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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 20:02:00 -335.160276 15.921845 BFGS: 1 20:02:01 -359.457042 15.618888 BFGS: 2 20:02:01 -383.188809 11.625566 BFGS: 3 20:02:02 -400.881688 9.838615 BFGS: 4 20:02:02 -414.485492 10.582195 BFGS: 5 20:02:03 -425.834737 7.543240 BFGS: 6 20:02:03 -432.852122 6.229865 BFGS: 7 20:02:04 -438.062076 5.820621 BFGS: 8 20:02:04 -442.295223 6.744196 BFGS: 9 20:02:05 -446.082769 7.521433 BFGS: 10 20:02:05 -449.705528 8.230781 BFGS: 11 20:02:06 -453.633007 9.051878 BFGS: 12 20:02:06 -456.912068 9.553185 BFGS: 13 20:02:06 -460.255634 10.014545 BFGS: 14 20:02:07 -463.745368 10.461928 BFGS: 15 20:02:07 -467.509863 10.927425 BFGS: 16 20:02:08 -471.546460 11.399155 BFGS: 17 20:02:08 -475.976293 11.899230 BFGS: 18 20:02:09 -480.516375 12.457577 BFGS: 19 20:02:09 -485.367100 12.874725 BFGS: 20 20:02:09 -490.960397 13.358215 BFGS: 21 20:02:10 -497.313603 13.860061 BFGS: 22 20:02:10 -504.579690 14.362450 BFGS: 23 20:02:11 -512.937246 14.852104 BFGS: 24 20:02:11 -522.560737 15.304032 BFGS: 25 20:02:12 -533.498105 15.694331 BFGS: 26 20:02:12 -545.344315 16.001790 BFGS: 27 20:02:13 -555.054474 16.219031 BFGS: 28 20:02:13 -563.641230 16.423879 BFGS: 29 20:02:14 -570.253662 16.526066 BFGS: 30 20:02:14 -575.055628 16.577697 BFGS: 31 20:02:14 -578.287306 16.602634 BFGS: 32 20:02:15 -580.630154 16.606581 BFGS: 33 20:02:15 -582.644934 16.593482 BFGS: 34 20:02:16 -584.523276 16.566643 BFGS: 35 20:02:16 -586.293278 16.526650 BFGS: 36 20:02:17 -587.983961 16.469949 BFGS: 37 20:02:17 -589.619824 16.409556 BFGS: 38 20:02:18 -591.205744 16.340749 BFGS: 39 20:02:18 -592.752450 16.264718 BFGS: 40 20:02:19 -594.273074 16.188946 BFGS: 41 20:02:19 -595.768909 16.111358 BFGS: 42 20:02:20 -597.244678 16.032069 BFGS: 43 20:02:20 -598.708342 15.953750 BFGS: 44 20:02:21 -600.158081 15.874980 BFGS: 45 20:02:21 -601.596151 15.794226 BFGS: 46 20:02:21 -603.027149 15.715077 BFGS: 47 20:02:22 -604.449018 15.635508 BFGS: 48 20:02:22 -605.863260 15.555103 BFGS: 49 20:02:23 -607.274102 15.474788 BFGS: 50 20:02:23 -608.678884 15.394146 BFGS: 51 20:02:24 -610.079625 15.312398 BFGS: 52 20:02:24 -611.479142 15.230620 BFGS: 53 20:02:25 -612.876120 15.147789 BFGS: 54 20:02:25 -614.273420 15.062036 BFGS: 55 20:02:26 -615.670920 14.972778 BFGS: 56 20:02:26 -617.070793 14.880963 BFGS: 57 20:02:27 -618.474518 14.784346 BFGS: 58 20:02:27 -619.881154 14.682926 BFGS: 59 20:02:28 -621.289242 14.577573 BFGS: 60 20:02:28 -622.696313 14.466825 BFGS: 61 20:02:28 -624.101720 14.352530 BFGS: 62 20:02:29 -625.505176 14.235278 BFGS: 63 20:02:29 -626.905547 14.114929 BFGS: 64 20:02:30 -628.303838 13.991506 BFGS: 65 20:02:30 -629.699304 13.865676 BFGS: 66 20:02:31 -631.092645 13.739369 BFGS: 67 