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 14:15:12 -535.690945 24.7111 BFGS: 1 14:15:13 -595.038098 18.0675 BFGS: 2 14:15:13 -617.431987 15.8844 BFGS: 3 14:15:13 -638.566282 12.3722 BFGS: 4 14:15:13 -655.009961 8.0857 BFGS: 5 14:15:13 -663.744490 9.4807 BFGS: 6 14:15:13 -669.883959 3.8794 BFGS: 7 14:15:13 -673.829665 3.8862 BFGS: 8 14:15:13 -677.338448 4.5953 BFGS: 9 14:15:13 -680.543385 5.0838 BFGS: 10 14:15:13 -683.559549 5.4669 BFGS: 11 14:15:13 -686.305825 5.6771 BFGS: 12 14:15:13 -688.778514 5.8154 BFGS: 13 14:15:13 -691.049368 5.7879 BFGS: 14 14:15:13 -693.292403 5.7064 BFGS: 15 14:15:14 -695.558080 5.7044 BFGS: 16 14:15:14 -697.855608 6.0171 BFGS: 17 14:15:14 -700.138398 6.2694 BFGS: 18 14:15:14 -702.413006 6.4954 BFGS: 19 14:15:14 -704.656270 6.6986 BFGS: 20 14:15:14 -706.852095 6.8750 BFGS: 21 14:15:14 -709.016093 7.0591 BFGS: 22 14:15:14 -711.119723 7.2194 BFGS: 23 14:15:14 -713.200652 7.3908 BFGS: 24 14:15:14 -715.239983 7.5598 BFGS: 25 14:15:14 -717.272788 7.7501 BFGS: 26 14:15:14 -719.312954 7.9959 BFGS: 27 14:15:14 -721.376676 8.3178 BFGS: 28 14:15:14 -723.502333 8.8009 BFGS: 29 14:15:14 -725.666528 9.4884 BFGS: 30 14:15:14 -728.294469 10.5805 BFGS: 31 14:15:14 -731.188706 12.0867 BFGS: 32 14:15:14 -734.095519 13.4001 BFGS: 33 14:15:14 -736.849853 12.0623 BFGS: 34 14:15:15 -739.212646 8.5436 BFGS: 35 14:15:15 -741.208888 7.5795 BFGS: 36 14:15:15 -743.045455 6.8507 BFGS: 37 14:15:15 -744.748189 6.7807 BFGS: 38 14:15:15 -746.389694 6.0595 BFGS: 39 14:15:15 -748.024946 6.1482 BFGS: 40 14:15:15 -749.699163 5.9220 BFGS: 41 14:15:15 -751.420206 5.8620 BFGS: 42 14:15:15 -753.113059 5.9890 BFGS: 43 14:15:15 -754.675038 6.4221 BFGS: 44 14:15:15 -757.028280 8.5909 BFGS: 45 14:15:15 -759.354896 11.7329 BFGS: 46 14:15:15 -763.775202 12.9696 BFGS: 47 14:15:15 -769.023621 12.8357 BFGS: 48 14:15:15 -775.345923 12.9900 BFGS: 49 14:15:15 -781.987295 12.1940 BFGS: 50 14:15:16 -786.807366 11.0915 BFGS: 51 14:15:16 -790.623055 9.2240 BFGS: 52 14:15:16 -794.435869 7.9419 BFGS: 53 14:15:16 -798.391706 6.8950 BFGS: 54 14:15:16 -802.329990 8.3932 BFGS: 55 14:15:16 -806.302030 10.0576 BFGS: 56 14:15:16 -810.437672 11.8800 BFGS: 57 14:15:16 -814.901988 13.2668 BFGS: 58 14:15:17 -819.233595 15.7416 BFGS: 59 14:15:17 -822.106852 23.5506 BFGS: 60 14:15:17 -827.916769 23.2001 BFGS: 61 14:15:17 -833.399724 23.7011 BFGS: 62 14:15:17 -838.844145 22.6792 BFGS: 63 14:15:17 -844.314727 21.6110 BFGS: 64 14:15:18 -849.753060 20.3259 BFGS: 65 14:15:18 -854.980222 17.7921 BFGS: 66 14:15:18 -859.722456 15.5746 BFGS: 67 14:15:18 -864.039775 16.9453 BFGS: 68 14:15:18 -868.382854 16.6554 BFGS: 69 14:15:18 -872.669568 17.8833 BFGS: 70 14:15:19 -876.899864 19.0583 BFGS: 71 14:15:19 -880.995356 20.4350 BFGS: 72 14:15:19 -884.826060 21.5490 BFGS: 73 14:15:19 -888.069197 21.6765 BFGS: 74 14:15:19 -890.632565 20.2309 BFGS: 75 14:15:19 -893.020900 18.6139 BFGS: 76 14:15:19 -895.416705 18.4475 BFGS: 77 14:15:19 -897.888635 18.2312 BFGS: 78 14:15:20 -900.378409 17.9788 BFGS: 79 14:15:20 -903.568295 17.6043 BFGS: 80 14:15:20 -906.717785 17.1839 BFGS: 81 14:15:20 -910.743128 16.6531 BFGS: 82 14:15:20 -915.537377 16.1204 BFGS: 83 14:15:20 -920.885270 15.6181 BFGS: 84 14:15:20 -926.704555 15.1618 BFGS: 85 14:15:20 -932.644865 15.2395 BFGS: 86 14:15:20 -938.077316 15.6668 BFGS: 87 14:15:20 -942.903300 18.3299 BFGS: 88 14:15:20 -947.132675 21.1529 BFGS: 89 14:15:20 -950.582616 23.9108 BFGS: 90 14:15:20 -953.523028 22.4319 BFGS: 91 14:15:20 -956.379150 21.7349 BFGS: 92 14:15:20 -959.033793 19.9995 BFGS: 93 14:15:20 -961.640058 18.6327 BFGS: 94 14:15:20 -964.226046 17.1669 BFGS: 95 14:15:20 -966.836077 15.7947 BFGS: 96 14:15:20 -969.463577 14.3457 BFGS: 97 14:15:20 -972.091387 13.8126 BFGS: 98 14:15:20 -974.711159 13.3557 BFGS: 99 14:15:21 -977.322830 12.8738 BFGS: 100 14:15:21 -979.922885 12.3797 BFGS: 101 14:15:21 -982.509840 12.0259 BFGS: 102 14:15:21 -985.077832 12.5514 BFGS: 103 14:15:21 -987.617076 13.0749 BFGS: 104 14:15:21 -990.104635 13.5490 BFGS: 105 14:15:21 -992.507527 13.9235 BFGS: 106 14:15:21 -994.787178 14.1496 BFGS: 107 14:15:21 -996.919610 14.2122 BFGS: 108 14:15:21 -998.923641 14.1828 BFGS: 109 14:15:21 -1000.822103 14.0666 BFGS: 110 14:15:21 -1002.683206 14.3230 BFGS: 111 14:15:21 -1004.508297 15.3307 BFGS: 112 14:15:21 -1006.343347 16.2037 BFGS: 113 14:15:21 -1008.183169 17.6737 BFGS: 114 14:15:21 -1010.032802 19.1921 BFGS: 115 14:15:21 -1011.881846 20.7645 BFGS: 116 14:15:21 -1013.732514 22.4101 BFGS: 117 14:15:21 -1015.579138 24.0567 BFGS: 118 14:15:21 -1017.422737 25.8504 BFGS: 119 14:15:22 -1019.252107 27.4809 BFGS: 120 14:15:22 -1021.074810 29.4268 BFGS: 121 14:15:22 -1022.873403 31.1243 BFGS: 122 14:15:22 -1024.655248 33.0514 BFGS: 123 14:15:22 -1026.405272 34.8455 BFGS: 124 14:15:22 -1028.122520 36.7225 BFGS: 125 14:15:22 -1029.794649 38.5456 BFGS: 126 14:15:22 -1031.415389 40.3000 BFGS: 127 14:15:22 -1032.973133 42.0277 BFGS: 128 14:15:22 -1034.469072 43.5909 BFGS: 129 14:15:22 -1035.894546 45.0109 BFGS: 130 14:15:22 -1037.279745 46.3482 BFGS: 131 14:15:22 -1038.611673 47.4078 BFGS: 132 14:15:22 -1039.933732 48.4380 BFGS: 133 14:15:22 -1041.240035 49.2528 BFGS: 134 14:15:22 -1042.556174 50.0099 