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_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_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 16:05:44 -334.146827 0.924861 BFGS: 1 16:05:45 -334.551032 0.771982 BFGS: 2 16:05:45 -335.283276 1.038174 BFGS: 3 16:05:45 -335.465537 1.598324 BFGS: 4 16:05:45 -334.583716 11.844938 BFGS: 5 16:05:45 -335.553745 6.845548 BFGS: 6 16:05:45 -335.612900 2.544133 BFGS: 7 16:05:46 -335.718210 4.364456 BFGS: 8 16:05:46 -335.780709 9.199225 BFGS: 9 16:05:46 -335.738570 5.923752 BFGS: 10 16:05:46 -335.771919 2.415652 BFGS: 11 16:05:46 -335.923226 2.155587 BFGS: 12 16:05:46 -335.202812 12.783511 BFGS: 13 16:05:46 -336.097495 2.138115 BFGS: 14 16:05:47 -336.013195 11.476895 BFGS: 15 16:05:47 -335.889811 10.837966 BFGS: 16 16:05:48 -335.627077 13.274270 BFGS: 17 16:05:48 -336.131713 2.466752 BFGS: 18 16:05:49 -336.148926 4.883940 BFGS: 19 16:05:50 -336.141381 3.218803 BFGS: 20 16:05:50 -336.166096 9.151514 BFGS: 21 16:05:50 -334.882349 15.626955 BFGS: 22 16:05:50 -336.288234 2.491045 BFGS: 23 16:05:51 -336.384013 4.848665 BFGS: 24 16:05:51 -335.788684 21.926637 BFGS: 25 16:05:52 -336.326481 7.001391 BFGS: 26 16:05:52 -335.840700 12.158315 BFGS: 27 16:05:53 -336.349662 2.694161 BFGS: 28 16:05:53 -336.337841 7.190542 BFGS: 29 16:05:54 -336.443114 2.412867 BFGS: 30 16:05:54 -336.409268 9.074914 BFGS: 31 16:05:55 -336.528138 2.168626 BFGS: 32 16:05:55 -336.440201 8.894942 BFGS: 33 16:05:56 -336.595534 2.378517 BFGS: 34 16:05:56 -336.561029 5.041851 BFGS: 35 16:05:57 -336.644185 2.007906 BFGS: 36 16:05:57 -336.598836 5.039167 BFGS: 37 16:05:57 -336.664390 0.835925 BFGS: 38 16:05:58 -336.670379 0.595439 BFGS: 39 16:05:58 -336.679973 1.703093 BFGS: 40 16:05:59 -336.690466 1.679406 BFGS: 41 16:05:59 -336.707610 0.527021 BFGS: 42 16:06:00 -336.718414 0.495864 BFGS: 43 16:06:00 -336.750384 2.042372 BFGS: 44 16:06:00 -336.784790 2.748503 BFGS: 45 16:06:01 -336.810940 2.795739 BFGS: 46 16:06:02 -336.848862 2.635358 BFGS: 47 16:06:02 -336.892486 1.383421 BFGS: 48 16:06:03 -336.930291 2.663238 BFGS: 49 16:06:03 -336.960870 1.756093 BFGS: 50 16:06:04 -337.017703 0.643447 BFGS: 51 16:06:04 -337.047665 0.807661 BFGS: 52 16:06:05 -337.087415 1.217675 BFGS: 53 16:06:05 -337.121038 1.319829 BFGS: 54 16:06:06 -337.157292 1.147306 BFGS: 55 16:06:06 -337.189396 0.868884 BFGS: 56 16:06:06 -337.224333 1.611839 BFGS: 57 16:06:07 -337.273407 1.806689 BFGS: 58 16:06:07 -337.288151 1.818323 BFGS: 59 16:06:08 -337.231827 9.823160 BFGS: 60 16:06:08 -337.268053 3.170248 BFGS: 61 16:06:09 -337.272685 11.651909 BFGS: 62 16:06:09 -337.119732 14.656029 BFGS: 63 16:06:10 -337.296182 6.913788 BFGS: 64 16:06:10 -337.299823 9.131746 BFGS: 65 16:06:10 -337.191672 5.059202 BFGS: 66 16:06:11 -337.328894 3.104203 BFGS: 67 16:06:12 -337.358575 2.603466 BFGS: 68 16:06:12 -337.397727 3.517154 BFGS: 69 16:06:12 -337.350568 9.490049 BFGS: 70 16:06:13 -337.371160 6.378497 BFGS: 71 16:06:14 -337.419301 1.913121 BFGS: 72 16:06:14 -337.451111 3.004054 BFGS: 73 16:06:14 -337.470695 3.046615 BFGS: 74 16:06:15 -337.459110 4.421607 BFGS: 75 16:06:16 -337.493068 1.263401 BFGS: 76 16:06:16 -337.496204 2.468155 BFGS: 77 16:06:17 -337.507512 1.146267 BFGS: 78 16:06:17 -337.513639 0.927303 BFGS: 79 16:06:18 -337.524208 0.812360 