element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_mP56_14_4e_8e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.3463', '0.79224545', '0.80894681', '137.4248', '0.82594467', '0.57750469', '0.75248132', '0.67138639', '0.57911265', '0.26329253', '0.39185971', '0.7165206', '0.32337901', '0.88492123', '0.945726', '0.67496883', '0.87944367', '0.69635945', '0.34493275', '0.93851189', '0.6233752', '0.64469438', '0.046672054', '0.86789107', '0.64450188', '0.18681294', '0.62508968', '0.69812616', '0.59647375', '0.54285851', '0.42303177', '0.28628268', '0.50589687', '0.15042073', '0.47775484', '0.2846303', '0.35849665', '0.45430688', '0.40749542', '0.093536977', '0.020131565', '0.70381202', '0.59020754', '0.45555097', '0.43028788', '0.25978851'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.17405533 0.57750469 0.07346335] [0.32861361 0.57911265 0.40809386] [0.60814029 0.7165206 0.0684807 ] [0.11507877 0.945726 0.2099524 ] [0.12055633 0.69635945 0.53451092] [0.06148811 0.6233752 0.29381751] [0.95332795 0.86789107 0.40217017] [0.81318706 0.62508968 0.48868678] [0.40352625 0.54285851 0.17344198] [0.71371732 0.50589687 0.13586195] [0.52224516 0.2846303 0.11925819] [0.54569312 0.40749542 0.3607699 ] [0.97986843 0.70381202 0.42992402] [0.54444903 0.43028788 0.19576246]] spacegroup = 14 cell = [[8.4009, 0, 0], [0, 9.7813, 0], [1.0649868886538, 0, 9.9305568412348]] ========================================= Step Time Energy fmax BFGS: 0 10:23:36 -241.655045 25.8417 BFGS: 1 10:23:36 -261.066284 11.9074 BFGS: 2 10:23:36 -265.190226 18.8978 BFGS: 3 10:23:36 -271.184916 8.1672 BFGS: 4 10:23:36 -273.412945 5.5583 BFGS: 5 10:23:36 -275.236905 3.0492 BFGS: 6 10:23:36 -276.673310 3.1957 BFGS: 7 10:23:36 -278.049339 3.7319 BFGS: 8 10:23:37 -279.252974 4.1679 BFGS: 9 10:23:37 -280.312901 4.0844 BFGS: 10 10:23:37 -281.342807 3.7678 BFGS: 11 10:23:37 -282.285295 3.3396 BFGS: 12 10:23:37 -283.151263 3.2141 BFGS: 13 10:23:37 -283.960797 2.8428 BFGS: 14 10:23:37 -284.728459 2.5084 BFGS: 15 10:23:37 -285.491060 2.4530 BFGS: 16 10:23:37 -286.270361 2.3699 BFGS: 17 10:23:37 -287.059020 2.4384 BFGS: 18 10:23:37 -288.054340 1.9109 BFGS: 19 10:23:37 -289.040511 2.5147 BFGS: 20 10:23:37 -290.253756 2.4968 BFGS: 21 10:23:37 -291.885259 3.1540 BFGS: 22 10:23:37 -294.380440 4.4166 BFGS: 23 10:23:37 -297.433183 6.1142 BFGS: 24 10:23:37 -301.011318 7.9099 BFGS: 25 10:23:37 -305.139858 8.6827 BFGS: 26 10:23:37 -308.833286 4.2506 BFGS: 27 10:23:37 -311.213071 8.9989 BFGS: 28 10:23:37 -313.768502 9.7373 BFGS: 29 10:23:37 -316.215388 10.4164 BFGS: 30 10:23:37 -319.743486 9.0408 BFGS: 31 10:23:37 -322.925166 13.0417 BFGS: 32 10:23:37 -327.557900 11.3572 BFGS: 33 10:23:37 -330.836913 6.3013 BFGS: 34 10:23:37 -334.184011 5.2680 BFGS: 35 10:23:37 -337.682544 6.4567 BFGS: 36 10:23:37 -341.426947 7.2628 BFGS: 37 10:23:37 -345.135592 5.6473 BFGS: 38 10:23:38 -347.641013 6.8890 BFGS: 39 10:23:38 -349.619032 5.1878 BFGS: 40 10:23:38 -351.174472 4.8658 BFGS: 41 10:23:38 -352.548911 4.0248 BFGS: 42 10:23:38 -353.762097 3.6614 BFGS: 43 10:23:38 -354.906621 3.4263 BFGS: 44 10:23:38 -356.000948 3.4035 BFGS: 45 10:23:38 -357.091315 3.3961 BFGS: 46 10:23:38 -358.187063 3.3927 BFGS: 47 10:23:38 -359.269936 3.3893 BFGS: 48 10:23:38 -360.358981 3.5265 BFGS: 49 10:23:38 -361.468749 3.8855 BFGS: 50 10:23:38 -362.619683 4.3381 BFGS: 51 10:23:38 -363.848372 4.8922 BFGS: 52 10:23:39 -365.237201 5.6503 BFGS: 53 10:23:39 -366.960504 6.7267 BFGS: 54 10:23:39 -369.453705 8.3928 BFGS: 55 10:23:39 -372.770480 9.8616 BFGS: 56 10:23:39 -375.845892 9.3163 BFGS: 57 10:23:39 -377.466145 8.9758 BFGS: 58 10:23:39 -378.854221 8.9640 BFGS: 59 10:23:39 -380.183233 8.8770 BFGS: 60 10:23:39 -381.461347 8.2501 BFGS: 61 10:23:39 -382.728417 8.0064 BFGS: 62 10:23:39 -383.995767 7.7405 BFGS: 63 10:23:39 -385.261554 7.5110 BFGS: 64 10:23:39 -386.524230 7.2878 BFGS: 65 10:23:40 -387.782604 7.6698 BFGS: 66 10:23:40 -389.038218 8.1777 BFGS: 67 10:23:40 -390.291816 8.7445 BFGS: 68 10:23:40 -391.545144 9.3642 BFGS: 69 10:23:40 -392.798839 10.0299 BFGS: 70 10:23:40 -394.054707 10.7304 BFGS: 71 10:23:40 -395.312186 11.4608 BFGS: 72 10:23:40 -396.571068 12.1856 BFGS: 73 10:23:40 -397.828413 12.8807 BFGS: 74 10:23:40 -399.084395 13.5131 BFGS: 75 10:23:40 -400.337450 14.0543 BFGS: 76 10:23:41 -401.587324 14.4827 BFGS: 77 10:23:41 -402.837268 14.8062 BFGS: 78 10:23:41 -404.092151 15.0265 BFGS: 79 10:23:41 -405.354135 15.3123 BFGS: 80 10:23:41 -406.621371 15.4798 BFGS: 81 10:23:41 -407.891719 15.5469 BFGS: 82 10:23:41 -409.161023 15.5230 BFGS: 83 10:23:41 -410.424308 15.4254 BFGS: 84 10:23:41 -411.676944 15.4261 BFGS: 85 10:23:41 -412.911609 15.4402 BFGS: 86 10:23:42 -414.125318 15.3884 BFGS: 87 10:23:42 -415.322016 15.4432 BFGS: 88 10:23:42 -416.511554 15.5133 BFGS: 89 10:23:42 -417.703838 15.5505 BFGS: 90 10:23:42 -418.900833 15.5693 BFGS: 91 10:23:42 -420.099728 15.5690 BFGS: 92 10:23:42 -421.297393 15.5733 BFGS: 93 10:23:43 -422.490623 15.5794 BFGS: 94 10:23:43 -423.673714 15.6004 BFGS: 95 10:23:43 -424.839319 15.6306 BFGS: 96 10:23:43 -425.982862 15.6980 BFGS: 97 10:23:43 -427.101361 15.7648 BFGS: 98 10:23:44 -428.195569 15.9126 BFGS: 99 10:23:44 -429.263965 15.9456 BFGS: 100 10:23:44 -430.320421 16.2527 BFGS: 101 10:23:44 -431.347088 16.0408 BFGS: 102 10:23:44 -432.377788 16.4266 BFGS: 103 10:23:44 -433.381635 16.2779 BFGS: 104 10:23:45 -434.387224 16.3422 BFGS: 105 10:23:45 -435.380397 16.3211 BFGS: 106 10:23:45 -436.374935 16.2251 BFGS: 107 10:23:45 -437.351614 16.3341 BFGS: 108 10:23:45 -438.320850 16.1765 BFGS: 109 10:23:45 -439.264545 16.3256 BFGS: 110 10:23:45 -440.196873 16.2762 BFGS: 111 10:23:45 -441.121828 16.4076 BFGS: 112 10:23:46 -442.052450 16.4855 BFGS: 113 10:23:46 -442.991384 16.6376 BFGS: 114 10:23:46 -443.937847 16.7849 BFGS: 115 10:23:46 -444.885793 16.9496 BFGS: 116 10:23:46 -445.822941 17.0709 BFGS: 117 10:23:46 -446.731951 17.1307 BFGS: 118 10:23:46 -447.597495 17.0896 BFGS: 119 10:23:46 -448.423744 16.9336 BFGS: 120 10:23:47 -449.225425 16.7917 BFGS: 121 10:23:47 -450.024080 16.5244 BFGS: 122 10:23:47 -450.814808 16.5705 BFGS: 123 10:23:47 -451.619688 16.2617 BFGS: 124 10:23:47 -452.423385 16.3303 BFGS: 125 10:23:47 -453.249466 16.2223 BFGS: 126 10:23:47 -454.090734 16.2585 BFGS: 127 10:23:47 -454.952998 16.2136 BFGS: 128 10:23:48 -455.833009 16.2517 BFGS: 129 10:23:48 -456.727675 16.2149 BFGS: 130 10:23:48 -457.638288 16.2353 BFGS: 131 10:23:48 -458.556505 16.1967 BFGS: 132 10:23:48 -459.487439 16.1879 BFGS: 133 10:23:48 -460.418733 16.1433 BFGS: 134 10:23:49 -461.358583 16.1078 BFGS: 135 10:23:49 -462.295957 16.0492 BFGS: 136 10:23:49 -463.238750 15.9929 BFGS: 137 10:23:49 -464.175238 15.9185 BFGS: 138 10:23:49 -465.116727 15.8429 BFGS: 139 10:23:49 -466.047550 15.7527 BFGS: 140 10:23:49 -466.984726 15.6609 BFGS: 141 10:23:50 -467.910178 15.5596 BFGS: 142 10:23:50 -468.842436 15.4565 BFGS: 143 10:23:50 -469.763260 15.3480 BFGS: 144 10:23:50 -470.690189 15.2369 BFGS: 145 10:23:50 -471.608478 15.1305 BFGS: 146 10:23:50 -472.532354 15.0155 BFGS: 147 10:23:51 -473.449815 14.9087 BFGS: 148 10:23:51 -474.373526 14.8004 BFGS: 149 10:23:51 -475.292754 14.6987 BFGS: 150 10:23:51 -476.218407 14.5981 BFGS: 151 10:23:51 -477.141434 14.5032 BFGS: 152 10:23:51 -478.072444 14.4108 BFGS: 153 10:23:51 -479.002236 14.3282 BFGS: 154 10:23:52 -479.941442 14.2484 BFGS: 155 10:23:52 -480.879833 14.1804 BFGS: 156 10:23:52 -481.831391 14.1068 BFGS: 157 10:23:52 -482.782897 14.0472 BFGS: 158 10:23:52 -483.751195 13.9756 BFGS: 159 10:23:52 -484.717478 13.9166 BFGS: 160 10:23:52 -485.703562 13.8343 BFGS: 161 10:23:53 -486.684786 13.7679 BFGS: 162 10:23:53 -487.684765 13.6628 BFGS: 163 10:23:53 -488.675374 13.5784 BFGS: 164 10:23:53 -489.678923 13.4428 BFGS: 165 10:23:53 -490.669545 13.3306 BFGS: 166 10:23:53 -491.663304 13.1641 BFGS: 167 10:23:53 -492.642952 13.0172 BFGS: 168 10:23:54 -493.614021 12.8209 BFGS: 169 10:23:54 -494.569869 12.6377 BFGS: 170 10:23:54 -495.507520 12.4127 BFGS: 171 10:23:54 -496.428682 12.1952 BFGS: 172 10:23:54 -497.327021 11.9811 BFGS: 173 10:23:54 -498.207544 11.8842 BFGS: 174 10:23:55 -499.064292 11.7857 BFGS: 175 10:23:55 -499.904547 11.6566 BFGS: 176 10:23:55 -500.724321 11.5327 BFGS: 177 10:23:55 -501.530455 11.3821 BFGS: 178 10:23:55 -502.319314 11.2459 