element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 21:51:39 -295.591704 22.5718 BFGS: 1 21:51:40 -327.544146 22.3714 BFGS: 2 21:51:41 -359.783539 16.9514 BFGS: 3 21:51:41 -387.858399 20.4268 BFGS: 4 21:51:42 -413.769536 15.5063 BFGS: 5 21:51:42 -434.858196 19.5612 BFGS: 6 21:51:43 -449.603723 13.9465 BFGS: 7 21:51:43 -462.140630 12.9492 BFGS: 8 21:51:43 -471.967435 9.6721 BFGS: 9 21:51:44 -478.118305 6.8800 BFGS: 10 21:51:44 -481.502346 5.2379 BFGS: 11 21:51:44 -484.014292 4.5499 BFGS: 12 21:51:45 -486.591945 5.3417 BFGS: 13 21:51:45 -489.301813 5.9335 BFGS: 14 21:51:45 -492.055684 6.3797 BFGS: 15 21:51:46 -494.841376 6.7083 BFGS: 16 21:51:46 -497.618360 6.9312 BFGS: 17 21:51:46 -500.366379 7.0606 BFGS: 18 21:51:47 -503.090387 7.1168 BFGS: 19 21:51:47 -505.807401 7.1696 BFGS: 20 21:51:48 -508.528776 7.7144 BFGS: 21 21:51:48 -511.260089 8.1183 BFGS: 22 21:51:49 -514.002120 8.3931 BFGS: 23 21:51:49 -516.770062 8.8895 BFGS: 24 21:51:49 -519.545783 8.4434 BFGS: 25 21:51:50 -522.281751 10.0319 BFGS: 26 21:51:50 -524.921942 8.2326 BFGS: 27 21:51:51 -527.438394 8.3768 BFGS: 28 21:51:52 -529.757920 7.5972 BFGS: 29 21:51:53 -531.872208 6.9881 BFGS: 30 21:51:54 -533.810149 6.5645 BFGS: 31 21:51:55 -535.632673 5.7120 BFGS: 32 21:51:56 -537.386837 5.3396 BFGS: 33 21:51:56 -539.104659 4.9147 BFGS: 34 21:51:57 -540.823797 4.5036 BFGS: 35 21:51:58 -542.564413 4.3561 BFGS: 36 21:51:59 -544.262704 4.2012 BFGS: 37 21:52:00 -546.316015 4.0663 BFGS: 38 21:52:01 -547.650688 3.9367 BFGS: 39 21:52:02 -550.962675 4.8254 BFGS: 40 21:52:02 -553.934279 5.6321 BFGS: 41 21:52:03 -557.115313 6.0701 BFGS: 42 21:52:04 -561.332226 4.0430 BFGS: 43 21:52:04 -563.724135 3.8046 BFGS: 44 21:52:05 -565.465235 3.7166 BFGS: 45 21:52:05 -567.303376 4.5003 BFGS: 46 21:52:06 -569.173174 5.5208 BFGS: 47 21:52:07 -572.359869 6.0991 BFGS: 48 21:52:07 -575.303368 8.8784 BFGS: 49 21:52:09 -580.683088 7.3273 BFGS: 50 21:52:09 -584.367464 5.7983 BFGS: 51 21:52:10 -588.259694 4.7194 BFGS: 52 21:52:11 -591.367521 4.9404 BFGS: 53 21:52:11 -594.457183 5.4481 BFGS: 54 21:52:12 -597.508813 6.0459 BFGS: 55 21:52:13 -600.203303 7.6500 BFGS: 56 21:52:13 -602.504833 9.8415 BFGS: 57 21:52:14 -604.460871 11.5492 BFGS: 58 21:52:14 -606.357714 12.3590 BFGS: 59 21:52:15 -608.259079 13.0773 BFGS: 60 21:52:16 -610.520622 14.0149 BFGS: 61 21:52:17 -614.060882 13.5954 BFGS: 62 21:52:18 -617.433251 12.3448 BFGS: 63 21:52:19 -620.671986 11.9688 BFGS: 64 21:52:19 -623.532131 11.4744 BFGS: 65 21:52:20 -625.811971 10.7440 BFGS: 66 21:52:21 -627.915039 10.8632 BFGS: 67 21:52:21 -629.923336 10.8880 BFGS: 68 21:52:22 -632.001037 10.8830 BFGS: 69 21:52:22 -634.119529 10.8828 BFGS: 70 21:52:23 -636.265746 11.2817 BFGS: 71 21:52:23 -638.429159 11.6351 BFGS: 72 21:52:24 -640.571733 11.7419 BFGS: 73 21:52:25 -642.673085 11.5165 BFGS: 74 21:52:26 -644.674536 10.9656 BFGS: 75 21:52:27 -646.616273 10.5769 BFGS: 76 21:52:28 -648.444265 10.6464 BFGS: 77 21:52:28 -650.266110 10.2832 BFGS: 78 21:52:29 -652.016940 10.2690 BFGS: 79 21:52:30 -653.773323 10.0289 BFGS: 80 21:52:31 -655.512889 9.8906 BFGS: 81 21:52:32 -657.257835 10.0045 BFGS: 82 21:52:33 -659.003648 10.1285 BFGS: 83 21:52:33 -660.752335 10.2292 BFGS: 84 21:52:35 -662.498412 10.3531 BFGS: 85 21:52:36 -664.241795 10.4332 BFGS: 86 21:52:37 -665.966743 10.5674 BFGS: 87 21:52:37 -667.689707 10.6204 BFGS: 88 21:52:38 -669.381390 10.7775 BFGS: 89 21:52:39 -671.083490 10.8313 BFGS: 90 21:52:40 -672.759587 10.9797 BFGS: 91 21:52:40 -674.452357 11.0865 BFGS: 92 21:52:42 -676.139786 11.2297 BFGS: 93 21:52:43 -677.837363 11.3762 BFGS: 94 21:52:44 -679.529653 11.5281 BFGS: 95 21:52:45 -681.216961 11.6824 BFGS: 96 21:52:46 -682.889074 11.9312 BFGS: 97 21:52:47 -684.547141 12.1722 BFGS: 98 21:52:49 -686.183212 12.4165 BFGS: 99 21:52:49 -687.803632 12.6240 BFGS: 100 21:52:50 -689.400664 12.8367 BFGS: 101 21:52:51 -690.985496 13.0055 BFGS: 102 21:52:51 -692.550063 13.1831 BFGS: 103 21:52:53 -694.108312 13.3071 BFGS: 104 21:52:54 -695.651407 13.4397 BFGS: 105 21:52:55 -697.194882 13.5045 BFGS: 106 21:52:56 -698.728382 13.5723 BFGS: 107 21:52:57 -700.264590 13.5703 BFGS: 108 21:53:00 -701.797192 14.0913 BFGS: 109 21:53:01 -703.333882 14.6400 BFGS: 110 21:53:02 -704.870417 15.2291 BFGS: 111 21:53:04 -706.412501 15.7450 BFGS: 112 21:53:04 -707.957167 16.3100 BFGS: 113 21:53:06 -709.507674 16.7886 BFGS: 114 21:53:07 -711.062459 17.3198 BFGS: 115 21:53:07 -712.624933 17.7458 BFGS: 116 21:53:08 -714.191636 18.2336 BFGS: 117 21:53:09 -715.764948 18.5965 BFGS: 118 21:53:11 -717.342265 19.0266 BFGS: 119 21:53:12 -718.921523 19.3123 BFGS: 120 21:53:14 -720.500952 19.6775 BFGS: 121 21:53:16 -722.078094 19.8889 BFGS: 122 21:53:17 -723.650243 20.1788 BFGS: 123 21:53:17 -725.220137 20.3392 BFGS: 124 21:53:18 -726.788104 20.5477 BFGS: 125 21:53:18 -728.358533 20.6859 BFGS: 126 21:53:19 -729.929375 20.8438 BFGS: 127 21:53:20 -731.500988 20.9737 BFGS: 128 21:53:21 -733.069203 21.1024 BFGS: 129 21:53:22 -734.630725 21.2103 BFGS: 130 21:53:24 -736.178450 21.3047 BFGS: 131 21:53:26 -737.706546 21.3803 BFGS: 132 21:53:27 -739.198944 21.4427 BFGS: 133 21:53:28 -740.655961 21.4720 BFGS: 134 21:53:28 -742.058363 23.0516 BFGS: 135 21:53:29 -743.432842 24.7005 BFGS: 136 21:53:29 -744.766776 26.4791 BFGS: 137 21:53:30 -746.103605 27.8192 BFGS: 138 21:53:33 -747.430278 29.3701 BFGS: 139 21:53:35 -748.768014 30.6947 BFGS: 140 21:53:37 -750.107025 32.0550 BFGS: 141 21:53:39 -751.450946 33.2742 BFGS: 142 21:53:40 -752.796221 34.5343 BFGS: 143 21:53:42 -754.147602 35.5122 BFGS: 144 21:53:44 -755.495948 36.6825 BFGS: 145 21:53:44 -756.853413 37.3216 BFGS: 146 21:53:45 -758.202260 38.2673 BFGS: 147 21:53:47 -759.561797 38.7111 BFGS: 148 21:53:48 -760.917411 39.2593 BFGS: 149 21:53:49 -762.283096 39.4983 BFGS: 150 21:53:49 -763.649797 39.7424 BFGS: 151 21:53:53 -765.028005 39.7506 BFGS: 152 21:53:54 -766.408901 39.7230 BFGS: 153 21:53:55 -767.792948 39.5610 BFGS: 154 21:53:56 -769.176493 39.3030 BFGS: 155 21:53:57 -770.559125 38.8984 BFGS: 156 21:53:57 -771.941591 38.4024 BFGS: 157 21:53:57 -773.325894 37.7239 BFGS: 158 21:53:58 -774.713406 37.0198 BFGS: 159 21:53:59 -776.108467 36.0831 BFGS: 160 21:54:00 -777.508180 35.1908 BFGS: 161 21:54:01 -778.916418 34.1173 BFGS: 162 21:54:02 -780.327075 33.2185 BFGS: 163 21:54:02 -781.744677 35.4935 BFGS: 164 21:54:04 -783.158529 38.0804 BFGS: 165 21:54:04 -784.578853 40.2074 BFGS: 166 21:54:05 -785.990645 42.7935 BFGS: 167 21:54:06 -787.406892 44.8358 BFGS: 168 21:54:07 -788.812415 47.2616 BFGS: 169 21:54:08 -790.217429 50.3761 BFGS: 170 21:54:10 -791.599166 53.8357 BFGS: 171 21:54:10 -792.977658 57.1864 BFGS: 172 21:54:11 -794.319508 60.3083 BFGS: 173 21:54:13 -795.673121 62.5455 BFGS: 174 21:54:14 -797.027921 64.9662 BFGS: 175 21:54:14 -798.404775 66.7498 BFGS: 176 21:54:17 -799.796929 68.5809 BFGS: 177 21:54:18 -801.193479 70.3856 BFGS: 178 21:54:20 -802.599727 71.8345 BFGS: 179 21:54:21 -804.010455 73.3823 BFGS: 180 21:54:22 -805.433031 74.3030 BFGS: 181 21:54:23 -806.862906 75.5648 BFGS: 182 21:54:25 -808.305699 76.0396 BFGS: 183 21:54:26 -809.759179 77.0219 BFGS: 184 21:54:26 -811.220578 77.3440 BFGS: 185 21:54:27 -812.694376 78.0043 BFGS: 186 21:54:27 -814.171036 78.3033 BFGS: 187 21:54:28 -815.655375 78.6699 BFGS: 188 21:54:29 -817.140421 78.8482 BFGS: 189 21:54:29 -818.629377 78.9522 BFGS: 190 21:54:29 -820.120792 78.8937 BFGS: 191 21:54:29 -821.614386 78.7219 BFGS: 192 21:54:30 -823.120231 78.3424 BFGS: 193 21:54:30 -824.626647 77.8804 BFGS: 194 21:54:30 -826.158704 77.1119 BFGS: 195 21:54:31 -827.693430 76.3057 BFGS: 196 21:54:32 -829.262538 75.1747 BFGS: 197 21:54:33 -830.829415 73.9964 BFGS: 198 21:54:34 -832.419244 72.6445 BFGS: 199 21:54:35 -834.018451 71.1316 BFGS: 200 21:54:36 -835.629272 69.5754 BFGS: 201 21:54:38 -837.255357 67.9101 BFGS: 202 21:54:42 -838.886249 66.1973 BFGS: 203 21:54:44 -840.522139 64.4685 BFGS: 204 21:54:45 -842.160717 62.6453 BFGS: 205 21:54:46 -843.798637 60.8595 BFGS: 206 21:54:47 -845.440665 58.9263 BFGS: 207 21:54:48 -847.082403 57.0663 BFGS: 208 21:54:48 -848.734469 55.0592 BFGS: 209 21:54:50 -850.396452 53.0855 BFGS: 210 21:54:51 -852.076927 51.0128 BFGS: 211 21:54:56 -853.775080 48.9380 BFGS: 212 21:54:57 -855.492994 46.8108 BFGS: 213 21:54:58 -857.226886 44.7073 BFGS: 214 21:55:00 -858.974842 42.6169 BFGS: 215 21:55:01 -860.726790 40.5907 BFGS: 216 21:55:02 -862.480928 38.6326 BFGS: 217 21:55:02 -864.230542 36.7599 BFGS: 218 21:55:03 -865.974095 34.9801 BFGS: 219 21:55:04 -867.702313 33.3241 BFGS: 220 21:55:05 -869.417261 31.7639 BFGS: 221 21:55:07 -871.114392 30.3117 BFGS: 222 21:55:08 -872.800676 28.9583 BFGS: 223 21:55:08 -874.471531 27.6531 BFGS: 224 21:55:09 -876.147903 26.4020 BFGS: 225 21:55:10 -877.824833 25.1135 BFGS: 226 21:55:11 -879.526051 23.8587 BFGS: 227 21:55:11 -881.268750 24.5766 BFGS: 228 21:55:12 -883.017417 23.9641 BFGS: 229 21:55:13 -884.853116 25.2864 BFGS: 230 21:55:14 -886.661807 24.8860 BFGS: 231 21:55:14 -888.517875 25.2523 BFGS: 232 21:55:14 -890.342434 25.0942 BFGS: 233 21:55:15 -892.139420 25.0789 BFGS: 234 21:55:16 -893.886463 24.7526 BFGS: 235 21:55:16 -895.589667 24.5781 BFGS: 236 21:55:16 -897.279841 23.8353 BFGS: 237 21:55:17 -898.949227 23.7717 BFGS: 238 21:55:18 -900.629416 22.5882 BFGS: 239 21:55:18 -902.299394 22.6515 BFGS: 240 21:55:19 -903.967064 21.6204 BFGS: 241 21:55:20 -905.638874 21.4176 BFGS: 242 21:55:21 -907.296469 20.8871 BFGS: 243 21:55:22 -908.967745 20.4171 BFGS: 244 21:55:24 -910.634254 20.2687 BFGS: 245 21:55:24 -912.315367 19.7693 BFGS: 246 21:55:25 -914.003255 19.7117 BFGS: 247 21:55:26 -915.705676 19.3962 BFGS: 248 21:55:27 -917.417740 19.3076 BFGS: 249 21:55:29 -919.138633 19.1747 BFGS: 250 21:55:31 -920.863201 19.1027 BFGS: 251 21:55:33 -922.588839 19.0687 BFGS: 252 21:55:34 -924.316140 19.0783 BFGS: 253 21:55:37 -926.045978 19.1252 BFGS: 254 21:55:39 -927.775206 19.2127 BFGS: 255 21:55:40 -929.501583 19.3373 BFGS: 256 21:55:44 -931.221558 19.5004 BFGS: 257 21:55:45 -932.933444 19.6931 BFGS: 258 21:55:46 -934.632635 19.9126 BFGS: 259 21:55:47 -936.318186 20.1633 BFGS: 260 21:55:48 -937.986228 20.4444 BFGS: 261 21:55:49 -939.641845 20.7360 BFGS: 262 21:55:50 -941.282478 21.0653 BFGS: 263 21:55:50 -942.915927 21.3915 BFGS: 264 21:55:51 -944.536871 21.7794 BFGS: 265 21:55:53 -946.159210 22.1273 BFGS: 266 21:55:53 -947.767203 22.5924 BFGS: 267 21:55:54 -949.384217 22.9425 BFGS: 268 21:55:55 -950.981362 23.4837 BFGS: 269 21:55:56 -952.588195 23.8545 BFGS: 270 21:55:57 -954.176533 24.3985 BFGS: 271 21:55:59 -955.767856 24.8277 BFGS: 272 21:56:01 -957.345498 25.3484 BFGS: 273 21:56:01 -958.917617 25.8132 BFGS: 274 21:56:03 -960.477512 26.3106 BFGS: 275 21:56:05 -962.027575 26.7749 BFGS: 276 21:56:06 -963.562985 27.2528 BFGS: 277 21:56:07 -965.086586 27.6988 BFGS: 278 21:56:07 -966.595241 28.1422 BFGS: 279 21:56:08 -968.089637 28.5571 BFGS: 280 21:56:09 -969.569090 28.9568 BFGS: 281 21:56:10 -971.033799 29.3270 BFGS: 282 21:56:10 -972.484291 29.6810 BFGS: 283 21:56:11 -973.919399 30.0040 BFGS: 284 21:56:12 -975.341663 30.3068 BFGS: 285 21:56:12 -976.750232 30.5795 BFGS: 286 21:56:12 -978.146907 30.8282 BFGS: 287 21:56:13 -979.531005 31.0542 BFGS: 288 21:56:14 -980.905360 31.2447 BFGS: 289 21:56:15 -982.267396 31.4323 BFGS: 290 