BFGS: 80 16:06:18 -337.540648 1.155786 BFGS: 81 16:06:19 -337.554643 1.407268 BFGS: 82 16:06:19 -337.566633 1.450737 BFGS: 83 16:06:20 -337.577841 1.177185 BFGS: 84 16:06:21 -337.588264 0.866011 BFGS: 85 16:06:21 -337.598574 0.460992 BFGS: 86 16:06:22 -337.608548 0.409461 BFGS: 87 16:06:22 -337.620087 0.874235 BFGS: 88 16:06:23 -337.628279 4.665182 BFGS: 89 16:06:23 -337.638312 1.607512 BFGS: 90 16:06:24 -337.647716 1.099223 BFGS: 91 16:06:25 -337.619545 8.960412 BFGS: 92 16:06:25 -337.657309 0.632085 BFGS: 93 16:06:25 -337.662122 0.427640 BFGS: 94 16:06:26 -337.671201 2.347203 BFGS: 95 16:06:26 -337.688707 2.353664 BFGS: 96 16:06:27 -337.538002 23.015787 BFGS: 97 16:06:27 -337.698600 1.306747 BFGS: 98 16:06:28 -337.691772 3.847205 BFGS: 99 16:06:28 -337.707054 0.973605 BFGS: 100 16:06:29 -337.711737 0.351945 BFGS: 101 16:06:29 -337.715684 1.342111 BFGS: 102 16:06:30 -337.719102 1.071080 BFGS: 103 16:06:30 -337.727674 0.385376 BFGS: 104 16:06:31 -337.731221 0.483132 BFGS: 105 16:06:31 -337.735206 0.511832 BFGS: 106 16:06:32 -337.739696 0.270284 BFGS: 107 16:06:32 -337.742724 0.223265 BFGS: 108 16:06:33 -337.746398 0.412649 BFGS: 109 16:06:33 -337.749089 0.390679 BFGS: 110 16:06:34 -337.751896 0.239324 BFGS: 111 16:06:34 -337.753387 0.171746 BFGS: 112 16:06:35 -337.755303 0.247333 BFGS: 113 16:06:35 -337.756240 0.283869 BFGS: 114 16:06:36 -337.757215 0.155082 BFGS: 115 16:06:36 -337.757876 0.095020 BFGS: 116 16:06:36 -337.758638 0.147700 BFGS: 117 16:06:37 -337.759301 0.157087 BFGS: 118 16:06:38 -337.759757 0.078574 BFGS: 119 16:06:38 -337.759887 0.051520 BFGS: 120 16:06:39 -337.760068 0.083885 BFGS: 121 16:06:39 -337.760254 0.107123 BFGS: 122 16:06:39 -337.760315 0.063364 BFGS: 123 16:06:40 -337.760298 0.041302 BFGS: 124 16:06:40 -337.760278 0.051698 BFGS: 125 16:06:41 -337.760289 0.059836 BFGS: 126 16:06:41 -337.760156 0.053372 BFGS: 127 16:06:42 -337.760163 0.047276 BFGS: 128 16:06:43 -337.760328 0.045557 BFGS: 129 16:06:43 -337.760234 0.046407 BFGS: 130 16:06:44 -337.760249 0.046094 BFGS: 131 16:06:44 -337.760219 0.045229 BFGS: 132 16:06:45 -337.760220 0.043275 BFGS: 133 16:06:45 -337.760234 0.044229 BFGS: 134 16:06:46 -337.760120 0.045243 BFGS: 135 16:06:47 -337.760016 0.039053 BFGS: 136 16:06:47 -337.759850 0.048592 BFGS: 137 16:06:48 -337.759740 0.049771 BFGS: 138 16:06:48 -337.759654 0.035606 BFGS: 139 16:06:48 -337.759625 0.033723 BFGS: 140 16:06:49 -337.759681 0.034082 BFGS: 141 16:06:49 -337.759754 0.034277 BFGS: 142 16:06:50 -337.759848 0.034374 BFGS: 143 16:06:50 -337.759935 0.034492 BFGS: 144 16:06:50 -337.759954 0.034560 BFGS: 145 16:06:51 -337.759922 0.034420 BFGS: 146 16:06:51 -337.759874 0.033906 BFGS: 147 16:06:51 -337.759843 0.032917 BFGS: 148 16:06:52 -337.759893 0.031509 BFGS: 149 16:06:53 -337.759973 0.029962 BFGS: 150 16:06:53 -337.759994 0.028412 BFGS: 151 16:06:53 -337.760111 0.028321 BFGS: 152 16:06:54 -337.760105 0.029582 BFGS: 153 16:06:54 -337.760201 0.029742 BFGS: 154 16:06:55 -337.760075 0.028659 BFGS: 155 16:06:55 -337.760111 0.027610 BFGS: 156 16:06:55 -337.760056 0.027446 BFGS: 157 16:06:56 -337.759959 0.030910 BFGS: 158 16:06:56 -337.760064 0.039334 BFGS: 159 16:06:57 -337.760024 0.038830 BFGS: 160 16:06:57 -337.760065 0.030057 BFGS: 161 16:06:58 -337.760072 0.028422 BFGS: 162 