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 16:05:46 -353.593508 0.419220 BFGS: 1 16:05:47 -353.657330 0.377555 BFGS: 2 16:05:47 -353.894424 0.813819 BFGS: 3 16:05:47 -354.191673 0.978928 BFGS: 4 16:05:47 -354.426385 0.899270 BFGS: 5 16:05:47 -354.614874 0.706155 BFGS: 6 16:05:47 -354.764351 0.753786 BFGS: 7 16:05:47 -354.881700 0.780731 BFGS: 8 16:05:47 -354.975011 0.797679 BFGS: 9 16:05:47 -355.053139 0.806231 BFGS: 10 16:05:48 -355.123754 0.802447 BFGS: 11 16:05:48 -355.191630 0.792332 BFGS: 12 16:05:48 -355.258925 0.780252 BFGS: 13 16:05:48 -355.326393 0.768375 BFGS: 14 16:05:48 -355.394220 0.757456 BFGS: 15 16:05:48 -355.462383 0.747605 BFGS: 16 16:05:48 -355.530787 0.738700 BFGS: 17 16:05:48 -355.599315 0.730558 BFGS: 18 16:05:48 -355.667857 0.722997 BFGS: 19 16:05:48 -355.736315 0.715866 BFGS: 20 16:05:48 -355.804611 0.709037 BFGS: 21 16:05:48 -355.872686 0.702412 BFGS: 22 16:05:48 -355.940497 0.695915 BFGS: 23 16:05:49 -356.008018 0.689489 BFGS: 24 16:05:49 -356.075234 0.683089 BFGS: 25 16:05:49 -356.142139 0.676684 BFGS: 26 16:05:49 -356.208734 0.670250 BFGS: 27 16:05:49 -356.275022 0.663770 BFGS: 28 16:05:49 -356.341011 0.657232 BFGS: 29 16:05:49 -356.406707 0.650626 BFGS: 30 16:05:49 -356.472119 0.643946 BFGS: 31 16:05:49 -356.537252 0.637188 BFGS: 32 16:05:49 -356.602112 0.630348 BFGS: 33 16:05:49 -356.666702 0.623425 BFGS: 34 16:05:49 -356.682184 3.556152 BFGS: 35 16:05:50 -356.764618 2.766296 BFGS: 36 16:05:50 -356.851231 2.701848 BFGS: 37 16:05:50 -356.925483 2.196152 BFGS: 38 16:05:50 -356.987650 2.582756 BFGS: 39 16:05:50 -357.052991 2.186541 BFGS: 40 16:05:50 -357.116549 1.587554 BFGS: 41 16:05:50 -357.168507 1.023277 BFGS: 42 16:05:50 -357.219096 0.859110 BFGS: 43 16:05:50 -357.264079 0.570566 BFGS: 44 16:05:50 -357.301870 0.770398 BFGS: 45 16:05:50 -357.341705 0.499012 BFGS: 46 16:05:50 -357.368958 2.128861 BFGS: 47 16:05:51 -357.410121 0.931869 BFGS: 48 16:05:51 -357.445387 1.856317 BFGS: 49 16:05:51 -357.505841 0.398312 BFGS: 50 16:05:51 -357.573986 0.640463 BFGS: 51 16:05:51 -357.612078 0.825889 BFGS: 52 16:05:51 -357.632866 0.695075 BFGS: 53 16:05:51 -357.632073 2.878287 BFGS: 54 16:05:51 -357.645791 1.289050 BFGS: 55 16:05:51 -357.636253 3.577665 BFGS: 56 16:05:51 -357.601786 4.762408 BFGS: 57 16:05:51 -357.612561 3.690351 BFGS: 58 16:05:51 -357.575104 6.858931 BFGS: 59 16:05:51 -357.638339 1.579284 BFGS: 60 16:05:51 -357.604806 5.347851 BFGS: 61 16:05:52 -357.650790 0.418397 BFGS: 62 16:05:52 -357.657728 0.584710 BFGS: 63 16:05:52 -357.661238 0.804269 BFGS: 64 16:05:52 -357.664690 0.896863 BFGS: 65 16:05:52 -357.648180 2.126308 