20:02:31 -632.485438 13.609967 BFGS: 68 20:02:32 -633.877984 13.477389 BFGS: 69 20:02:32 -635.272006 13.343734 BFGS: 70 20:02:33 -636.669020 13.207742 BFGS: 71 20:02:33 -638.068870 13.067681 BFGS: 72 20:02:34 -639.470838 12.926099 BFGS: 73 20:02:34 -640.875488 12.780080 BFGS: 74 20:02:34 -642.282338 12.632249 BFGS: 75 20:02:35 -643.692148 12.485668 BFGS: 76 20:02:35 -645.104466 12.335033 BFGS: 77 20:02:36 -646.519916 12.185536 BFGS: 78 20:02:36 -647.936712 12.031850 BFGS: 79 20:02:37 -649.355310 11.875652 BFGS: 80 20:02:37 -650.775678 11.719119 BFGS: 81 20:02:38 -652.197545 11.562611 BFGS: 82 20:02:38 -653.620876 11.408065 BFGS: 83 20:02:39 -655.046831 11.259775 BFGS: 84 20:02:39 -656.476165 11.116984 BFGS: 85 20:02:40 -657.906913 10.971349 BFGS: 86 20:02:40 -659.341603 10.831019 BFGS: 87 20:02:41 -660.778301 10.684816 BFGS: 88 20:02:41 -662.217349 10.537404 BFGS: 89 20:02:41 -663.660705 10.391180 BFGS: 90 20:02:42 -665.105975 10.242266 BFGS: 91 20:02:42 -666.554551 10.094282 BFGS: 92 20:02:43 -668.006237 9.946591 BFGS: 93 20:02:43 -669.459835 9.797653 BFGS: 94 20:02:44 -670.916852 9.650190 BFGS: 95 20:02:44 -672.376436 9.505885 BFGS: 96 20:02:45 -673.838519 9.364511 BFGS: 97 20:02:45 -675.302305 9.224064 BFGS: 98 20:02:46 -676.769512 9.091429 BFGS: 99 20:02:46 -678.238353 8.955891 BFGS: 100 20:02:47 -679.711416 8.825188 BFGS: 101 20:02:47 -681.186528 8.715520 BFGS: 102 20:02:48 -682.662155 8.792120 BFGS: 103 20:02:48 -684.141946 8.840069 BFGS: 104 20:02:49 -685.623076 8.941534 BFGS: 105 20:02:49 -687.104736 8.971317 BFGS: 106 20:02:50 -688.592832 9.124005 BFGS: 107 20:02:50 -690.082162 9.416420 BFGS: 108 20:02:51 -691.574254 9.843271 BFGS: 109 20:02:51 -693.075115 10.272637 BFGS: 110 20:02:52 -694.578653 10.565052 BFGS: 111 20:02:52 -696.085240 11.075569 BFGS: 112 20:02:53 -697.600665 11.291560 BFGS: 113 20:02:53 -699.115509 11.621128 BFGS: 114 20:02:54 -700.631496 11.913972 BFGS: 115 20:02:54 -702.153070 11.937317 BFGS: 116 20:02:55 -703.670242 12.035877 BFGS: 117 20:02:55 -705.188475 11.971864 BFGS: 118 20:02:56 -706.706651 11.777368 BFGS: 119 20:02:57 -708.219574 11.530488 BFGS: 120 20:02:57 -709.729377 11.296518 BFGS: 121 20:02:58 -711.236450 10.795369 BFGS: 122 20:02:58 -712.734339 10.449847 BFGS: 123 20:02:59 -714.229226 10.030986 BFGS: 124 20:02:59 -715.716541 9.501436 BFGS: 125 20:03:00 -717.196398 9.136234 BFGS: 126 20:03:01 -718.675039 8.688962 BFGS: 127 20:03:01 -720.143194 8.174918 BFGS: 128 20:03:02 -721.611027 7.915762 BFGS: 129 20:03:02 -723.074225 7.918968 BFGS: 130 20:03:03 -724.531090 7.911587 BFGS: 131 20:03:03 -725.988824 7.915136 BFGS: 132 20:03:04 -727.443548 7.903815 BFGS: 133 20:03:05 -728.894276 7.889543 BFGS: 134 20:03:05 -730.348315 7.882339 BFGS: 135 20:03:06 -731.800190 7.859271 BFGS: 136 