16:06:58 -337.760074 0.028405 BFGS: 163 16:06:59 -337.760033 0.027019 BFGS: 164 16:06:59 -337.759912 0.027660 BFGS: 165 16:07:00 -337.759877 0.027819 BFGS: 166 16:07:00 -337.759832 0.027345 BFGS: 167 16:07:01 -337.759814 0.026447 BFGS: 168 16:07:01 -337.759824 0.025823 BFGS: 169 16:07:01 -337.759805 0.026504 BFGS: 170 16:07:02 -337.759818 0.026739 BFGS: 171 16:07:02 -337.759855 0.026136 BFGS: 172 16:07:03 -337.759841 0.026464 BFGS: 173 16:07:03 -337.759821 0.026823 BFGS: 174 16:07:03 -337.759767 0.026847 BFGS: 175 16:07:04 -337.759763 0.026554 BFGS: 176 16:07:04 -337.759875 0.026267 BFGS: 177 16:07:05 -337.759926 0.026304 BFGS: 178 16:07:05 -337.759938 0.026624 BFGS: 179 16:07:05 -337.759979 0.027154 BFGS: 180 16:07:06 -337.759972 0.027567 BFGS: 181 16:07:06 -337.759955 0.027674 BFGS: 182 16:07:07 -337.759936 0.027144 BFGS: 183 16:07:07 -337.759923 0.025860 BFGS: 184 16:07:08 -337.759846 0.024210 BFGS: 185 16:07:08 -337.759867 0.023228 BFGS: 186 16:07:08 -337.759970 0.023001 BFGS: 187 16:07:09 -337.759990 0.023436 BFGS: 188 16:07:09 -337.760049 0.023145 BFGS: 189 16:07:10 -337.760046 0.023649 BFGS: 190 16:07:10 -337.760036 0.024448 BFGS: 191 16:07:11 -337.759952 0.024752 BFGS: 192 16:07:11 -337.759944 0.024484 BFGS: 193 16:07:12 -337.759933 0.023811 BFGS: 194 16:07:12 -337.759956 0.022998 BFGS: 195 16:07:13 -337.759993 0.022292 BFGS: 196 16:07:13 -337.759992 0.021843 BFGS: 197 16:07:14 -337.759990 0.021746 BFGS: 198 16:07:14 -337.759992 0.021881 BFGS: 199 16:07:15 -337.759962 0.022148 BFGS: 200 16:07:15 -337.759930 0.022448 BFGS: 201 16:07:16 -337.759934 0.022643 BFGS: 202 16:07:16 -337.759935 0.022767 BFGS: 203 16:07:17 -337.759888 0.022809 BFGS: 204 16:07:17 -337.759994 0.022853 BFGS: 205 16:07:18 -337.759977 0.022837 BFGS: 206 16:07:18 -337.759960 0.022766 BFGS: 207 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16:11:55 -337.759371 0.002339 BFGS: 983 16:11:55 -337.759369 0.000826 BFGS: 984 16:11:55 -337.759370 0.000745 BFGS: 985 16:11:56 -337.759375 0.006213 BFGS: 986 16:11:56 -337.759370 0.000665 BFGS: 987 16:11:56 -337.759371 0.000601 BFGS: 988 16:11:57 -337.759375 0.006217 BFGS: 989 16:11:57 -337.759371 0.001379 BFGS: 990 16:11:57 -337.759370 0.000704 BFGS: 991 16:11:57 -337.759370 0.000651 BFGS: 992 16:11:58 -337.759375 0.006220 BFGS: 993 16:11:58 -337.759371 0.000590 BFGS: 994 16:11:58 -337.759371 0.001753 BFGS: 995 16:11:59 -337.759371 0.000577 BFGS: 996 16:11:59 -337.759371 0.000568 BFGS: 997 16:11:59 -337.759375 0.006232 BFGS: 998 16:12:00 -337.759371 0.002251 BFGS: 999 16:12:00 -337.759369 0.000814 BFGS: 1000 16:12:00 -337.759370 0.000736 BFGS: 1001 16:12:00 -337.759375 0.006232 BFGS: 1002 16:12:01 -337.759370 0.000658 BFGS: 1003 16:12:01 -337.759371 0.000596 BFGS: 1004 16:12:02 -337.759375 0.006234 BFGS: 1005 16:12:02 -337.759371 0.001591 BFGS: 1006 16:12:02 -337.759370 0.000730 BFGS: 1007 16:12:02 -337.759370 0.000671 BFGS: 1008 16:12:03 -337.759375 0.006235 BFGS: 1009 16:12:03 -337.759371 0.000606 BFGS: 1010 16:12:03 -337.759371 0.001176 BFGS: 1011 16:12:03 -337.759371 0.000588 BFGS: 1012 16:12:04 -337.759371 0.000576 BFGS: 1013 16:12:04 -337.759375 0.006239 BFGS: 1014 16:12:04 -337.759371 0.002092 BFGS: 1015 16:12:04 -337.759369 0.000793 BFGS: 1016 16:12:04 -337.759370 0.000720 BFGS: 1017 16:12:05 -337.759375 0.006239 BFGS: 1018 16:12:05 -337.759370 0.000646 BFGS: 1019 16:12:05 -337.759371 0.000585 BFGS: 1020 16:12:05 -337.759375 0.006240 BFGS: 1021 16:12:05 -337.759371 0.001888 BFGS: 1022 16:12:06 -337.759370 0.000767 BFGS: 1023 16:12:06 -337.759370 0.000700 BFGS: 1024 16:12:06 -337.759375 0.006240 BFGS: 1025 16:12:06 -337.759371 0.000629 BFGS: 1026 16:12:07 -337.759371 0.000572 BFGS: 1027 16:12:07 -337.759375 0.006242 BFGS: 1028 16:12:07 -337.759371 0.002181 BFGS: 1029 16:12:08 -337.759369 0.000805 BFGS: 1030 16:12:08 -337.759370 0.000729 BFGS: 1031 16:12:08 -337.759375 0.006242 BFGS: 1032 16:12:08 -337.759370 0.000653 BFGS: 1033 16:12:09 -337.759371 0.000591 BFGS: 1034 16:12:09 -337.759375 0.006242 BFGS: 1035 16:12:09 -337.759371 0.001734 BFGS: 1036 16:12:09 -337.759370 0.000748 BFGS: 1037 16:12:10 -337.759370 0.000685 BFGS: 1038 16:12:10 -337.759375 0.006243 BFGS: 1039 16:12:10 -337.759371 0.000617 BFGS: 1040 16:12:11 -337.759371 0.000562 BFGS: 1041 16:12:11 -337.759375 0.006243 BFGS: 1042 16:12:11 -337.759371 0.002364 BFGS: 1043 16:12:11 -337.759369 0.000830 BFGS: 1044 16:12:12 -337.759370 0.000748 BFGS: 1045 16:12:12 -337.759375 0.006243 BFGS: 1046 16:12:12 -337.759370 0.000668 BFGS: 1047 16:12:13 -337.759371 0.000604 BFGS: 1048 16:12:13 -337.759375 0.006244 BFGS: 1049 16:12:13 -337.759371 0.001315 BFGS: 1050 16:12:13 -337.759370 0.000697 BFGS: 1051 16:12:14 -337.759370 0.000646 BFGS: 1052 16:12:14 -337.759375 0.006244 BFGS: 1053 16:12:14 -337.759371 0.000586 BFGS: 1054 16:12:15 -337.759371 0.001882 BFGS: 1055 16:12:15 -337.759371 0.000574 BFGS: 1056 16:12:15 -337.759371 0.000565 BFGS: 1057 16:12:15 -337.759375 0.006246 BFGS: 1058 16:12:16 -337.759371 0.002315 BFGS: 1059 16:12:16 -337.759369 0.000823 BFGS: 1060 16:12:16 -337.759370 0.000743 BFGS: 1061 16:12:17 -337.759375 0.006246 BFGS: 1062 16:12:17 -337.759370 0.000664 BFGS: 1063 16:12:17 -337.759371 0.000600 BFGS: 1064 16:12:17 -337.759375 0.006247 BFGS: 1065 16:12:18 -337.759371 0.001447 BFGS: 1066 16:12:18 -337.759370 0.000713 BFGS: 1067 16:12:18 -337.759370 0.000658 BFGS: 1068 16:12:19 -337.759375 0.006247 BFGS: 1069 16:12:19 -337.759371 0.000596 BFGS: 1070 16:12:19 -337.759371 0.001611 BFGS: 1071 16:12:19 -337.759371 0.000582 BFGS: 1072 16:12:19 -337.759371 0.000572 BFGS: 1073 16:12:20 -337.759375 0.006248 BFGS: 1074 16:12:20 -337.759371 0.002193 BFGS: 1075 16:12:20 -337.759369 0.000807 BFGS: 1076 16:12:20 -337.759370 0.000731 BFGS: 1077 16:12:21 -337.759375 0.006248 BFGS: 1078 16:12:21 -337.759370 0.000654 BFGS: 1079 16:12:21 -337.759371 0.000592 BFGS: 1080 16:12:22 -337.759375 0.006248 BFGS: 1081 16:12:22 -337.759371 0.001712 BFGS: 1082 16:12:22 -337.759370 0.000745 BFGS: 1083 16:12:23 -337.759370 0.000683 BFGS: 1084 16:12:23 -337.759375 0.006248 BFGS: 1085 16:12:23 -337.759371 0.000616 BFGS: 1086 16:12:23 -337.759371 0.000353 BFGS: 1087 16:12:24 -337.759371 0.000581 BFGS: 1088 16:12:24 -337.759371 0.000568 BFGS: 1089 16:12:25 -337.759375 0.006248 BFGS: 1090 16:12:25 -337.759371 0.002256 BFGS: 1091 16:12:25 -337.759369 0.000815 BFGS: 1092 16:12:25 -337.759370 0.000737 BFGS: 1093 16:12:26 -337.759375 0.006248 BFGS: 1094 16:12:26 -337.759370 0.000659 BFGS: 1095 16:12:26 -337.759371 0.000596 BFGS: 1096 16:12:27 -337.759375 0.006248 BFGS: 1097 