BFGS: 66 16:05:52 -357.670965 0.358185 BFGS: 67 16:05:52 -357.672063 1.030008 BFGS: 68 16:05:52 -357.674492 0.676889 BFGS: 69 16:05:52 -357.676248 0.841625 BFGS: 70 16:05:52 -357.678177 0.402259 BFGS: 71 16:05:52 -357.681686 0.874383 BFGS: 72 16:05:52 -357.683639 0.412517 BFGS: 73 16:05:53 -357.684872 0.584929 BFGS: 74 16:05:53 -357.685767 0.512472 BFGS: 75 16:05:53 -357.680803 1.634743 BFGS: 76 16:05:53 -357.684388 0.314575 BFGS: 77 16:05:53 -357.682811 0.939544 BFGS: 78 16:05:53 -357.686331 0.281541 BFGS: 79 16:05:53 -357.686403 0.562737 BFGS: 80 16:05:53 -357.687111 0.179822 BFGS: 81 16:05:53 -357.686826 0.347762 BFGS: 82 16:05:53 -357.687328 0.098073 BFGS: 83 16:05:53 -357.687361 0.172814 BFGS: 84 16:05:53 -357.687551 0.056780 BFGS: 85 16:05:54 -357.687715 0.052785 BFGS: 86 16:05:54 -357.688160 0.219359 BFGS: 87 16:05:54 -357.688818 0.246453 BFGS: 88 16:05:54 -357.689708 0.183570 BFGS: 89 16:05:54 -357.690281 0.140682 BFGS: 90 16:05:54 -357.690877 0.142993 BFGS: 91 16:05:54 -357.691866 0.250346 BFGS: 92 16:05:54 -357.693347 0.221496 BFGS: 93 16:05:54 -357.694369 0.153055 BFGS: 94 16:05:55 -357.695231 0.151004 BFGS: 95 16:05:55 -357.696167 0.195563 BFGS: 96 16:05:55 -357.697557 0.237858 BFGS: 97 16:05:55 -357.699366 0.177828 BFGS: 98 16:05:55 -357.700970 0.134416 BFGS: 99 16:05:55 -357.702962 0.189199 BFGS: 100 16:05:55 -357.703932 0.491290 BFGS: 101 16:05:55 -357.703882 0.347126 BFGS: 102 16:05:56 -357.706171 0.178293 BFGS: 103 16:05:56 -357.706706 0.091887 BFGS: 104 16:05:56 -357.707067 0.276831 BFGS: 105 16:05:56 -357.708491 0.163097 BFGS: 106 16:05:56 -357.709373 0.157584 BFGS: 107 16:05:56 -357.709824 0.337252 BFGS: 108 16:05:56 -357.708106 0.390627 BFGS: 109 16:05:57 -357.710856 0.088906 BFGS: 110 16:05:57 -357.710860 0.409714 BFGS: 111 16:05:57 -357.712083 0.122419 BFGS: 112 16:05:57 -357.712589 0.083780 BFGS: 113 16:05:57 -357.712884 0.260110 BFGS: 114 16:05:58 -357.712256 0.300179 BFGS: 115 16:05:58 -357.712876 0.138974 BFGS: 116 16:05:58 -357.713272 0.201367 BFGS: 117 16:05:58 -357.713442 0.112497 BFGS: 118 16:05:58 -357.713434 0.184430 BFGS: 119 16:05:58 -357.713325 0.192900 BFGS: 120 16:05:58 -357.713517 0.153334 BFGS: 121 16:05:59 -357.713648 0.144536 BFGS: 122 16:05:59 -357.713686 0.120307 BFGS: 123 16:05:59 -357.713724 0.137207 BFGS: 124 16:05:59 -357.713766 0.108023 BFGS: 125 16:05:59 -357.713838 0.121100 BFGS: 126 16:05:59 -357.713936 0.082650 BFGS: 127 16:05:59 -357.713838 0.164996 BFGS: 128 16:05:59 -357.713987 0.106651 BFGS: 129 16:05:59 -357.713985 0.072926 BFGS: 130 16:06:00 -357.714047 0.082250 BFGS: 131 16:06:00 -357.713812 0.168513 BFGS: 132 