21:56:15 -983.620184 31.5554 BFGS: 291 21:56:16 -984.959586 31.7129 BFGS: 292 21:56:17 -986.290966 31.7703 BFGS: 293 21:56:19 -987.606676 31.9106 BFGS: 294 21:56:20 -988.914406 31.8980 BFGS: 295 21:56:21 -990.202761 32.0216 BFGS: 296 21:56:22 -991.481330 31.9599 BFGS: 297 21:56:23 -992.737468 32.0728 BFGS: 298 21:56:24 -993.982337 31.9814 BFGS: 299 21:56:25 -995.205308 32.0830 BFGS: 300 21:56:26 -996.420274 31.9789 BFGS: 301 21:56:29 -997.619565 32.0571 BFGS: 302 21:56:30 -998.818531 31.9439 BFGS: 303 21:56:31 -1000.011212 31.9841 BFGS: 304 21:56:31 -1001.208728 31.8516 BFGS: 305 21:56:32 -1002.408165 31.8418 BFGS: 306 21:56:33 -1003.618861 31.6798 BFGS: 307 21:56:35 -1004.834660 31.6155 BFGS: 308 21:56:36 -1006.061274 31.4272 BFGS: 309 21:56:37 -1007.291774 31.3089 BFGS: 310 21:56:38 -1008.529827 31.0902 BFGS: 311 21:56:40 -1009.765761 30.9407 BFGS: 312 21:56:41 -1011.002872 30.7151 BFGS: 313 21:56:42 -1012.232054 30.5518 BFGS: 314 21:56:43 -1013.454944 30.3293 BFGS: 315 21:56:44 -1014.665151 30.1743 BFGS: 316 21:56:45 -1015.864483 29.9633 BFGS: 317 21:56:46 -1017.049288 29.8181 BFGS: 318 21:56:47 -1018.227673 29.5954 BFGS: 319 21:56:48 -1019.400834 29.4406 BFGS: 320 21:56:49 -1020.581952 29.1892 BFGS: 321 21:56:51 -1021.770837 28.9854 BFGS: 322 21:56:52 -1022.981261 28.6591 BFGS: 323 21:56:52 -1024.211086 28.3798 BFGS: 324 21:56:54 -1025.462987 27.9889 BFGS: 325 21:56:55 -1026.723816 27.6485 BFGS: 326 21:56:56 -1027.987192 27.2473 BFGS: 327 21:56:57 -1029.239070 26.9220 BFGS: 328 21:56:58 -1030.467658 26.5965 BFGS: 329 21:56:59 -1031.642341 26.3980 BFGS: 330 21:57:00 -1032.850918 26.0306 BFGS: 331 21:57:01 -1034.013401 25.8587 BFGS: 332 21:57:01 -1035.168899 25.5325 BFGS: 333 21:57:03 -1036.325613 25.2784 BFGS: 334 21:57:04 -1037.485840 24.9450 BFGS: 335 21:57:06 -1038.659260 24.6286 BFGS: 336 21:57:08 -1039.852327 24.2511 BFGS: 337 21:57:09 -1041.066124 23.8714 BFGS: 338 21:57:11 -1042.299846 23.4467 BFGS: 339 21:57:12 -1043.545725 23.0225 BFGS: 340 21:57:12 -1044.799182 22.5759 BFGS: 341 21:57:13 -1046.056584 22.1406 BFGS: 342 21:57:13 -1047.317317 21.7002 BFGS: 343 21:57:13 -1048.583796 21.2672 BFGS: 344 21:57:15 -1049.863383 20.8301 BFGS: 345 21:57:16 -1051.163302 20.3843 BFGS: 346 21:57:16 -1052.475528 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-2039.511401 2.2388 BFGS: 9519 23:21:43 -2039.511598 2.2376 BFGS: 9520 23:21:43 -2039.511787 2.2366 BFGS: 9521 23:21:44 -2039.511970 2.2355 BFGS: 9522 23:21:44 -2039.512145 2.2346 BFGS: 9523 23:21:44 -2039.512315 2.2335 BFGS: 9524 23:21:44 -2039.512479 2.2326 BFGS: 9525 23:21:44 -2039.512638 2.2317 BFGS: 9526 23:21:44 -2039.512790 2.2308 BFGS: 9527 23:21:44 -2039.512938 2.2300 BFGS: 9528 23:21:44 -2039.513081 2.2292 BFGS: 9529 23:21:44 -2039.513219 2.2284 BFGS: 9530 23:21:44 -2039.513353 2.2292 BFGS: 9531 23:21:44 -2039.513444 2.2286 BFGS: 9532 23:21:45 -2039.513562 2.2275 BFGS: 9533 23:21:45 -2039.513683 2.2271 BFGS: 9534 23:21:45 -2039.513800 2.2262 BFGS: 9535 23:21:45 -2039.513917 2.2258 BFGS: 9536 23:21:45 -2039.514029 2.2251 BFGS: 9537 23:21:45 -2039.514139 2.2247 BFGS: 9538 23:21:45 -2039.514246 2.2241 BFGS: 9539 23:21:45 -2039.514350 2.2237 BFGS: 9540 23:21:45 -2039.514451 2.2233 BFGS: 9541 23:21:45 -2039.514550 2.2230 BFGS: 9542 23:21:45 -2039.514646 2.2226 BFGS: 9543 23:21:46 -2039.514740 2.2223 BFGS: 9544 23:21:46 -2039.514832 2.2221 BFGS: 9545 23:21:46 -2039.514921 2.2219 BFGS: 9546 23:21:46 -2039.515009 2.2217 BFGS: 9547 23:21:46 -2039.515095 2.2216 BFGS: 9548 23:21:46 -2039.515178 2.2215 BFGS: 9549 23:21:46 -2039.515260 2.2215 BFGS: 9550 23:21:46 -2039.515341 2.2215 BFGS: 9551 23:21:46 -2039.515419 2.2215 BFGS: 9552 23:21:46 -2039.515496 2.2216 BFGS: 9553 23:21:47 -2039.515572 2.2218 BFGS: 9554 23:21:47 -2039.515646 2.2220 BFGS: 9555 23:21:47 -2039.515719 2.2222 BFGS: 9556 23:21:47 -2039.515791 2.2225 BFGS: 9557 23:21:47 -2039.515861 2.2229 BFGS: 9558 23:21:47 -2039.515931 2.2233 BFGS: 9559 23:21:47 -2039.515999 2.2237 BFGS: 9560 23:21:47 -2039.516065 2.2243 BFGS: 9561 23:21:47 -2039.516131 2.2249 BFGS: 9562 23:21:47 -2039.516195 2.2255 BFGS: 9563 23:21:47 -2039.516259 2.2263 BFGS: 9564 23:21:48 -2039.516321 2.2271 BFGS: 9565 23:21:48 -2039.516382 2.2280 BFGS: 9566 23:21:48 -2039.516442 2.2290 BFGS: 9567 23:21:48 -2039.516500 2.2301 BFGS: 9568 23:21:48 -2039.516557 2.2313 BFGS: 9569 23:21:48 -2039.516613 2.2327 BFGS: 9570 23:21:48 -2039.516667 2.2342 BFGS: 9571 23:21:48 -2039.516720 2.2359 BFGS: 9572 23:21:48 -2039.516772 2.2380 BFGS: 9573 23:21:48 -2039.516822 2.2404 BFGS: 9574 23:21:48 -2039.516870 2.2437 BFGS: 9575 23:21:48 -2039.516907 2.2473 BFGS: 9576 23:21:49 -2039.516934 2.2490 BFGS: 9577 23:21:49 -2039.516957 2.2496 BFGS: 9578 23:21:49 -2039.516975 2.2498 BFGS: 9579 23:21:49 -2039.516989 2.2497 BFGS: 9580 23:21:49 -2039.517000 2.2495 BFGS: 9581 23:21:49 -2039.517008 2.2492 BFGS: 9582 23:21:49 -2039.517013 2.2489 BFGS: 9583 23:21:49 -2039.517016 2.2487 BFGS: 9584 23:21:49 -2039.517017 2.2486 BFGS: 9585 23:21:49 -2039.517017 2.2486 BFGS: 9586 23:21:49 -2039.517017 2.2487 BFGS: 9587 23:21:50 -2039.517018 2.2489 BFGS: 9588 23:21:50 -2039.517018 2.2495 BFGS: 9589 23:21:50 -2039.517019 2.2499 BFGS: 9590 23:21:50 -2039.517019 2.2501 BFGS: 9591 23:21:50 -2039.517020 2.2503 BFGS: 9592 23:21:50 -2039.517020 2.2505 BFGS: 9593 23:21:50 -2039.517023 2.2506 BFGS: 9594 23:21:50 -2039.517028 2.2506 BFGS: 9595 23:21:50 -2039.517041 2.2502 BFGS: 9596 23:21:50 -2039.517070 2.2491 BFGS: 9597 23:21:50 -2039.517129 2.2462 BFGS: 9598 23:21:50 -2039.517248 2.2413 BFGS: 9599 23:21:51 -2039.517389 2.2368 BFGS: 9600 23:21:51 -2039.517540 2.2336 BFGS: 9601 23:21:51 -2039.517724 2.2306 BFGS: 9602 23:21:51 -2039.517954 2.2275 BFGS: 9603 23:21:51 -2039.518238 2.2243 BFGS: 9604 23:21:51 -2039.518583 2.2209 BFGS: 9605 23:21:51 -2039.518994 2.2173 BFGS: 9606 23:21:52 -2039.519477 2.2133 BFGS: 9607 23:21:52 -2039.520034 2.2090 BFGS: 9608 23:21:52 -2039.520670 2.2044 BFGS: 9609 23:21:52 -2039.521388 2.1995 BFGS: 9610 23:21:52 -2039.522192 2.1942 BFGS: 9611 23:21:52 -2039.523085 2.1885 BFGS: 9612 23:21:53 -2039.524071 2.1824 BFGS: 9613 23:21:53 -2039.525152 2.1759 BFGS: 9614 23:21:53 -2039.526333 2.1690 BFGS: 9615 23:21:53 -2039.527616 2.1617 BFGS: 9616 23:21:53 -2039.529006 2.1539 BFGS: 9617 23:21:53 -2039.530505 2.1456 BFGS: 9618 23:21:53 -2039.532118 2.1369 BFGS: 9619 23:21:53 -2039.533847 2.1276 BFGS: 9620 23:21:54 -2039.535697 2.1179 BFGS: 9621 23:21:54 -2039.537671 2.1076 BFGS: 9622 23:21:54 -2039.539772 2.0967 BFGS: 9623 23:21:54 -2039.542004 2.0853 BFGS: 9624 23:21:54 -2039.544370 2.0733 BFGS: 9625 23:21:54 -2039.546874 2.0623 BFGS: 9626 23:21:55 -2039.549451 2.0488 BFGS: 9627 23:21:55 -2039.552118 2.0360 BFGS: 9628 23:21:55 -2039.555072 2.0210 BFGS: 9629 23:21:55 -2039.558099 2.0063 BFGS: 9630 23:21:55 -2039.561344 1.9902 BFGS: 9631 23:21:55 -2039.564697 1.9739 BFGS: 9632 23:21:55 -2039.568242 1.9564 BFGS: 9633 23:21:56 -2039.571915 1.9386 BFGS: 9634 23:21:56 -2039.575766 1.9198 BFGS: 9635 23:21:56 -2039.579754 1.9004 BFGS: 9636 23:21:56 -2039.583909 1.8801 BFGS: 9637 23:21:56 -2039.588205 1.8592 BFGS: 9638 23:21:56 -2039.592657 1.8374 BFGS: 9639 23:21:56 -2039.597247 1.8150 BFGS: 9640 23:21:57 -2039.601983 1.7917 BFGS: 9641 23:21:57 -2039.606850 1.7688 BFGS: 9642 23:21:57 -2039.611932 1.7429 BFGS: 9643 23:21:57 -2039.616859 1.7191 BFGS: 9644 23:21:57 -2039.622228 1.6951 BFGS: 9645 23:21:57 -2039.628634 1.6646 BFGS: 9646 23:21:57 -2039.635224 1.6294 BFGS: 9647 23:21:57 -2039.640762 1.6025 