element(s): ['H', 'N', 'O'] AFLOW prototype label: A4B2C3_tP72_77_8d_ab2c2d_6d Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', '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: ['8.1746', '1.2191789', '0.25055518', '0.25626815', '0.25562792', '0.75533369', '0.08318577', '0.93980435', '0.31248025', '0.93535269', '0.58326232', '0.1974181', '0.91870617', '0.43759685', '0.31738134', '0.41781765', '0.5660424', '0.197683', '0.43785226', '0.41821134', '0.31732351', '0.43266819', '0.077440854', '0.31646378', '0.57782876', '0.071126728', '0.19714148', '0.062583964', '0.084566867', '0.1927825', '0.25377535', '0.26447022', '0.5099784', '0.23812218', '0.23918482', '0.0090769645', '0.11981398', '0.24868708', '0.4513179', '0.38906954', '0.25495354', '0.44677831', '0.25761155', '0.29017076', '0.63687949', '0.10901774', '0.23463877', '0.93938213', '0.37759611', '0.22739891', '0.95645737', '0.22562512', '0.25602097', '0.13656304'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O'] representative atom coordinates = [[0.08318577 0.93980435 0.31248025] [0.93535269 0.58326232 0.1974181 ] [0.91870617 0.43759685 0.31738134] [0.41781765 0.5660424 0.197683 ] [0.43785226 0.41821134 0.31732351] [0.43266819 0.07744085 0.31646378] [0.57782876 0.07112673 0.19714148] [0.06258396 0.08456687 0.1927825 ] [0. 0. 0.25055518] [0.5 0.5 0.25626815] [0. 0.5 0.25562792] [0. 0.5 0.75533369] [0.25377535 0.26447022 0.5099784 ] [0.23812218 0.23918482 0.00907696] [0.11981398 0.24868708 0.4513179 ] [0.38906954 0.25495354 0.44677831] [0.25761155 0.29017076 0.63687949] [0.10901774 0.23463877 0.93938213] [0.37759611 0.22739891 0.95645737] [0.22562512 0.25602097 0.13656304]] spacegroup = 77 cell = [[8.1746, 0, 0], [0, 8.1746, 0], [0, 0, 9.9663]] ========================================= Step Time Energy fmax BFGS: 0 15:03:34 -354.059647 87.7383 BFGS: 1 15:03:35 -394.029447 35.1700 BFGS: 2 15:03:35 -401.255502 61.7506 BFGS: 3 15:03:35 -393.602935 59.5852 BFGS: 4 15:03:36 -407.894892 16.5885 BFGS: 5 15:03:36 -410.694827 16.6009 BFGS: 6 15:03:37 -407.337665 21.0840 BFGS: 7 15:03:37 -415.440002 8.0937 BFGS: 8 15:03:38 -408.190136 32.0279 BFGS: 9 15:03:38 -414.997051 19.5207 BFGS: 10 15:03:39 -412.360150 22.0982 BFGS: 11 15:03:39 -413.538158 12.3722 BFGS: 12 15:03:40 -414.685288 27.0330 BFGS: 13 15:03:41 -408.950863 59.7410 BFGS: 14 15:03:42 -410.882407 28.9136 BFGS: 15 15:03:42 -414.094153 22.0750 BFGS: 16 15:03:43 -412.222322 29.9018 BFGS: 17 15:03:44 -416.431848 29.0160 BFGS: 18 15:03:45 -414.658957 54.5115 BFGS: 19 15:03:46 -410.896783 46.8923 BFGS: 20 15:03:47 -420.100766 18.5256 BFGS: 21 15:03:48 -424.820598 9.5930 BFGS: 22 15:03:50 -428.286238 9.1513 BFGS: 23 15:03:51 -431.708112 9.7255 BFGS: 24 15:03:53 -434.985504 19.6792 BFGS: 25 15:03:53 -437.786492 30.9307 BFGS: 26 15:03:54 -440.142326 34.8768 BFGS: 27 15:03:56 -442.704582 32.7268 BFGS: 28 15:03:58 -445.236930 28.6354 BFGS: 29 15:03:59 -447.694402 24.8932 BFGS: 30 15:04:00 -450.067634 28.6847 BFGS: 31 15:04:01 -452.403838 36.8827 BFGS: 32 15:04:02 -454.670332 45.6946 BFGS: 33 15:04:03 -456.737469 54.5558 BFGS: 34 15:04:04 -458.863566 60.3464 BFGS: 35 15:04:05 -461.109530 63.5975 BFGS: 36 15:04:06 -463.499332 64.8855 BFGS: 37 15:04:07 -465.922075 64.4462 BFGS: 38 15:04:09 -468.542087 62.6028 BFGS: 39 15:04:10 -471.062395 59.4081 BFGS: 40 15:04:11 -473.405629 61.0881 BFGS: 41 15:04:12 -475.911423 69.2516 BFGS: 42 15:04:13 -478.368685 77.1838 BFGS: 43 15:04:14 -480.974612 82.1106 BFGS: 44 15:04:15 -483.710346 85.9265 BFGS: 45 15:04:17 -485.968601 86.8835 BFGS: 46 15:04:19 -488.617391 82.7861 BFGS: 47 15:04:21 -491.281381 77.1194 BFGS: 48 15:04:23 -494.006560 71.2351 BFGS: 49 15:04:24 -496.714905 64.8057 BFGS: 50 15:04:25 -499.431171 57.8624 BFGS: 51 15:04:27 -501.913405 50.3432 BFGS: 52 15:04:28 -504.660268 40.0422 BFGS: 53 15:04:30 -506.979717 32.2751 BFGS: 54 15:04:32 -509.325551 26.0113 BFGS: 55 15:04:33 -511.508418 21.7148 BFGS: 56 15:04:34 -513.783265 21.4502 BFGS: 57 15:04:35 -515.984891 21.4145 BFGS: 58 15:04:36 -518.231909 21.0134 BFGS: 59 15:04:37 -520.486245 20.5730 BFGS: 60 15:04:37 -522.738321 19.9746 BFGS: 61 15:04:38 -524.980904 19.3395 BFGS: 62 15:04:39 -527.207719 18.6260 BFGS: 63 15:04:40 -529.431784 17.8227 BFGS: 64 15:04:41 -531.648973 17.5270 BFGS: 65 15:04:42 -533.865440 18.5241 BFGS: 66 15:04:44 -536.079459 19.5017 BFGS: 67 15:04:44 -538.293852 20.4599 BFGS: 68 15:04:46 -540.507175 21.3830 BFGS: 69 15:04:47 -542.723442 22.2756 BFGS: 70 15:04:49 -544.944424 23.1304 BFGS: 71 15:04:49 -547.171655 23.9152 BFGS: 72 15:04:50 -549.406070 24.6507 BFGS: 73 15:04:51 -551.645906 25.2932 BFGS: 74 15:04:52 -553.894538 25.8706 BFGS: 75 15:04:53 -556.150850 26.3035 BFGS: 76 15:04:54 -558.426790 26.7025 BFGS: 77 15:04:56 -560.734680 26.8942 BFGS: 78 15:04:56 -563.104697 27.1543 BFGS: 79 15:04:57 -565.545498 27.1770 BFGS: 80 15:04:58 -568.064623 27.4395 BFGS: 81 15:04:59 -570.631174 27.4250 BFGS: 82 15:04:59 -573.231946 27.6905 BFGS: 83 15:05:00 -575.833201 27.6609 BFGS: 84 15:05:01 -578.426897 27.9808 BFGS: 85 15:05:02 -580.976914 27.9602 BFGS: 86 15:05:04 -583.501288 28.2167 BFGS: 87 15:05:05 -585.995807 28.6302 BFGS: 88 15:05:06 -588.483140 29.3524 BFGS: 89 15:05:09 -590.968320 29.8852 BFGS: 90 15:05:10 -593.451530 30.1711 BFGS: 91 15:05:11 -595.934233 30.2568 BFGS: 92 15:05:11 -598.418000 30.1165 BFGS: 93 15:05:12 -600.884893 28.7862 BFGS: 94 15:05:13 -603.919099 29.7812 BFGS: 95 15:05:14 -607.346010 29.6560 BFGS: 96 15:05:14 -610.427020 29.2612 BFGS: 97 15:05:16 -614.633567 29.8264 BFGS: 98 15:05:16 -618.466663 31.0428 BFGS: 99 15:05:17 -623.017236 31.2510 BFGS: 100 15:05:18 -627.362582 31.6517 BFGS: 101 15:05:19 -630.823300 31.9136 BFGS: 102 15:05:20 -633.764820 32.2730 BFGS: 103 15:05:21 -636.521878 31.7994 BFGS: 104 15:05:22 -639.273475 31.4344 BFGS: 105 15:05:22 -642.039589 30.6514 BFGS: 106 15:05:24 -644.850150 29.8239 BFGS: 107 15:05:24 -647.685925 28.8845 BFGS: 108 15:05:25 -650.498528 27.8990 BFGS: 109 15:05:25 -653.262275 27.5061 BFGS: 110 15:05:26 -655.874817 27.3038 BFGS: 111 15:05:26 -658.400899 27.1015 BFGS: 112 15:05:27 -660.790758 26.8927 BFGS: 113 15:05:28 -663.167433 26.6653 BFGS: 114 15:05:29 -665.511729 26.4288 BFGS: 115 15:05:30 -667.865333 26.1933 BFGS: 116 15:05:30 -670.299829 26.8360 BFGS: 117 15:05:31 -672.852104 28.3414 BFGS: 118 15:05:32 -675.585851 30.1061 BFGS: 119 15:05:32 -678.593556 32.0359 BFGS: 120 15:05:33 -682.349706 34.5823 BFGS: 121 15:05:35 -685.648416 39.8632 BFGS: 122 15:05:35 -690.211163 45.1528 BFGS: 123 15:05:36 -695.129640 50.8875 BFGS: 124 15:05:37 -699.654823 57.4962 BFGS: 125 15:05:38 -703.658734 64.0068 BFGS: 126 15:05:39 -707.265270 69.1653 BFGS: 127 15:05:40 -710.672809 73.3197 BFGS: 128 15:05:40 -713.978940 77.2791 BFGS: 129 15:05:41 -717.158426 80.7214 BFGS: 130 15:05:41 -720.210952 83.6505 BFGS: 131 15:05:42 -723.272042 86.6477 BFGS: 132 15:05:43 -726.476212 90.0784 BFGS: 133 15:05:44 -729.863427 93.6900 BFGS: 134 15:05:45 -733.377973 96.9554 BFGS: 135 15:05:45 -737.040370 99.8210 BFGS: 136 15:05:46 -740.996749 102.3302 BFGS: 137 15:05:47 -744.843218 100.5845 BFGS: 138 15:05:48 -748.979917 99.8364 BFGS: 139 15:05:49 -752.295911 95.4249 BFGS: 140 15:05:50 -755.446882 93.0172 BFGS: 141 15:05:51 -758.392220 90.5300 BFGS: 142 15:05:51 -761.239083 89.1426 BFGS: 143 15:05:52 -763.950883 87.5597 BFGS: 144 15:05:53 -766.527753 86.5077 BFGS: 145 15:05:53 -768.959292 85.3574 BFGS: 146 15:05:54 -771.365888 84.0830 BFGS: 147 15:05:55 -773.799788 82.6522 BFGS: 148 15:05:55 -776.253283 81.0997 BFGS: 149 15:05:56 -778.720500 79.5508 BFGS: 150 15:05:57 -781.233095 77.9827 BFGS: 151 15:05:58 -783.811025 76.5108 BFGS: 152 15:05:58 -786.467351 75.0573 BFGS: 153 15:05:59 -789.261109 73.7002 BFGS: 154 15:06:00 -792.331388 72.2127 BFGS: 155 15:06:01 -795.799861 70.4168 BFGS: 156 15:06:01 -799.278037 67.9664 BFGS: 157 15:06:02 -802.668414 65.5733 BFGS: 158 15:06:03 -806.116723 63.5003 BFGS: 159 15:06:05 -809.592569 62.2409 BFGS: 160 15:06:05 -812.921179 61.9947 BFGS: 161 15:06:06 -816.028464 61.7323 BFGS: 162 