BFGS: 179 10:23:55 -503.098894 11.0811 BFGS: 180 10:23:56 -503.864197 10.9419 BFGS: 181 10:23:56 -504.622850 10.7793 BFGS: 182 10:23:56 -505.369163 10.6426 BFGS: 183 10:23:56 -506.109741 10.4921 BFGS: 184 10:23:56 -506.841517 10.3609 BFGS: 185 10:23:56 -507.567320 10.2306 BFGS: 186 10:23:57 -508.287070 10.1091 BFGS: 187 10:23:57 -509.000352 9.9954 BFGS: 188 10:23:57 -509.709548 9.8868 BFGS: 189 10:23:57 -510.411851 9.7871 BFGS: 190 10:23:57 -511.112177 9.6919 BFGS: 191 10:23:57 -511.807497 9.6036 BFGS: 192 10:23:58 -512.501838 9.5214 BFGS: 193 10:23:58 -513.193165 9.4442 BFGS: 194 10:23:58 -513.885787 9.3725 BFGS: 195 10:23:58 -514.576820 9.3060 BFGS: 196 10:23:58 -515.270570 9.2478 BFGS: 197 10:23:58 -515.964673 9.1926 BFGS: 198 10:23:58 -516.662979 9.1454 BFGS: 199 10:23:58 -517.362899 9.1031 BFGS: 200 10:23:58 -518.067648 9.0693 BFGS: 201 10:23:59 -518.774656 9.0386 BFGS: 202 10:23:59 -519.487045 9.0146 BFGS: 203 10:23:59 -520.202008 8.9892 BFGS: 204 10:23:59 -520.921930 8.9659 BFGS: 205 10:23:59 -521.646941 8.9315 BFGS: 206 10:23:59 -522.381429 8.8925 BFGS: 207 10:23:59 -523.125757 8.8246 BFGS: 208 10:24:00 -523.883397 8.7516 BFGS: 209 10:24:00 -524.642549 8.6390 BFGS: 210 10:24:00 -525.401495 8.5298 BFGS: 211 10:24:00 -526.151802 8.3731 BFGS: 212 10:24:00 -526.900755 8.2468 BFGS: 213 10:24:00 -527.632597 8.0595 BFGS: 214 10:24:00 -528.362275 7.9358 BFGS: 215 10:24:01 -529.067568 7.7438 BFGS: 216 10:24:01 -529.769254 7.6217 BFGS: 217 10:24:01 -530.446994 7.4522 BFGS: 218 10:24:01 -531.117485 7.3283 BFGS: 219 10:24:01 -531.768327 7.1862 BFGS: 220 10:24:01 -532.408324 7.0688 BFGS: 221 10:24:01 -533.031693 6.9467 BFGS: 222 10:24:02 -533.643588 6.8395 BFGS: 223 10:24:02 -534.240872 6.7333 BFGS: 224 10:24:02 -534.826570 6.6377 BFGS: 225 10:24:02 -535.399031 6.5447 BFGS: 226 10:24:02 -535.961434 6.4591 BFGS: 227 10:24:02 -536.511610 6.3785 BFGS: 228 10:24:03 -537.052381 6.3006 BFGS: 229 10:24:03 -537.582384 6.2237 BFGS: 230 10:24:03 -538.103764 6.1471 BFGS: 231 10:24:03 -538.614704 6.0714 BFGS: 232 10:24:03 -539.116438 5.9974 BFGS: 233 10:24:03 -539.608010 5.9233 BFGS: 234 10:24:04 -540.089702 5.8470 BFGS: 235 10:24:04 -540.561640 5.7700 BFGS: 236 10:24:04 -541.024054 5.6886 BFGS: 237 10:24:04 -541.476455 5.6085 BFGS: 238 10:24:04 -541.919489 5.5229 BFGS: 239 10:24:04 -542.352216 5.4349 BFGS: 240 10:24:04 -542.775957 5.3468 BFGS: 241 10:24:04 -543.190785 5.2585 BFGS: 242 10:24:05 -543.598607 5.1741 BFGS: 243 10:24:05 -543.999168 5.0876 BFGS: 244 10:24:05 -544.396069 5.0066 BFGS: 245 10:24:05 -544.789199 4.9256 BFGS: 246 10:24:05 -545.181726 4.8512 BFGS: 247 10:24:05 -545.574102 4.7793 BFGS: 248 10:24:05 -545.968771 4.7126 BFGS: 249 10:24:06 -546.367038 4.6498 BFGS: 250 10:24:06 -546.769565 4.5902 BFGS: 251 10:24:06 -547.177807 4.5324 BFGS: 252 10:24:06 -547.591860 4.4760 BFGS: 253 10:24:06 -548.011908 4.4198 BFGS: 254 10:24:06 -548.437143 4.3609 BFGS: 255 10:24:06 -548.866645 4.2981 BFGS: 256 10:24:06 -549.298914 4.2281 BFGS: 257 10:24:06 -549.732230 4.1471 BFGS: 258 10:24:06 -550.164142 4.2099 BFGS: 259 10:24:07 -550.591757 4.2235 BFGS: 260 10:24:07 -551.011775 4.1719 BFGS: 261 10:24:07 -551.419913 4.0496 BFGS: 262 10:24:07 -551.814047 3.8535 BFGS: 263 10:24:07 -552.191021 3.5976 BFGS: 264 10:24:07 -552.550273 3.2766 BFGS: 265 10:24:07 -552.892075 3.2045 BFGS: 266 10:24:07 -553.219873 3.1931 BFGS: 267 10:24:07 -553.535763 3.2180 BFGS: 268 10:24:08 -553.843993 3.2997 BFGS: 269 10:24:08 -554.145789 3.3640 BFGS: 270 10:24:08 -554.443466 3.4743 BFGS: 271 10:24:08 -554.729749 3.4818 BFGS: 272 10:24:08 -555.009382 3.5651 BFGS: 273 10:24:08 -555.276471 3.4940 BFGS: 274 10:24:08 -555.540597 3.4792 BFGS: 275 10:24:09 -555.797408 3.6266 BFGS: 276 10:24:09 -556.058780 3.7783 BFGS: 277 10:24:09 -556.320676 3.9099 BFGS: 278 10:24:09 -556.595743 4.0373 BFGS: 279 10:24:09 -556.871803 4.0462 BFGS: 280 10:24:09 -557.164099 4.1496 BFGS: 281 10:24:09 -557.457190 4.2162 BFGS: 282 10:24:10 -557.761230 4.4902 BFGS: 283 10:24:10 -558.068912 4.8098 BFGS: 284 10:24:10 -558.378837 5.1390 BFGS: 285 10:24:10 -558.691877 5.4912 BFGS: 286 10:24:10 -559.008236 5.8565 BFGS: 287 10:24:10 -559.332114 6.2406 BFGS: 288 10:24:11 -559.666270 6.6260 BFGS: 289 10:24:11 -560.019195 7.0052 BFGS: 290 10:24:11 -560.407431 7.3446 BFGS: 291 10:24:11 -560.875929 7.6091 BFGS: 292 10:24:11 -561.313593 7.6090 BFGS: 293 10:24:11 -561.749987 7.3660 BFGS: 294 10:24:11 -562.169561 7.1351 BFGS: 295 10:24:12 -562.584618 7.1223 BFGS: 296 10:24:12 -563.001626 7.3387 BFGS: 297 10:24:12 -563.427473 7.4711 BFGS: 298 10:24:12 -563.852094 7.5286 BFGS: 299 10:24:12 -564.283965 7.5014 BFGS: 300 10:24:12 -564.722504 7.4482 BFGS: 301 10:24:12 -565.170202 7.3269 BFGS: 302 10:24:12 -565.625345 7.2220 BFGS: 303 10:24:12 -566.083270 7.0233 BFGS: 304 10:24:13 -566.541150 6.9230 BFGS: 305 10:24:13 -566.986992 6.6518 BFGS: 306 10:24:13 -567.430482 6.6231 BFGS: 307 10:24:13 -567.846690 6.3215 BFGS: 308 10:24:13 -568.260052 6.3184 BFGS: 309 10:24:14 -568.642125 6.0844 BFGS: 310 10:24:14 -569.015414 6.0565 BFGS: 311 10:24:14 -569.360733 5.9037 BFGS: 312 10:24:14 -569.691066 5.8742 BFGS: 313 10:24:14 -569.998904 5.7763 BFGS: 314 10:24:15 -570.296254 5.7572 BFGS: 315 10:24:15 -570.578318 5.6753 BFGS: 316 10:24:15 -570.857463 5.6583 BFGS: 317 10:24:15 -571.128180 5.5581 BFGS: 318 10:24:15 -571.401101 5.5263 BFGS: 319 10:24:15 -571.664836 5.4830 BFGS: 320 10:24:15 -571.929715 5.6730 BFGS: 321 10:24:15 -572.180559 5.7691 BFGS: 322 10:24:15 -572.429943 5.8952 BFGS: 323 10:24:16 -572.662923 5.9272 BFGS: 324 10:24:16 -572.890791 5.9859 BFGS: 325 10:24:16 -573.105311 5.9561 BFGS: 326 10:24:16 -573.313030 5.9390 BFGS: 327 10:24:16 -573.511564 5.8692 BFGS: 328 10:24:16 -573.707095 5.8027 BFGS: 329 10:24:17 -573.899670 5.7176 BFGS: 330 10:24:17 -574.093590 5.6395 BFGS: 331 10:24:17 -574.289754 5.5581 BFGS: 332 10:24:17 -574.542961 5.4612 BFGS: 333 10:24:17 -574.924919 5.4224 BFGS: 334 10:24:17 -575.617222 5.2253 BFGS: 335 10:24:17 -576.628966 5.2623 BFGS: 336 10:24:17 -578.159510 4.8794 BFGS: 337 10:24:18 -580.099452 5.5043 BFGS: 338 10:24:18 -582.213310 5.6518 BFGS: 339 10:24:18 -584.055608 6.5839 BFGS: 340 10:24:18 -584.898688 8.6030 BFGS: 341 10:24:18 -585.510663 8.4955 BFGS: 342 10:24:18 -586.129107 7.8450 BFGS: 343 10:24:18 -586.713314 7.1182 BFGS: 344 10:24:18 -587.277375 6.4363 BFGS: 345 10:24:19 -587.798886 5.7418 BFGS: 346 10:24:19 -588.290953 5.4333 BFGS: 347 10:24:19 -588.745270 5.2333 BFGS: 348 10:24:19 -589.175656 5.3825 BFGS: 349 10:24:19 -589.581419 5.6580 BFGS: 350 10:24:19 -589.972924 5.9183 BFGS: 351 10:24:19 -590.349988 6.1330 BFGS: 352 10:24:19 -590.719270 6.3306 BFGS: 353 10:24:19 -591.080190 6.4854 BFGS: 354 10:24:19 -591.436543 6.6262 BFGS: 355 10:24:20 -591.787264 6.7255 BFGS: 356 10:24:20 -592.134427 6.8089 BFGS: 357 10:24:20 -592.477599 6.8660 BFGS: 358 10:24:20 -592.819247 6.9006 BFGS: 359 10:24:20 -593.158176 6.9132 BFGS: 360 10:24:20 -593.497001 6.9073 BFGS: 361 10:24:20 -593.834328 6.8819 BFGS: 362 10:24:20 -594.173237 6.8360 BFGS: 363 10:24:20 -594.511039 6.7715 BFGS: 364 10:24:20 -594.852336 6.6856 BFGS: 365 10:24:20 -595.192411 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-856.582524 3.2666 BFGS: 1041 10:25:26 -856.728649 3.0761 BFGS: 1042 10:25:26 -856.871252 2.8412 BFGS: 1043 10:25:26 -857.009016 2.6264 BFGS: 1044 10:25:26 -857.138897 2.4136 BFGS: 1045 10:25:26 -857.259891 2.3475 BFGS: 1046 10:25:27 -857.371106 2.3138 BFGS: 1047 10:25:27 -857.474164 2.2964 BFGS: 1048 10:25:27 -857.569130 2.2988 BFGS: 1049 10:25:27 -857.656771 2.3083 BFGS: 1050 10:25:27 -857.738034 2.3273 BFGS: 1051 10:25:27 -857.813787 2.3452 BFGS: 1052 10:25:27 -857.885172 2.3663 BFGS: 1053 10:25:28 -857.953266 2.4667 BFGS: 1054 10:25:28 -858.019343 2.5564 BFGS: 1055 10:25:28 -858.084200 2.6368 BFGS: 1056 10:25:28 -858.149046 2.7109 BFGS: 1057 10:25:28 -858.215469 2.7737 BFGS: 1058 10:25:28 -858.284449 2.8310 BFGS: 1059 10:25:28 -858.357019 2.8772 BFGS: 1060 10:25:28 -858.433253 2.9170 BFGS: 1061 10:25:29 -858.515017 2.9433 BFGS: 1062 10:25:29 -858.602543 2.9575 BFGS: 1063 10:25:29 -858.696535 2.9532 BFGS: 1064 10:25:29 -858.796386 2.9316 BFGS: 1065 10:25:29 -858.902067 2.8775 BFGS: 1066 10:25:29 -859.011085 2.7858 BFGS: 1067 10:25:29 -859.097954 2.6602 BFGS: 1068 10:25:29 -859.160356 