BFGS: 135 14:15:22 -1043.878766 50.6882 BFGS: 136 14:15:22 -1045.213890 51.2999 BFGS: 137 14:15:22 -1046.555815 51.9137 BFGS: 138 14:15:22 -1047.898133 52.5068 BFGS: 139 14:15:22 -1049.239658 53.0893 BFGS: 140 14:15:22 -1050.580458 53.6561 BFGS: 141 14:15:23 -1051.919519 54.1977 BFGS: 142 14:15:23 -1053.255245 54.7255 BFGS: 143 14:15:23 -1054.587624 55.2162 BFGS: 144 14:15:23 -1055.913722 55.7008 BFGS: 145 14:15:23 -1057.236640 56.1333 BFGS: 146 14:15:23 -1058.550441 56.5717 BFGS: 147 14:15:23 -1059.863240 56.9518 BFGS: 148 14:15:23 -1061.167333 57.3279 BFGS: 149 14:15:23 -1062.471021 57.6779 BFGS: 150 14:15:23 -1063.770600 57.9847 BFGS: 151 14:15:23 -1065.069062 58.3110 BFGS: 152 14:15:23 -1066.364933 58.5504 BFGS: 153 14:15:23 -1067.659038 58.8746 BFGS: 154 14:15:23 -1068.949252 59.0199 BFGS: 155 14:15:23 -1070.235677 59.3480 BFGS: 156 14:15:23 -1071.515230 59.4287 BFGS: 157 14:15:23 -1072.787054 59.6968 BFGS: 158 14:15:23 -1074.048235 59.7599 BFGS: 159 14:15:23 -1075.296590 59.9408 BFGS: 160 14:15:23 -1076.530982 59.9818 BFGS: 161 14:15:23 -1077.751329 60.0824 BFGS: 162 14:15:23 -1078.954563 60.0993 BFGS: 163 14:15:24 -1080.141895 60.1292 BFGS: 164 14:15:24 -1081.314635 60.1102 BFGS: 165 14:15:24 -1082.476072 60.0890 BFGS: 166 14:15:24 -1083.627409 60.0402 BFGS: 167 14:15:24 -1084.772985 59.9778 BFGS: 168 14:15:24 -1085.909428 59.9056 BFGS: 169 14:15:24 -1087.041620 59.8210 BFGS: 170 14:15:24 -1088.172661 59.7309 BFGS: 171 14:15:24 -1089.304453 59.6394 BFGS: 172 14:15:24 -1090.439025 59.5437 BFGS: 173 14:15:24 -1091.574928 59.4482 BFGS: 174 14:15:24 -1092.710218 59.3456 BFGS: 175 14:15:24 -1093.846036 59.2327 BFGS: 176 14:15:24 -1094.981191 59.1526 BFGS: 177 14:15:24 -1096.113024 59.1590 BFGS: 178 14:15:24 -1097.249930 59.0270 BFGS: 179 14:15:24 -1098.384466 58.9254 BFGS: 180 14:15:24 -1099.519660 58.8304 BFGS: 181 14:15:24 -1100.654291 58.7373 BFGS: 182 14:15:24 -1101.794803 58.6423 BFGS: 183 14:15:24 -1102.941739 58.5599 BFGS: 184 14:15:25 -1104.108660 58.5521 BFGS: 185 14:15:25 -1105.295683 59.0374 BFGS: 186 14:15:25 -1106.529637 59.4393 BFGS: 187 14:15:25 -1107.801199 60.0500 BFGS: 188 14:15:25 -1109.165036 59.0268 BFGS: 189 14:15:25 -1110.594117 59.1796 BFGS: 190 14:15:25 -1112.277165 59.7212 BFGS: 191 14:15:25 -1114.083617 59.8819 BFGS: 192 14:15:25 -1115.486472 59.2862 BFGS: 193 14:15:25 -1117.948676 60.4616 BFGS: 194 14:15:25 -1119.770675 68.6229 BFGS: 195 14:15:25 -1122.673603 66.0285 BFGS: 196 14:15:25 -1125.384740 60.1637 BFGS: 197 14:15:25 -1128.572312 64.6851 BFGS: 198 14:15:25 -1131.453149 65.8382 BFGS: 199 14:15:25 -1134.197318 66.1923 