15:06:08 -819.066169 61.7874 BFGS: 163 15:06:09 -822.056254 62.8501 BFGS: 164 15:06:10 -825.077458 64.3174 BFGS: 165 15:06:10 -828.111590 65.6805 BFGS: 166 15:06:11 -831.205153 66.7771 BFGS: 167 15:06:11 -834.302127 67.6451 BFGS: 168 15:06:12 -837.399546 68.4120 BFGS: 169 15:06:14 -840.462232 69.1319 BFGS: 170 15:06:15 -843.482428 69.8557 BFGS: 171 15:06:15 -846.452653 70.5590 BFGS: 172 15:06:16 -849.374615 71.8884 BFGS: 173 15:06:17 -852.132342 75.2042 BFGS: 174 15:06:18 -854.954579 78.2551 BFGS: 175 15:06:18 -858.509521 78.6563 BFGS: 176 15:06:20 -861.890018 80.3698 BFGS: 177 15:06:20 -865.810908 78.7523 BFGS: 178 15:06:21 -869.332253 77.7429 BFGS: 179 15:06:22 -875.597256 77.8656 BFGS: 180 15:06:22 -882.234404 79.5106 BFGS: 181 15:06:23 -893.309221 78.3828 BFGS: 182 15:06:24 -902.539195 83.4722 BFGS: 183 15:06:24 -909.953380 80.9467 BFGS: 184 15:06:25 -919.310075 78.0831 BFGS: 185 15:06:25 -927.851363 76.4143 BFGS: 186 15:06:26 -937.162166 73.8991 BFGS: 187 15:06:27 -947.110374 70.9456 BFGS: 188 15:06:27 -960.598327 64.7884 BFGS: 189 15:06:28 -970.101150 68.0832 BFGS: 190 15:06:29 -978.642240 68.6088 BFGS: 191 15:06:30 -987.973432 67.6582 BFGS: 192 15:06:30 -996.741996 65.9420 BFGS: 193 15:06:31 -1003.857247 64.2161 BFGS: 194 15:06:32 -1010.155968 62.8374 BFGS: 195 15:06:33 -1016.422553 61.3723 BFGS: 196 15:06:35 -1023.117610 59.7465 BFGS: 197 15:06:37 -1030.153597 57.8165 BFGS: 198 15:06:37 -1037.383707 55.7521 BFGS: 199 15:06:38 -1043.415599 53.7544 BFGS: 200 15:06:39 -1048.938222 52.0859 BFGS: 201 15:06:41 -1053.991091 50.3519 BFGS: 202 15:06:43 -1058.963401 48.7542 BFGS: 203 15:06:44 -1063.644899 47.1964 BFGS: 204 15:06:46 -1068.131944 45.6249 BFGS: 205 15:06:47 -1072.246207 45.1432 BFGS: 206 15:06:47 -1075.903533 44.7475 BFGS: 207 15:06:48 -1079.443174 45.3233 BFGS: 208 15:06:49 -1082.883652 45.2700 BFGS: 209 15:06:50 -1086.713918 45.1145 BFGS: 210 15:06:50 -1091.795489 43.6444 BFGS: 211 15:06:51 -1094.758769 44.4871 BFGS: 212 15:06:52 -1098.617289 44.0824 BFGS: 213 15:06:52 -1102.207512 43.7287 BFGS: 214 15:06:53 -1105.708561 43.2915 BFGS: 215 15:06:54 -1109.179173 42.9089 BFGS: 216 15:06:57 -1112.506800 44.3188 BFGS: 217 15:06:58 -1115.820364 45.0186 BFGS: 218 15:06:59 -1118.994867 46.1249 BFGS: 219 15:07:00 -1122.144648 46.1913 BFGS: 220 15:07:00 -1125.117529 45.7755 BFGS: 221 15:07:01 -1128.115358 45.9232 BFGS: 222 15:07:02 -1130.951034 44.1971 BFGS: 223 15:07:02 -1133.768808 44.0926 BFGS: 224 15:07:03 -1136.533135 42.8475 BFGS: 225 15:07:03 -1139.208188 43.2219 BFGS: 226 15:07:04 -1141.909459 43.8903 BFGS: 227 15:07:05 -1144.509312 44.6365 BFGS: 228 15:07:05 -1147.157551 45.2711 BFGS: 229 15:07:06 -1149.735607 46.1587 BFGS: 230 15:07:07 -1152.340998 46.8376 BFGS: 231 15:07:07 -1154.894804 47.6749 BFGS: 232 15:07:08 -1157.474239 48.4096 BFGS: 233 15:07:09 -1159.956737 48.9732 BFGS: 234 15:07:10 -1162.563379 49.8619 BFGS: 235 15:07:10 -1165.015172 50.1164 BFGS: 236 15:07:11 -1167.550563 50.6383 BFGS: 237 15:07:12 -1170.020568 50.7639 BFGS: 238 15:07:13 -1172.509011 50.8780 BFGS: 239 15:07:14 -1174.957183 50.6878 BFGS: 240 15:07:14 -1177.401247 50.3966 BFGS: 241 15:07:15 -1179.796319 49.7538 BFGS: 242 15:07:16 -1182.174118 49.0398 BFGS: 243 15:07:16 -1184.491088 47.8642 BFGS: 244 15:07:17 -1186.760297 46.7664 BFGS: 245 15:07:18 -1188.980563 45.0216 BFGS: 246 15:07:18 -1191.094606 43.6372 BFGS: 247 15:07:19 -1193.183011 41.4603 BFGS: 248 15:07:20 -1195.134506 39.7207 BFGS: 249 15:07:20 -1197.035265 37.5880 BFGS: 250 15:07:21 -1198.818915 35.5833 BFGS: 251 15:07:22 -1200.535681 33.6234 BFGS: 252 15:07:22 -1202.145476 32.0196 BFGS: 253 15:07:23 -1203.705789 31.6908 BFGS: 254 15:07:24 -1205.159182 31.3578 BFGS: 255 15:07:25 -1206.588010 30.9009 BFGS: 256 15:07:26 -1207.929754 30.4712 BFGS: 257 15:07:26 -1209.238600 29.9540 BFGS: 258 15:07:27 -1210.496892 29.4446 BFGS: 259 15:07:28 -1211.721015 28.8982 BFGS: 260 15:07:29 -1212.915293 28.3565 BFGS: 261 15:07:30 -1214.078484 27.8164 BFGS: 262 15:07:31 -1215.226909 27.2760 BFGS: 263 