16:06:00 -357.714064 0.050033 BFGS: 133 16:06:00 -357.713969 0.120259 BFGS: 134 16:06:00 -357.714104 0.050936 BFGS: 135 16:06:00 -357.714049 0.099382 BFGS: 136 16:06:00 -357.714138 0.049250 BFGS: 137 16:06:00 -357.714056 0.097587 BFGS: 138 16:06:00 -357.714155 0.038737 BFGS: 139 16:06:01 -357.714057 0.109848 BFGS: 140 16:06:01 -357.714171 0.034785 BFGS: 141 16:06:01 -357.714075 0.096410 BFGS: 142 16:06:01 -357.714183 0.023182 BFGS: 143 16:06:01 -357.714140 0.072872 BFGS: 144 16:06:01 -357.714197 0.016270 BFGS: 145 16:06:01 -357.714175 0.042905 BFGS: 146 16:06:01 -357.714199 0.028930 BFGS: 147 16:06:01 -357.714161 0.074498 BFGS: 148 16:06:01 -357.714209 0.026343 BFGS: 149 16:06:01 -357.714151 0.082018 BFGS: 150 16:06:02 -357.714221 0.011772 BFGS: 151 16:06:02 -357.714212 0.033691 BFGS: 152 16:06:02 -357.714231 0.020179 BFGS: 153 16:06:02 -357.714220 0.034408 BFGS: 154 16:06:02 -357.714247 0.009087 BFGS: 155 16:06:02 -357.714252 0.033507 BFGS: 156 16:06:02 -357.714269 0.025948 BFGS: 157 16:06:02 -357.714278 0.032433 BFGS: 158 16:06:02 -357.714293 0.023549 BFGS: 159 16:06:02 -357.714292 0.032890 BFGS: 160 16:06:02 -357.714306 0.021585 BFGS: 161 16:06:02 -357.714310 0.023502 BFGS: 162 16:06:02 -357.714321 0.012208 BFGS: 163 16:06:02 -357.714336 0.020648 BFGS: 164 16:06:02 -357.714348 0.027439 BFGS: 165 16:06:02 -357.714354 0.027560 BFGS: 166 16:06:02 -357.714359 0.011690 BFGS: 167 16:06:02 -357.714362 0.009829 BFGS: 168 16:06:02 -357.714365 0.005431 BFGS: 169 16:06:02 -357.714369 0.005474 BFGS: 170 16:06:03 -357.714370 0.007203 BFGS: 171 16:06:03 -357.714371 0.003438 BFGS: 172 16:06:03 -357.714371 0.001944 BFGS: 173 16:06:03 -357.714372 0.001849 BFGS: 174 16:06:03 -357.714372 0.001909 BFGS: 175 16:06:03 -357.714372 0.001028 BFGS: 176 16:06:03 -357.714372 0.000870 BFGS: 177 16:06:03 -357.714372 0.000551 BFGS: 178 16:06:03 -357.714372 0.000444 BFGS: 179 16:06:03 -357.714372 0.000431 BFGS: 180 16:06:03 -357.714372 0.000212 BFGS: 181 16:06:03 -357.714372 0.000265 BFGS: 182 16:06:03 -357.714372 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0.000000 BFGS: 633 16:06:42 -357.714372 0.000000 BFGS: 634 16:06:42 -357.714372 0.000000 BFGS: 635 16:06:42 -357.714372 0.000000 BFGS: 636 16:06:42 -357.714372 0.000000 BFGS: 637 16:06:42 -357.714372 0.000000 BFGS: 638 16:06:42 -357.714372 0.000000 BFGS: 639 16:06:42 -357.714372 0.000000 BFGS: 640 16:06:42 -357.714372 0.000000 BFGS: 641 16:06:42 -357.714372 0.000000 BFGS: 642 16:06:43 -357.714372 0.000000 BFGS: 643 16:06:43 -357.714372 0.000000 BFGS: 644 16:06:43 -357.714372 0.000000 BFGS: 645 16:06:43 -357.714372 0.000000 BFGS: 646 