16:12:27 -337.759371 0.001585 BFGS: 1098 16:12:27 -337.759370 0.000729 BFGS: 1099 16:12:27 -337.759370 0.000671 BFGS: 1100 16:12:28 -337.759375 0.006248 BFGS: 1101 16:12:28 -337.759371 0.000606 BFGS: 1102 16:12:28 -337.759371 0.001202 BFGS: 1103 16:12:29 -337.759371 0.000588 BFGS: 1104 16:12:29 -337.759371 0.000576 BFGS: 1105 16:12:29 -337.759375 0.006248 BFGS: 1106 16:12:30 -337.759371 0.002096 BFGS: 1107 16:12:30 -337.759369 0.000794 BFGS: 1108 16:12:30 -337.759370 0.000721 BFGS: 1109 16:12:30 -337.759375 0.006248 BFGS: 1110 16:12:31 -337.759370 0.000646 BFGS: 1111 16:12:31 -337.759371 0.000586 BFGS: 1112 16:12:31 -337.759375 0.006248 BFGS: 1113 16:12:31 -337.759371 0.001884 BFGS: 1114 16:12:32 -337.759370 0.000767 BFGS: 1115 16:12:32 -337.759370 0.000700 BFGS: 1116 16:12:32 -337.759375 0.006248 BFGS: 1117 16:12:32 -337.759371 0.000629 BFGS: 1118 16:12:33 -337.759371 0.000572 BFGS: 1119 16:12:33 -337.759375 0.006248 BFGS: 1120 16:12:33 -337.759371 0.002188 BFGS: 1121 16:12:34 -337.759369 0.000806 BFGS: 1122 16:12:34 -337.759370 0.000730 BFGS: 1123 16:12:34 -337.759375 0.006248 BFGS: 1124 16:12:34 -337.759370 0.000654 BFGS: 1125 16:12:35 -337.759371 0.000592 BFGS: 1126 16:12:35 -337.759375 0.006248 BFGS: 1127 16:12:35 -337.759371 0.001722 BFGS: 1128 16:12:36 -337.759370 0.000746 BFGS: 1129 16:12:36 -337.759370 0.000684 BFGS: 1130 16:12:36 -337.759375 0.006248 BFGS: 1131 16:12:37 -337.759371 0.000617 BFGS: 1132 16:12:37 -337.759371 0.000130 BFGS: 1133 16:12:37 -337.759371 0.000571 BFGS: 1134 16:12:38 -337.759371 0.000563 BFGS: 1135 16:12:38 -337.759375 0.006248 BFGS: 1136 16:12:38 -337.759371 0.002348 BFGS: 1137 16:12:39 -337.759369 0.000827 BFGS: 1138 16:12:39 -337.759370 0.000746 BFGS: 1139 16:12:39 -337.759375 0.006248 BFGS: 1140 16:12:40 -337.759370 0.000667 BFGS: 1141 16:12:40 -337.759371 0.000603 BFGS: 1142 16:12:40 -337.759375 0.006248 BFGS: 1143 16:12:41 -337.759371 0.001360 BFGS: 1144 16:12:41 -337.759370 0.000702 BFGS: 1145 16:12:41 -337.759370 0.000650 BFGS: 1146 16:12:41 -337.759375 0.006248 BFGS: 1147 16:12:42 -337.759371 0.000589 BFGS: 1148 16:12:42 -337.759371 0.001798 BFGS: 1149 16:12:42 -337.759371 0.000577 BFGS: 1150 16:12:43 -337.759371 0.000567 BFGS: 1151 16:12:43 -337.759375 0.006248 BFGS: 1152 16:12:44 -337.759371 0.002273 BFGS: 1153 16:12:44 -337.759369 0.000817 BFGS: 1154 16:12:44 -337.759370 0.000739 BFGS: 1155 16:12:45 -337.759375 0.006248 BFGS: 1156 16:12:45 -337.759370 0.000661 BFGS: 1157 16:12:45 -337.759371 0.000597 BFGS: 1158 16:12:46 -337.759375 0.006248 BFGS: 1159 16:12:46 -337.759371 0.001547 BFGS: 1160 16:12:46 -337.759370 0.000725 BFGS: 1161 16:12:46 -337.759370 0.000668 BFGS: 1162 16:12:47 -337.759375 0.006248 BFGS: 1163 16:12:47 -337.759371 0.000603 BFGS: 1164 16:12:47 -337.759371 0.001335 BFGS: 1165 16:12:48 -337.759371 0.000587 BFGS: 1166 16:12:48 -337.759371 0.000575 BFGS: 1167 16:12:49 -337.759375 0.006248 BFGS: 1168 16:12:49 -337.759371 0.002115 BFGS: 1169 16:12:49 -337.759369 0.000797 BFGS: 1170 16:12:49 -337.759370 0.000723 BFGS: 1171 16:12:50 -337.759375 0.006248 BFGS: 1172 16:12:50 -337.759370 0.000648 BFGS: 1173 16:12:50 -337.759371 0.000587 BFGS: 1174 16:12:50 -337.759375 0.006248 BFGS: 1175 16:12:50 -337.759371 0.001852 BFGS: 1176 16:12:51 -337.759370 0.000763 BFGS: 