15:07:31 -1216.343603 26.7330 BFGS: 264 15:07:32 -1217.460926 27.2633 BFGS: 265 15:07:33 -1218.543578 27.8448 BFGS: 266 15:07:34 -1219.632684 28.4049 BFGS: 267 15:07:35 -1220.696835 28.9328 BFGS: 268 15:07:36 -1221.761929 29.4238 BFGS: 269 15:07:36 -1222.813082 29.9045 BFGS: 270 15:07:37 -1223.862790 30.3406 BFGS: 271 15:07:37 -1224.902681 30.7766 BFGS: 272 15:07:38 -1225.941803 31.1663 BFGS: 273 15:07:39 -1226.973639 31.5583 BFGS: 274 15:07:39 -1228.003023 31.9036 BFGS: 275 15:07:40 -1229.027131 32.2488 BFGS: 276 15:07:41 -1230.047427 32.5536 BFGS: 277 15:07:42 -1231.062971 32.8506 BFGS: 278 15:07:43 -1232.073445 33.1087 BFGS: 279 15:07:44 -1233.079043 33.3556 BFGS: 280 15:07:45 -1234.077847 33.5633 BFGS: 281 15:07:46 -1235.070454 33.7565 BFGS: 282 15:07:47 -1236.056585 33.9061 BFGS: 283 15:07:48 -1237.036012 34.0415 BFGS: 284 15:07:48 -1238.007215 34.1312 BFGS: 285 15:07:50 -1238.972679 34.2124 BFGS: 286 15:07:50 -1239.928552 34.2552 BFGS: 287 15:07:51 -1240.879347 34.2806 BFGS: 288 15:07:51 -1241.820772 34.2713 BFGS: 289 15:07:52 -1242.757668 34.2417 BFGS: 290 15:07:52 -1243.684677 34.1912 BFGS: 291 15:07:53 -1244.607518 34.1137 BFGS: 292 15:07:54 -1245.520924 34.0063 BFGS: 293 15:07:55 -1246.433179 33.8850 BFGS: 294 15:07:56 -1247.334615 33.7352 BFGS: 295 15:07:56 -1248.238946 33.5730 BFGS: 296 15:07:57 -1249.131335 33.3844 BFGS: 297 15:07:58 -1250.029369 33.1817 BFGS: 298 15:08:02 -1250.917785 32.9589 BFGS: 299 15:08:03 -1251.810853 32.7163 BFGS: 300 15:08:04 -1252.699879 32.4605 BFGS: 301 15:08:05 -1253.591657 32.1810 BFGS: 302 15:08:06 -1254.483295 31.8846 BFGS: 303 15:08:08 -1255.376686 31.5729 BFGS: 304 15:08:09 -1256.271737 31.2572 BFGS: 305 15:08:10 -1257.168047 30.9154 BFGS: 306 15:08:10 -1258.066833 30.5755 BFGS: 307 15:08:11 -1258.966229 30.2074 BFGS: 308 15:08:12 -1259.868296 29.8479 BFGS: 309 15:08:13 -1260.770474 29.4600 BFGS: 310 15:08:14 -1261.675203 29.0848 BFGS: 311 15:08:15 -1262.579108 28.6855 BFGS: 312 15:08:16 -1263.484994 28.2959 BFGS: 313 15:08:17 -1264.391054 27.8931 BFGS: 314 15:08:18 -1265.298046 27.4967 BFGS: 315 15:08:19 -1266.204903 27.0929 BFGS: 316 15:08:20 -1267.112269 26.6932 BFGS: 317 15:08:21 -1268.019571 26.2909 BFGS: 318 15:08:22 -1268.925852 25.8909 BFGS: 319 15:08:23 -1269.832741 25.7815 BFGS: 320 15:08:24 -1270.739221 25.6694 BFGS: 321 15:08:24 -1271.645974 25.5640 BFGS: 322 15:08:25 -1272.553988 25.4423 BFGS: 323 15:08:25 -1273.466733 25.3408 BFGS: 324 15:08:26 -1274.381479 25.2089 BFGS: 325 15:08:26 -1275.306078 25.1325 BFGS: 326 15:08:27 -1276.234927 24.9448 BFGS: 327 15:08:27 -1277.194501 25.3956 BFGS: 328 15:08:28 -1278.158433 25.4148 BFGS: 329 15:08:28 -1279.134979 25.2365 BFGS: 330 15:08:28 -1280.144902 25.1964 BFGS: 331 15:08:28 -1281.164526 25.2451 BFGS: 332 15:08:28 -1282.210477 25.0829 BFGS: 333 15:08:29 -1283.272102 25.0012 BFGS: 334 15:08:29 -1284.365214 24.9017 BFGS: 335 15:08:30 -1285.485054 24.8076 BFGS: 336 15:08:30 -1286.641702 24.7447 BFGS: 337 15:08:31 -1287.827114 24.6133 BFGS: 338 15:08:32 -1288.961253 24.3312 BFGS: 339 15:08:33 -1290.297052 24.3047 BFGS: 340 15:08:34 -1291.769245 24.4078 BFGS: 341 15:08:34 -1293.151872 24.2683 BFGS: 342 15:08:35 -1294.522603 24.1573 BFGS: 343 15:08:35 -1295.865008 24.0449 BFGS: 344 15:08:36 -1297.177348 23.9230 BFGS: 345 15:08:37 -1298.468106 23.7926 BFGS: 346 15:08:38 -1299.746936 23.6478 BFGS: 347 15:08:39 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15:34:43 -3036.800696 9.9734 BFGS: 1682 15:34:45 -3036.898853 10.1949 BFGS: 1683 15:34:46 -3036.995378 10.3992 BFGS: 1684 15:34:47 -3037.091071 10.5889 BFGS: 1685 15:34:48 -3037.184937 10.7655 BFGS: 1686 15:34:50 -3037.276350 10.9229 BFGS: 1687 15:34:52 -3037.365278 11.0648 BFGS: 1688 15:34:52 -3037.451151 11.1923 BFGS: 1689 15:34:53 -3037.533934 11.2986 BFGS: 1690 15:34:55 -3037.614785 11.3923 BFGS: 1691 15:34:56 -3037.692656 11.4687 BFGS: 1692 15:34:56 -3037.768650 11.5221 BFGS: 1693 15:34:58 -3037.842311 11.5694 BFGS: 1694 15:34:58 -3037.915688 11.5844 BFGS: 1695 15:35:00 -3037.987258 