BFGS: 9648 23:21:57 -2039.647313 1.5698 BFGS: 9649 23:21:58 -2039.653050 1.5397 BFGS: 9650 23:21:58 -2039.658645 1.5104 BFGS: 9651 23:21:58 -2039.664246 1.4807 BFGS: 9652 23:21:58 -2039.669801 1.4512 BFGS: 9653 23:21:58 -2039.675393 1.4210 BFGS: 9654 23:21:58 -2039.680952 1.3919 BFGS: 9655 23:21:59 -2039.686650 1.3600 BFGS: 9656 23:21:59 -2039.692064 1.3305 BFGS: 9657 23:21:59 -2039.697738 1.2980 BFGS: 9658 23:21:59 -2039.703102 1.2680 BFGS: 9659 23:21:59 -2039.708661 1.2355 BFGS: 9660 23:21:59 -2039.713928 1.2052 BFGS: 9661 23:22:00 -2039.719339 1.1727 BFGS: 9662 23:22:00 -2039.724467 1.1423 BFGS: 9663 23:22:00 -2039.729697 1.1099 BFGS: 9664 23:22:00 -2039.734649 1.0796 BFGS: 9665 23:22:00 -2039.739674 1.0475 BFGS: 9666 23:22:00 -2039.744418 1.0175 BFGS: 9667 23:22:01 -2039.749215 0.9858 BFGS: 9668 23:22:01 -2039.753729 0.9586 BFGS: 9669 23:22:01 -2039.758684 0.9228 BFGS: 9670 23:22:01 -2039.762788 0.8957 BFGS: 9671 23:22:01 -2039.767332 0.8619 BFGS: 9672 23:22:01 -2039.771124 0.8359 BFGS: 9673 23:22:02 -2039.775375 0.8027 BFGS: 9674 23:22:02 -2039.778871 0.7779 BFGS: 9675 23:22:02 -2039.782840 0.7452 BFGS: 9676 23:22:02 -2039.786043 0.7249 BFGS: 9677 23:22:02 -2039.789736 0.7015 BFGS: 9678 23:22:02 -2039.792651 0.6820 BFGS: 9679 23:22:02 -2039.796070 0.6584 BFGS: 9680 23:22:03 -2039.798709 0.6392 BFGS: 9681 23:22:03 -2039.801854 0.6154 BFGS: 9682 23:22:03 -2039.804230 0.5965 BFGS: 9683 23:22:03 -2039.807098 0.5728 BFGS: 9684 23:22:03 -2039.809234 0.5542 BFGS: 9685 23:22:04 -2039.811752 0.5318 BFGS: 9686 23:22:04 -2039.813633 0.5142 BFGS: 9687 23:22:04 -2039.816009 0.4907 BFGS: 9688 23:22:04 -2039.817724 0.4727 BFGS: 9689 23:22:05 -2039.819800 0.4499 BFGS: 9690 23:22:05 -2039.821338 0.4320 BFGS: 9691 23:22:05 -2039.823126 0.4101 BFGS: 9692 23:22:05 -2039.824496 0.3922 BFGS: 9693 23:22:05 -2039.826027 0.3712 BFGS: 9694 23:22:05 -2039.827235 0.3535 BFGS: 9695 23:22:06 -2039.828540 0.3332 BFGS: 9696 23:22:06 -2039.829593 0.3158 BFGS: 9697 23:22:06 -2039.830700 0.2963 BFGS: 9698 23:22:06 -2039.831605 0.2791 BFGS: 9699 23:22:06 -2039.832535 0.2602 BFGS: 9700 23:22:06 -2039.833302 0.2434 BFGS: 9701 23:22:07 -2039.834073 0.2251 BFGS: 9702 23:22:07 -2039.834709 0.2087 BFGS: 9703 23:22:07 -2039.835339 0.1910 BFGS: 9704 23:22:07 -2039.835854 0.1751 BFGS: 9705 23:22:07 -2039.836357 0.1579 BFGS: 9706 23:22:07 -2039.836760 0.1425 BFGS: 9707 23:22:08 -2039.837147 0.1259 BFGS: 9708 23:22:08 -2039.837449 0.1111 BFGS: 9709 23:22:08 -2039.837785 0.0920 BFGS: 9710 23:22:08 -2039.837977 0.0786 BFGS: 9711 23:22:08 -2039.838180 0.0611 BFGS: 9712 23:22:08 -2039.838293 0.0486 BFGS: 9713 23:22:08 -2039.838399 0.0326 BFGS: 9714 23:22:09 -2039.838448 0.0222 BFGS: 9715 23:22:09 -2039.838479 0.0074 BFGS: 9716 23:22:09 -2039.838481 0.0032 BFGS: 9717 23:22:09 -2039.838481 0.0024 BFGS: 9718 23:22:09 -2039.838482 0.0020 BFGS: 9719 23:22:10 -2039.838482 0.0003 BFGS: 9720 23:22:10 -2039.838482 0.0002 BFGS: 9721 23:22:10 -2039.838482 0.0001 BFGS: 9722 23:22:10 -2039.838482 0.0000 BFGS: 9723 23:22:10 -2039.838482 0.0000 BFGS: 9724 23:22:10 -2039.838482 0.0000 BFGS: 9725 23:22:11 -2039.838482 0.0000 BFGS: 9726 23:22:11 -2039.838482 0.0000 BFGS: 9727 23:22:11 -2039.838482 0.0000 BFGS: 9728 23:22:11 -2039.838482 0.0000 BFGS: 9729 23:22:11 -2039.838482 0.0000 BFGS: 9730 23:22:11 -2039.838482 0.0000 BFGS: 9731 23:22:12 -2039.838482 0.0000 BFGS: 9732 23:22:12 -2039.838482 0.0000 BFGS: 9733 23:22:12 -2039.838482 0.0000 BFGS: 9734 23:22:12 -2039.838482 0.0000 BFGS: 9735 23:22:12 -2039.838482 0.0000 BFGS: 9736 23:22:13 -2039.838482 0.0000 BFGS: 9737 23:22:13 -2039.838482 0.0000 BFGS: 9738 23:22:13 -2039.838482 0.0000 BFGS: 9739 23:22:13 -2039.838482 0.0000 Minimization converged after 9739 steps. Maximum force