2.5256 BFGS: 1069 10:25:30 -859.209798 2.3904 BFGS: 1070 10:25:30 -859.252831 2.2531 BFGS: 1071 10:25:30 -859.293992 2.1207 BFGS: 1072 10:25:30 -859.329596 2.2510 BFGS: 1073 10:25:30 -859.365602 2.3067 BFGS: 1074 10:25:30 -859.412699 2.3544 BFGS: 1075 10:25:30 -859.477467 2.3615 BFGS: 1076 10:25:31 -859.528616 2.3841 BFGS: 1077 10:25:31 -859.571071 2.3684 BFGS: 1078 10:25:31 -859.609704 2.3556 BFGS: 1079 10:25:31 -859.644785 2.3122 BFGS: 1080 10:25:31 -859.677654 2.3857 BFGS: 1081 10:25:31 -859.708497 2.4354 BFGS: 1082 10:25:31 -859.739203 2.4209 BFGS: 1083 10:25:31 -859.770145 2.3709 BFGS: 1084 10:25:32 -859.803930 2.2023 BFGS: 1085 10:25:32 -859.838790 1.9081 BFGS: 1086 10:25:32 -859.860792 1.6134 BFGS: 1087 10:25:32 -859.881958 1.3655 BFGS: 1088 10:25:32 -859.894025 1.2751 BFGS: 1089 10:25:32 -859.907427 1.2853 BFGS: 1090 10:25:32 -859.926871 1.3781 BFGS: 1091 10:25:32 -859.963669 1.4849 BFGS: 1092 10:25:33 -859.995845 1.6930 BFGS: 1093 10:25:33 -860.023076 1.7260 BFGS: 1094 10:25:33 -860.047694 1.7840 BFGS: 1095 10:25:33 -860.070446 1.8029 BFGS: 1096 10:25:33 -860.091046 1.8206 BFGS: 1097 10:25:33 -860.109903 1.8256 BFGS: 1098 10:25:33 -860.126876 1.8331 BFGS: 1099 10:25:33 -860.142068 1.8314 BFGS: 1100 10:25:34 -860.155736 1.8285 BFGS: 1101 10:25:34 -860.168022 1.8255 BFGS: 1102 10:25:34 -860.180292 1.8421 BFGS: 1103 10:25:34 -860.194195 1.8216 BFGS: 1104 10:25:34 -860.207894 1.8285 BFGS: 1105 10:25:34 -860.225927 1.8556 BFGS: 1106 10:25:34 -860.241332 1.8599 BFGS: 1107 10:25:34 -860.259412 1.8216 BFGS: 1108 10:25:35 -860.280653 1.7156 BFGS: 1109 10:25:35 -860.305910 1.6717 BFGS: 1110 10:25:35 -860.327558 1.7176 BFGS: 1111 10:25:35 -860.346478 1.7704 BFGS: 1112 10:25:35 -860.364558 1.7740 BFGS: 1113 10:25:35 -860.382818 1.7857 BFGS: 1114 10:25:35 -860.401610 1.7170 BFGS: 1115 10:25:35 -860.420914 1.6697 BFGS: 1116 10:25:36 -860.446721 1.5390 BFGS: 1117 10:25:36 -860.471122 1.6914 BFGS: 1118 10:25:36 -860.494604 1.7121 BFGS: 1119 10:25:36 -860.514846 1.7152 BFGS: 1120 10:25:36 -860.535099 1.6407 BFGS: 1121 10:25:36 -860.552246 1.6383 BFGS: 1122 10:25:36 -860.574354 1.6120 BFGS: 1123 10:25:36 -860.596081 1.6961 BFGS: 1124 10:25:36 -860.612999 1.6700 BFGS: 1125 10:25:36 -860.630536 1.6443 BFGS: 1126 10:25:36 -860.649259 1.5748 BFGS: 1127 10:25:36 -860.672592 1.4616 BFGS: 1128 10:25:36 -860.704157 1.2622 BFGS: 1129 10:25:36 -860.748901 0.9223 BFGS: 1130 10:25:37 -860.784628 0.7670 BFGS: 1131 10:25:37 -860.813630 0.6980 BFGS: 1132 10:25:37 -860.833654 0.6133 BFGS: 1133 10:25:37 -860.849825 0.6233 BFGS: 1134 10:25:37 -860.861157 0.5752 BFGS: 1135 10:25:37 -860.880067 0.4875 BFGS: 1136 10:25:37 -860.891650 0.5786 BFGS: 1137 10:25:37 -860.903390 0.6792 BFGS: 1138 10:25:37 -860.913949 0.7188 BFGS: 1139 10:25:37 -860.923053 0.6889 BFGS: 1140 10:25:37 -860.930819 0.5692 BFGS: 1141 10:25:37 -860.939472 0.5713 BFGS: 1142 10:25:38 -860.951627 0.6313 BFGS: 1143 10:25:38 -860.958787 0.5956 BFGS: 1144 10:25:38 -860.963859 0.5550 BFGS: 1145 10:25:38 -860.967803 0.5554 BFGS: 1146 10:25:38 -860.971539 0.5491 BFGS: 1147 10:25:38 -860.974965 0.5797 BFGS: 1148 10:25:38 -860.978121 0.6444 BFGS: 1149 10:25:38 -860.982110 0.7254 BFGS: 1150 10:25:38 -860.986880 0.7513 BFGS: 1151 10:25:38 -860.992051 0.6393 BFGS: 1152 10:25:39 -860.995623 0.4876 BFGS: 1153 10:25:39 -860.997714 0.4675 BFGS: 1154 10:25:39 -860.999054 0.4879 BFGS: 1155 10:25:39 -861.000070 0.5111 BFGS: 1156 10:25:39 -861.000860 0.5180 BFGS: 1157 10:25:39 -861.001600 0.5348 BFGS: 1158 10:25:39 -861.002566 0.5466 BFGS: 1159 10:25:39 -861.004026 0.5697 BFGS: 1160 10:25:39 -861.006428 0.5920 BFGS: 1161 10:25:39 -861.010161 0.6243 BFGS: 1162 10:25:39 -861.016990 0.7276 BFGS: 1163 10:25:39 -861.030347 0.8984 BFGS: 1164 10:25:39 -861.046322 1.0110 BFGS: 1165 10:25:40 -861.065316 1.0712 BFGS: 1166 10:25:40 -861.086728 1.0949 BFGS: 1167 10:25:40 -861.109840 1.0920 BFGS: 1168 10:25:40 -861.134238 1.0686 BFGS: 1169 10:25:40 -861.159007 1.0347 BFGS: 1170 10:25:40 -861.184049 0.9884 BFGS: 1171 10:25:40 -861.208649 0.9385 BFGS: 1172 10:25:40 -861.232513 0.8838 BFGS: 1173 10:25:40 -861.255455 0.8765 BFGS: 1174 10:25:40 -861.277210 