1177 16:12:51 -337.759370 0.000697 BFGS: 1178 16:12:51 -337.759375 0.006248 BFGS: 1179 16:12:51 -337.759371 0.000627 BFGS: 1180 16:12:52 -337.759371 0.000570 BFGS: 1181 16:12:52 -337.759375 0.006248 BFGS: 1182 16:12:52 -337.759371 0.002228 BFGS: 1183 16:12:52 -337.759369 0.000811 BFGS: 1184 16:12:53 -337.759370 0.000734 BFGS: 1185 16:12:53 -337.759375 0.006248 BFGS: 1186 16:12:53 -337.759370 0.000657 BFGS: 1187 16:12:54 -337.759371 0.000594 BFGS: 1188 16:12:54 -337.759375 0.006248 BFGS: 1189 16:12:55 -337.759371 0.001643 BFGS: 1190 16:12:55 -337.759370 0.000737 BFGS: 1191 16:12:55 -337.759370 0.000677 BFGS: 1192 16:12:55 -337.759375 0.006248 BFGS: 1193 16:12:56 -337.759371 0.000611 BFGS: 1194 16:12:56 -337.759371 0.000940 BFGS: 1195 16:12:56 -337.759371 0.000589 BFGS: 1196 16:12:57 -337.759371 0.000576 BFGS: 1197 16:12:57 -337.759375 0.006248 BFGS: 1198 16:12:57 -337.759371 0.002095 BFGS: 1199 16:12:58 -337.759369 0.000794 BFGS: 1200 16:12:58 -337.759370 0.000721 BFGS: 1201 16:12:59 -337.759375 0.006248 BFGS: 1202 16:12:59 -337.759370 0.000646 BFGS: 1203 16:12:59 -337.759371 0.000586 BFGS: 1204 16:13:00 -337.759375 0.006248 BFGS: 1205 16:13:00 -337.759371 0.001886 BFGS: 1206 16:13:00 -337.759370 0.000767 BFGS: 1207 16:13:01 -337.759370 0.000700 BFGS: 1208 16:13:01 -337.759375 0.006248 BFGS: 1209 16:13:01 -337.759371 0.000630 BFGS: 1210 16:13:02 -337.759371 0.000572 BFGS: 1211 16:13:02 -337.759375 0.006248 BFGS: 1212 16:13:02 -337.759371 0.002185 BFGS: 1213 16:13:02 -337.759369 0.000806 BFGS: 1214 16:13:03 -337.759370 0.000730 BFGS: 1215 16:13:03 -337.759375 0.006248 BFGS: 1216 16:13:04 -337.759370 0.000654 BFGS: 1217 16:13:04 -337.759371 0.000592 BFGS: 1218 16:13:04 -337.759375 0.006248 BFGS: 1219 16:13:05 -337.759371 0.001727 BFGS: 1220 16:13:05 -337.759370 0.000747 BFGS: 1221 16:13:05 -337.759370 0.000685 BFGS: 1222 16:13:06 -337.759375 0.006248 BFGS: 1223 16:13:06 -337.759371 0.000617 BFGS: 1224 16:13:07 -337.759371 0.000088 BFGS: 1225 16:13:07 -337.759371 0.001211 BFGS: 1226 16:13:07 -337.759371 0.000251 BFGS: 1227 16:13:08 -337.759371 0.000563 BFGS: 1228 16:13:08 -337.759371 0.000175 BFGS: 1229 16:13:08 -337.759371 0.000253 BFGS: 1230 16:13:08 -337.759371 0.000080 BFGS: 1231 16:13:09 -337.759371 0.000005 BFGS: 1232 16:13:09 -337.759371 0.000001 BFGS: 1233 16:13:09 -337.759371 0.000000 BFGS: 1234 16:13:10 -337.759371 0.000000 BFGS: 1235 16:13:10 -337.759371 0.000000 BFGS: 1236 16:13:10 -337.759371 0.000000 BFGS: 1237 16:13:11 -337.759371 0.000000 BFGS: 1238 16:13:11 -337.759371 0.000000 BFGS: 1239 16:13:11 -337.759371 0.000000 BFGS: 1240 16:13:12 -337.759371 0.000000 BFGS: 1241 16:13:12 -337.759371 0.000000 BFGS: 1242 16:13:12 -337.759371 0.000000 BFGS: 1243 16:13:13 -337.759371 0.000000 BFGS: 1244 16:13:13 -337.759371 0.000000 BFGS: 1245 16:13:13 -337.759371 0.000000 BFGS: 1246 16:13:13 -337.759371 0.000000 BFGS: 1247 16:13:14 -337.759371 0.000000 BFGS: 1248 16:13:14 -337.759371 0.000000 BFGS: 1249 16:13:14 -337.759371 0.000000 BFGS: 1250 16:13:15 -337.759371 0.000000 BFGS: 1251 16:13:15 -337.759371 0.000000 BFGS: 1252 16:13:15 -337.759371 0.000000 BFGS: 1253 16:13:16 -337.759371 0.000000 BFGS: 1254 16:13:16 -337.759371 0.000000 BFGS: 1255 16:13:16 -337.759371 0.000000 BFGS: 1256 16:13:16 -337.759371 0.000000 