element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC96_12_4i6j_2i3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['19.3472', '0.97092086', '0.28175136', '83.0987', '0.51795616', '0.2830057', '0.82319391', '0.7979883', '0.016632632', '0.28310881', '0.67376256', '0.8672251', '0.55868987', '0.53573905', '0.94121748', '0.46175961', '0.39209395', '0.57148861', '0.44314462', '0.31846241', '0.35556756', '0.8281281', '0.2504042', '0.72640409', '0.20314943', '0.10621322', '0.57167318', '0.56324248', '0.17887551', '0.64470287', '0.88981277', '0.24811723', '0.42187112', '0.51649826', '0.32154029', '0.57584284', '0.64236652', '0.24896125', '0.69173278', '0.92189502', '0.1751813', '0.42461072', '0.70969088'] 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', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.48204384 0. 0.7169943 ] [0.17680609 0. 0.2020117 ] [0.98336737 0. 0.71689119] [0.32623744 0. 0.1327749 ] [0.10790605 0.07148861 0.55685538] [0.18153759 0.85556756 0.1718719 ] [0.2495958 0.22640409 0.79685057] [0.39378678 0.07167318 0.43675752] [0.32112449 0.14470287 0.11018723] [0.25188277 0.92187112 0.48350174] [0.44131013 0. 0.46426095] [0.05878252 0. 0.53824039] [0.17845971 0.07584284 0.35763348] [0.25103875 0.19173278 0.07810498] [0.3248187 0.92461072 0.29030912]] spacegroup = 12 cell = [[19.3472, 0, 0], [0, 18.7846, 0], [0.65500070775561, 0, 5.4116046864899]] ========================================= Step Time Energy fmax BFGS: 0 19:42:17 -535.690945 24.7111 BFGS: 1 19:42:17 -595.038098 18.0675 BFGS: 2 19:42:18 -617.431987 15.8844 BFGS: 3 19:42:19 -638.566282 12.3722 BFGS: 4 19:42:20 -655.009961 8.0857 BFGS: 5 19:42:22 -663.744490 9.4807 BFGS: 6 19:42:24 -669.883959 3.8794 BFGS: 7 19:42:28 -673.829665 3.8862 BFGS: 8 19:42:30 -677.338448 4.5953 BFGS: 9 19:42:32 -680.543385 5.0838 BFGS: 10 19:42:37 -683.559549 5.4669 BFGS: 11 19:42:39 -686.305825 5.6771 BFGS: 12 19:42:42 -688.778514 5.8154 BFGS: 13 19:42:45 -691.049368 5.7879 BFGS: 14 19:42:50 -693.292403 5.7064 BFGS: 15 19:42:52 -695.558080 5.7044 BFGS: 16 19:42:55 -697.855608 6.0171 BFGS: 17 19:42:57 -700.138398 6.2694 BFGS: 18 19:43:01 -702.413006 6.4954 BFGS: 19 19:43:02 -704.656270 6.6986 BFGS: 20 19:43:05 -706.852095 6.8750 BFGS: 21 19:43:06 -709.016093 7.0591 BFGS: 22 19:43:08 -711.119723 7.2194 BFGS: 23 19:43:11 -713.200652 7.3908 BFGS: 24 19:43:16 -715.239983 7.5598 BFGS: 25 19:43:18 -717.272788 7.7501 BFGS: 26 19:43:19 -719.312954 7.9959 BFGS: 27 19:43:20 -721.376676 8.3178 BFGS: 28 19:43:23 -723.502333 8.8009 BFGS: 29 19:43:26 -725.666528 9.4884 BFGS: 30 19:43:27 -728.294469 10.5805 BFGS: 31 19:43:30 -731.188706 12.0867 BFGS: 32 19:43:35 -734.095519 13.4001 BFGS: 33 19:43:37 -736.849853 12.0623 BFGS: 34 19:43:38 -739.212646 8.5436 BFGS: 35 19:43:40 -741.208888 7.5795 BFGS: 36 19:43:41 -743.045455 6.8507 BFGS: 37 19:43:46 -744.748189 6.7807 BFGS: 38 19:43:48 -746.389694 6.0595 BFGS: 39 19:43:52 -748.024946 6.1482 BFGS: 40 19:43:55 -749.699163 5.9220 BFGS: 41 19:43:57 -751.420206 5.8620 BFGS: 42 19:43:58 -753.113059 5.9890 BFGS: 43 19:44:04 -754.675038 6.4221 BFGS: 44 19:44:06 -757.028280 8.5909 BFGS: 45 19:44:07 -759.354896 11.7329 BFGS: 46 19:44:09 -763.775202 12.9696 BFGS: 47 19:44:10 -769.023621 12.8357 BFGS: 48 19:44:10 -775.345923 12.9900 BFGS: 49 19:44:11 -781.987295 12.1940 BFGS: 50 19:44:11 -786.807366 11.0915 BFGS: 51 19:44:12 -790.623055 9.2240 BFGS: 52 19:44:13 -794.435869 7.9419 BFGS: 53 19:44:16 -798.391706 6.8950 BFGS: 54 19:44:21 -802.329990 8.3932 BFGS: 55 19:44:23 -806.302030 10.0576 BFGS: 56 19:44:25 -810.437672 11.8800 BFGS: 57 19:44:26 -814.901988 13.2668 BFGS: 58 19:44:27 -819.233595 15.7416 BFGS: 59 19:44:28 -822.106852 23.5506 BFGS: 60 19:44:29 -827.916769 23.2001 BFGS: 61 19:44:29 -833.399724 23.7011 BFGS: 62 19:44:31 -838.844145 22.6792 BFGS: 63 19:44:31 -844.314727 21.6110 BFGS: 64 19:44:32 -849.753060 20.3259 BFGS: 65 19:44:33 -854.980222 17.7921 BFGS: 66 19:44:35 -859.722456 15.5746 BFGS: 67 19:44:37 -864.039775 16.9453 BFGS: 68 19:44:38 -868.382854 16.6554 BFGS: 69 19:44:39 -872.669568 17.8833 BFGS: 70 19:44:40 -876.899864 19.0583 BFGS: 71 19:44:41 -880.995356 20.4350 BFGS: 72 19:44:43 -884.826060 21.5490 BFGS: 73 19:44:45 -888.069197 21.6765 BFGS: 74 19:44:46 -890.632565 20.2309 BFGS: 75 19:44:47 -893.020900 18.6139 BFGS: 76 19:44:49 -895.416705 18.4475 BFGS: 77 19:44:51 -897.888635 18.2312 BFGS: 78 19:44:55 -900.378409 17.9788 BFGS: 79 19:44:57 -903.568295 17.6043 BFGS: 80 19:44:59 -906.717785 17.1839 BFGS: 81 19:45:00 -910.743128 16.6531 BFGS: 82 19:45:01 -915.537377 16.1204 