20:03:06 -733.258751 7.850240 BFGS: 137 20:03:07 -734.716036 7.809356 BFGS: 138 20:03:08 -736.179258 7.802453 BFGS: 139 20:03:08 -737.644658 7.772505 BFGS: 140 20:03:09 -739.114076 7.742621 BFGS: 141 20:03:09 -740.592968 7.722606 BFGS: 142 20:03:10 -742.056946 7.697661 BFGS: 143 20:03:11 -743.483093 7.665707 BFGS: 144 20:03:11 -744.882633 7.651826 BFGS: 145 20:03:12 -746.250126 7.637382 BFGS: 146 20:03:12 -747.592667 7.661822 BFGS: 147 20:03:13 -748.918721 7.733581 BFGS: 148 20:03:13 -750.234771 7.798691 BFGS: 149 20:03:14 -751.534340 7.867223 BFGS: 150 20:03:14 -752.835295 7.940691 BFGS: 151 20:03:15 -754.127616 8.011312 BFGS: 152 20:03:16 -755.418474 8.550704 BFGS: 153 20:03:16 -756.707056 9.405643 BFGS: 154 20:03:17 -757.994579 10.239519 BFGS: 155 20:03:17 -759.280853 11.089458 BFGS: 156 20:03:18 -760.565246 11.937453 BFGS: 157 20:03:19 -761.846771 12.792894 BFGS: 158 20:03:19 -763.125098 13.629859 BFGS: 159 20:03:20 -764.399406 14.495921 BFGS: 160 20:03:20 -765.669987 15.302249 BFGS: 161 20:03:21 -766.936814 16.155602 BFGS: 162 20:03:22 -768.199604 16.936743 BFGS: 163 20:03:22 -769.458130 17.741598 BFGS: 164 20:03:23 -770.712938 18.479908 BFGS: 165 20:03:23 -771.962581 19.223805 BFGS: 166 20:03:24 -773.207708 19.868683 BFGS: 167 20:03:25 -774.447268 20.578177 BFGS: 168 20:03:25 -775.681335 21.035016 BFGS: 169 20:03:26 -776.909741 21.741516 BFGS: 170 20:03:27 -778.132825 22.044013 BFGS: 171 20:03:27 -779.351477 22.607805 BFGS: 172 20:03:28 -780.566813 22.871751 BFGS: 173 20:03:28 -781.779957 23.245790 BFGS: 174 20:03:29 -782.992106 23.434269 BFGS: 175 20:03:29 -784.203112 23.643526 BFGS: 176 20:03:30 -785.414081 23.708903 BFGS: 177 20:03:31 -786.623937 23.732661 BFGS: 178 20:03:31 -787.832835 23.631807 BFGS: 179 20:03:32 -789.039022 23.439801 BFGS: 180 20:03:33 -790.243336 23.145960 BFGS: 181 20:03:34 -791.444752 22.730677 BFGS: 182 20:03:34 -792.644260 22.232976 BFGS: 183 20:03:35 -793.841345 21.610420 BFGS: 184 20:03:36 -795.036583 20.909664 BFGS: 185 20:03:36 -796.230097 20.099954 BFGS: 186 20:03:37 -797.422113 20.402382 BFGS: 187 20:03:38 -798.612126 20.615146 BFGS: 188 20:03:38 -799.799919 20.926668 BFGS: 189 20:03:39 -800.983418 21.083538 BFGS: 190 20:03:40 -802.161642 21.429811 BFGS: 191 20:03:41 -803.331904 21.502593 BFGS: 192 20:03:42 -804.491689 22.010718 BFGS: 193 20:03:42 -805.642688 23.601823 BFGS: 194 20:03:43 -806.783771 25.271711 BFGS: 195 20:03:44 -807.922888 26.896665 BFGS: 196 20:03:45 -809.062305 28.546490 BFGS: 197 20:03:45 -810.204049 30.183177 BFGS: 198 20:03:46 -811.348900 31.922579 BFGS: 199 20:03:46 -812.494722 33.471033 BFGS: 200 20:03:47 -813.641060 35.430285 BFGS: 201 20:03:48 -814.784926 36.680737 BFGS: 202 20:03:48 -815.923500 38.797904 BFGS: 203 20:03:49 -817.055324 39.915123 BFGS: 