component: 9.33199662031916e-09 eV/Angstrom Maximum stress component: 2.8853042514927536e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.86971677e-01 2.73387590e-30 9.60101455e-02] [7.86971677e-01 5.00000000e-01 9.60101455e-02] [6.58161216e-01 7.13411425e-30 9.31173974e-01] [1.58161216e-01 5.00000000e-01 9.31173974e-01] [4.30777700e-01 7.62881560e-30 7.08018898e-01] [9.30777700e-01 5.00000000e-01 7.08018898e-01] [5.91065966e-01 6.63941290e-30 6.64556381e-01] [9.10659658e-02 5.00000000e-01 6.64556381e-01] [1.60006021e-01 6.64663473e-01 8.64280402e-01] [1.60006021e-01 3.35336527e-01 8.64280402e-01] [6.60006021e-01 1.64663473e-01 8.64280402e-01] [6.60006021e-01 8.35336527e-01 8.64280402e-01] [1.36357517e-01 8.35807472e-02 1.00804124e-01] [1.36357517e-01 9.16419253e-01 1.00804124e-01] [6.36357517e-01 5.83580747e-01 1.00804124e-01] [6.36357517e-01 4.16419253e-01 1.00804124e-01] [1.50569242e-02 6.48378157e-01 6.70600723e-01] [1.50569242e-02 3.51621843e-01 6.70600723e-01] [5.15056924e-01 1.48378157e-01 6.70600723e-01] [5.15056924e-01 8.51621843e-01 6.70600723e-01] [4.04372555e-02 5.83222008e-01 4.17948908e-01] [4.04372555e-02 4.16777992e-01 4.17948908e-01] [5.40437256e-01 8.32220083e-02 4.17948908e-01] [5.40437256e-01 9.16777992e-01 4.17948908e-01] [1.86942418e-01 2.44950493e-01 1.09748082e-01] [1.86942418e-01 7.55049507e-01 1.09748082e-01] [6.86942418e-01 7.44950493e-01 1.09748082e-01] [6.86942418e-01 2.55049507e-01 1.09748082e-01] [7.23391413e-01 8.96405243e-02 1.57960294e-01] [7.23391413e-01 9.10359476e-01 1.57960294e-01] [2.23391413e-01 5.89640524e-01 1.57960294e-01] [2.23391413e-01 4.10359476e-01 1.57960294e-01] [8.47330565e-01 7.90914693e-01 1.14958467e-01] [8.47330565e-01 2.09085307e-01 1.14958467e-01] [3.47330565e-01 2.90914693e-01 1.14958467e-01] [3.47330565e-01 7.09085307e-01 1.14958467e-01] [4.58857746e-01 4.18387737e-01 1.06749023e-01] [4.58857746e-01 5.81612263e-01 1.06749023e-01] [9.58857746e-01 9.18387737e-01 1.06749023e-01] [9.58857746e-01 8.16122626e-02 1.06749023e-01] [3.74537238e-01 4.16473433e-01 3.16171961e-01] [3.74537238e-01 5.83526567e-01 3.16171961e-01] [8.74537238e-01 9.16473433e-01 3.16171961e-01] [8.74537238e-01 8.35265673e-02 3.16171961e-01] [3.06786717e-01 5.83205743e-01 9.32700352e-01] [3.06786717e-01 4.16794257e-01 9.32700352e-01] [8.06786717e-01 8.32057433e-02 9.32700352e-01] [8.06786717e-01 9.16794257e-01 9.32700352e-01] [9.92725492e-01 8.57860649e-01 7.85507177e-01] [9.92725492e-01 1.42139351e-01 7.85507177e-01] [4.92725492e-01 3.57860649e-01 7.85507177e-01] [4.92725492e-01 6.42139351e-01 7.85507177e-01] [4.99484507e-01 1.32317873e-01 5.38014268e-02] [4.99484507e-01 8.67682127e-01 5.38014268e-02] [9.99484507e-01 6.32317873e-01 5.38014268e-02] [9.99484507e-01 3.67682127e-01 5.38014268e-02] [2.46340456e-01 6.30248049e-01 5.55106780e-01] [2.46340456e-01 3.69751951e-01 5.55106780e-01] [7.46340456e-01 1.30248049e-01 5.55106780e-01] [7.46340456e-01 8.69751951e-01 5.55106780e-01] [5.67331468e-01 6.87187744e-01 3.94005539e-01] [5.67331468e-01 3.12812256e-01 3.94005539e-01] [6.73314684e-02 1.87187744e-01 3.94005539e-01] [6.73314684e-02 8.12812256e-01 3.94005539e-01] [3.32414417e-01 1.39412382e-01 3.86778913e-01] [3.32414417e-01 8.60587618e-01 3.86778913e-01] [8.32414417e-01 6.39412382e-01 3.86778913e-01] [8.32414417e-01 3.60587618e-01 3.86778913e-01] [2.58930194e-01 1.41358822e-01 8.07437150e-01] [2.58930194e-01 8.58641178e-01 8.07437150e-01] [7.58930194e-01 6.41358822e-01 8.07437150e-01] [7.58930194e-01 3.58641178e-01 8.07437150e-01]] cellpar = Cell([[7.748212875235953, 3.803311728931167e-17, 0.8382008549324056], [8.312114749436096e-17, 7.5744472405617636, -1.5332923463919924e-16], [-1.297361770940491, -6.567509258061302e-17, 4.397508238713004]]) forces = [[ 2.93578150e-09 2.50316018e-26 -4.95067367e-10] [ 2.93578150e-09 2.50316018e-26 -4.95067367e-10] [-6.04355237e-09 -6.76998164e-26 2.25639657e-09] [-6.04355237e-09 -6.76998164e-26 2.25639657e-09] [ 8.41716303e-09 8.30613894e-26 -2.28352013e-09] [ 8.41716303e-09 8.30613894e-26 -2.28352013e-09] [-3.10581581e-09 -5.66379897e-27 -1.06911487e-09] [-3.10581581e-09 -5.66379897e-27 -1.06911487e-09] [ 7.64761533e-10 6.63147330e-10 9.07317719e-09] [ 7.64761533e-10 -6.63147330e-10 9.07317719e-09] [ 7.64761533e-10 6.63147330e-10 9.07317719e-09] [ 7.64761533e-10 -6.63147330e-10 9.07317719e-09] [ 5.37562801e-09 1.06204960e-09 3.33009253e-09] [ 5.37562801e-09 -1.06204960e-09 3.33009253e-09] [ 5.37562801e-09 1.06204960e-09 3.33009253e-09] [ 5.37562801e-09 -1.06204960e-09 3.33009253e-09] [-1.30607762e-09 -4.08293277e-09 -2.30237375e-09] [-1.30607762e-09 4.08293277e-09 -2.30237375e-09] [-1.30607762e-09 -4.08293277e-09 -2.30237375e-09] [-1.30607762e-09 4.08293277e-09 -2.30237375e-09] [ 5.62217438e-09 3.97389151e-09 -5.10157309e-09] [ 5.62217438e-09 -3.97389151e-09 -5.10157309e-09] [ 5.62217438e-09 3.97389151e-09 -5.10157309e-09] [ 5.62217438e-09 -3.97389151e-09 -5.10157309e-09] [ 3.84647103e-09 -5.59816468e-09 -4.19949360e-09] [ 3.84647103e-09 5.59816468e-09 -4.19949360e-09] [ 3.84647103e-09 -5.59816468e-09 -4.19949360e-09] [ 3.84647103e-09 5.59816468e-09 -4.19949360e-09] [ 2.64918909e-09 -8.23107122e-10 7.02521442e-09] [ 2.64918909e-09 8.23107122e-10 7.02521442e-09] [ 2.64918909e-09 -8.23107122e-10 7.02521442e-09] [ 2.64918909e-09 8.23107122e-10 7.02521442e-09] [ 7.89304656e-09 -2.26199033e-09 2.55100159e-09] [ 7.89304656e-09 2.26199033e-09 2.55100159e-09] [ 7.89304656e-09 -2.26199033e-09 2.55100159e-09] [ 7.89304656e-09 2.26199033e-09 2.55100159e-09] [-5.40079572e-09 -1.23730003e-09 -8.44199958e-09] [-5.40079572e-09 1.23730003e-09 -8.44199958e-09] [-5.40079572e-09 -1.23730003e-09 -8.44199958e-09] [-5.40079572e-09 1.23730003e-09 -8.44199958e-09] [-8.19265915e-10 7.46096196e-10 1.44134688e-09] [-8.19265915e-10 -7.46096196e-10 1.44134688e-09] [-8.19265915e-10 7.46096196e-10 1.44134688e-09] [-8.19265915e-10 -7.46096196e-10 1.44134688e-09] [ 6.75802135e-09 -1.75288155e-09 -5.33765643e-09] [ 6.75802135e-09 1.75288155e-09 -5.33765643e-09] [ 6.75802135e-09 -1.75288155e-09 -5.33765643e-09] [ 6.75802135e-09 1.75288155e-09 -5.33765643e-09] [ 9.97670611e-10 1.16060750e-09 -3.99959614e-09] [ 9.97670611e-10 -1.16060750e-09 -3.99959614e-09] [ 9.97670611e-10 1.16060750e-09 -3.99959614e-09] [ 9.97670611e-10 -1.16060750e-09 -3.99959614e-09] [-7.16554724e-09 -9.61611455e-10 -3.13458750e-09] [-7.16554724e-09 9.61611455e-10 -3.13458750e-09] [-7.16554724e-09 -9.61611455e-10 -3.13458750e-09] [-7.16554724e-09 9.61611455e-10 -3.13458750e-09] [-1.52972514e-09 4.27146814e-09 4.30093971e-09] [-1.52972514e-09 -4.27146814e-09 4.30093971e-09] [-1.52972514e-09 4.27146814e-09 4.30093971e-09] [-1.52972514e-09 -4.27146814e-09 4.30093971e-09] [-8.51343215e-09 6.84206856e-09 9.21385885e-09] [-8.51343215e-09 -6.84206856e-09 9.21385885e-09] [-8.51343215e-09 6.84206856e-09 9.21385885e-09] [-8.51343215e-09 -6.84206856e-09 9.21385885e-09] [-4.81942699e-09 -1.16475968e-09 -5.48229451e-09] [-4.81942699e-09 1.16475968e-09 -5.48229451e-09] [-4.81942699e-09 -1.16475968e-09 -5.48229451e-09] [-4.81942699e-09 1.16475968e-09 -5.48229451e-09] [-5.45446669e-09 9.33199662e-09 1.85959394e-09] [-5.45446669e-09 -9.33199662e-09 1.85959394e-09] [-5.45446669e-09 9.33199662e-09 1.85959394e-09] [-5.45446669e-09 -9.33199662e-09 1.85959394e-09]] stress = [-2.88530425e-10 2.13974575e-10 -1.07235946e-10 5.40122542e-25 7.52877378e-11 -3.10670305e-27] energy per atom = -28.331090029077473 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0