BFGS: 83 19:45:03 -920.885270 15.6181 BFGS: 84 19:45:04 -926.704555 15.1618 BFGS: 85 19:45:05 -932.644865 15.2395 BFGS: 86 19:45:07 -938.077316 15.6668 BFGS: 87 19:45:10 -942.903300 18.3299 BFGS: 88 19:45:11 -947.132675 21.1529 BFGS: 89 19:45:13 -950.582616 23.9108 BFGS: 90 19:45:14 -953.523028 22.4319 BFGS: 91 19:45:14 -956.379150 21.7349 BFGS: 92 19:45:15 -959.033793 19.9995 BFGS: 93 19:45:15 -961.640058 18.6327 BFGS: 94 19:45:16 -964.226046 17.1669 BFGS: 95 19:45:16 -966.836077 15.7947 BFGS: 96 19:45:19 -969.463577 14.3457 BFGS: 97 19:45:20 -972.091387 13.8126 BFGS: 98 19:45:21 -974.711159 13.3557 BFGS: 99 19:45:22 -977.322830 12.8738 BFGS: 100 19:45:24 -979.922885 12.3797 BFGS: 101 19:45:26 -982.509840 12.0259 BFGS: 102 19:45:27 -985.077832 12.5514 BFGS: 103 19:45:29 -987.617076 13.0749 BFGS: 104 19:45:30 -990.104635 13.5490 BFGS: 105 19:45:33 -992.507527 13.9235 BFGS: 106 19:45:35 -994.787178 14.1496 BFGS: 107 19:45:36 -996.919610 14.2122 BFGS: 108 19:45:37 -998.923641 14.1828 BFGS: 109 19:45:38 -1000.822103 14.0666 BFGS: 110 19:45:39 -1002.683206 14.3230 BFGS: 111 19:45:39 -1004.508297 15.3307 BFGS: 112 19:45:41 -1006.343347 16.2037 BFGS: 113 19:45:42 -1008.183169 17.6737 BFGS: 114 19:45:43 -1010.032802 19.1921 BFGS: 115 19:45:43 -1011.881846 20.7645 BFGS: 116 19:45:45 -1013.732514 22.4101 BFGS: 117 19:45:47 -1015.579138 24.0567 BFGS: 118 19:45:48 -1017.422737 25.8504 BFGS: 119 19:45:48 -1019.252107 27.4809 BFGS: 120 19:45:49 -1021.074810 29.4268 BFGS: 121 19:45:50 -1022.873403 31.1243 BFGS: 122 19:45:52 -1024.655248 33.0514 BFGS: 123 19:45:54 -1026.405272 34.8455 BFGS: 124 19:45:56 -1028.122520 36.7225 BFGS: 125 19:45:56 -1029.794649 38.5456 BFGS: 126 19:45:58 -1031.415389 40.3000 BFGS: 127 19:46:00 -1032.973133 42.0277 BFGS: 128 19:46:01 -1034.469072 43.5909 BFGS: 129 19:46:03 -1035.894546 45.0109 BFGS: 130 19:46:05 -1037.279745 46.3482 BFGS: 131 19:46:06 -1038.611673 47.4078 BFGS: 132 19:46:08 -1039.933732 48.4380 BFGS: 133 19:46:13 -1041.240035 49.2528 BFGS: 134 19:46:16 -1042.556174 50.0099 BFGS: 135 19:46:18 -1043.878766 50.6882 BFGS: 136 19:46:19 -1045.213890 51.2999 BFGS: 137 19:46:20 -1046.555815 51.9137 BFGS: 138 19:46:22 -1047.898133 52.5068 BFGS: 139 19:46:22 -1049.239658 53.0893 BFGS: 140 19:46:24 -1050.580458 53.6561 BFGS: 141 19:46:26 -1051.919519 54.1977 BFGS: 142 19:46:27 -1053.255245 54.7255 BFGS: 143 19:46:28 -1054.587624 55.2162 BFGS: 144 19:46:29 -1055.913722 55.7008 BFGS: 145 19:46:31 -1057.236640 56.1333 BFGS: 146 19:46:34 -1058.550441 56.5717 BFGS: 147 19:46:35 -1059.863240 56.9518 BFGS: 148 19:46:36 -1061.167333 57.3279 BFGS: 149 19:46:40 -1062.471021 57.6779 BFGS: 150 19:46:42 -1063.770600 57.9847 BFGS: 151 19:46:43 -1065.069062 58.3110 BFGS: 152 19:46:45 -1066.364933 58.5504 BFGS: 153 19:46:45 -1067.659038 58.8746 BFGS: 154 19:46:48 -1068.949252 59.0199 BFGS: 155 19:46:48 -1070.235677 59.3480 BFGS: 156 19:46:49 -1071.515230 59.4287 BFGS: 157 19:46:50 -1072.787054 59.6968 BFGS: 158 19:46:55 -1074.048235 59.7599 BFGS: 159 19:46:57 -1075.296590 59.9408 BFGS: 160 19:46:58 -1076.530982 59.9818 BFGS: 161 19:46:59 -1077.751329 60.0824 BFGS: 162 19:47:00 -1078.954563 60.0993 BFGS: 163 19:47:01 -1080.141895 60.1292 BFGS: 164 19:47:03 -1081.314635 60.1102 BFGS: 165 19:47:04 -1082.476072 60.0890 BFGS: 166 19:47:07 -1083.627409 60.0402 BFGS: 167 19:47:09 -1084.772985 59.9778 BFGS: 168 19:47:10 -1085.909428 59.9056 BFGS: 169 19:47:13 -1087.041620 59.8210 BFGS: 170 19:47:16 -1088.172661 59.7309 BFGS: 171 19:47:17 -1089.304453 59.6394 BFGS: 172 19:47:18 -1090.439025 59.5437 BFGS: 173 19:47:19 -1091.574928 59.4482 BFGS: 174 19:47:19 -1092.710218 59.3456 BFGS: 175 19:47:20 -1093.846036 59.2327 BFGS: 176 19:47:21 -1094.981191 59.1526 BFGS: 177 19:47:23 -1096.113024 59.1590 BFGS: 178 19:47:24 -1097.249930 59.0270 BFGS: 179 19:47:26 -1098.384466 58.9254 BFGS: 180 19:47:28 -1099.519660 58.8304 BFGS: 181 19:47:30 -1100.654291 58.7373 BFGS: 182 19:47:31 -1101.794803 58.6423 BFGS: 183 19:47:33 -1102.941739 58.5599 BFGS: 184 19:47:34 -1104.108660 58.5521 BFGS: 185 19:47:35 -1105.295683 59.0374 BFGS: 186 19:47:36 -1106.529637 59.4393 BFGS: 187 19:47:37 -1107.801199 60.0500 BFGS: 188 19:47:39 -1109.165036 59.0268 BFGS: 189 19:47:40 -1110.594117 59.1796 BFGS: 190 19:47:41 -1112.277165 59.7212 BFGS: 191 19:47:42 -1114.083617 59.8819 BFGS: 192 19:47:46 -1115.486472 59.2862 BFGS: 193 19:47:48 -1117.948676 60.4616 BFGS: 194 19:47:50 -1119.770675 68.6229 BFGS: 195 19:47:51 -1122.673603 66.0285 BFGS: 196 19:47:52 -1125.384740 60.1637 BFGS: 197 19:47:53 -1128.572312 64.6851 