204 20:03:50 -818.179277 41.706946 BFGS: 205 20:03:50 -819.291988 43.133182 BFGS: 206 20:03:51 -820.397505 44.236079 BFGS: 207 20:03:52 -821.490845 45.810597 BFGS: 208 20:03:52 -822.576353 46.684216 BFGS: 209 20:03:53 -823.654223 47.835391 BFGS: 210 20:03:54 -824.726298 48.955435 BFGS: 211 20:03:55 -825.797775 49.513892 BFGS: 212 20:03:55 -826.867497 50.588718 BFGS: 213 20:03:56 -827.937637 51.246327 BFGS: 214 20:03:57 -829.007309 52.028535 BFGS: 215 20:03:58 -830.076972 52.623189 BFGS: 216 20:03:58 -831.143900 53.255583 BFGS: 217 20:03:59 -832.208323 53.657715 BFGS: 218 20:03:59 -833.268790 54.202247 BFGS: 219 20:04:00 -834.325203 54.350062 BFGS: 220 20:04:01 -835.378625 54.711971 BFGS: 221 20:04:01 -836.431076 54.861796 BFGS: 222 20:04:02 -837.482103 54.964689 BFGS: 223 20:04:03 -838.535675 55.041418 BFGS: 224 20:04:03 -839.588643 55.055607 BFGS: 225 20:04:04 -840.643173 55.004646 BFGS: 226 20:04:05 -841.697143 54.962405 BFGS: 227 20:04:06 -842.750936 54.826873 BFGS: 228 20:04:06 -843.802841 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20:10:25 -1640.024335 18.590664 BFGS: 610 20:10:26 -1640.537734 18.919461 BFGS: 611 20:10:27 -1641.070713 19.070824 BFGS: 612 20:10:28 -1641.652664 19.162368 BFGS: 613 20:10:29 -1642.319843 18.840011 BFGS: 614 20:10:30 -1642.969877 18.478216 BFGS: 615 20:10:31 -1643.872553 17.355643 BFGS: 616 20:10:32 -1644.575120 16.845704 BFGS: 617 20:10:33 -1645.587568 15.657194 BFGS: 618 20:10:34 -1646.368494 15.071214 BFGS: 619 20:10:35 -1647.206041 14.178421 BFGS: 620 20:10:37 -1647.999023 13.891810 BFGS: 621 20:10:38 -1648.601542 12.896908 BFGS: 622 20:10:39 -1649.074310 12.706278 BFGS: 623 20:10:40 -1649.467717 11.953804 BFGS: 624 20:10:41 -1649.821454 12.703323 BFGS: 625 20:10:42 -1650.123670 12.943378 BFGS: 626 20:10:43 -1650.408162 13.876172 BFGS: 627 20:10:44 -1650.776649 14.376856 BFGS: 628 20:10:46 -1651.098214 14.310840 BFGS: 629 20:10:47 -1651.406644 13.847899 BFGS: 630 20:10:48 -1651.755033 12.479373 BFGS: 631 20:10:49 -1652.099679 11.602707 BFGS: 632 20:10:50 -1652.425516 10.111131 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0.118826 BFGS: 900 20:15:49 -1673.272419 0.123168 BFGS: 901 20:15:50 -1673.272440 0.124054 BFGS: 902 20:15:51 -1673.272469 0.129883 BFGS: 903 20:15:52 -1673.272510 0.137019 BFGS: 904 20:15:53 -1673.272572 0.138158 BFGS: 905 20:15:54 -1673.272655 0.125854 BFGS: 906 20:15:55 -1673.272754 0.098631 BFGS: 907 20:15:56 -1673.272842 0.068491 BFGS: 908 20:15:57 -1673.272905 0.053897 BFGS: 909 20:15:58 -1673.272946 0.049309 BFGS: 910 20:15:59 -1673.272978 0.043610 BFGS: 911 20:16:00 -1673.272997 0.039333 BFGS: 912 20:16:01 -1673.273010 0.032839 BFGS: 913 20:16:02 -1673.273019 0.028616 BFGS: 914 20:16:03 -1673.273027 0.024865 BFGS: 915 20:16:04 -1673.273035 