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: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_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 13:57:01 -353.593508 0.4192 BFGS: 1 13:57:01 -353.657330 0.3776 BFGS: 2 13:57:01 -353.894424 0.8138 BFGS: 3 13:57:01 -354.191673 0.9789 BFGS: 4 13:57:01 -354.426385 0.8993 BFGS: 5 13:57:02 -354.614874 0.7062 BFGS: 6 13:57:02 -354.764351 0.7538 BFGS: 7 13:57:02 -354.881700 0.7807 BFGS: 8 13:57:02 -354.975011 0.7977 BFGS: 9 13:57:02 -355.053139 0.8062 BFGS: 10 13:57:02 -355.123754 0.8024 BFGS: 11 13:57:02 -355.191630 0.7923 BFGS: 12 13:57:02 -355.258925 0.7803 BFGS: 13 13:57:02 -355.326393 0.7684 BFGS: 14 13:57:02 -355.394220 0.7575 BFGS: 15 13:57:02 -355.462383 0.7476 BFGS: 16 13:57:02 -355.530787 0.7387 BFGS: 17 13:57:03 -355.599315 0.7306 BFGS: 18 13:57:03 -355.667857 0.7230 BFGS: 19 13:57:03 -355.736315 0.7159 BFGS: 20 13:57:03 -355.804611 0.7090 BFGS: 21 13:57:03 -355.872686 0.7024 BFGS: 22 13:57:03 -355.940497 0.6959 BFGS: 23 13:57:03 -356.008018 0.6895 BFGS: 24 13:57:03 -356.075234 0.6831 BFGS: 25 13:57:03 -356.142139 0.6767 BFGS: 26 13:57:03 -356.208734 0.6703 BFGS: 27 13:57:03 -356.275022 0.6638 BFGS: 28 13:57:03 -356.341011 0.6572 BFGS: 29 13:57:03 -356.406707 0.6506 BFGS: 30 13:57:03 -356.472119 0.6439 BFGS: 31 13:57:03 -356.537252 0.6372 BFGS: 32 13:57:03 -356.602112 0.6303 BFGS: 33 13:57:03 -356.666702 0.6234 BFGS: 34 13:57:03 -356.682184 3.5562 BFGS: 35 13:57:03 -356.764618 2.7663 BFGS: 36 13:57:03 -356.851231 2.7018 BFGS: 37 13:57:03 -356.925483 2.1962 BFGS: 38 13:57:03 -356.987650 2.5828 BFGS: 39 13:57:03 -357.052991 2.1865 BFGS: 40 13:57:03 -357.116549 1.5876 BFGS: 41 13:57:03 -357.168507 1.0233 BFGS: 42 13:57:03 -357.219096 0.8591 BFGS: 43 13:57:03 -357.264079 0.5706 BFGS: 44 13:57:03 -357.301870 0.7704 BFGS: 45 13:57:03 -357.341705 0.4990 BFGS: 46 13:57:03 -357.368958 2.1289 BFGS: 47 13:57:03 -357.410121 0.9319 BFGS: 48 13:57:03 -357.445387 1.8563 BFGS: 49 13:57:03 -357.505841 0.3983 BFGS: 50 13:57:03 -357.573986 0.6405 BFGS: 51 13:57:03 -357.612078 0.8259 BFGS: 52 13:57:04 -357.632866 0.6951 BFGS: 53 13:57:04 -357.632073 2.8783 BFGS: 54 13:57:04 -357.645791 1.2891 BFGS: 55 13:57:04 -357.636253 3.5777 BFGS: 56 13:57:04 -357.601786 4.7624 BFGS: 57 13:57:04 -357.612560 3.6905 BFGS: 58 13:57:04 -357.575102 6.8590 BFGS: 59 13:57:04 -357.638338 1.5793 BFGS: 60 13:57:04 -357.604801 5.3480 BFGS: 61 13:57:04 -357.650789 0.4184 BFGS: 62 13:57:04 -357.657727 0.5852 BFGS: 63 13:57:04 -357.661236 0.8050 BFGS: 64 13:57:04 -357.664679 0.8984 BFGS: 65 13:57:04 -357.648259 2.1206 BFGS: 66 13:57:04 -357.670971 0.3581 BFGS: 67 13:57:04 -357.672047 1.0360 BFGS: 68 13:57:04 -357.674459 0.6795 BFGS: 69 13:57:04 -357.676249 0.8360 BFGS: 70 13:57:04 -357.678179 0.3991 BFGS: 71 13:57:04 -357.681694 0.8719 BFGS: 72 13:57:04 -357.683649 0.4096 