0.8780 BFGS: 1175 10:25:40 -861.297524 0.8794 BFGS: 1176 10:25:40 -861.316312 0.8805 BFGS: 1177 10:25:40 -861.333655 0.8826 BFGS: 1178 10:25:40 -861.349438 0.8841 BFGS: 1179 10:25:40 -861.363509 0.8847 BFGS: 1180 10:25:41 -861.375911 0.8859 BFGS: 1181 10:25:41 -861.386686 0.8873 BFGS: 1182 10:25:41 -861.395812 0.8873 BFGS: 1183 10:25:41 -861.403238 0.8915 BFGS: 1184 10:25:41 -861.408797 0.8784 BFGS: 1185 10:25:41 -861.412653 0.8899 BFGS: 1186 10:25:41 -861.414760 0.8611 BFGS: 1187 10:25:41 -861.415707 0.8760 BFGS: 1188 10:25:41 -861.416285 0.8642 BFGS: 1189 10:25:42 -861.417081 0.8540 BFGS: 1190 10:25:42 -861.417525 0.8695 BFGS: 1191 10:25:42 -861.417978 0.8821 BFGS: 1192 10:25:42 -861.418147 0.8932 BFGS: 1193 10:25:42 -861.418376 0.8916 BFGS: 1194 10:25:42 -861.418417 0.8898 BFGS: 1195 10:25:42 -861.418454 0.8833 BFGS: 1196 10:25:42 -861.418468 0.8793 BFGS: 1197 10:25:42 -861.418484 0.8785 BFGS: 1198 10:25:42 -861.418492 0.8770 BFGS: 1199 10:25:42 -861.418498 0.8782 BFGS: 1200 10:25:42 -861.418501 0.8777 BFGS: 1201 10:25:42 -861.418503 0.8777 BFGS: 1202 10:25:42 -861.418504 0.8773 BFGS: 1203 10:25:42 -861.418505 0.8771 BFGS: 1204 10:25:43 -861.418506 0.8770 BFGS: 1205 10:25:43 -861.418506 0.8768 BFGS: 1206 10:25:43 -861.418506 0.8769 BFGS: 1207 10:25:43 -861.418506 0.8767 BFGS: 1208 10:25:43 -861.418506 0.8768 BFGS: 1209 10:25:43 -861.418506 0.8766 BFGS: 1210 10:25:43 -861.418506 0.8766 BFGS: 1211 10:25:43 -861.418506 0.8764 BFGS: 1212 10:25:43 -861.418506 0.8763 BFGS: 1213 10:25:43 -861.418506 0.8762 BFGS: 1214 10:25:43 -861.418506 0.8762 BFGS: 1215 10:25:43 -861.418506 0.8762 BFGS: 1216 10:25:43 -861.418506 0.8762 BFGS: 1217 10:25:43 -861.418506 0.8762 BFGS: 1218 10:25:44 -861.418506 0.8762 BFGS: 1219 10:25:44 -861.418506 0.8761 BFGS: 1220 10:25:44 -861.418506 0.8761 BFGS: 1221 10:25:44 -861.418506 0.8760 BFGS: 1222 10:25:44 -861.418506 0.8760 BFGS: 1223 10:25:44 -861.418507 0.8759 BFGS: 1224 10:25:44 -861.418507 0.8759 BFGS: 1225 10:25:44 -861.418509 0.8758 BFGS: 1226 10:25:44 -861.418512 0.8758 BFGS: 1227 10:25:44 -861.418522 0.8758 BFGS: 1228 10:25:44 -861.418545 0.8761 BFGS: 1229 10:25:44 -861.418606 0.8765 BFGS: 1230 10:25:44 -861.418761 0.8774 BFGS: 1231 10:25:44 -861.419157 0.8789 BFGS: 1232 10:25:44 -861.420164 0.8811 BFGS: 1233 10:25:44 -861.422721 0.8850 BFGS: 1234 10:25:44 -861.429091 0.8915 BFGS: 1235 10:25:44 -861.441058 0.9318 BFGS: 1236 10:25:44 -861.454781 0.9926 BFGS: 1237 10:25:44 -861.470508 1.0361 BFGS: 1238 10:25:45 -861.487319 1.0695 BFGS: 1239 10:25:45 -861.504925 1.0949 BFGS: 1240 10:25:45 -861.522911 1.1448 BFGS: 1241 10:25:45 -861.541723 1.1945 BFGS: 1242 10:25:45 -861.561102 1.2370 BFGS: 1243 10:25:45 -861.580174 1.2654 BFGS: 1244 10:25:45 -861.599921 1.2947 BFGS: 1245 10:25:45 -861.620055 1.3182 BFGS: 1246 10:25:45 -861.640371 1.3399 BFGS: 1247 10:25:45 -861.660777 1.3576 BFGS: 1248 10:25:45 -861.681459 1.3734 BFGS: 1249 10:25:45 -861.701959 1.3867 BFGS: 1250 10:25:45 -861.722939 1.3976 BFGS: 1251 10:25:45 -861.743796 1.4062 BFGS: 1252 10:25:45 -861.764864 1.4135 BFGS: 1253 10:25:45 -861.786050 1.4191 BFGS: 1254 10:25:45 -861.807423 1.4236 BFGS: 1255 10:25:45 -861.828881 1.4267 BFGS: 1256 10:25:45 -861.850388 1.4289 BFGS: 1257 10:25:45 -861.871963 1.4300 BFGS: 1258 10:25:46 -861.893579 1.4304 BFGS: 1259 10:25:46 -861.915243 1.4304 BFGS: 1260 10:25:46 -861.936925 1.4283 BFGS: 1261 10:25:46 -861.958398 1.4266 BFGS: 1262 10:25:46 -861.980126 1.4244 BFGS: 1263 10:25:46 -862.001832 1.4218 BFGS: 1264 10:25:46 -862.023570 1.4187 BFGS: 1265 10:25:46 -862.045322 1.4151 BFGS: 1266 10:25:46 -862.067084 1.4112 BFGS: 1267 10:25:46 -862.088903 1.4067 BFGS: 1268 10:25:46 -862.110768 1.4015 BFGS: 1269 10:25:46 -862.132488 1.3963 BFGS: 1270 10:25:46 -862.154206 1.3907 BFGS: 1271 10:25:46 -862.175886 1.3847 BFGS: 1272 10:25:46 -862.197474 1.3774 BFGS: 1273 10:25:47 -862.218878 1.3711 BFGS: 1274 10:25:47 -862.240436 1.3630 BFGS: 1275 10:25:47 -862.261817 1.3553 BFGS: 1276 10:25:47 -862.283209 1.3461 BFGS: 1277 10:25:47 -862.304424 1.3368 BFGS: 1278 10:25:47 -862.325585 1.3262 BFGS: 1279 10:25:47 -862.346410 1.3156 BFGS: 1280 10:25:47 -862.367324 