0.020894 BFGS: 916 20:16:05 -1673.273042 0.018999 BFGS: 917 20:16:07 -1673.273049 0.018723 BFGS: 918 20:16:08 -1673.273055 0.019623 BFGS: 919 20:16:09 -1673.273061 0.017077 BFGS: 920 20:16:10 -1673.273066 0.018035 BFGS: 921 20:16:11 -1673.273071 0.014909 BFGS: 922 20:16:12 -1673.273074 0.009546 BFGS: 923 20:16:13 -1673.273076 0.007220 BFGS: 924 20:16:14 -1673.273077 0.005567 BFGS: 925 20:16:15 -1673.273078 0.004474 BFGS: 926 20:16:16 -1673.273078 0.003363 BFGS: 927 20:16:17 -1673.273078 0.002373 BFGS: 928 20:16:18 -1673.273078 0.002055 BFGS: 929 20:16:19 -1673.273078 0.001464 BFGS: 930 20:16:20 -1673.273078 0.001061 BFGS: 931 20:16:21 -1673.273078 0.000893 BFGS: 932 20:16:22 -1673.273078 0.000849 BFGS: 933 20:16:23 -1673.273078 0.000805 BFGS: 934 20:16:25 -1673.273078 0.000792 BFGS: 935 20:16:26 -1673.273078 0.000757 BFGS: 936 20:16:27 -1673.273078 0.000730 BFGS: 937 20:16:28 -1673.273078 0.000739 BFGS: 938 20:16:29 -1673.273078 0.000734 BFGS: 939 20:16:30 -1673.273078 0.000722 BFGS: 940 20:16:31 -1673.273078 0.000712 BFGS: 941 20:16:32 -1673.273078 0.000705 BFGS: 942 20:16:34 -1673.273078 0.000707 BFGS: 943 20:16:35 -1673.273078 0.000718 BFGS: 944 20:16:36 -1673.273078 0.000738 BFGS: 945 20:16:37 -1673.273078 0.000757 BFGS: 946 20:16:39 -1673.273078 0.000765 BFGS: 947 20:16:40 -1673.273078 0.000749 BFGS: 948 20:16:41 -1673.273078 0.000796 BFGS: 949 20:16:42 -1673.273079 0.000770 BFGS: 950 20:16:43 -1673.273079 0.000665 BFGS: 951 20:16:45 -1673.273079 0.000515 BFGS: 952 20:16:46 -1673.273079 0.000350 BFGS: 953 20:16:47 -1673.273079 0.000223 BFGS: 954 20:16:48 -1673.273079 0.000137 BFGS: 955 20:16:49 -1673.273079 0.000106 BFGS: 956 20:16:50 -1673.273079 0.000075 BFGS: 957 20:16:51 -1673.273079 0.000039 BFGS: 958 20:16:52 -1673.273079 0.000021 BFGS: 959 20:16:53 -1673.273079 0.000013 BFGS: 960 20:16:55 -1673.273079 0.000010 BFGS: 961 20:16:56 -1673.273079 0.000007 BFGS: 962 20:16:57 -1673.273079 0.000006 BFGS: 963 20:16:58 -1673.273079 0.000006 BFGS: 964 20:16:59 -1673.273079 0.000005 BFGS: 965 20:17:00 -1673.273079 0.000005 BFGS: 966 20:17:01 -1673.273079 0.000005 BFGS: 967 20:17:02 -1673.273079 0.000004 BFGS: 968 20:17:03 -1673.273079 0.000004 BFGS: 969 20:17:05 -1673.273079 0.000004 BFGS: 970 20:17:06 -1673.273079 0.000004 BFGS: 971 20:17:07 -1673.273079 0.000003 BFGS: 972 20:17:08 -1673.273079 0.000003 BFGS: 973 20:17:10 -1673.273079 0.000003 BFGS: 974 20:17:11 -1673.273079 0.000003 BFGS: 975 20:17:12 -1673.273079 0.000003 BFGS: 976 20:17:13 -1673.273079 0.000002 BFGS: 977 20:17:14 -1673.273079 0.000002 BFGS: 978 20:17:15 -1673.273079 0.000002 BFGS: 979 20:17:16 -1673.273079 0.000002 BFGS: 980 20:17:18 -1673.273079 0.000002 BFGS: 981 20:17:19 -1673.273079 0.000002 BFGS: 982 20:17:20 -1673.273079 0.000002 BFGS: 983 