BFGS: 1257 16:13:16 -337.759371 0.000000 BFGS: 1258 16:13:16 -337.759371 0.000000 BFGS: 1259 16:13:17 -337.759371 0.000000 BFGS: 1260 16:13:17 -337.759371 0.000000 BFGS: 1261 16:13:17 -337.759371 0.000000 BFGS: 1262 16:13:17 -337.759371 0.000000 BFGS: 1263 16:13:18 -337.759371 0.000000 BFGS: 1264 16:13:18 -337.759371 0.000000 BFGS: 1265 16:13:18 -337.759371 0.000000 BFGS: 1266 16:13:19 -337.759371 0.000000 BFGS: 1267 16:13:19 -337.759371 0.000000 BFGS: 1268 16:13:19 -337.759371 0.000000 BFGS: 1269 16:13:20 -337.759371 0.000000 BFGS: 1270 16:13:20 -337.759371 0.000000 BFGS: 1271 16:13:20 -337.759371 0.000000 BFGS: 1272 16:13:21 -337.759371 0.000000 BFGS: 1273 16:13:21 -337.759371 0.000000 BFGS: 1274 16:13:22 -337.759371 0.000000 Minimization converged after 1274 steps. Maximum force component: 9.38222266035407e-09 eV/Angstrom Maximum stress component: 1.5992387002217945e-10 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 = [[1.80124694e-01 1.74297237e-01 3.32064751e-01] [5.12622969e-01 9.33509704e-01 4.98379604e-01] [1.76826022e-01 6.04467271e-01 8.30962062e-01] [8.64940759e-01 8.22388263e-01 1.66120322e-01] [5.32729327e-01 4.89701464e-01 4.98380905e-01] [1.99307157e-01 1.55973872e-01 8.32270146e-01] [2.93346868e-01 8.38753051e-01 1.65410668e-01] [9.57910699e-01 5.08485214e-01 4.98085819e-01] [6.23599240e-01 1.81284295e-01 8.33097400e-01] [5.43218389e-01 4.97606966e-01 7.37899202e-01] [8.44142636e-01 8.43898098e-01 6.64513617e-01] [5.10165302e-01 5.03527833e-01 9.98454248e-01] [2.00848000e-01 5.97211849e-01 3.31685259e-01] [8.66010050e-01 2.68142960e-01 6.64502411e-01] [5.32138062e-01 9.39120092e-01 1.51687222e-04] [6.22782992e-01 1.55008530e-01 3.33339286e-01] [2.90189756e-01 8.23659673e-01 6.65270858e-01] [9.58263029e-01 4.89092231e-01 9.98592314e-01] [5.41854064e-01 9.16596978e-01 2.38663240e-01] [8.51180764e-01 2.61371212e-01 1.64471266e-01] [8.76619038e-01 8.26466532e-01 4.04371334e-01] [2.08342869e-01 1.59322484e-01 7.26704384e-02] [2.76488714e-01 8.50371576e-01 4.04454578e-01] [9.40842109e-01 5.20612939e-01 7.38234593e-01] [6.09009700e-01 1.81976839e-01 7.73663502e-02] [8.51326453e-01 2.51145515e-01 4.04047756e-01] [5.17698446e-01 9.19764848e-01 7.38554044e-01] [1.82092196e-01 5.89351694e-01 7.00066660e-02] [8.50350297e-01 8.56736251e-01 9.04893290e-01] [5.21108581e-01 5.14179851e-01 2.36864030e-01] [6.07795574e-01 1.62433554e-01 5.71978974e-01] [2.79100235e-01 8.26827310e-01 9.05663064e-01] [9.43230639e-01 4.92630410e-01 2.37332671e-01] [2.09696342e-01 5.85123604e-01 5.71327338e-01] [8.76207908e-01 2.53133597e-01 9.04988668e-01] [1.84725508e-01 1.85705130e-01 5.71443110e-01] [2.87937775e-01 3.82859411e-02 4.52776364e-01] [9.51574250e-01 7.08838713e-01 7.85825218e-01] [6.27045849e-01 3.64178866e-01 1.18614072e-01] [6.52666664e-01 2.63735062e-01 4.53351721e-01] [3.19789994e-01 9.30332357e-01 7.86959521e-01] [9.86089734e-01 5.97592564e-01 1.19795021e-01] [6.37630994e-02 6.27377747e-01 4.52740034e-01] [7.30176955e-01 2.98771277e-01 7.86042076e-01] [3.94806649e-01 9.61565447e-01 1.20941853e-01] [3.21240883e-01 7.01735707e-01 2.86177181e-01] [6.54521735e-01 4.69693130e-02 9.55095566e-01] [9.85625554e-01 3.73612986e-01 6.19403307e-01] [7.27932809e-01 9.29967672e-01 2.86976263e-01] [6.38158489e-02 2.63040730e-01 