1.3033 BFGS: 1281 10:25:47 -862.387734 1.2918 BFGS: 1282 10:25:47 -862.408316 1.2775 BFGS: 1283 10:25:47 -862.428551 1.2644 BFGS: 1284 10:25:47 -862.448583 1.2495 BFGS: 1285 10:25:47 -862.468547 1.2344 BFGS: 1286 10:25:47 -862.488377 1.2191 BFGS: 1287 10:25:47 -862.507833 1.2027 BFGS: 1288 10:25:48 -862.527029 1.1861 BFGS: 1289 10:25:48 -862.546182 1.1682 BFGS: 1290 10:25:48 -862.565018 1.1501 BFGS: 1291 10:25:48 -862.583345 1.1328 BFGS: 1292 10:25:48 -862.601852 1.1124 BFGS: 1293 10:25:48 -862.619608 1.0954 BFGS: 1294 10:25:48 -862.637655 1.0734 BFGS: 1295 10:25:48 -862.654894 1.0561 BFGS: 1296 10:25:48 -862.671766 1.0335 BFGS: 1297 10:25:48 -862.688986 1.0146 BFGS: 1298 10:25:48 -862.705447 0.9944 BFGS: 1299 10:25:48 -862.721817 0.9781 BFGS: 1300 10:25:48 -862.737933 0.9540 BFGS: 1301 10:25:48 -862.753634 0.9342 BFGS: 1302 10:25:49 -862.769154 0.9103 BFGS: 1303 10:25:49 -862.783945 0.8902 BFGS: 1304 10:25:49 -862.798932 0.8653 BFGS: 1305 10:25:49 -862.813155 0.8445 BFGS: 1306 10:25:49 -862.827473 0.8184 BFGS: 1307 10:25:49 -862.840943 0.7986 BFGS: 1308 10:25:49 -862.854573 0.7705 BFGS: 1309 10:25:49 -862.867348 0.7508 BFGS: 1310 10:25:49 -862.880222 0.7216 BFGS: 1311 10:25:49 -862.892114 0.7018 BFGS: 1312 10:25:49 -862.903701 0.6742 BFGS: 1313 10:25:49 -862.915112 0.6522 BFGS: 1314 10:25:49 -862.926251 0.6245 BFGS: 1315 10:25:49 -862.936132 0.6013 BFGS: 1316 10:25:49 -862.946718 0.5748 BFGS: 1317 10:25:50 -862.956273 0.5510 BFGS: 1318 10:25:50 -862.965855 0.5224 BFGS: 1319 10:25:50 -862.974600 0.4983 BFGS: 1320 10:25:50 -862.983203 0.4684 BFGS: 1321 10:25:50 -862.991118 0.4433 BFGS: 1322 10:25:50 -862.998671 0.4125 BFGS: 1323 10:25:50 -863.005655 0.3863 BFGS: 1324 10:25:50 -863.012192 0.3547 BFGS: 1325 10:25:50 -863.018159 0.3276 BFGS: 1326 10:25:50 -863.023628 0.2948 BFGS: 1327 10:25:50 -863.028531 0.2667 BFGS: 1328 10:25:50 -863.032897 0.2328 BFGS: 1329 10:25:50 -863.036699 0.2029 BFGS: 1330 10:25:51 -863.039885 0.1686 BFGS: 1331 10:25:51 -863.042491 0.1375 BFGS: 1332 10:25:51 -863.044422 0.1019 BFGS: 1333 10:25:51 -863.045759 0.0700 BFGS: 1334 10:25:51 -863.046390 0.0273 BFGS: 1335 10:25:51 -863.046457 0.0221 BFGS: 1336 10:25:51 -863.046473 0.0119 BFGS: 1337 10:25:51 -863.046486 0.0105 BFGS: 1338 10:25:51 -863.046499 0.0074 BFGS: 1339 10:25:51 -863.046500 0.0058 BFGS: 1340 10:25:51 -863.046500 0.0045 BFGS: 1341 10:25:51 -863.046501 0.0018 BFGS: 1342 10:25:52 -863.046501 0.0006 BFGS: 1343 10:25:52 -863.046501 0.0003 BFGS: 1344 10:25:52 -863.046501 0.0001 BFGS: 1345 10:25:52 -863.046501 0.0001 BFGS: 1346 10:25:52 -863.046501 0.0000 BFGS: 1347 10:25:52 -863.046501 0.0000 BFGS: 1348 10:25:52 -863.046501 0.0000 BFGS: 1349 10:25:52 -863.046501 0.0000 BFGS: 1350 10:25:52 -863.046501 0.0000 BFGS: 1351 10:25:52 -863.046501 0.0000 BFGS: 1352 10:25:52 -863.046501 0.0000 BFGS: 1353 10:25:52 -863.046501 0.0000 BFGS: 1354 10:25:52 -863.046501 0.0000 BFGS: 1355 10:25:52 -863.046501 0.0000 BFGS: 1356 10:25:52 -863.046501 0.0000 Minimization converged after 1356 steps. Maximum force component: 7.476793707565081e-09 eV/Angstrom Maximum stress component: 8.506057274920635e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.18318636 0.41495854 0.95450417] [0.81681364 0.91495854 0.54549583] [0.81681364 0.58504146 0.04549583] [0.18318636 0.08504146 0.45450417] [0.51395513 0.50231169 0.32447991] [0.48604487 0.00231169 0.17552009] [0.48604487 0.49768831 0.67552009] [0.51395513 0.99768831 0.82447991] [0.45002548 0.6792985 0.97418703] [0.54997452 0.1792985 0.52581297] [0.54997452 0.3207015 0.02581297] [0.45002548 0.8207015 0.47418703] [0.84349762 0.92674548 0.21412081] [0.15650238 0.42674548 0.28587919] [0.15650238 0.07325452 0.78587919] [0.84349762 0.57325452 0.71412081] [0.13610093 0.66921217 0.58440459] [0.86389907 0.16921217 0.91559541] [0.86389907 0.33078783 0.41559541] [0.13610093 0.83078783 0.08440459] [0.0352979 0.57198729 0.43693213] [0.9647021 0.07198729 0.06306787] [0.9647021 0.42801271 0.56306787] [0.0352979 0.92801271 0.93693213] [0.97669438 0.71471723 0.46008525] [0.02330562 0.21471723 0.03991475] [0.02330562 0.28528277 0.53991475] [0.97669438 0.78528277 