16:06:43 -357.714372 0.000000 BFGS: 647 16:06:43 -357.714372 0.000000 BFGS: 648 16:06:43 -357.714372 0.000000 BFGS: 649 16:06:43 -357.714372 0.000000 BFGS: 650 16:06:43 -357.714372 0.000000 BFGS: 651 16:06:43 -357.714372 0.000000 BFGS: 652 16:06:43 -357.714372 0.000000 BFGS: 653 16:06:43 -357.714372 0.000000 BFGS: 654 16:06:44 -357.714372 0.000000 BFGS: 655 16:06:44 -357.714372 0.000000 BFGS: 656 16:06:44 -357.714372 0.000000 BFGS: 657 16:06:44 -357.714372 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0.000000 BFGS: 783 16:06:53 -357.714372 0.000000 BFGS: 784 16:06:53 -357.714372 0.000000 BFGS: 785 16:06:53 -357.714372 0.000000 BFGS: 786 16:06:53 -357.714372 0.000000 BFGS: 787 16:06:53 -357.714372 0.000000 BFGS: 788 16:06:53 -357.714372 0.000000 BFGS: 789 16:06:53 -357.714372 0.000000 BFGS: 790 16:06:54 -357.714372 0.000000 BFGS: 791 16:06:54 -357.714372 0.000000 BFGS: 792 16:06:54 -357.714372 0.000000 BFGS: 793 16:06:54 -357.714372 0.000000 BFGS: 794 16:06:54 -357.714372 0.000000 BFGS: 795 16:06:54 -357.714372 0.000000 BFGS: 796 16:06:54 -357.714372 0.000000 BFGS: 797 16:06:54 -357.714372 0.000000 BFGS: 798 16:06:54 -357.714372 0.000000 BFGS: 799 16:06:54 -357.714372 0.000000 BFGS: 800 16:06:54 -357.714372 0.000000 BFGS: 801 16:06:54 -357.714372 0.000000 BFGS: 802 16:06:54 -357.714372 0.000000 BFGS: 803 16:06:54 -357.714372 0.000000 BFGS: 804 16:06:54 -357.714372 0.000000 BFGS: 805 16:06:54 -357.714372 0.000000 BFGS: 806 16:06:55 -357.714372 0.000000 BFGS: 807 16:06:55 -357.714372 0.000000 BFGS: 808 16:06:55 -357.714372 0.000000 BFGS: 809 16:06:55 -357.714372 0.000000 BFGS: 810 16:06:55 -357.714372 0.000000 BFGS: 811 16:06:55 -357.714372 0.000000 BFGS: 812 16:06:55 -357.714372 0.000000 BFGS: 813 16:06:55 -357.714372 0.000000 BFGS: 814 16:06:55 -357.714372 0.000000 BFGS: 815 16:06:55 -357.714372 0.000000 BFGS: 816 16:06:55 -357.714372 0.000000 BFGS: 817 16:06:55 -357.714372 0.000000 Minimization converged after 817 steps. Maximum force component: 5.274729264481692e-10 eV/Angstrom Maximum stress component: 7.962142261989944e-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([[8.043301503986617, 0.0010324699639999186, -0.004607933997586691], [4.02075672889295, 6.966220810199518, -0.0021115413811323147], [0.005664481746799946, -0.00027241595385821515, 9.887490807690456]]) forces = [[ 1.66505393e-10 -1.19516841e-10 -6.33543218e-11] [ 5.80183679e-11 -2.50626270e-10 1.98294936e-10] [-6.64196476e-11 -1.92963562e-10 2.37173114e-10] [-2.80617243e-10 -2.17574667e-10 1.58492680e-10] [-3.53469462e-10 -6.03205680e-11 -3.57835428e-11] [-2.67422698e-10 -1.28524080e-10 