9.53744011e-01] [3.96215725e-01 5.97969909e-01 6.19495240e-01] [9.55876176e-01 2.93238463e-01 2.86047242e-01] [2.84957739e-01 6.31278805e-01 9.51851831e-01] [6.19047174e-01 9.63579490e-01 6.19551519e-01]] cellpar = Cell([[8.039441275503517, 0.00013839319532700175, 0.03545383507710719], [4.014257568430641, 6.9404934444419215, 0.032261427274582886], [-0.06115383892205361, -0.07038376244821264, 10.58409247098688]]) forces = [[-2.85530551e-09 6.81085848e-11 2.01681824e-10] [-1.91644637e-09 4.68844278e-09 3.20981187e-09] [-3.51434050e-09 -7.06243355e-09 -3.41931360e-10] [ 7.71299769e-09 -4.73134356e-09 -3.95906645e-09] [-8.44960169e-09 7.11594546e-10 8.51088452e-10] [-2.24641859e-09 -2.94913715e-09 -8.17063631e-11] [ 3.30618550e-09 1.21306169e-09 2.27003919e-09] [-2.30296572e-09 9.38222266e-09 -1.90431692e-09] [ 5.29563160e-09 -4.35942357e-09 8.03996340e-10] [-5.59693133e-09 -5.44182217e-09 1.18025332e-09] [-7.68451898e-10 4.06948401e-09 3.42324996e-09] [-2.05276113e-09 -1.73844977e-09 -2.71590100e-09] [ 8.85724618e-10 1.73218432e-09 8.53417232e-10] [-1.03170024e-09 5.43166506e-09 -2.65427482e-09] [ 5.60888350e-09 -2.13895923e-09 -1.59268233e-11] [-2.89646130e-09 -1.53779881e-09 2.09923939e-09] [-4.99040268e-09 -2.60984558e-09 4.22739262e-10] [-1.23405327e-09 -3.45839240e-09 3.21137861e-09] [ 3.90463220e-09 -3.55823311e-09 -4.00085048e-09] [-6.17269196e-10 5.38086502e-09 1.66163275e-09] [ 6.33370680e-09 5.70391590e-09 8.30617587e-10] [ 3.63755243e-09 -3.40948234e-09 -3.15135853e-09] [ 3.59716085e-09 -5.15237091e-10 2.28583181e-09] [-3.51634656e-09 5.63093558e-09 2.91325529e-10] [ 6.32693333e-09 -2.61847027e-09 -1.44242535e-10] [-3.95615502e-09 6.56492656e-09 -9.01201744e-10] [-2.54616063e-09 -1.83647699e-09 -1.74195669e-10] [ 1.47690570e-10 -6.69919929e-09 5.94981055e-10] [ 2.95760917e-09 -1.99677824e-09 2.25219501e-09] [-1.47476395e-09 5.79431154e-10 -2.57962973e-09] [ 1.34547350e-11 6.05216413e-10 -1.51372884e-10] [-2.48502130e-09 -5.17055268e-09 2.74050736e-10] [ 3.79408694e-09 -6.32191735e-11 1.97110955e-09] [-2.55805067e-09 2.17625943e-09 2.59559578e-09] [ 2.22502473e-09 1.63904868e-10 -1.27422412e-09] [-3.07373505e-09 6.89245284e-09 -1.07021457e-09] [-7.83436212e-11 2.27803286e-09 -4.77071240e-11] [-2.05850649e-09 -6.74598052e-10 -3.47193352e-09] [ 3.75439169e-09 -2.77127317e-09 -7.85848654e-10] [-2.16761240e-09 2.42531585e-09 -1.78093019e-09] [-1.27115315e-09 -6.08394639e-10 7.59941599e-10] [ 3.20006993e-09 -2.58907567e-09 9.39405604e-10] [-3.01212174e-09 1.32801308e-09 1.03563755e-09] [ 1.77124953e-09 -1.29764128e-09 -8.39754366e-10] [-1.66483134e-09 -5.09170128e-09 -1.67215860e-10] [ 1.46369142e-09 2.35347330e-09 -1.29452737e-09] [ 3.73468150e-09 -2.67456758e-09 -3.15692302e-10] [-4.42615045e-09 7.24458656e-09 -1.23049342e-09] [ 3.79137823e-09 4.29312400e-09 -2.04983664e-09] [-1.89144463e-09 4.19809696e-10 -1.11949176e-09] [-5.06485904e-09 -5.08715555e-10 1.41510620e-09] [ 3.24517922e-09 1.70625955e-09 2.04410529e-09] [ 2.81913315e-09 -5.83290984e-09 -9.79541888e-10] [ 2.19131332e-09 9.00858778e-10 1.72496404e-09]] stress = [ 1.59923870e-10 1.33611735e-10 1.18768918e-10 -4.84089193e-11 8.80037481e-11 -8.79190915e-12] energy per atom = -6.1587900660712585 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0