11.6025 BFGS: 1696 15:35:01 -3038.060803 11.5757 BFGS: 1697 15:35:03 -3038.132226 11.7928 BFGS: 1698 15:35:05 -3038.210113 11.9112 BFGS: 1699 15:35:05 -3038.283057 12.1189 BFGS: 1700 15:35:07 -3038.369226 12.1594 BFGS: 1701 15:35:08 -3038.449541 12.3372 BFGS: 1702 15:35:10 -3038.543709 12.3785 BFGS: 1703 15:35:12 -3038.639365 12.4809 BFGS: 1704 15:35:12 -3038.748070 12.5043 BFGS: 1705 15:35:14 -3038.863747 12.5362 BFGS: 1706 15:35:16 -3038.993773 12.5079 BFGS: 1707 15:35:17 -3039.133654 12.4754 BFGS: 1708 15:35:17 -3039.290885 12.3866 BFGS: 1709 15:35:17 -3039.461551 12.2913 BFGS: 1710 15:35:20 -3039.653051 12.1088 BFGS: 1711 15:35:21 -3039.859257 11.9176 BFGS: 1712 15:35:22 -3040.096070 11.6118 BFGS: 1713 15:35:24 -3040.346427 11.2808 BFGS: 1714 15:35:26 -3040.643088 10.7864 BFGS: 1715 15:35:27 -3040.950055 10.2510 BFGS: 1716 15:35:28 -3041.351250 9.3194 BFGS: 1717 15:35:30 -3041.709639 8.4147 BFGS: 1718 15:35:32 -3042.085149 8.0612 BFGS: 1719 15:35:33 -3042.332231 8.7752 BFGS: 1720 15:35:35 -3042.544834 8.8543 BFGS: 1721 15:35:36 -3042.726736 8.9355 BFGS: 1722 15:35:38 -3042.852964 8.7658 BFGS: 1723 15:35:40 -3042.959604 8.5645 BFGS: 1724 15:35:40 -3043.055195 8.2940 BFGS: 1725 15:35:41 -3043.129188 8.0458 BFGS: 1726 15:35:42 -3043.188843 7.7100 BFGS: 1727 15:35:43 -3043.218703 7.5637 BFGS: 1728 15:35:44 -3043.241755 7.4242 BFGS: 1729 15:35:46 -3043.289950 7.4143 BFGS: 1730 15:35:47 -3043.327722 7.4758 BFGS: 1731 15:35:48 -3043.363815 7.6077 BFGS: 1732 15:35:49 -3043.405533 7.7375 BFGS: 1733 15:35:50 -3043.454762 7.8458 BFGS: 1734 15:35:52 -3043.528461 7.8108 BFGS: 1735 15:35:53 -3043.632932 7.6349 BFGS: 1736 15:35:54 -3043.818190 6.6482 BFGS: 1737 15:35:55 -3043.977007 6.2695 BFGS: 1738 15:35:56 -3044.140680 6.4899 BFGS: 1739 15:35:57 -3044.270770 6.1051 BFGS: 1740 15:35:58 -3044.387603 5.2553 BFGS: 1741 15:35:59 -3044.471368 4.6216 BFGS: 1742 15:36:01 -3044.538269 4.3790 BFGS: 1743 15:36:02 -3044.596425 4.3790 BFGS: 1744 15:36:03 -3044.636272 4.5158 BFGS: 1745 15:36:05 -3044.675883 4.7204 BFGS: 1746 15:36:05 -3044.705133 5.0059 BFGS: 1747 15:36:07 -3044.728823 5.1135 BFGS: 1748 15:36:07 -3044.752761 5.1784 BFGS: 1749 15:36:08 -3044.771475 4.9931 BFGS: 1750 15:36:10 -3044.785672 4.8341 BFGS: 1751 15:36:11 -3044.807899 4.6023 BFGS: 1752 15:36:12 -3044.851179 4.4287 BFGS: 1753 15:36:13 -3044.929809 4.3097 BFGS: 1754 15:36:15 -3045.051272 4.4997 BFGS: 1755 15:36:16 -3045.189497 4.7493 BFGS: 1756 15:36:17 -3045.307810 5.1110 BFGS: 1757 15:36:19 -3045.405833 5.1064 BFGS: 1758 15:36:22 -3045.489758 4.5915 BFGS: 1759 15:36:23 -3045.559183 3.4708 BFGS: 1760 15:36:25 -3045.605296 2.7544 BFGS: 1761 15:36:27 -3045.629397 2.9249 BFGS: 1762 15:36:27 -3045.643270 3.0213 BFGS: 1763 15:36:28 -3045.652948 3.1276 BFGS: 1764 15:36:29 -3045.659912 3.1342 BFGS: 1765 15:36:29 -3045.664877 3.1280 BFGS: 1766 15:36:31 -3045.668402 3.0795 BFGS: 1767 15:36:31 -3045.671675 3.0406 BFGS: 1768 15:36:33 -3045.674608 3.0015 BFGS: 1769 15:36:33 -3045.677285 2.9821 BFGS: 1770 15:36:35 -3045.679223 2.9643 BFGS: 1771 15:36:35 -3045.680635 2.9535 BFGS: 1772 15:36:36 -3045.681926 2.9337 BFGS: 1773 15:36:37 -3045.683671 2.9103 BFGS: 1774 15:36:39 -3045.686465 2.8704 BFGS: 1775 15:36:40 -3045.690985 2.8230 BFGS: 1776 15:36:41 -3045.698378 2.8657 BFGS: 1777 15:36:42 -3045.711125 3.1690 BFGS: 1778 15:36:44 -3045.734937 3.4566 BFGS: 1779 15:36:46 -3045.770073 3.5763 BFGS: 1780 15:36:48 -3045.810013 3.4867 BFGS: 1781 15:36:50 -3045.851648 3.2893 BFGS: 1782 15:36:52 -3045.894056 3.0056 BFGS: 1783 15:36:53 -3045.934785 2.6781 BFGS: 1784 15:36:55 -3045.972967 2.3052 BFGS: 1785 15:36:57 -3046.006849 1.9216 BFGS: 1786 15:36:58 -3046.036136 1.4783 BFGS: 1787 15:37:00 -3046.059012 1.2757 BFGS: 1788 15:37:02 -3046.075560 1.1455 BFGS: 1789 15:37:04 -3046.084110 1.0239 BFGS: 1790 15:37:05 -3046.085639 0.9895 BFGS: 1791 15:37:05 -3046.086387 0.9891 BFGS: 1792 15:37:06 -3046.086991 1.0089 BFGS: 1793 15:37:07 -3046.087192 1.0198 BFGS: 1794 15:37:08 -3046.087362 1.0259 BFGS: 1795 15:37:09 -3046.087673 1.0255 BFGS: 1796 15:37:10 -3046.088311 1.0104 BFGS: 1797 15:37:10 -3046.089542 0.9756 BFGS: 1798 15:37:11 -3046.092242 1.1333 BFGS: 1799 15:37:12 -3046.097647 1.5185 BFGS: 1800 15:37:13 -3046.108936 1.8349 BFGS: 1801 15:37:14 -3046.127658 1.9455 BFGS: 1802 15:37:14 -3046.150249 1.3327 BFGS: 1803 15:37:14 -3046.165093 0.5894 BFGS: 1804 15:37:15 -3046.170014 0.3184 BFGS: 1805 15:37:15 -3046.171046 0.2339 BFGS: 1806 15:37:16 -3046.171335 0.2390 BFGS: 1807 15:37:17 -3046.171471 0.2393 BFGS: 1808 15:37:17 -3046.171544 0.2387 BFGS: 1809 15:37:19 -3046.171587 0.2381 BFGS: 1810 15:37:19 -3046.171616 0.2378 BFGS: 1811 15:37:20 -3046.171632 0.2377 BFGS: 1812 15:37:21 -3046.171644 0.2376 BFGS: 1813 15:37:23 -3046.171650 0.2373 BFGS: 1814 15:37:24 -3046.171653 0.2371 BFGS: 1815 15:37:25 -3046.171654 0.2368 BFGS: 1816 15:37:26 -3046.171654 0.2363 BFGS: 1817 15:37:27 -3046.171654 0.2362 BFGS: 1818 15:37:28 -3046.171654 0.2362 BFGS: 1819 15:37:29 -3046.171655 0.2362 BFGS: 1820 15:37:31 -3046.171655 0.2362 BFGS: 1821 15:37:32 -3046.171655 0.2363 BFGS: 1822 15:37:32 -3046.171657 0.2364 BFGS: 1823 15:37:35 -3046.171662 0.2365 BFGS: 1824 15:37:36 -3046.171673 0.2369 BFGS: 1825 15:37:37 -3046.171702 0.2375 BFGS: 1826 15:37:39 -3046.171778 0.2683 BFGS: 1827 15:37:39 -3046.171968 0.3390 BFGS: 1828 15:37:41 -3046.172446 0.4529 BFGS: 1829 15:37:42 -3046.173601 0.6216 BFGS: 1830 15:37:43 -3046.176163 0.8279 BFGS: 1831 15:37:44 -3046.180819 0.9589 BFGS: 1832 15:37:45 -3046.186493 0.7989 BFGS: 1833 15:37:47 -3046.190016 0.3672 BFGS: 1834 15:37:48 -3046.190940 0.2347 BFGS: 1835 15:37:48 -3046.191080 0.2491 BFGS: 1836 15:37:50 -3046.191121 0.2543 BFGS: 1837 15:37:51 -3046.191145 0.2585 BFGS: 1838 15:37:53 -3046.191157 0.2610 BFGS: 1839 15:37:54 -3046.191163 0.2631 BFGS: 1840 15:37:56 -3046.191165 0.2641 BFGS: 1841 15:37:57 -3046.191166 0.2653 BFGS: 1842 15:37:58 -3046.191166 0.2653 BFGS: 1843 15:38:00 -3046.191167 0.2654 BFGS: 1844 15:38:00 -3046.191167 0.2653 BFGS: 1845 15:38:01 -3046.191169 0.2652 BFGS: 1846 15:38:02 -3046.191174 0.2648 BFGS: 1847 15:38:02 -3046.191188 0.2640 BFGS: 1848 15:38:02 -3046.191222 0.2625 BFGS: 1849 15:38:03 -3046.191311 0.2597 BFGS: 1850 15:38:03 -3046.191539 0.2539 BFGS: 1851 15:38:04 -3046.192124 0.3056 BFGS: 1852 15:38:04 -3046.193559 0.4695 BFGS: 1853 15:38:05 -3046.196836 0.7485 BFGS: 1854 15:38:07 -3046.203458 0.9971 BFGS: 1855 15:38:08 -3046.215000 1.0123 BFGS: 1856 15:38:09 -3046.226187 0.6843 BFGS: 1857 15:38:10 -3046.229957 0.3196 BFGS: 1858 15:38:11 -3046.230881 0.2856 BFGS: 1859 15:38:13 -3046.230989 0.2778 BFGS: 1860 15:38:14 -3046.231020 0.2744 BFGS: 1861 15:38:14 -3046.231036 0.2739 BFGS: 1862 15:38:15 -3046.231045 0.2752 BFGS: 1863 15:38:18 -3046.231050 0.2771 BFGS: 1864 15:38:20 -3046.231052 0.2790 BFGS: 1865 15:38:21 -3046.231053 0.2804 BFGS: 1866 15:38:24 -3046.231054 0.2815 BFGS: 1867 15:38:25 -3046.231054 0.2819 BFGS: 1868 15:38:26 -3046.231055 0.2823 BFGS: 1869 15:38:28 -3046.231055 0.2823 BFGS: 1870 15:38:30 -3046.231055 0.2822 BFGS: 1871 15:38:32 -3046.231055 0.2822 BFGS: 1872 15:38:34 -3046.231055 0.2821 BFGS: 1873 15:38:35 -3046.231055 0.2821 BFGS: 1874 15:38:36 -3046.231055 0.2821 BFGS: 1875 15:38:36 -3046.231055 0.2821 BFGS: 1876 15:38:38 -3046.231055 0.2821 BFGS: 1877 15:38:40 -3046.231055 0.2820 BFGS: 1878 15:38:41 -3046.231055 0.2819 BFGS: 1879 15:38:42 -3046.231056 0.2818 BFGS: 1880 15:38:43 -3046.231058 0.2815 BFGS: 1881 15:38:45 -3046.231063 0.2811 BFGS: 1882 15:38:45 -3046.231076 0.2806 BFGS: 1883 15:38:46 -3046.231110 0.2796 BFGS: 1884 15:38:48 -3046.231201 0.2782 BFGS: 1885 15:38:49 -3046.231436 0.2761 BFGS: 1886 15:38:49 -3046.232049 0.2734 BFGS: 1887 15:38:51 -3046.233631 0.3492 BFGS: 1888 15:38:52 -3046.237408 0.4980 BFGS: 1889 15:38:52 -3046.245745 0.6720 BFGS: 1890 15:38:54 -3046.254878 0.7446 BFGS: 1891 15:38:56 -3046.267204 0.7238 BFGS: 1892 15:38:56 -3046.279374 0.5743 BFGS: 1893 15:38:58 -3046.288443 0.1660 BFGS: 1894 15:39:00 -3046.289201 0.2504 BFGS: 1895 15:39:01 -3046.291483 