1.79922244e-10] [ 1.70331377e-11 3.82581918e-11 -2.78331021e-10] [ 5.03657532e-11 -1.27075954e-10 -2.86067690e-10] [ 1.88443719e-10 -1.63741402e-10 -2.29929617e-10] [-6.60453968e-11 5.55177619e-11 4.70659782e-12] [ 2.91636479e-10 8.20046878e-11 -1.14037065e-10] [ 1.28921485e-10 -5.43561862e-11 -3.86164434e-11] [ 7.04195036e-11 9.38511491e-11 -1.29774733e-10] [-1.00619513e-11 1.84229437e-10 -2.17608043e-10] [ 4.24706936e-11 2.44526066e-10 -1.51450685e-10] [-1.48835888e-10 -1.60119196e-10 3.16214388e-10] [-9.07324580e-11 -1.07913858e-10 4.11948205e-10] [-5.40631984e-11 -9.57555979e-11 3.12735282e-10] [ 5.42117323e-11 3.67535120e-10 -1.77720366e-10] [ 1.09867671e-10 -3.63292578e-10 2.25121807e-10] [-1.77282966e-10 1.24503352e-10 1.36196610e-10] [-1.26511635e-10 1.68615698e-10 1.30693192e-10] [ 8.96976937e-11 -5.75493819e-11 -2.76211887e-10] [ 1.35723544e-10 8.93416452e-11 -3.82492260e-10] [ 2.19406267e-10 8.60549826e-11 -3.85761034e-10] [ 7.47803486e-11 -1.74107916e-10 2.63623796e-10] [-4.09628442e-11 -1.84493677e-10 2.45151531e-10] [-2.40318460e-11 -1.67710235e-10 1.37782064e-10] [ 3.02332104e-10 1.66569175e-10 -1.22176602e-10] [ 2.09842511e-10 2.58069607e-11 -9.73638808e-11] [-1.46943617e-10 -4.38925007e-11 2.35247266e-10] [-1.60735454e-10 5.54710162e-11 2.77081681e-10] [-1.51324731e-10 -6.67802758e-11 2.64048894e-10] [ 4.87219848e-11 5.27472926e-10 -2.83648709e-10] [-4.96274168e-11 3.93456496e-10 -2.96100068e-10] [ 1.46023472e-10 7.83519499e-11 -8.72784484e-11] [ 2.05089279e-10 8.14922019e-11 8.76716456e-11] [ 1.89778970e-10 9.15264253e-11 6.92904067e-12] [ 3.02179150e-10 8.95208907e-12 -4.40295023e-11] [-1.68158321e-10 1.49725676e-10 5.14955597e-11] [-2.12831183e-10 1.82864668e-10 1.48185547e-10] [-1.62909214e-10 1.55095006e-10 1.45231493e-10] [ 8.34092795e-11 4.15475460e-10 -1.77221016e-10] [ 5.65731218e-12 4.11754129e-10 -2.13810589e-10] [ 1.43588072e-10 4.40158160e-10 -1.03854481e-10] [ 1.00756348e-10 -1.68443592e-10 -2.48950151e-10] [ 1.56391289e-10 -1.57012514e-10 -5.29778044e-11] [ 1.63479730e-10 -1.37019271e-10 -7.67242381e-11] [-1.55009922e-10 -1.19514065e-10 -5.18156906e-11] [-2.45919840e-10 -3.61519148e-11 -7.20214288e-11] [-1.71170411e-10 -6.58612609e-11 -5.90857363e-11] [-1.03328457e-10 -4.70484068e-10 2.26431845e-10] [-1.11929188e-10 -3.91417648e-10 2.09496753e-10] [-2.08410400e-10 -4.36380654e-10 1.44331769e-10]] stress = [-2.20517272e-10 2.26737543e-10 5.79684367e-12 -4.38543609e-10 -3.48215681e-10 7.96214226e-10] energy per atom = -6.624340231004947 =============================================== 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.