20:17:21 -1673.273079 0.000001 BFGS: 984 20:17:22 -1673.273079 0.000001 BFGS: 985 20:17:23 -1673.273079 0.000001 BFGS: 986 20:17:24 -1673.273079 0.000001 BFGS: 987 20:17:25 -1673.273079 0.000001 BFGS: 988 20:17:26 -1673.273079 0.000001 BFGS: 989 20:17:27 -1673.273079 0.000001 BFGS: 990 20:17:29 -1673.273079 0.000001 BFGS: 991 20:17:30 -1673.273079 0.000001 BFGS: 992 20:17:31 -1673.273079 0.000001 BFGS: 993 20:17:32 -1673.273079 0.000001 BFGS: 994 20:17:33 -1673.273079 0.000001 BFGS: 995 20:17:34 -1673.273079 0.000001 BFGS: 996 20:17:35 -1673.273079 0.000001 BFGS: 997 20:17:36 -1673.273079 0.000001 BFGS: 998 20:17:37 -1673.273079 0.000001 BFGS: 999 20:17:39 -1673.273079 0.000001 BFGS: 1000 20:17:40 -1673.273079 0.000000 BFGS: 1001 20:17:41 -1673.273079 0.000000 BFGS: 1002 20:17:42 -1673.273079 0.000000 BFGS: 1003 20:17:43 -1673.273079 0.000000 BFGS: 1004 20:17:44 -1673.273079 0.000000 BFGS: 1005 20:17:45 -1673.273079 0.000000 BFGS: 1006 20:17:46 -1673.273079 0.000000 BFGS: 1007 20:17:47 -1673.273079 0.000000 BFGS: 1008 20:17:48 -1673.273079 0.000000 BFGS: 1009 20:17:49 -1673.273079 0.000000 BFGS: 1010 20:17:50 -1673.273079 0.000000 BFGS: 1011 20:17:51 -1673.273079 0.000000 BFGS: 1012 20:17:52 -1673.273079 0.000000 BFGS: 1013 20:17:54 -1673.273079 0.000000 BFGS: 1014 20:17:55 -1673.273079 0.000000 BFGS: 1015 20:17:56 -1673.273079 0.000000 BFGS: 1016 20:17:57 -1673.273079 0.000000 BFGS: 1017 20:17:58 -1673.273079 0.000000 BFGS: 1018 20:17:59 -1673.273079 0.000000 BFGS: 1019 20:18:00 -1673.273079 0.000000 BFGS: 1020 20:18:01 -1673.273079 0.000000 BFGS: 1021 20:18:02 -1673.273079 0.000000 BFGS: 1022 20:18:03 -1673.273079 0.000000 BFGS: 1023 20:18:04 -1673.273079 0.000000 BFGS: 1024 20:18:05 -1673.273079 0.000000 BFGS: 1025 20:18:06 -1673.273079 0.000000 BFGS: 1026 20:18:07 -1673.273079 0.000000 BFGS: 1027 20:18:08 -1673.273079 0.000000 BFGS: 1028 20:18:09 -1673.273079 0.000000 BFGS: 1029 20:18:10 -1673.273079 0.000000 BFGS: 1030 20:18:11 -1673.273079 0.000000 BFGS: 1031 20:18:12 -1673.273079 0.000000 BFGS: 1032 20:18:14 -1673.273079 0.000000 BFGS: 1033 20:18:15 -1673.273079 0.000000 BFGS: 1034 20:18:16 -1673.273079 0.000000 BFGS: 1035 20:18:17 -1673.273079 0.000000 BFGS: 1036 20:18:18 -1673.273079 0.000000 BFGS: 1037 20:18:19 -1673.273079 0.000000 BFGS: 1038 20:18:20 -1673.273079 0.000000 BFGS: 1039 20:18:21 -1673.273079 0.000000 BFGS: 1040 20:18:23 -1673.273079 0.000000 BFGS: 1041 20:18:24 -1673.273079 0.000000 BFGS: 1042 20:18:25 -1673.273079 0.000000 BFGS: 1043 20:18:26 -1673.273079 0.000000 BFGS: 1044 20:18:27 -1673.273079 0.000000 BFGS: 1045 20:18:28 -1673.273079 0.000000 BFGS: 1046 20:18:29 -1673.273079 0.000000 BFGS: 1047 20:18:30 -1673.273079 0.000000 BFGS: 1048 20:18:32 -1673.273079 0.000000 BFGS: 1049 20:18:33 -1673.273079 0.000000 BFGS: 1050 20:18:34 -1673.273079 0.000000 BFGS: 1051 20:18:35 -1673.273079 0.000000 BFGS: 1052 20:18:36 -1673.273079 0.000000 BFGS: 1053 20:18:37 -1673.273079 0.000000 BFGS: 1054 20:18:38 -1673.273079 0.000000 BFGS: 1055 20:18:39 -1673.273079 0.000000 BFGS: 1056 20:18:40 -1673.273079 0.000000 BFGS: 1057 20:18:41 -1673.273079 0.000000 BFGS: 1058 20:18:42 -1673.273079 0.000000 Minimization converged after 1058 steps. Maximum force component: 1.5092825451446285e-08 eV/Angstrom Maximum stress component: 3.358589856615492e-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 = [[0.27249862 0.32474931 0.49253159] [0.52620952 0.18433716 0.48663973] [0.34663417 0.20964375 0.98074993] [0.64129744 0.61709392 0.10582963] [0.52319177 0.62757967 0.27582476] [0.07792692 0.90866191 0.78650392] [0.41000784 0.73041357 0.03276146] [0.02445767 0.46184741 0.47557618] [0.60366114 0.07359796 0.90653836] [0.44410391 0.48924268 0.72709138] [0.03324349 0.9017043 0.62522261] [0.6304732 0.7683025 0.94953554] [0.45096736 0.40733486 0.36791819] [0.84775095 0.08774235 0.84566068] [0.22709439 0.99387723 0.03782734] [0.40495873 0.39223316 0.59413599] [0.25255869 0.9350377 0.65112112] [0.77298817 0.47950154 0.23407189] [0.40466942 0.1719528 0.35423647] [0.77004884 0.11739948 0.01320731] [0.58838404 0.93386145 0.42503664] [0.97107805 0.07164615 0.0952416 ] [0.43666635 0.90579222 0.32729966] [0.12574965 0.53337193 0.59651362] [0.82292708 0.86742736 0.94557707] [0.94684914 0.53232627 0.3247458 ] [0.35791336 0.03881575 0.51016379] [0.21822416 0.67950146 0.69627635] [0.84963471 0.57823478 0.98839635] [0.69539404 0.72533062 0.32312378] [0.41304694 0.26668922 0.82197674] [0.03072138 0.93806677 0.95527249] [0.20787465 0.44264587 0.33828292] [0.22536405 0.40668142 0.73253518] [0.79554074 0.34653572 0.08428488] [0.34044104 0.16392636 0.64824751] [0.09345913 0.132406 0.40629136] [0.21100873 0.5884105 0.9236326 ] [0.74408303 0.13139913 0.27608944] [0.71130338 0.41614305 0.46108911] [0.37746898 0.92815439 0.83610667] [0.90971186 0.7470277 0.1392715 ] [0.90770619 0.81697178 0.46120462] [0.63232746 0.43679355 0.89025668] [0.2045418 0.81069797 0.23454085] [0.4442824 0.40596973 0.14717173] [0.89195769 0.6822023 0.76861688] [0.99362824 0.25941632 0.66047385] [0.51951557 0.97643464 0.12184678] [0.04629332 0.26985892 0.90543189] [0.31616774 0.7087149 0.47943255] [0.10312115 0.30171847 0.15825345] [0.58909382 0.73761829 0.62281652] [0.67369787 0.10890575 0.67341509]] cellpar = Cell([[5.255802906181523, -0.41468844793624093, 0.4986037570816432], [1.9887678859540123, 4.4156718129545105, 0.26086056526677054], [0.6907075824142643, 0.2763146561712097, 7.798273368376381]]) forces = [[-5.21804390e-09 -2.38192343e-09 5.45583726e-09] [ 1.90333962e-09 -1.74841431e-09 -2.19352819e-09] [-6.28681693e-09 1.76990769e-10 1.55942651e-09] [ 1.93118949e-09 1.88010319e-09 -2.10053380e-09] [ 5.49102953e-09 6.32673562e-09 1.91534686e-10] [-3.34193722e-09 6.89509048e-09 9.84917551e-10] [-9.29554956e-09 -5.78745297e-09 4.31430165e-09] [-3.26502560e-09 -2.15353685e-09 -1.15870129e-09] [ 2.06673222e-09 1.28919522e-09 1.93986012e-09] [ 2.19267307e-09 -8.17634956e-09 -5.67665716e-09] [ 2.49516418e-09 -3.27898485e-10 -2.12594927e-09] [ 2.88737756e-09 -8.12420603e-10 -2.67190199e-09] [-3.40775674e-09 -3.74253402e-09 2.29663581e-09] [-2.00776903e-09 3.51557853e-10 7.81425326e-10] [ 1.59605952e-09 2.24111918e-09 2.23395724e-09] [ 1.79043107e-09 1.50928255e-08 -1.08699603e-09] [ 1.45008511e-09 -1.33989805e-09 7.64626349e-10] [-7.56725911e-10 -4.30134653e-09 3.09447207e-10] [ 1.37856313e-09 -2.97956017e-10 1.83999922e-09] [-2.10538664e-09 4.16107153e-09 1.60659371e-09] [-3.45864634e-09 -2.30979884e-09 1.67136478e-10] [ 3.06655399e-10 1.86311974e-09 -1.75895209e-10] [-8.58132202e-09 -9.96421216e-10 2.00761115e-09] [-4.74420185e-10 -3.34749813e-11 -2.39389396e-09] [ 4.87323827e-09 8.95635134e-09 -4.40020164e-11] [ 5.59688537e-09 2.95924699e-10 9.06026312e-10] [ 2.61285494e-10 -1.08989530e-10 8.93047664e-10] [ 5.26765559e-09 2.95768490e-09 -3.49522385e-09] [-4.20936802e-09 -2.47819430e-09 1.01852232e-09] [ 3.33422755e-09 1.03110181e-09 -2.42317572e-09] [ 4.84262003e-09 5.87648093e-09 -2.18230819e-09] [ 1.17802770e-09 -4.06555394e-09 -3.34285082e-09] [ 2.12150940e-09 3.48922479e-09 2.75414824e-09] [ 3.90591388e-09 2.92446785e-09 3.43414071e-10] [-9.90297148e-10 -4.32694798e-09 5.25586699e-09] [-2.93396786e-09 -4.16423192e-09 2.71437614e-09] [ 3.96662035e-09 -4.08981138e-10 1.02882173e-11] [ 1.55335386e-09 -3.47663844e-11 -4.94822806e-09] [-3.35707549e-10 -2.28299812e-09 -1.26217250e-09] [-2.11288902e-09 -1.98819819e-09 1.61638380e-09] [-1.01567899e-10 7.41648301e-10 -1.91731345e-09] [ 1.79038927e-09 -1.29063586e-09 3.88975387e-10] [ 2.50930927e-09 -4.26276609e-10 -8.01053044e-10] [ 3.30934264e-09 2.16010906e-09 1.53369080e-09] [-6.05083953e-10 1.76307344e-10 2.57184497e-10] [-2.17211169e-09 -2.82344685e-09 1.89949359e-10] [-1.64036145e-09 1.43637136e-09 -1.09148548e-09] [ 4.12353532e-09 1.05305120e-09 1.33173303e-09] [-1.77621112e-09 -3.54229452e-11 -1.01969956e-10] [-2.02175524e-10 -4.73365589e-09 -5.94997186e-10] [-1.05234167e-09 -5.08174101e-09 -4.53558129e-09] [-3.18093089e-09 8.64225591e-10 1.16176426e-09] [-5.23446695e-09 1.65478907e-09 7.01044843e-10] [ 6.23617436e-10 -5.23604600e-09 -1.20532842e-09]] stress = [-2.14632291e-10 -3.35858986e-10 -1.08565510e-10 2.47659050e-11 -1.83328371e-11 -7.39700991e-11] energy per atom = -30.986538491264465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0