BFGS: 198 19:47:54 -1131.453149 65.8382 BFGS: 199 19:47:55 -1134.197318 66.1923 BFGS: 200 19:47:56 -1136.814843 66.3090 BFGS: 201 19:47:58 -1139.331174 66.2742 BFGS: 202 19:47:59 -1141.764701 66.2080 BFGS: 203 19:48:01 -1144.110998 65.9927 BFGS: 204 19:48:02 -1146.358644 65.7375 BFGS: 205 19:48:04 -1148.488691 65.2361 BFGS: 206 19:48:05 -1150.496926 64.7355 BFGS: 207 19:48:05 -1152.382020 63.9462 BFGS: 208 19:48:06 -1154.167115 63.3317 BFGS: 209 19:48:07 -1155.853895 62.3787 BFGS: 210 19:48:10 -1157.476083 61.8048 BFGS: 211 19:48:12 -1159.029840 60.8041 BFGS: 212 19:48:15 -1160.547180 60.2715 BFGS: 213 19:48:19 -1162.021300 59.3700 BFGS: 214 19:48:21 -1163.477014 58.7857 BFGS: 215 19:48:23 -1164.910720 58.0347 BFGS: 216 19:48:24 -1166.338077 57.4167 BFGS: 217 19:48:26 -1167.759713 56.7521 BFGS: 218 19:48:27 -1169.182936 56.1316 BFGS: 219 19:48:28 -1170.607812 55.5007 BFGS: 220 19:48:29 -1172.033610 54.8775 BFGS: 221 19:48:30 -1173.465573 54.2310 BFGS: 222 19:48:30 -1174.898692 53.5756 BFGS: 223 19:48:31 -1176.340256 52.8987 BFGS: 224 19:48:33 -1177.796375 52.2365 BFGS: 225 19:48:36 -1179.283198 51.5381 BFGS: 226 19:48:38 -1180.810829 50.8841 BFGS: 227 19:48:39 -1182.409209 50.1442 BFGS: 228 19:48:41 -1184.113654 49.4987 BFGS: 229 19:48:42 -1185.987736 48.6440 BFGS: 230 19:48:43 -1188.134701 48.0370 BFGS: 231 19:48:44 -1190.696576 46.4549 BFGS: 232 19:48:44 -1192.685691 43.4975 BFGS: 233 19:48:45 -1196.055874 42.9584 BFGS: 234 19:48:45 -1198.467443 42.2061 BFGS: 235 19:48:46 -1200.718342 40.7920 BFGS: 236 19:48:47 -1202.912315 39.9512 BFGS: 237 19:48:48 -1205.091697 39.1213 BFGS: 238 19:48:49 -1207.279265 38.2957 BFGS: 239 19:48:51 -1209.482104 37.4737 BFGS: 240 19:48:51 -1211.708497 36.6533 BFGS: 241 19:48:52 -1213.967022 35.8326 BFGS: 242 19:48:54 -1216.271104 35.0111 BFGS: 243 19:48:55 -1218.642364 34.1860 BFGS: 244 19:48:56 -1221.117555 33.3550 BFGS: 245 19:48:57 -1223.764205 32.5074 BFGS: 246 19:48:59 -1226.668684 31.6281 BFGS: 247 19:49:01 -1229.636545 30.7097 BFGS: 248 19:49:03 -1232.433326 29.7991 BFGS: 249 19:49:04 -1235.157463 28.9254 BFGS: 250 19:49:05 -1237.758245 28.1061 BFGS: 251 19:49:06 -1240.220030 27.3615 BFGS: 252 19:49:07 -1242.527826 26.7096 BFGS: 253 19:49:08 -1244.686910 26.1414 BFGS: 254 19:49:09 -1246.705786 25.6571 BFGS: 255 19:49:11 -1248.600207 25.2395 BFGS: 256 19:49:12 -1250.388100 24.8848 BFGS: 257 19:49:12 -1252.087050 24.5750 BFGS: 258 19:49:13 -1253.714139 24.3085 BFGS: 259 19:49:13 -1255.282916 24.0733 BFGS: 260 19:49:15 -1256.806659 23.8693 BFGS: 261 19:49:17 -1258.293469 23.6882 BFGS: 262 19:49:20 -1259.753640 23.5301 BFGS: 263 19:49:27 -1261.191426 23.3907 BFGS: 264 19:49:28 -1262.615254 23.2696 BFGS: 265 19:49:28 -1264.027065 23.1650 BFGS: 266 19:49:30 -1265.434155 23.0751 BFGS: 267 19:49:31 -1266.837347 23.0008 BFGS: 268 19:49:32 -1268.243107 22.9387 BFGS: 269 19:49:33 -1269.651848 22.8917 BFGS: 270 19:49:33 -1271.069352 22.8551 BFGS: 271 19:49:34 -1272.496162 22.8325 BFGS: 272 19:49:35 -1273.935725 22.8195 BFGS: 273 19:49:36 -1275.388694 22.8197 BFGS: 274 19:49:37 -1276.859052 22.8280 BFGS: 275 19:49:38 -1278.346446 22.8486 BFGS: 276 19:49:40 -1279.853771 22.8760 BFGS: 277 19:49:40 -1281.378986 22.9151 BFGS: 278 19:49:41 -1282.923943 22.9595 BFGS: 279 19:49:43 -1284.485610 23.0170 BFGS: 280 19:49:44 -1286.066992 23.0767 BFGS: 281 19:49:46 -1287.659482 23.1515 BFGS: 282 19:49:47 -1289.269123 23.2278 BFGS: 283 19:49:48 -1290.885995 23.3624 BFGS: 284 19:49:48 -1292.516328 23.8997 BFGS: 285 19:49:49 -1294.150424 24.4686 BFGS: 286 19:49:49 -1295.797802 25.0428 BFGS: 287 19:49:50 -1297.447546 25.6539 BFGS: 288 19:49:52 -1299.109970 26.2643 BFGS: 289 19:49:54 -1300.781322 26.9183 BFGS: 290 19:49:56 -1302.452462 27.5551 BFGS: 291 19:49:57 -1304.134238 28.2425 BFGS: 292 19:49:58 -1305.830287 28.9096 BFGS: 293 19:50:00 -1307.557925 29.6243 BFGS: 294 19:50:01 -1309.274903 30.3002 BFGS: 295 19:50:02 -1310.991980 30.9986 BFGS: 296 19:50:03 -1312.772207 31.7051 BFGS: 297 19:50:04 -1314.520929 32.3626 BFGS: 298 19:50:05 -1316.223870 32.9868 BFGS: 299 19:50:08 -1317.884862 33.5504 BFGS: 300 19:50:10 -1319.498153 34.0391 BFGS: 301 19:50:12 -1321.064303 34.4574 BFGS: 302 19:50:13 -1322.598541 34.7894 BFGS: 303 19:50:13 -1324.101484 35.0570 BFGS: 304 19:50:14 -1325.586339 35.2419 BFGS: 305 19:50:16 -1327.055832 35.3851 BFGS: 306 19:50:18 -1328.518472 35.4526 BFGS: 307 19:50:20 -1329.967242 35.5037 BFGS: 308 19:50:21 -1331.406373 35.4929 BFGS: 309 19:50:22 -1332.825684 35.4765 BFGS: 310 19:50:24 -1334.223829 35.4229 BFGS: 311 19:50:25 -1335.590551 35.3690 BFGS: 