0.0428 BFGS: 1896 15:39:03 -3046.291544 0.0179 BFGS: 1897 15:39:04 -3046.291553 0.0046 BFGS: 1898 15:39:05 -3046.291553 0.0017 BFGS: 1899 15:39:06 -3046.291553 0.0004 BFGS: 1900 15:39:07 -3046.291553 0.0001 BFGS: 1901 15:39:08 -3046.291553 0.0000 BFGS: 1902 15:39:10 -3046.291553 0.0000 BFGS: 1903 15:39:12 -3046.291553 0.0000 BFGS: 1904 15:39:14 -3046.291553 0.0000 BFGS: 1905 15:39:15 -3046.291553 0.0000 BFGS: 1906 15:39:16 -3046.291553 0.0000 BFGS: 1907 15:39:18 -3046.291553 0.0000 Minimization converged after 1907 steps. Maximum force component: 2.1656988741356408e-08 eV/Angstrom Maximum stress component: 2.6838377456644447e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[6.89861436e-02 7.93569311e-01 2.07207023e-01] [9.31013856e-01 2.06430689e-01 2.07207023e-01] [2.06430689e-01 6.89861436e-02 7.07207023e-01] [7.93569311e-01 9.31013856e-01 7.07207023e-01] [2.16540419e-01 7.02913592e-01 3.00555629e-01] [7.83459581e-01 2.97086408e-01 3.00555629e-01] [2.97086408e-01 2.16540419e-01 8.00555629e-01] [7.02913592e-01 7.83459581e-01 8.00555629e-01] [5.62972386e-02 8.64783431e-02 4.19745217e-01] [9.43702761e-01 9.13521657e-01 4.19745217e-01] [9.13521657e-01 5.62972386e-02 9.19745217e-01] [8.64783431e-02 9.43702761e-01 9.19745217e-01] [2.62020840e-01 3.69637102e-01 5.60761274e-01] [7.37979160e-01 6.30362898e-01 5.60761274e-01] [6.30362898e-01 2.62020840e-01 6.07612736e-02] [3.69637102e-01 7.37979160e-01 6.07612736e-02] [3.05912922e-01 5.41888144e-01 4.54888252e-01] [6.94087078e-01 4.58111856e-01 4.54888252e-01] [4.58111856e-01 3.05912922e-01 9.54888252e-01] [5.41888144e-01 6.94087078e-01 9.54888252e-01] [5.14384189e-01 1.68766842e-01 8.21347206e-03] [4.85615811e-01 8.31233158e-01 8.21347206e-03] [8.31233158e-01 5.14384189e-01 5.08213472e-01] [1.68766842e-01 4.85615811e-01 5.08213472e-01] [5.09469299e-01 1.04348854e-01 8.27427734e-02] [4.90530701e-01 8.95651146e-01 8.27427734e-02] [8.95651146e-01 5.09469299e-01 5.82742773e-01] [1.04348854e-01 4.90530701e-01 5.82742773e-01] [4.26224635e-01 9.33224448e-01 4.99503310e-01] [5.73775365e-01 6.67755518e-02 4.99503310e-01] [6.67755518e-02 4.26224635e-01 9.99503310e-01] [9.33224448e-01 5.73775365e-01 9.99503310e-01] [0.00000000e+00 0.00000000e+00 3.04524026e-01] [0.00000000e+00 0.00000000e+00 8.04524026e-01] [5.00000000e-01 5.00000000e-01 3.45023757e-01] [5.00000000e-01 5.00000000e-01 8.45023757e-01] [3.28638623e-16 5.00000000e-01 3.98651756e-01] [5.00000000e-01 1.00000000e+00 8.98651756e-01] [3.28638623e-16 5.00000000e-01 7.98881536e-01] [5.00000000e-01 1.00000000e+00 2.98881536e-01] [3.16382931e-01 3.90481578e-01 6.88701865e-01] [6.83617069e-01 6.09518422e-01 6.88701865e-01] [6.09518422e-01 3.16382931e-01 1.88701865e-01] [3.90481578e-01 6.83617069e-01 1.88701865e-01] [2.30720417e-01 7.55693092e-02 1.65206126e-01] [7.69279583e-01 9.24430691e-01 1.65206126e-01] [9.24430691e-01 2.30720417e-01 6.65206126e-01] [7.55693092e-02 7.69279583e-01 6.65206126e-01] [1.62308809e-01 3.84388743e-01 2.61581381e-01] [8.37691191e-01 6.15611257e-01 2.61581381e-01] [6.15611257e-01 1.62308809e-01 7.61581381e-01] [3.84388743e-01 8.37691191e-01 7.61581381e-01] [3.38241248e-01 2.26891959e-01 4.48700192e-01] [6.61758752e-01 7.73108041e-01 4.48700192e-01] [7.73108041e-01 3.38241248e-01 9.48700192e-01] [2.26891959e-01 6.61758752e-01 9.48700192e-01] [3.88991185e-01 6.64006995e-01 5.58815469e-01] [6.11008815e-01 3.35993005e-01 5.58815469e-01] [3.35993005e-01 3.88991185e-01 5.88154691e-02] [6.64006995e-01 6.11008815e-01 5.88154691e-02] [2.28603974e-01 1.14454712e-02 1.85654886e-02] [7.71396026e-01 9.88554529e-01 1.85654886e-02] [9.88554529e-01 2.28603974e-01 5.18565489e-01] [1.14454712e-02 7.71396026e-01 5.18565489e-01] [1.68096319e-01 2.66763894e-01 9.10438569e-01] [8.31903681e-01 7.33236106e-01 9.10438569e-01] [7.33236106e-01 1.68096319e-01 4.10438569e-01] [2.66763894e-01 8.31903681e-01 4.10438569e-01] [6.28087648e-02 6.95973703e-01 9.10916439e-02] [9.37191235e-01 3.04026297e-01 9.10916439e-02] [3.04026297e-01 6.28087648e-02 