BFGS: 200 14:15:25 -1136.814843 66.3090 BFGS: 201 14:15:25 -1139.331174 66.2742 BFGS: 202 14:15:25 -1141.764701 66.2080 BFGS: 203 14:15:26 -1144.110998 65.9927 BFGS: 204 14:15:26 -1146.358644 65.7375 BFGS: 205 14:15:26 -1148.488691 65.2361 BFGS: 206 14:15:26 -1150.496926 64.7355 BFGS: 207 14:15:26 -1152.382020 63.9462 BFGS: 208 14:15:26 -1154.167115 63.3317 BFGS: 209 14:15:26 -1155.853895 62.3787 BFGS: 210 14:15:26 -1157.476083 61.8048 BFGS: 211 14:15:26 -1159.029840 60.8041 BFGS: 212 14:15:26 -1160.547180 60.2715 BFGS: 213 14:15:26 -1162.021300 59.3700 BFGS: 214 14:15:26 -1163.477014 58.7857 BFGS: 215 14:15:26 -1164.910720 58.0347 BFGS: 216 14:15:26 -1166.338077 57.4167 BFGS: 217 14:15:26 -1167.759713 56.7521 BFGS: 218 14:15:26 -1169.182936 56.1316 BFGS: 219 14:15:26 -1170.607812 55.5007 BFGS: 220 14:15:26 -1172.033610 54.8775 BFGS: 221 14:15:26 -1173.465573 54.2310 BFGS: 222 14:15:27 -1174.898692 53.5756 BFGS: 223 14:15:27 -1176.340256 52.8987 BFGS: 224 14:15:27 -1177.796375 52.2365 BFGS: 225 14:15:27 -1179.283198 51.5381 BFGS: 226 14:15:27 -1180.810829 50.8841 BFGS: 227 14:15:27 -1182.409209 50.1442 BFGS: 228 14:15:27 -1184.113654 49.4987 BFGS: 229 14:15:27 -1185.987736 48.6440 BFGS: 230 14:15:27 -1188.134701 48.0370 BFGS: 231 14:15:27 -1190.696576 46.4549 BFGS: 232 14:15:27 -1192.685691 43.4975 BFGS: 233 14:15:27 -1196.055874 42.9584 BFGS: 234 14:15:27 -1198.467443 42.2061 BFGS: 235 14:15:27 -1200.718342 40.7920 BFGS: 236 14:15:27 -1202.912315 39.9512 BFGS: 237 14:15:27 -1205.091697 39.1213 BFGS: 238 14:15:27 -1207.279265 38.2957 BFGS: 239 14:15:27 -1209.482104 37.4737 BFGS: 240 14:15:28 -1211.708497 36.6533 BFGS: 241 14:15:28 -1213.967022 35.8326 BFGS: 242 14:15:28 -1216.271104 35.0111 BFGS: 243 14:15:28 -1218.642364 34.1860 BFGS: 244 14:15:28 -1221.117555 33.3550 BFGS: 245 14:15:28 -1223.764205 32.5074 BFGS: 246 14:15:28 -1226.668684 31.6281 BFGS: 247 14:15:28 -1229.636545 30.7097 BFGS: 248 14:15:28 -1232.433326 29.7991 BFGS: 249 14:15:28 -1235.157463 28.9254 BFGS: 250 14:15:28 -1237.758245 28.1061 BFGS: 251 14:15:28 -1240.220030 27.3615 BFGS: 252 14:15:28 -1242.527826 26.7096 BFGS: 253 14:15:28 -1244.686910 26.1414 BFGS: 254 14:15:28 -1246.705786 25.6571 BFGS: 255 14:15:28 -1248.600207 25.2395 BFGS: 256 14:15:28 -1250.388100 24.8848 BFGS: 257 14:15:28 -1252.087050 24.5750 BFGS: 258 14:15:28 -1253.714139 24.3085 BFGS: 259 14:15:28 -1255.282916 24.0733 BFGS: 260 14:15:29 -1256.806659 23.8693 BFGS: 261 14:15:29 -1258.293469 23.6882 BFGS: 262 14:15:29 -1259.753640 23.5301 BFGS: 263 14:15:29 -1261.191426 23.3907 BFGS: 264 14:15:29 -1262.615254 