312 19:50:29 -1336.924806 35.2996 BFGS: 313 19:50:30 -1338.223638 35.2341 BFGS: 314 19:50:32 -1339.498862 35.1602 BFGS: 315 19:50:34 -1340.758907 35.0855 BFGS: 316 19:50:36 -1342.019009 34.9975 BFGS: 317 19:50:38 -1343.292617 34.8952 BFGS: 318 19:50:42 -1344.590378 34.7618 BFGS: 319 19:50:43 -1345.894412 34.5999 BFGS: 320 19:50:44 -1347.180626 34.4267 BFGS: 321 19:50:45 -1348.433920 34.2611 BFGS: 322 19:50:47 -1349.655175 34.1043 BFGS: 323 19:50:49 -1350.848241 33.9590 BFGS: 324 19:50:51 -1352.020483 33.8174 BFGS: 325 19:50:52 -1353.176003 33.6777 BFGS: 326 19:50:52 -1354.317577 33.5338 BFGS: 327 19:50:52 -1355.444751 33.3870 BFGS: 328 19:50:54 -1356.557903 33.2373 BFGS: 329 19:50:55 -1357.656716 33.0869 BFGS: 330 19:50:57 -1358.742647 32.9369 BFGS: 331 19:51:00 -1359.816558 32.7873 BFGS: 332 19:51:02 -1360.880742 32.6379 BFGS: 333 19:51:04 -1361.935742 32.4880 BFGS: 334 19:51:04 -1362.983773 32.3400 BFGS: 335 19:51:06 -1364.025329 32.1871 BFGS: 336 19:51:07 -1365.061402 32.0376 BFGS: 337 19:51:09 -1366.093401 31.8837 BFGS: 338 19:51:10 -1367.122174 31.7303 BFGS: 339 19:51:11 -1368.148115 31.5737 BFGS: 340 19:51:14 -1369.171940 31.4182 BFGS: 341 19:51:15 -1370.193732 31.2601 BFGS: 342 19:51:16 -1371.213334 31.1030 BFGS: 343 19:51:19 -1372.231145 30.9451 BFGS: 344 19:51:23 -1373.246479 30.7898 BFGS: 345 19:51:24 -1374.258227 30.6328 BFGS: 346 19:51:25 -1375.264001 30.4801 BFGS: 347 19:51:26 -1376.258282 30.3308 BFGS: 348 19:51:27 -1377.220670 30.2059 BFGS: 349 19:51:28 -1378.264560 30.0457 BFGS: 350 19:51:29 -1379.283921 29.8867 BFGS: 351 19:51:30 -1380.301722 29.7268 BFGS: 352 19:51:31 -1381.319896 29.5628 BFGS: 353 19:51:32 -1382.338332 29.3959 BFGS: 354 19:51:33 -1383.357315 29.2268 BFGS: 355 19:51:35 -1384.375767 29.0507 BFGS: 356 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BFGS: 2745 20:35:47 -2778.253848 0.0869 BFGS: 2746 20:35:48 -2778.253851 0.0873 BFGS: 2747 20:35:49 -2778.253859 0.0878 BFGS: 2748 20:35:50 -2778.253878 0.0891 BFGS: 2749 20:35:51 -2778.253929 0.0921 BFGS: 2750 20:35:52 -2778.254064 0.0973 BFGS: 2751 20:35:52 -2778.254425 0.1146 BFGS: 2752 20:35:53 -2778.255414 0.1928 BFGS: 2753 20:35:54 -2778.258459 0.3433 BFGS: 2754 20:35:55 -2778.262078 0.4644 BFGS: 2755 20:35:56 -2778.266088 0.5736 BFGS: 2756 20:35:56 -2778.270450 0.6718 BFGS: 2757 20:35:57 -2778.275101 0.7637 BFGS: 2758 20:35:58 -2778.280082 0.8506 BFGS: 2759 20:35:59 -2778.285286 0.9307 BFGS: 2760 20:35:59 -2778.290605 1.0077 BFGS: 2761 20:35:59 -2778.296086 1.0807 BFGS: 2762 20:36:00 -2778.301872 1.1515 BFGS: 2763 20:36:00 -2778.307659 1.2191 BFGS: 2764 20:36:00 -2778.313789 1.2842 BFGS: 2765 20:36:01 -2778.320141 1.3356 BFGS: 2766 20:36:01 -2778.326838 1.4008 BFGS: 2767 20:36:03 -2778.333653 1.4581 BFGS: 2768 20:36:04 -2778.340568 1.5092 BFGS: 2769 20:36:04 -2778.347950 1.5585 BFGS: 2770 20:36:05 -2778.355514 1.6088 BFGS: 2771 20:36:06 -2778.363290 1.6570 BFGS: 2772 20:36:06 -2778.371419 1.7034 BFGS: 2773 20:36:07 -2778.379969 1.7494 BFGS: 2774 20:36:08 -2778.388726 1.7935 BFGS: 2775 20:36:09 -2778.398055 1.8371 BFGS: 2776 20:36:09 -2778.408133 1.8792 BFGS: 2777 20:36:10 -2778.418345 1.9180 BFGS: 2778 20:36:11 -2778.428923 1.9561 BFGS: 2779 20:36:11 -2778.440002 1.9942 BFGS: 2780 20:36:12 -2778.451618 2.0326 BFGS: 2781 20:36:13 -2778.463753 2.0688 BFGS: 2782 20:36:14 -2778.476624 2.1043 BFGS: 2783 20:36:14 -2778.490802 2.1456 BFGS: 2784 20:36:15 -2778.506087 2.1751 BFGS: 2785 20:36:17 -2778.521138 2.1884 BFGS: 2786 20:36:17 -2778.537677 2.2153 BFGS: 2787 20:36:18 -2778.555316 2.2430 BFGS: 2788 20:36:19 -2778.574059 2.2718 BFGS: 2789 20:36:19 -2778.593979 2.2996 BFGS: 2790 20:36:19 -2778.615162 2.3282 BFGS: 2791 20:36:20 -2778.638035 2.3639 BFGS: 2792 20:36:21 -2778.662586 2.3855 BFGS: 2793 20:36:22 -2778.688793 2.4067 BFGS: 2794 20:36:22 -2778.716521 2.4260 BFGS: 2795 20:36:23 -2778.745943 2.4440 BFGS: 2796 20:36:24 -2778.777016 2.4609 BFGS: 2797 20:36:24 -2778.809668 2.4757 BFGS: 2798 20:36:25 -2778.843830 2.4897 BFGS: 2799 20:36:25 -2778.880200 2.5014 BFGS: 2800 20:36:25 -2778.918001 2.5145 BFGS: 2801 20:36:26 -2778.958076 2.5233 BFGS: 2802 20:36:26 -2778.999525 2.5358 BFGS: 2803 20:36:27 -2779.044006 2.5385 BFGS: 2804 20:36:27 -2779.087053 2.5687 BFGS: 2805 20:36:28 -2779.131986 2.5883 BFGS: 2806 20:36:29 -2779.188981 2.5710 BFGS: 2807 20:36:29 -2779.244782 2.5577 BFGS: 2808 20:36:30 -2779.300850 2.5746 BFGS: 2809 20:36:31 -2779.361270 2.5719 BFGS: 2810 20:36:31 -2779.418795 2.5428 BFGS: 2811 20:36:32 -2779.487798 2.5487 BFGS: 2812 20:36:33 -2779.555939 2.5527 BFGS: 2813 20:36:34 -2779.615531 2.5653 BFGS: 2814 20:36:34 -2779.696412 2.5588 BFGS: 2815 20:36:35 -2779.774134 2.5578 BFGS: 2816 20:36:35 -2779.866292 2.5293 BFGS: 2817 20:36:36 -2779.957058 2.5079 BFGS: 2818 20:36:37 -2780.042159 2.4827 BFGS: 2819 20:36:37 -2780.148549 2.5091 BFGS: 2820 20:36:38 -2780.250399 2.5218 BFGS: 2821 20:36:38 -2780.351483 2.5368 BFGS: 2822 20:36:39 -2780.431320 2.6018 BFGS: 2823 20:36:40 -2780.573217 2.5051 BFGS: 2824 20:36:41 -2780.694445 2.4577 BFGS: 2825 20:36:42 -2780.815978 2.4130 BFGS: 2826 20:36:42 -2780.934420 2.3589 BFGS: 2827 20:36:43 -2781.017706 2.5145 BFGS: 2828 20:36:43 -2781.135284 2.5368 BFGS: 2829 20:36:44 -2781.258109 2.6128 BFGS: 2830 20:36:44 -2781.382046 2.6923 BFGS: 2831 20:36:45 -2781.512385 2.7518 BFGS: 2832 20:36:46 -2781.649439 2.8033 BFGS: 2833 20:36:46 -2781.797301 2.8407 BFGS: 2834 20:36:47 -2781.958032 2.8558 BFGS: 2835 20:36:48 -2782.131659 2.8588 BFGS: 2836 20:36:48 -2782.318377 2.8577 BFGS: 2837 20:36:49 -2782.519746 2.8357 BFGS: 2838 20:36:50 -2782.732844 2.8229 BFGS: 2839 20:36:52 -2782.961504 2.7833 BFGS: 2840 20:36:52 -2783.200900 2.7668 BFGS: 2841 20:36:53 -2783.456182 2.6781 BFGS: 2842 20:36:53 -2783.711029 2.6035 BFGS: 2843 20:36:54 -2783.966677 2.3841 BFGS: 2844 20:36:55 -2784.290804 2.2813 BFGS: 2845 20:36:56 -2784.604233 2.1960 BFGS: 2846 20:36:57 -2784.916582 2.1149 BFGS: 2847 20:36:57 -2785.225012 2.0466 BFGS: 2848 20:36:58 -2785.529036 2.1140 BFGS: 2849 20:36:58 -2785.824849 2.1698 BFGS: 2850 20:36:59 -2786.112483 2.2218 BFGS: 2851 20:36:59 -2786.390825 2.2657 BFGS: 2852 20:36:59 -2786.658011 2.3002 BFGS: 2853 20:37:00 -2786.910960 2.3267 BFGS: 2854 20:37:01 -2787.151716 2.3431 BFGS: 2855 20:37:01 -2787.381844 2.4769 BFGS: 2856 20:37:02 -2787.600189 2.6787 BFGS: 2857 20:37:02 -2787.807332 2.8736 BFGS: 2858 20:37:03 -2788.003509 3.0561 BFGS: 2859 20:37:03 -2788.190228 3.2309 BFGS: 2860 20:37:04 -2788.366573 3.3959 BFGS: 2861 20:37:04 -2788.534121 3.5540 BFGS: 2862 20:37:04 -2788.692271 3.7004 BFGS: 2863 20:37:05 -2788.843004 3.8448 BFGS: 2864 20:37:06 -2788.986640 3.9737 BFGS: 2865 20:37:07 -2789.123623 4.1056 BFGS: 2866 20:37:07 -2789.253625 4.2228 BFGS: 2867 20:37:08 -2789.377951 4.3382 BFGS: 2868 20:37:09 -2789.496474 4.4422 BFGS: 2869 20:37:09 -2789.610608 4.5501 BFGS: 2870 20:37:10 -2789.718833 4.6382 BFGS: 2871 20:37:10 -2789.823781 4.7316 BFGS: 2872 20:37:11 -2789.923063 4.8084 BFGS: 2873 20:37:12 -2790.019061 4.8963 BFGS: 2874 20:37:12 -2790.110555 4.9533 BFGS: 2875 20:37:13 -2790.199906 5.0293 BFGS: 2876 20:37:14 -2790.285765 5.0748 BFGS: 2877 20:37:14 -2790.369696 5.1365 BFGS: 2878 20:37:15 -2790.450042 5.1633 BFGS: 2879 20:37:16 -2790.529455 5.2116 BFGS: 2880 20:37:16 -2790.605868 5.2282 BFGS: 2881 20:37:17 -2790.681766 5.2596 BFGS: 2882 20:37:18 -2790.755701 5.2600 BFGS: 2883 20:37:18 -2790.829592 5.2779 BFGS: 2884 20:37:19 -2790.901849 5.2638 BFGS: 2885 20:37:19 -2790.974193 5.2592 BFGS: 2886 20:37:20 -2791.045295 5.2325 BFGS: 2887 20:37:20 -2791.117077 5.2083 BFGS: 2888 20:37:21 -2791.188181 5.1623 BFGS: 2889 20:37:22 -2791.259984 5.1180 BFGS: 2890 20:37:22 -2791.331311 5.0543 BFGS: 2891 20:37:23 -2791.403204 4.9888 BFGS: 2892 20:37:23 -2791.475064 4.8998 BFGS: 2893 20:37:23 -2791.546963 4.8121 BFGS: 2894 20:37:24 -2791.619149 4.7074 BFGS: 2895 20:37:25 -2791.691357 4.5948 BFGS: 2896 20:37:25 -2791.763280 4.4625 BFGS: 2897 20:37:26 -2791.835171 4.3352 BFGS: 2898 20:37:27 -2791.906947 4.1766 BFGS: 2899 20:37:28 -2791.978298 4.0282 BFGS: 2900 20:37:29 -2792.049035 3.8480 BFGS: 2901 20:37:29 -2792.118502 3.6880 BFGS: 2902 20:37:30 -2792.187052 3.4872 BFGS: 2903 20:37:31 -2792.254596 3.3188 BFGS: 2904 20:37:32 -2792.320607 3.1264 BFGS: 2905 20:37:32 -2792.385820 2.9887 BFGS: 2906 20:37:32 -2792.449978 2.8496 BFGS: 2907 20:37:33 -2792.513867 2.7120 BFGS: 2908 20:37:33 -2792.577381 2.5747 BFGS: 2909 20:37:34 -2792.640993 2.4412 BFGS: 2910 20:37:35 -2792.704670 2.3081 BFGS: 2911 20:37:36 -2792.768544 2.1776 BFGS: 2912 20:37:36 -2792.832307 2.0463 BFGS: 2913 20:37:37 -2792.896922 1.9097 BFGS: 2914 20:37:38 -2792.961553 1.7715 BFGS: 2915 20:37:38 -2793.026916 1.6281 BFGS: 2916 20:37:39 -2793.092658 1.6336 BFGS: 2917 20:37:40 -2793.158385 1.7179 BFGS: 2918 20:37:41 -2793.225216 1.7928 BFGS: 2919 20:37:41 -2793.291444 1.8694 BFGS: 2920 20:37:42 -2793.359050 1.9427 BFGS: 2921 20:37:43 -2793.427457 2.0173 BFGS: 2922 20:37:43 -2793.496738 2.0910 BFGS: 2923 20:37:44 -2793.567272 2.1643 BFGS: 2924 20:37:45 -2793.638244 2.2365 BFGS: 2925 20:37:45 -2793.710722 2.3033 BFGS: 2926 20:37:46 -2793.783720 2.3717 BFGS: 2927 20:37:46 -2793.858749 