482861] [0.19212016 0.17139818 0.5714952 ] [0.30223868 0.01861658 0.45282936] [0.96890535 0.68528324 0.78616269] [0.63557201 0.35194991 0.11949602] [0.65862238 0.27838736 0.45282945] [0.32528904 0.94505403 0.78616278] [0.99195571 0.61172069 0.11949611] [0.04246784 0.63477112 0.45282946] [0.70913451 0.30143778 0.78616279] [0.37580117 0.96810445 0.11949613] [0.32528993 0.68528283 0.28616338] [0.65862326 0.01861617 0.95283005] [0.9919566 0.3519495 0.61949671] [0.70913407 0.94505341 0.28616355] [0.0424674 0.27838675 0.95283022] [0.37580073 0.61172008 0.61949689] [0.96890475 0.30143878 0.28616347] [0.30223809 0.63477211 0.95283014] [0.63557142 0.96810544 0.6194968 ]] cellpar = Cell([[8.038978886618597, 0.0010319903531904894, -0.004409014640194411], [4.018596216008977, 6.962478360626304, -0.002050044084645253], [0.005623984875808888, -0.00022999838903445908, 10.253066198424579]]) forces = [[-3.19094531e-08 6.42257266e-09 -2.54683402e-07] [ 4.30367710e-08 3.79988095e-09 4.60603769e-08] [ 1.75200588e-08 -2.49514582e-08 1.95239213e-09] [ 2.53385561e-08 -4.34030329e-08 -1.65553875e-08] [ 4.04104068e-08 -2.81506117e-08 -7.92704563e-08] [-1.36036143e-08 1.63383746e-07 5.32586713e-08] [ 5.45685717e-08 1.13694538e-08 7.40627877e-08] [ 8.08176178e-10 1.36807490e-08 -2.17857506e-08] [ 1.19464553e-08 -1.23455113e-08 -1.59807865e-08] [-1.74277636e-08 -8.78873447e-08 -2.87557904e-08] [-1.12117091e-07 9.78759340e-08 -1.13475945e-07] [-5.16073066e-08 9.71310490e-09 -1.14389655e-08] [-2.72374866e-08 -2.96945832e-08 4.86914555e-08] [ 1.96070563e-07 -7.79718334e-08 -3.82237662e-08] [ 8.69752869e-08 1.34852447e-08 4.72181266e-09] [ 5.99016466e-09 -3.81606805e-08 5.27051630e-08] [-4.59805589e-08 -1.45518259e-07 -1.06984928e-07] [ 3.95430043e-08 2.12459808e-09 5.36458302e-08] [ 1.58095996e-08 4.05820783e-09 -8.41571608e-09] [-1.64236838e-08 4.59100483e-09 -7.41530232e-10] [-3.09715182e-08 -2.45865248e-08 1.25572726e-08] [ 1.53427057e-08 -8.17736318e-08 -1.16279934e-09] [-2.70620752e-08 2.05461944e-08 9.31968791e-09] [ 5.39362713e-08 1.27829538e-07 1.54735113e-07] [ 8.38635898e-08 -8.04743496e-09 1.03463746e-07] [-6.64637766e-08 -3.03038345e-08 5.05494898e-08] [-7.30787535e-08 1.66077649e-07 -6.48562283e-08] [-8.56202591e-08 1.14348634e-07 -7.89889141e-08] [ 3.41474392e-09 -1.08656170e-07 -1.90599848e-08] [ 3.82842304e-08 2.40192368e-08 -4.72791373e-08] [ 1.08186189e-07 -1.64143021e-08 -2.50067591e-08] [ 1.00752809e-07 1.00127521e-07 -6.89142757e-08] [ 2.50618761e-08 -3.05787194e-08 3.16728774e-08] [ 2.84379366e-08 1.28294103e-08 1.43632579e-08] [ 3.10306527e-08 -2.73350381e-08 -4.09822064e-08] [-1.18987209e-07 -9.69870871e-08 3.91517706e-07] [-1.78892884e-07 1.28162328e-07 2.82609999e-07] [ 1.91814189e-07 -6.83706182e-09 -4.53801439e-08] [-2.23494807e-07 4.04272491e-08 1.89176868e-07] [ 1.53504487e-07 -3.91401125e-07 -1.72163388e-07] [-9.94154964e-08 1.55613543e-07 6.14880323e-08] [-1.40638667e-07 3.11366827e-07 2.35621294e-08] [ 7.83246145e-09 -7.42743281e-08 -8.13702982e-08] [-7.67856022e-08 -5.26380624e-09 -3.63897658e-08] [-4.31624347e-08 2.96738402e-08 -1.80806756e-07] [-4.03756897e-08 9.16836008e-08 -1.89992500e-07] [ 5.98367608e-08 -2.02049144e-07 2.58967681e-07] [ 2.72476029e-08 -8.33988415e-08 3.02903609e-07] [ 7.14845826e-08 -1.81575945e-07 -5.30785734e-07] [ 3.77606102e-07 -5.88383007e-08 -5.00562906e-07] [-5.04960217e-07 3.18623533e-07 5.11064203e-07] [ 1.60865665e-07 4.31331469e-08 4.92531274e-08] [-1.63481725e-07 -1.69626093e-07 1.23754751e-08] [ 1.13177610e-07 7.10639095e-08 -1.46645113e-08]] stress = [-5.86736843e-09 -7.85338211e-10 9.89603990e-10 3.93512578e-11 -6.46304502e-10 -9.03648364e-10] energy per atom = -19.250992162410764 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_161_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.