5.91091644e-01] [6.95973703e-01 9.37191235e-01 5.91091644e-01]] cellpar = Cell([[2.7025990188562856, -1.3047973439423486, 4.392101642832094e-19], [1.3047973439424503, 2.702599018856471, 2.8941877067196917e-18], [2.687074140913987e-21, 2.8319434942984873e-18, 8.29373025331551]]) forces = [[ 2.39393728e-09 -2.18245046e-09 -3.43471931e-09] [-2.39393728e-09 2.18245046e-09 -3.43471931e-09] [ 2.18245046e-09 2.39393728e-09 -3.43471931e-09] [-2.18245046e-09 -2.39393728e-09 -3.43471931e-09] [-4.69855239e-10 3.18759437e-11 4.15512025e-10] [ 4.69855239e-10 -3.18759437e-11 4.15512025e-10] [-3.18759437e-11 -4.69855239e-10 4.15512025e-10] [ 3.18759437e-11 4.69855239e-10 4.15512025e-10] [-1.80654946e-10 1.60808351e-09 3.71424948e-09] [ 1.80654946e-10 -1.60808351e-09 3.71424948e-09] [-1.60808351e-09 -1.80654946e-10 3.71424948e-09] [ 1.60808351e-09 1.80654946e-10 3.71424948e-09] [ 2.30521446e-09 1.47041698e-09 -2.66973153e-09] [-2.30521446e-09 -1.47041698e-09 -2.66973153e-09] [-1.47041698e-09 2.30521446e-09 -2.66973153e-09] [ 1.47041698e-09 -2.30521446e-09 -2.66973153e-09] [-5.33916138e-09 2.53224967e-09 -1.29047656e-09] [ 5.33916138e-09 -2.53224967e-09 -1.29047656e-09] [-2.53224967e-09 -5.33916138e-09 -1.29047656e-09] [ 2.53224967e-09 5.33916138e-09 -1.29047656e-09] [ 4.54767290e-09 2.12497579e-09 -2.36895489e-09] [-4.54767290e-09 -2.12497579e-09 -2.36895489e-09] [-2.12497579e-09 4.54767290e-09 -2.36895489e-09] [ 2.12497579e-09 -4.54767290e-09 -2.36895489e-09] [ 1.57542499e-09 -2.50574951e-09 3.86753780e-10] [-1.57542499e-09 2.50574951e-09 3.86753780e-10] [ 2.50574951e-09 1.57542499e-09 3.86753780e-10] [-2.50574951e-09 -1.57542499e-09 3.86753780e-10] [-1.20228444e-08 -5.80478167e-10 4.97209311e-09] [ 1.20228444e-08 5.80478167e-10 4.97209311e-09] [ 5.80478167e-10 -1.20228444e-08 4.97209311e-09] [-5.80478167e-10 1.20228444e-08 4.97209311e-09] [-5.35829286e-28 1.81638855e-28 1.74451061e-09] [ 5.65201569e-31 5.95673518e-28 1.74451061e-09] [-1.22817353e-30 -1.29438857e-27 -3.79079231e-09] [ 9.37525933e-29 -1.42436998e-27 -3.79079231e-09] [ 2.75595562e-28 2.71676579e-27 8.34226700e-09] [ 2.70279949e-30 2.84851666e-27 8.34226700e-09] [ 3.34524806e-29 -7.11118671e-28 -2.03437610e-09] [-6.59114687e-31 -6.94649814e-28 -2.03437610e-09] [-1.11145721e-08 -1.10872520e-08 7.66588929e-09] [ 1.11145721e-08 1.10872520e-08 7.66588929e-09] [ 1.10872520e-08 -1.11145721e-08 7.66588929e-09] [-1.10872520e-08 1.11145721e-08 7.66588929e-09] [-2.66911454e-09 -5.00754375e-09 -1.79323409e-09] [ 2.66911454e-09 5.00754375e-09 -1.79323409e-09] [ 5.00754375e-09 -2.66911454e-09 -1.79323409e-09] [-5.00754375e-09 2.66911454e-09 -1.79323409e-09] [ 2.16569887e-08 -4.82996676e-09 -4.84531392e-09] [-2.16569887e-08 4.82996676e-09 -4.84531392e-09] [ 4.82996676e-09 2.16569887e-08 -4.84531392e-09] [-4.82996676e-09 -2.16569887e-08 -4.84531392e-09] [-1.77140181e-09 -1.39390719e-09 5.33300436e-11] [ 1.77140181e-09 1.39390719e-09 5.33300436e-11] [ 1.39390719e-09 -1.77140181e-09 5.33300436e-11] [-1.39390719e-09 1.77140181e-09 5.33300436e-11] [ 2.23561636e-10 9.67387358e-09 -7.91150559e-09] [-2.23561636e-10 -9.67387358e-09 -7.91150559e-09] [-9.67387358e-09 2.23561636e-10 -7.91150559e-09] [ 9.67387358e-09 -2.23561636e-10 -7.91150559e-09] [-7.16543197e-10 -1.76974781e-09 2.36341039e-09] [ 7.16543197e-10 1.76974781e-09 2.36341039e-09] [ 1.76974781e-09 -7.16543197e-10 2.36341039e-09] [-1.76974781e-09 7.16543197e-10 2.36341039e-09] [-4.55689026e-09 1.07299446e-08 9.01220374e-10] [ 4.55689026e-09 -1.07299446e-08 9.01220374e-10] [-1.07299446e-08 -4.55689026e-09 9.01220374e-10] [ 1.07299446e-08 4.55689026e-09 9.01220374e-10] [-2.53469988e-09 -7.71469218e-10 1.71075484e-09] [ 2.53469988e-09 7.71469218e-10 1.71075484e-09] [ 7.71469218e-10 -2.53469988e-09 1.71075484e-09] [-7.71469218e-10 2.53469988e-09 1.71075484e-09]] stress = [-1.20787057e-10 -1.20787057e-10 2.68383775e-10 4.26870621e-29 7.09883508e-31 6.92958131e-24] energy per atom = -42.30960490222865 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0