BFGS: 73 13:57:04 -357.684866 0.5864 BFGS: 74 13:57:04 -357.685763 0.5161 BFGS: 75 13:57:04 -357.680745 1.6395 BFGS: 76 13:57:04 -357.684401 0.3069 BFGS: 77 13:57:04 -357.682938 0.9495 BFGS: 78 13:57:04 -357.686333 0.2833 BFGS: 79 13:57:04 -357.686426 0.5574 BFGS: 80 13:57:04 -357.687093 0.1852 BFGS: 81 13:57:04 -357.686835 0.3456 BFGS: 82 13:57:04 -357.687319 0.1005 BFGS: 83 13:57:04 -357.687360 0.1767 BFGS: 84 13:57:04 -357.687552 0.0615 BFGS: 85 13:57:04 -357.687708 0.0513 BFGS: 86 13:57:04 -357.688146 0.2190 BFGS: 87 13:57:04 -357.688815 0.2495 BFGS: 88 13:57:04 -357.689710 0.1851 BFGS: 89 13:57:04 -357.690287 0.1308 BFGS: 90 13:57:05 -357.690886 0.1442 BFGS: 91 13:57:05 -357.691871 0.2634 BFGS: 92 13:57:05 -357.693303 0.2452 BFGS: 93 13:57:05 -357.694377 0.1616 BFGS: 94 13:57:05 -357.695230 0.1520 BFGS: 95 13:57:05 -357.696147 0.2023 BFGS: 96 13:57:05 -357.697504 0.2458 BFGS: 97 13:57:05 -357.699347 0.1717 BFGS: 98 13:57:05 -357.700949 0.1341 BFGS: 99 13:57:05 -357.702309 0.3074 BFGS: 100 13:57:05 -357.703384 0.4803 BFGS: 101 13:57:05 -357.704202 0.3736 BFGS: 102 13:57:05 -357.705740 0.1336 BFGS: 103 13:57:05 -357.706844 0.2552 BFGS: 104 13:57:05 -357.706629 0.3934 BFGS: 105 13:57:05 -357.707106 0.2729 BFGS: 106 13:57:05 -357.708567 0.1252 BFGS: 107 13:57:05 -357.709569 0.0839 BFGS: 108 13:57:05 -357.708013 0.5430 BFGS: 109 13:57:05 -357.711170 0.2275 BFGS: 110 13:57:06 -357.711541 0.2984 BFGS: 111 13:57:06 -357.712392 0.1174 BFGS: 112 13:57:06 -357.711654 0.4904 BFGS: 113 13:57:06 -357.712480 0.1066 BFGS: 114 13:57:06 -357.712992 0.1632 BFGS: 115 13:57:06 -357.713299 0.0632 BFGS: 116 13:57:06 -357.713473 0.1187 BFGS: 117 13:57:06 -357.713457 0.1504 BFGS: 118 13:57:06 -357.713517 0.1279 BFGS: 119 13:57:06 -357.713700 0.0553 BFGS: 120 13:57:06 -357.713752 0.1833 BFGS: 121 13:57:06 -357.713893 0.0971 BFGS: 122 13:57:06 -357.713838 0.0874 BFGS: 123 13:57:06 -357.713955 0.0725 BFGS: 124 13:57:06 -357.713824 0.1368 BFGS: 125 13:57:06 -357.713990 0.0560 BFGS: 126 13:57:06 -357.713824 0.1398 BFGS: 127 13:57:06 -357.714013 0.0927 BFGS: 128 13:57:06 -357.713925 0.1210 BFGS: 129 13:57:06 -357.714070 0.0515 BFGS: 130 13:57:06 -357.713996 0.0798 BFGS: 131 13:57:06 -357.714107 0.0435 BFGS: 132 13:57:07 -357.713998 0.1064 BFGS: 133 13:57:07 -357.714132 0.0401 BFGS: 134 13:57:07 -357.713966 0.1264 BFGS: 135 13:57:07 -357.714153 0.0279 BFGS: 136 13:57:07 -357.714069 0.0949 BFGS: 137 13:57:07 -357.714168 0.0280 BFGS: 138 13:57:07 -357.714068 0.1011 BFGS: 139 13:57:07 -357.714175 0.0336 BFGS: 140 13:57:07 -357.714057 0.1067 BFGS: 141 13:57:07 -357.714183 0.0260 BFGS: 142 13:57:07 -357.714094 0.0829 BFGS: 143 13:57:07 -357.714186 0.0370 BFGS: 144 13:57:07 -357.714089 0.1005 BFGS: 145 13:57:07 -357.714200 0.0212 BFGS: 146 13:57:07 -357.714173 0.0603 BFGS: 147 13:57:07 -357.714211 0.0215 BFGS: 148 13:57:07 -357.714180 0.0543 BFGS: 149 13:57:07 -357.714218 0.0167 BFGS: 150 13:57:07 -357.714192 0.0487 BFGS: 151 13:57:07 -357.714228 0.0191 BFGS: 152 13:57:07 -357.714209 0.0412 BFGS: 153 13:57:07 -357.714239 0.0155 BFGS: 154 13:57:07 -357.714228 0.0459 BFGS: 155 13:57:07 -357.714252 0.0172 BFGS: 156 13:57:07 -357.714253 0.0240 BFGS: 157 13:57:08 -357.714274 0.0190 BFGS: 158 13:57:08 -357.714274 0.0521 BFGS: 159 13:57:08 -357.714299 0.0280 BFGS: 160 13:57:08 -357.714302 0.0244 BFGS: 161 13:57:08 -357.714313 0.0229 BFGS: 162 13:57:08 -357.714319 0.0232 BFGS: 163 13:57:08 -357.714329 0.0130 BFGS: 164 13:57:08 -357.714342 0.0176 BFGS: 165 13:57:08 -357.714354 0.0237 BFGS: 166 13:57:08 -357.714361 0.0151 BFGS: 167 13:57:08 -357.714363 0.0098 BFGS: 168 13:57:08 -357.714365 0.0076 BFGS: 169 13:57:08 -357.714367 0.0065 BFGS: 170 13:57:08 -357.714370 0.0052 BFGS: 171 13:57:08 -357.714371 0.0041 BFGS: 172 13:57:08 -357.714371 0.0020 BFGS: 173 13:57:08 -357.714372 0.0016 BFGS: 174 13:57:08 -357.714372 0.0022 BFGS: 175 13:57:08 -357.714372 0.0016 BFGS: 176 13:57:08 -357.714372 0.0007 BFGS: 177 13:57:08 -357.714372 0.0005 BFGS: 178 13:57:09 -357.714372 0.0003 BFGS: 179 13:57:09 -357.714372 0.0003 BFGS: 180 13:57:09 -357.714372 0.0004 BFGS: 181 13:57:09 -357.714372 0.0002 BFGS: 182 13:57:09 -357.714372 0.0002 BFGS: 183 13:57:09 -357.714372 0.0002 BFGS: 184 13:57:09 -357.714372 0.0002 BFGS: 185 13:57:09 -357.714372 0.0002 BFGS: 186 13:57:09 -357.714372 0.0002 BFGS: 187 13:57:09 -357.714372 0.0002 BFGS: 188 13:57:09 -357.714372 0.0002 BFGS: 189 13:57:09 -357.714372 0.0003 BFGS: 190 13:57:09 -357.714372 0.0002 BFGS: 191 13:57:09 -357.714372 0.0002 BFGS: 192 13:57:09 -357.714372 0.0002 BFGS: 193 13:57:09 -357.714372 0.0003 BFGS: 194 13:57:09 -357.714372 0.0003 BFGS: 195 13:57:10 -357.714372 0.0002 BFGS: 196 13:57:10 -357.714372 0.0001 BFGS: 197 13:57:10 -357.714372 0.0001 BFGS: 198 13:57:10 -357.714372 0.0001 BFGS: 199 13:57:10 -357.714372 0.0001 BFGS: 200 13:57:10 -357.714372 0.0001 BFGS: 201 13:57:10 -357.714372 0.0001 BFGS: 202 13:57:10 -357.714372 0.0000 BFGS: 203 13:57:10 -357.714372 0.0000 BFGS: 204 13:57:10 -357.714372 0.0000 BFGS: 205 13:57:10 -357.714372 0.0000 BFGS: 206 13:57:10 -357.714372 0.0000 BFGS: 207 13:57:10 -357.714372 0.0000 BFGS: 208 13:57:10 -357.714372 0.0000 BFGS: 209 13:57:10 -357.714372 0.0000 BFGS: 210 13:57:11 -357.714372 0.0000 BFGS: 211 13:57:11 -357.714372 0.0000 BFGS: 212 13:57:11 -357.714372 0.0000 BFGS: 213 13:57:11 -357.714372 0.0000 BFGS: 214 13:57:11 -357.714372 0.0000 BFGS: 215 13:57:11 -357.714372 0.0000 BFGS: 216 13:57:11 -357.714372 0.0000 BFGS: 217 13:57:11 -357.714372 0.0000 BFGS: 218 13:57:11 -357.714372 0.0000 BFGS: 219 13:57:11 -357.714372 0.0000 BFGS: 220 13:57:11 -357.714372 0.0000 BFGS: 221 13:57:11 -357.714372 0.0000 BFGS: 222 13:57:11 -357.714372 0.0000 BFGS: 223 13:57:11 -357.714372 0.0000 BFGS: 224 13:57:11 -357.714372 0.0000 BFGS: 225 13:57:11 -357.714372 0.0000 BFGS: 226 13:57:11 -357.714372 0.0000 BFGS: 227 13:57:11 -357.714372 0.0000 BFGS: 228 13:57:11 -357.714372 0.0000 BFGS: 229 13:57:12 -357.714372 0.0000 BFGS: 230 13:57:12 -357.714372 0.0000 BFGS: 231 13:57:12 -357.714372 0.0000 BFGS: 232 13:57:12 -357.714372 0.0000 BFGS: 233 13:57:12 -357.714372 0.0000 BFGS: 234 13:57:12 -357.714372 0.0000 BFGS: 235 13:57:12 -357.714372 0.0000 BFGS: 236 13:57:12 -357.714372 0.0000 BFGS: 237 13:57:12 -357.714372 0.0000 BFGS: 238 13:57:12 -357.714372 0.0000 BFGS: 239 13:57:12 -357.714372 0.0000 BFGS: 240 13:57:12 -357.714372 0.0000 BFGS: 241 13:57:12 -357.714372 0.0000 BFGS: 242 13:57:12 -357.714372 0.0000 BFGS: 243 13:57:12 -357.714372 0.0000 BFGS: 244 13:57:12 -357.714372 0.0000 BFGS: 245 13:57:12 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0.0000 BFGS: 825 13:57:34 -357.714372 0.0000 BFGS: 826 13:57:34 -357.714372 0.0000 BFGS: 827 13:57:34 -357.714372 0.0000 BFGS: 828 13:57:34 -357.714372 0.0000 BFGS: 829 13:57:34 -357.714372 0.0000 BFGS: 830 13:57:34 -357.714372 0.0000 BFGS: 831 13:57:34 -357.714372 0.0000 BFGS: 832 13:57:34 -357.714372 0.0000 BFGS: 833 13:57:34 -357.714372 0.0000 BFGS: 834 13:57:34 -357.714372 0.0000 BFGS: 835 13:57:34 -357.714372 0.0000 BFGS: 836 13:57:34 -357.714372 0.0000 BFGS: 837 13:57:34 -357.714372 0.0000 BFGS: 838 13:57:34 -357.714372 0.0000 BFGS: 839 13:57:34 -357.714372 0.0000 BFGS: 840 13:57:34 -357.714372 0.0000 BFGS: 841 13:57:34 -357.714372 0.0000 BFGS: 842 13:57:34 -357.714372 0.0000 BFGS: 843 13:57:34 -357.714372 0.0000 BFGS: 844 13:57:34 -357.714372 0.0000 BFGS: 845 13:57:34 -357.714372 0.0000 BFGS: 846 13:57:35 -357.714372 0.0000 BFGS: 847 13:57:35 -357.714372 0.0000 BFGS: 848 13:57:35 -357.714372 0.0000 BFGS: 849 13:57:35 -357.714372 0.0000 BFGS: 850 13:57:35 -357.714372 0.0000 BFGS: 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0.0000 BFGS: 904 13:57:37 -357.714372 0.0000 BFGS: 905 13:57:37 -357.714372 0.0000 BFGS: 906 13:57:37 -357.714372 0.0000 BFGS: 907 13:57:37 -357.714372 0.0000 BFGS: 908 13:57:37 -357.714372 0.0000 BFGS: 909 13:57:37 -357.714372 0.0000 BFGS: 910 13:57:37 -357.714372 0.0000 BFGS: 911 13:57:37 -357.714372 0.0000 BFGS: 912 13:57:37 -357.714372 0.0000 BFGS: 913 13:57:37 -357.714372 0.0000 BFGS: 914 13:57:37 -357.714372 0.0000 BFGS: 915 13:57:37 -357.714372 0.0000 BFGS: 916 13:57:37 -357.714372 0.0000 BFGS: 917 13:57:37 -357.714372 0.0000 BFGS: 918 13:57:37 -357.714372 0.0000 BFGS: 919 13:57:37 -357.714372 0.0000 BFGS: 920 13:57:38 -357.714372 0.0000 BFGS: 921 13:57:38 -357.714372 0.0000 BFGS: 922 13:57:38 -357.714372 0.0000 BFGS: 923 13:57:38 -357.714372 0.0000 BFGS: 924 13:57:38 -357.714372 0.0000 BFGS: 925 13:57:38 -357.714372 0.0000 BFGS: 926 13:57:38 -357.714372 0.0000 BFGS: 927 13:57:38 -357.714372 0.0000 BFGS: 928 13:57:38 -357.714372 0.0000 BFGS: 929 13:57:38 -357.714372 0.0000 BFGS: 930 13:57:38 -357.714372 0.0000 BFGS: 931 13:57:38 -357.714372 0.0000 BFGS: 932 13:57:38 -357.714372 0.0000 BFGS: 933 13:57:38 -357.714372 0.0000 BFGS: 934 13:57:38 -357.714372 0.0000 BFGS: 935 13:57:38 -357.714372 0.0000 BFGS: 936 13:57:38 -357.714372 0.0000 BFGS: 937 13:57:38 -357.714372 0.0000 BFGS: 938 13:57:38 -357.714372 0.0000 Minimization converged after 938 steps. Maximum force component: 6.951917375097596e-10 eV/Angstrom Maximum stress component: 6.557269617827396e-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 = [[0.20338244 0.12907646 0.3267909 ] [0.53671577 0.95650073 0.49345756] [0.20338244 0.62316739 0.8267909 ] [0.81959443 0.84619781 0.16012423] [0.4862611 0.51286447 0.49345756] [0.15292776 0.17953114 0.8267909 ] [0.31368536 0.79574313 0.16012423] [0.98035202 0.4624098 0.49345756] [0.64701869 0.12907646 0.8267909 ] [0.46550349 0.49210687 0.74439058] [0.8700491 0.79574313 0.66012423] [0.53671577 0.4624098 0.99345756] [0.15292776 0.62316739 0.3267909 ] [0.81959443 0.28983406 0.66012423] [0.4862611 0.95650073 0.99345756] [0.64701869 0.17953114 0.3267909 ] [0.31368536 0.84619781 0.66012423] [0.98035202 0.51286447 0.99345756] [0.46550349 0.99801594 0.24439058] [0.8700491 0.28983406 0.16012423] [0.79883682 0.8254402 0.41105725] [0.13217016 0.15877353 0.07772392] [0.35520057 0.77498553 0.41105725] [0.02186724 0.44165219 0.74439058] [0.6885339 0.10831886 0.07772392] [0.8492915 0.33134927 0.41105725] [0.51595816 0.99801594 0.74439058] [0.18262483 0.66468261 0.07772392] [0.8492915 0.77498553 0.91105725] [0.51595816 0.44165219 0.24439058] [0.6885339 0.15877353 0.57772392] [0.35520057 0.8254402 0.91105725] [0.02186724 0.49210687 0.24439058] [0.13217016 0.66468261 0.57772392] [0.79883682 0.33134927 0.91105725] [0.18262483 0.10831886 0.57772392] [0.32657048 0.98513082 0.45225741] [0.99323714 0.65179749 0.78559074] [0.65990381 0.31846415 0.11892407] [0.6677763 0.30271918 0.45225741] [0.33444296 0.96938585 0.78559074] [0.00110963 0.63605251 0.11892407] [0.00898212 0.643925 0.45225741] [0.67564878 0.31059167 0.78559074] [0.34231545 0.97725833 0.11892407] [0.33444296 0.65179749 0.28559074] [0.6677763 0.98513082 0.95225741] [0.00110963 0.31846415 0.61892407] [0.67564878 0.96938585 0.28559074] [0.00898212 0.30271918 0.95225741] [0.34231545 0.63605251 0.61892407] [0.99323714 0.31059167 0.28559074] [0.32657048 0.643925 0.95225741] [0.65990381 0.97725833 0.61892407]] cellpar = Cell([[8.043301505492765, 0.0010324653650469304, -0.004607932562333178], [4.0207567307671885, 6.966220806592753, -0.002111555261651541], [0.005664483339106688, -0.00027238506703979054, 9.887490807688291]]) forces = [[ 1.33521069e-10 8.06871792e-11 3.62600394e-10] [ 2.64619049e-10 7.74161291e-11 3.57778807e-11] [ 1.09249942e-10 -3.22178118e-11 -3.19542059e-10] [-2.00228863e-10 -1.74545507e-10 -4.02152260e-10] [-5.55426954e-10 -6.26292351e-11 -6.76964967e-10] [-1.48004929e-10 1.81958060e-10 -2.07893897e-10] [-1.63468418e-10 3.43137578e-10 3.26778393e-10] [ 6.79515472e-11 -2.54234134e-13 2.28908399e-10] [ 1.50698315e-10 3.02450009e-11 3.35107379e-10] [-2.32024190e-10 1.16386100e-10 -1.40382488e-10] [ 1.70832209e-10 1.60818088e-10 2.69647388e-10] [ 8.45645776e-12 -1.00129266e-10 1.80616411e-10] [-1.24679309e-10 6.34923017e-11 -6.15609647e-11] [-2.17233231e-10 1.52938717e-10 -6.28946339e-11] [ 1.98016464e-11 2.75360290e-10 3.17196824e-11] [ 8.79266104e-11 -1.47685197e-11 -3.84773047e-10] [-5.26600668e-11 1.53313348e-10 -1.84585930e-10] [ 1.70991499e-10 5.35717581e-11 -4.34734082e-10] [-1.16912258e-10 7.97526628e-11 5.29863792e-11] [ 1.20634162e-10 -2.98237246e-10 -9.59179880e-11] [ 1.01521049e-10 2.26728580e-10 -1.77814652e-10] [ 5.91654503e-12 1.78285720e-11 -2.12490942e-10] [ 2.62860844e-10 -4.18017010e-10 2.35819808e-10] [ 3.84959231e-10 -1.42221512e-10 4.24292934e-10] [ 4.59117973e-10 -3.13860812e-10 2.71318405e-10] [-4.17981483e-11 -1.88088538e-10 3.88066780e-10] [ 1.09896120e-11 -1.92665946e-10 1.55178030e-10] [-2.18085716e-10 9.88955029e-11 8.48571213e-11] [ 6.95191738e-10 7.10514980e-13 3.53988450e-10] [ 1.88934646e-10 -1.76880392e-10 2.43955675e-10] [-2.80968672e-10 -5.88241122e-11 -2.75987677e-10] [-2.21419434e-10 4.74747399e-11 -6.96988535e-11] [-1.21580301e-10 -1.12485077e-10 -1.38119516e-10] [ 5.30070016e-11 5.26888401e-10 -9.34073027e-11] [-7.55194553e-11 2.11809717e-10 -1.59845252e-10] [ 3.28740393e-10 -6.37827846e-11 3.70301928e-10] [ 1.75616577e-10 -3.91076060e-13 1.80142355e-10] [ 1.33829281e-10 3.36437794e-10 -7.97331368e-11] [ 2.43169360e-10 1.34198319e-10 3.74086873e-11] [-3.44448303e-10 -4.42182402e-11 -1.11251910e-10] [-1.43141873e-10 2.14782192e-10 5.80505366e-11] [-5.77910497e-11 -1.78697404e-10 1.05285891e-10] [-1.93855376e-10 3.03613856e-10 -1.28184713e-10] [-3.42388213e-10 2.51530749e-10 -1.78506349e-10] [-1.66558572e-10 3.01090167e-10 -4.13603041e-11] [-4.03908573e-11 -2.28721486e-10 -1.24086953e-10] [ 1.69360914e-10 -1.92579341e-10 -6.73890839e-11] [-1.37066497e-10 -2.51938609e-11 -1.26189614e-10] [-1.61450187e-10 -2.94883895e-10 -7.71641917e-11] [-1.29890099e-10 -5.93745053e-11 -5.81281984e-11] [ 9.89930360e-12 -1.40438827e-10 -2.29897990e-10] [-5.69500003e-11 -2.75393625e-10 1.72584558e-10] [-1.06317399e-10 -2.98642749e-10 1.57061419e-10] [ 1.22455102e-10 -3.52933432e-10 2.58189831e-10]] stress = [ 1.63143588e-10 -1.56952804e-10 1.28658315e-11 6.55726962e-10 -8.05393557e-11 6.41571108e-10] energy per atom = -6.624340231004946 =============================================== 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_167_f_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.