0.96008525] [0.9881964 0.41542332 0.42260572] [0.0118036 0.91542332 0.07739428] [0.0118036 0.58457668 0.57739428] [0.9881964 0.08457668 0.92260572] [0.80041461 0.22381454 0.27369722] [0.19958539 0.72381454 0.22630278] [0.19958539 0.77618546 0.72630278] [0.80041461 0.27618546 0.77369722] [0.849411 0.37965048 0.25920084] [0.150589 0.87965048 0.24079916] [0.150589 0.62034952 0.74079916] [0.849411 0.12034952 0.75920084] [0.90702146 0.16721 0.44616237] [0.09297854 0.66721 0.05383763] [0.09297854 0.83279 0.55383763] [0.90702146 0.33279 0.94616237] [0.96259691 0.26100157 0.36016321] [0.03740309 0.76100157 0.13983679] [0.03740309 0.73899843 0.63983679] [0.96259691 0.23899843 0.86016321] [0.81907642 0.55331225 0.36833859] [0.18092358 0.05331225 0.13166141] [0.18092358 0.44668775 0.63166141] [0.81907642 0.94668775 0.86833859] [0.87630398 0.2389771 0.11755705] [0.12369602 0.7389771 0.38244295] [0.12369602 0.7610229 0.88244295] [0.87630398 0.2610229 0.61755705]] cellpar = Cell([[8.992266587703677, -4.317984762735996e-17, -2.055510482217663], [-1.1533404823694136e-16, 7.815342443737879, 3.8203275906193376e-17], [-2.767344629789909, 1.1000066287864256e-17, 7.868207995150246]]) forces = [[ 3.59937272e-10 -4.34798898e-10 -1.94989141e-09] [-3.59937272e-10 -4.34798898e-10 1.94989141e-09] [-3.59937272e-10 4.34798898e-10 1.94989141e-09] [ 3.59937272e-10 4.34798898e-10 -1.94989141e-09] [-3.83216147e-10 -1.14598706e-09 7.72654554e-10] [ 3.83216147e-10 -1.14598706e-09 -7.72654554e-10] [ 3.83216147e-10 1.14598706e-09 -7.72654554e-10] [-3.83216147e-10 1.14598706e-09 7.72654554e-10] [-2.81105434e-09 1.57692233e-09 3.53582261e-10] [ 2.81105434e-09 1.57692233e-09 -3.53582261e-10] [ 2.81105434e-09 -1.57692233e-09 -3.53582261e-10] [-2.81105434e-09 -1.57692233e-09 3.53582261e-10] [ 1.47729969e-09 9.71447534e-10 -3.38507019e-09] [-1.47729969e-09 9.71447534e-10 3.38507019e-09] [-1.47729969e-09 -9.71447534e-10 3.38507019e-09] [ 1.47729969e-09 -9.71447534e-10 -3.38507019e-09] [ 2.42185523e-09 -6.88172859e-10 1.99863700e-09] [-2.42185523e-09 -6.88172859e-10 -1.99863700e-09] [-2.42185523e-09 6.88172859e-10 -1.99863700e-09] [ 2.42185523e-09 6.88172859e-10 1.99863700e-09] [ 1.28254032e-10 3.00150997e-09 3.46730962e-09] [-1.28254032e-10 3.00150997e-09 -3.46730962e-09] [-1.28254032e-10 -3.00150997e-09 -3.46730962e-09] [ 1.28254032e-10 -3.00150997e-09 3.46730962e-09] [ 1.09309302e-09 2.63047514e-09 -4.99125889e-09] [-1.09309302e-09 2.63047514e-09 4.99125889e-09] [-1.09309302e-09 -2.63047514e-09 4.99125889e-09] [ 1.09309302e-09 -2.63047514e-09 -4.99125889e-09] [ 1.47966759e-09 3.18395881e-09 -1.54958216e-09] [-1.47966759e-09 3.18395881e-09 1.54958216e-09] [-1.47966759e-09 -3.18395881e-09 1.54958216e-09] [ 1.47966759e-09 -3.18395881e-09 -1.54958216e-09] [-7.47679371e-09 -1.33515357e-09 5.97681818e-10] [ 7.47679371e-09 -1.33515357e-09 -5.97681818e-10] [ 7.47679371e-09 1.33515357e-09 -5.97681818e-10] [-7.47679371e-09 1.33515357e-09 5.97681818e-10] [ 2.42373186e-09 6.09252601e-09 -7.50464192e-10] [-2.42373186e-09 6.09252601e-09 7.50464192e-10] [-2.42373186e-09 -6.09252601e-09 7.50464192e-10] [ 2.42373186e-09 -6.09252601e-09 -7.50464192e-10] [-5.45139603e-10 1.20891398e-09 -1.12706325e-09] [ 5.45139603e-10 1.20891398e-09 1.12706325e-09] [ 5.45139603e-10 -1.20891398e-09 1.12706325e-09] [-5.45139603e-10 -1.20891398e-09 -1.12706325e-09] [ 2.76906153e-09 -2.08730563e-09 5.09155336e-10] [-2.76906153e-09 -2.08730563e-09 -5.09155336e-10] [-2.76906153e-09 2.08730563e-09 -5.09155336e-10] [ 2.76906153e-09 2.08730563e-09 5.09155336e-10] [-2.27780909e-09 -2.98435653e-09 -9.09190971e-10] [ 2.27780909e-09 -2.98435653e-09 9.09190971e-10] [ 2.27780909e-09 2.98435653e-09 9.09190971e-10] [-2.27780909e-09 2.98435653e-09 -9.09190971e-10] [-1.83826535e-10 -4.26553613e-11 2.90620230e-09] [ 1.83826535e-10 -4.26553613e-11 -2.90620230e-09] [ 1.83826535e-10 4.26553613e-11 -2.90620230e-09] [-1.83826535e-10 4.26553613e-11 2.90620230e-09]] stress = [-8.50605727e-11 3.57110653e-11 -5.13971236e-11 -9.67997758e-27 1.57107162e-11 1.35428557e-27] energy per atom = -15.411544655157732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0