2.4337 BFGS: 2928 20:37:47 -2793.933894 2.4953 BFGS: 2929 20:37:47 -2794.011702 2.8633 BFGS: 2930 20:37:48 -2794.091055 3.2667 BFGS: 2931 20:37:49 -2794.172766 3.7533 BFGS: 2932 20:37:50 -2794.258608 4.2578 BFGS: 2933 20:37:50 -2794.335073 4.8284 BFGS: 2934 20:37:51 -2794.408729 5.3563 BFGS: 2935 20:37:52 -2794.466396 5.8315 BFGS: 2936 20:37:52 -2794.525460 6.3316 BFGS: 2937 20:37:53 -2794.585971 6.7105 BFGS: 2938 20:37:53 -2794.646721 7.1281 BFGS: 2939 20:37:54 -2794.726972 7.4478 BFGS: 2940 20:37:54 -2794.808492 7.7371 BFGS: 2941 20:37:55 -2794.926420 7.9811 BFGS: 2942 20:37:56 -2795.048552 8.1615 BFGS: 2943 20:37:56 -2795.217749 8.3258 BFGS: 2944 20:37:57 -2795.403825 8.4079 BFGS: 2945 20:37:57 -2795.642361 8.4641 BFGS: 2946 20:37:59 -2795.912369 8.4368 BFGS: 2947 20:38:00 -2796.235454 8.3542 BFGS: 2948 20:38:01 -2796.569875 8.1905 BFGS: 2949 20:38:02 -2796.920864 7.9850 BFGS: 2950 20:38:02 -2797.289421 7.7049 BFGS: 2951 20:38:02 -2797.670521 7.4000 BFGS: 2952 20:38:03 -2798.075029 6.9909 BFGS: 2953 20:38:03 -2798.491040 6.6001 BFGS: 2954 20:38:04 -2798.926133 6.0557 BFGS: 2955 20:38:05 -2799.370410 5.5776 BFGS: 2956 20:38:06 -2799.792009 4.9653 BFGS: 2957 20:38:06 -2800.177117 4.4906 BFGS: 2958 20:38:07 -2800.538284 4.3373 BFGS: 2959 20:38:07 -2800.841440 4.0916 BFGS: 2960 20:38:08 -2801.139031 3.9218 BFGS: 2961 20:38:08 -2801.385313 3.7194 BFGS: 2962 20:38:09 -2801.616006 3.5391 BFGS: 2963 20:38:10 -2801.813499 3.3634 BFGS: 2964 20:38:11 -2801.992298 3.1878 BFGS: 2965 20:38:12 -2802.146440 3.0262 BFGS: 2966 20:38:12 -2802.283003 2.8539 BFGS: 2967 20:38:13 -2802.399371 2.7017 BFGS: 2968 20:38:14 -2802.499212 2.7222 BFGS: 2969 20:38:15 -2802.583738 2.7175 BFGS: 2970 20:38:15 -2802.653007 2.7427 BFGS: 2971 20:38:16 -2802.710540 2.7211 BFGS: 2972 20:38:17 -2802.754653 2.7432 BFGS: 2973 20:38:17 -2802.793133 2.6953 BFGS: 2974 20:38:18 -2802.824424 2.6862 BFGS: 2975 20:38:18 -2802.863476 2.6368 BFGS: 2976 20:38:19 -2802.916476 2.5060 BFGS: 2977 20:38:20 -2803.002248 2.3356 BFGS: 2978 20:38:20 -2803.121302 1.9700 BFGS: 2979 20:38:21 -2803.258157 1.5076 BFGS: 2980 20:38:21 -2803.349512 1.0227 BFGS: 2981 20:38:22 -2803.385058 0.8006 BFGS: 2982 20:38:23 -2803.409907 0.4525 BFGS: 2983 20:38:24 -2803.421302 0.3016 BFGS: 2984 20:38:25 -2803.427267 0.3143 BFGS: 2985 20:38:26 -2803.431897 0.2750 BFGS: 2986 20:38:27 -2803.436334 0.2306 BFGS: 2987 20:38:27 -2803.443396 0.1722 BFGS: 2988 20:38:28 -2803.454748 0.4152 BFGS: 2989 20:38:29 -2803.464161 0.6286 BFGS: 2990 20:38:30 -2803.473033 0.5375 BFGS: 2991 20:38:30 -2803.481792 0.3039 BFGS: 2992 20:38:32 -2803.487259 0.2129 BFGS: 2993 20:38:33 -2803.491213 0.1287 BFGS: 2994 20:38:34 -2803.492380 0.0767 BFGS: 2995 20:38:35 -2803.492776 0.0528 BFGS: 2996 20:38:36 -2803.492832 0.0376 BFGS: 2997 20:38:37 -2803.492877 0.0157 BFGS: 2998 20:38:38 -2803.492894 0.0107 BFGS: 2999 20:38:38 -2803.492901 0.0111 BFGS: 3000 20:38:38 -2803.492905 0.0091 BFGS: 3001 20:38:39 -2803.492906 0.0068 BFGS: 3002 20:38:39 -2803.492907 0.0043 BFGS: 3003 20:38:40 -2803.492907 0.0022 BFGS: 3004 20:38:40 -2803.492908 0.0009 BFGS: 3005 20:38:41 -2803.492908 0.0005 BFGS: 3006 20:38:41 -2803.492908 0.0003 BFGS: 3007 20:38:42 -2803.492908 0.0001 BFGS: 3008 20:38:42 -2803.492908 0.0001 BFGS: 3009 20:38:43 -2803.492908 0.0000 BFGS: 3010 20:38:44 -2803.492908 0.0000 BFGS: 3011 20:38:44 -2803.492908 0.0000 BFGS: 3012 20:38:45 -2803.492908 0.0000 BFGS: 3013 20:38:46 -2803.492908 0.0000 BFGS: 3014 20:38:46 -2803.492908 0.0000 BFGS: 3015 20:38:47 -2803.492908 0.0000 BFGS: 3016 20:38:47 -2803.492908 0.0000 BFGS: 3017 20:38:48 -2803.492908 0.0000 BFGS: 3018 20:38:48 -2803.492908 0.0000 BFGS: 3019 20:38:49 -2803.492908 0.0000 BFGS: 3020 20:38:50 -2803.492908 0.0000 BFGS: 3021 20:38:51 -2803.492908 0.0000 BFGS: 3022 20:38:52 -2803.492908 0.0000 BFGS: 3023 20:38:52 -2803.492908 0.0000 Minimization converged after 3023 steps. Maximum force component: 9.724951930740631e-09 eV/Angstrom Maximum stress component: 2.839725776338944e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.84830243e-01 0.00000000e+00 7.77795745e-01] [5.15169757e-01 0.00000000e+00 2.22204255e-01] [9.84830243e-01 5.00000000e-01 7.77795745e-01] [1.51697567e-02 5.00000000e-01 2.22204255e-01] [2.12838890e-01 7.89869460e-32 2.14230379e-01] [7.87161110e-01 0.00000000e+00 7.85769621e-01] [7.12838890e-01 5.00000000e-01 2.14230379e-01] [2.87161110e-01 5.00000000e-01 7.85769621e-01] [2.88766136e-03 7.33153790e-32 7.46683297e-01] [9.97112339e-01 0.00000000e+00 2.53316703e-01] [5.02887661e-01 5.00000000e-01 7.46683297e-01] [4.97112339e-01 5.00000000e-01 2.53316703e-01] [2.44984746e-01 0.00000000e+00 6.55944827e-01] [7.55015254e-01 2.10262974e-32 3.44055173e-01] [7.44984746e-01 5.00000000e-01 6.55944827e-01] [2.55015254e-01 5.00000000e-01 3.44055173e-01] [4.89520339e-02 8.11408890e-02 3.91879219e-01] [9.51047966e-01 8.11408890e-02 6.08120781e-01] [5.48952034e-01 5.81140889e-01 3.91879219e-01] [4.51047966e-01 5.81140889e-01 6.08120781e-01] [9.51047966e-01 9.18859111e-01 6.08120781e-01] [4.89520339e-02 9.18859111e-01 3.91879219e-01] [4.51047966e-01 4.18859111e-01 6.08120781e-01] [5.48952034e-01 4.18859111e-01 3.91879219e-01] [1.45305464e-01 9.01300084e-01 2.29960501e-01] [8.54694536e-01 9.01300084e-01 7.70039499e-01] [6.45305464e-01 4.01300084e-01 2.29960501e-01] [3.54694536e-01 4.01300084e-01 7.70039499e-01] [8.54694536e-01 9.86999165e-02 7.70039499e-01] [1.45305464e-01 9.86999165e-02 2.29960501e-01] [3.54694536e-01 5.98699916e-01 7.70039499e-01] [6.45305464e-01 5.98699916e-01 2.29960501e-01] [1.89124404e-01 1.93839606e-01 9.83653305e-01] [8.10875596e-01 1.93839606e-01 1.63466948e-02] [6.89124404e-01 6.93839606e-01 9.83653305e-01] [3.10875596e-01 6.93839606e-01 1.63466948e-02] [8.10875596e-01 8.06160394e-01 1.63466948e-02] [1.89124404e-01 8.06160394e-01 9.83653305e-01] [3.10875596e-01 3.06160394e-01 1.63466948e-02] [6.89124404e-01 3.06160394e-01 9.83653305e-01] [2.97555311e-01 5.92171318e-02 2.06629801e-01] [7.02444689e-01 5.92171318e-02 7.93370199e-01] [7.97555311e-01 5.59217132e-01 2.06629801e-01] [2.02444689e-01 5.59217132e-01 7.93370199e-01] [7.02444689e-01 9.40782868e-01 7.93370199e-01] [2.97555311e-01 9.40782868e-01 2.06629801e-01] [2.02444689e-01 4.40782868e-01 7.93370199e-01] [7.97555311e-01 4.40782868e-01 2.06629801e-01] [2.08315883e-01 1.08151165e-01 5.11499691e-01] [7.91684117e-01 1.08151165e-01 4.88500309e-01] [7.08315883e-01 6.08151165e-01 5.11499691e-01] [2.91684117e-01 6.08151165e-01 4.88500309e-01] [7.91684117e-01 8.91848835e-01 4.88500309e-01] [2.08315883e-01 8.91848835e-01 5.11499691e-01] [2.91684117e-01 3.91848835e-01 4.88500309e-01] [7.08315883e-01 3.91848835e-01 5.11499691e-01] [2.38806152e-01 9.03203458e-01 9.48871861e-01] [7.61193848e-01 9.03203458e-01 5.11281391e-02] [7.38806152e-01 4.03203458e-01 9.48871861e-01] [2.61193848e-01 4.03203458e-01 5.11281391e-02] [7.61193848e-01 9.67965417e-02 5.11281391e-02] [2.38806152e-01 9.67965417e-02 9.48871861e-01] [2.61193848e-01 5.96796542e-01 5.11281391e-02] [7.38806152e-01 5.96796542e-01 9.48871861e-01] [3.75488684e-01 3.34760787e-32 5.39702546e-01] [6.24511316e-01 0.00000000e+00 4.60297454e-01] [8.75488684e-01 5.00000000e-01 5.39702546e-01] [1.24511316e-01 5.00000000e-01 4.60297454e-01] [1.17246674e-01 0.00000000e+00 7.98619009e-01] [8.82753326e-01 4.42658892e-32 2.01380991e-01] [6.17246674e-01 5.00000000e-01 7.98619009e-01] [3.82753326e-01 5.00000000e-01 2.01380991e-01] [7.79637014e-02 1.80628852e-01 8.29571783e-01] [9.22036299e-01 1.80628852e-01 1.70428217e-01] [5.77963701e-01 6.80628852e-01 8.29571783e-01] [4.22036299e-01 6.80628852e-01 1.70428217e-01] [9.22036299e-01 8.19371148e-01 1.70428217e-01] [7.79637014e-02 8.19371148e-01 8.29571783e-01] [4.22036299e-01 3.19371148e-01 1.70428217e-01] [5.77963701e-01 3.19371148e-01 8.29571783e-01] [3.10355662e-01 1.96452762e-01 5.23914971e-01] [6.89644338e-01 1.96452762e-01 4.76085029e-01] [8.10355662e-01 6.96452762e-01 5.23914971e-01] [1.89644338e-01 6.96452762e-01 4.76085029e-01] [6.89644338e-01 8.03547238e-01 4.76085029e-01] [3.10355662e-01 8.03547238e-01 5.23914971e-01] [1.89644338e-01 3.03547238e-01 4.76085029e-01] [8.10355662e-01 3.03547238e-01 5.23914971e-01] [4.34966881e-01 8.57203953e-01 8.56968425e-01] [5.65033119e-01 8.57203953e-01 1.43031575e-01] [9.34966881e-01 3.57203953e-01 8.56968425e-01] [6.50331195e-02 3.57203953e-01 1.43031575e-01] [5.65033119e-01 1.42796047e-01 1.43031575e-01] [4.34966881e-01 1.42796047e-01 8.56968425e-01] [6.50331195e-02 6.42796047e-01 1.43031575e-01] [9.34966881e-01 6.42796047e-01 8.56968425e-01]] cellpar = Cell([[13.682483777414612, -1.7839473048724915e-18, 2.8887425828635447], [9.168729830169192e-17, 11.138103734762128, -1.3895623054110603e-16], [0.24912159163392555, -3.503467836266709e-17, 2.3970330289171784]]) forces = [[-1.10089344e-09 5.59680968e-26 -3.97154075e-09] [ 1.10089344e-09 -5.59680968e-26 3.97154075e-09] [-1.10089344e-09 5.59680968e-26 -3.97154075e-09] [ 1.10089344e-09 -5.59680968e-26 3.97154075e-09] [ 2.44718585e-09 3.32970256e-26 -1.73492878e-09] [-2.44718585e-09 -3.32970256e-26 1.73492878e-09] [ 2.44718585e-09 3.33145984e-26 -1.73492878e-09] [-2.44718585e-09 -3.32970256e-26 1.73492878e-09] [ 9.41841629e-09 -7.85651224e-27 2.43245896e-09] [-9.41841629e-09 7.85651224e-27 -2.43245896e-09] [ 9.41841629e-09 -7.85651224e-27 2.43245896e-09] [-9.41841629e-09 7.85651224e-27 -2.43245896e-09] [-2.11729122e-09 -3.63261291e-26 2.00458597e-09] [ 2.11729122e-09 3.64667118e-26 -2.00458597e-09] [-2.11729122e-09 -3.63612748e-26 2.00458597e-09] [ 2.11729122e-09 3.63964205e-26 -2.00458597e-09] [ 1.12419575e-09 -8.62300743e-10 1.46050187e-09] [-1.12419575e-09 -8.62300743e-10 -1.46050187e-09] [ 1.12419575e-09 -8.62300743e-10 1.46050187e-09] [-1.12419575e-09 -8.62300743e-10 -1.46050187e-09] [-1.12419575e-09 8.62300743e-10 -1.46050187e-09] [ 1.12419575e-09 8.62300743e-10 1.46050187e-09] [-1.12419575e-09 8.62300743e-10 -1.46050187e-09] [ 1.12419575e-09 8.62300743e-10 1.46050187e-09] [-3.17953922e-09 2.75759584e-09 4.53372275e-09] [ 3.17953922e-09 2.75759584e-09 -4.53372275e-09] [-3.17953922e-09 2.75759584e-09 4.53372275e-09] [ 3.17953922e-09 2.75759584e-09 -4.53372275e-09] [ 3.17953922e-09 -2.75759584e-09 -4.53372275e-09] [-3.17953922e-09 -2.75759584e-09 4.53372275e-09] [ 3.17953922e-09 -2.75759584e-09 -4.53372275e-09] [-3.17953922e-09 -2.75759584e-09 4.53372275e-09] [ 2.20251715e-09 9.76100498e-10 2.92232147e-09] [-2.20251715e-09 9.76100498e-10 -2.92232147e-09] [ 2.20251715e-09 9.76100498e-10 2.92232147e-09] [-2.20251715e-09 9.76100498e-10 -2.92232147e-09] [-2.20251715e-09 -9.76100498e-10 -2.92232147e-09] [ 2.20251715e-09 -9.76100498e-10 2.92232147e-09] [-2.20251715e-09 -9.76100498e-10 -2.92232147e-09] [ 2.20251715e-09 -9.76100498e-10 2.92232147e-09] [ 7.27192264e-10 -1.75664845e-09 -5.60855901e-09] [-7.27192264e-10 -1.75664845e-09 5.60855901e-09] [ 7.27192264e-10 -1.75664845e-09 -5.60855901e-09] [-7.27192264e-10 -1.75664845e-09 5.60855901e-09] [-7.27192264e-10 1.75664845e-09 5.60855901e-09] [ 7.27192264e-10 1.75664845e-09 -5.60855901e-09] [-7.27192264e-10 1.75664845e-09 5.60855901e-09] [ 7.27192264e-10 1.75664845e-09 -5.60855901e-09] [ 2.26732717e-09 1.20943797e-09 -1.76552084e-09] [-2.26732717e-09 1.20943797e-09 1.76552084e-09] [ 2.26732717e-09 1.20943797e-09 -1.76552084e-09] [-2.26732717e-09 1.20943797e-09 1.76552084e-09] [-2.26732717e-09 -1.20943797e-09 1.76552084e-09] [ 2.26732717e-09 -1.20943797e-09 -1.76552084e-09] [-2.26732717e-09 -1.20943797e-09 1.76552084e-09] [ 2.26732717e-09 -1.20943797e-09 -1.76552084e-09] [ 2.71891607e-09 1.18436359e-09 3.57037017e-09] [-2.71891607e-09 1.18436359e-09 -3.57037017e-09] [ 2.71891607e-09 1.18436359e-09 3.57037017e-09] [-2.71891607e-09 1.18436359e-09 -3.57037017e-09] [-2.71891607e-09 -1.18436359e-09 -3.57037017e-09] [ 2.71891607e-09 -1.18436359e-09 3.57037017e-09] [-2.71891607e-09 -1.18436359e-09 -3.57037017e-09] [ 2.71891607e-09 -1.18436359e-09 3.57037017e-09] [-2.64176165e-09 -7.76882872e-26 4.66768419e-09] [ 2.64176165e-09 7.77058600e-26 -4.66768419e-09] [-2.64176165e-09 -7.76707144e-26 4.66768419e-09] [ 2.64176165e-09 7.76707144e-26 -4.66768419e-09] [-5.17425024e-10 1.43629010e-25 -9.72495193e-09] [ 5.17425024e-10 -1.43629010e-25 9.72495193e-09] [-5.17425024e-10 1.43629010e-25 -9.72495193e-09] [ 5.17425024e-10 -1.43629010e-25 9.72495193e-09] [-9.22686465e-11 9.72185791e-10 1.04835548e-09] [ 9.22686465e-11 9.72185791e-10 -1.04835548e-09] [-9.22686465e-11 9.72185791e-10 1.04835548e-09] [ 9.22686465e-11 9.72185791e-10 -1.04835548e-09] [ 9.22686465e-11 -9.72185791e-10 -1.04835548e-09] [-9.22686465e-11 -9.72185791e-10 1.04835548e-09] [ 9.22686465e-11 -9.72185791e-10 -1.04835548e-09] [-9.22686465e-11 -9.72185791e-10 1.04835548e-09] [ 1.58249173e-09 3.18141625e-11 4.72032681e-09] [-1.58249173e-09 3.18141625e-11 -4.72032681e-09] [ 1.58249173e-09 3.18141625e-11 4.72032681e-09] [-1.58249173e-09 3.18141625e-11 -4.72032681e-09] [-1.58249173e-09 -3.18141625e-11 -4.72032681e-09] [ 1.58249173e-09 -3.18141625e-11 4.72032681e-09] [-1.58249173e-09 -3.18141625e-11 -4.72032681e-09] [ 1.58249173e-09 -3.18141625e-11 4.72032681e-09] [ 1.27652089e-09 2.00495407e-09 6.67498398e-10] [-1.27652089e-09 2.00495407e-09 -6.67498398e-10] [ 1.27652089e-09 2.00495407e-09 6.67498398e-10] [-1.27652089e-09 2.00495407e-09 -6.67498398e-10] [-1.27652089e-09 -2.00495407e-09 -6.67498398e-10] [ 1.27652089e-09 -2.00495407e-09 6.67498398e-10] [-1.27652089e-09 -2.00495407e-09 -6.67498398e-10] [ 1.27652089e-09 -2.00495407e-09 6.67498398e-10]] stress = [-1.77390362e-10 -8.33641659e-11 2.83972578e-10 -5.92801884e-28 1.45507804e-11 9.75004486e-28] energy per atom = -29.20305112108451 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0