23.2696 BFGS: 265 14:15:29 -1264.027065 23.1650 BFGS: 266 14:15:29 -1265.434155 23.0751 BFGS: 267 14:15:29 -1266.837347 23.0008 BFGS: 268 14:15:29 -1268.243107 22.9387 BFGS: 269 14:15:29 -1269.651848 22.8917 BFGS: 270 14:15:29 -1271.069352 22.8551 BFGS: 271 14:15:29 -1272.496162 22.8325 BFGS: 272 14:15:29 -1273.935725 22.8195 BFGS: 273 14:15:29 -1275.388694 22.8197 BFGS: 274 14:15:29 -1276.859052 22.8280 BFGS: 275 14:15:29 -1278.346446 22.8486 BFGS: 276 14:15:29 -1279.853771 22.8760 BFGS: 277 14:15:29 -1281.378986 22.9151 BFGS: 278 14:15:29 -1282.923943 22.9595 BFGS: 279 14:15:30 -1284.485610 23.0170 BFGS: 280 14:15:30 -1286.066992 23.0767 BFGS: 281 14:15:30 -1287.659482 23.1515 BFGS: 282 14:15:30 -1289.269123 23.2278 BFGS: 283 14:15:30 -1290.885995 23.3624 BFGS: 284 14:15:30 -1292.516328 23.8997 BFGS: 285 14:15:30 -1294.150424 24.4686 BFGS: 286 14:15:30 -1295.797802 25.0428 BFGS: 287 14:15:30 -1297.447546 25.6539 BFGS: 288 14:15:30 -1299.109970 26.2643 BFGS: 289 14:15:30 -1300.781322 26.9183 BFGS: 290 14:15:30 -1302.452462 27.5551 BFGS: 291 14:15:30 -1304.134238 28.2425 BFGS: 292 14:15:30 -1305.830287 28.9096 BFGS: 293 14:15:30 -1307.557925 29.6243 BFGS: 294 14:15:30 -1309.274903 30.3002 BFGS: 295 14:15:30 -1310.991980 30.9986 BFGS: 296 14:15:30 -1312.772207 31.7051 BFGS: 297 14:15:31 -1314.520929 32.3626 BFGS: 298 14:15:31 -1316.223870 32.9868 BFGS: 299 14:15:31 -1317.884862 33.5504 BFGS: 300 14:15:31 -1319.498153 34.0391 BFGS: 301 14:15:31 -1321.064303 34.4574 BFGS: 302 14:15:31 -1322.598541 34.7894 BFGS: 303 14:15:31 -1324.101484 35.0570 BFGS: 304 14:15:31 -1325.586339 35.2419 BFGS: 305 14:15:31 -1327.055832 35.3851 BFGS: 306 14:15:31 -1328.518472 35.4526 BFGS: 307 14:15:31 -1329.967242 35.5037 BFGS: 308 14:15:31 -1331.406373 35.4929 BFGS: 309 14:15:31 -1332.825684 35.4765 BFGS: 310 14:15:31 -1334.223829 35.4229 BFGS: 311 14:15:31 -1335.590551 35.3690 BFGS: 312 14:15:31 -1336.924806 35.2996 BFGS: 313 14:15:31 -1338.223638 35.2341 BFGS: 314 14:15:31 -1339.498862 35.1602 BFGS: 315 14:15:31 -1340.758907 35.0855 BFGS: 316 14:15:32 -1342.019009 34.9975 BFGS: 317 14:15:32 -1343.292617 34.8952 BFGS: 318 14:15:32 -1344.590378 34.7618 BFGS: 319 14:15:32 -1345.894412 34.5999 BFGS: 320 14:15:32 -1347.180626 34.4267 BFGS: 321 14:15:32 -1348.433920 34.2611 BFGS: 322 14:15:32 -1349.655175 34.1043 BFGS: 323 14:15:32 -1350.848241 33.9590 BFGS: 324 14:15:32 -1352.020483 33.8174 BFGS: 325 14:15:32 -1353.176003 33.6777 BFGS: 326 14:15:32 -1354.317577 33.5338 BFGS: 327 14:15:32 -1355.444751 33.3870 BFGS: 328 14:15:32 -1356.557903 33.2373 BFGS: 329 14:15:32 -1357.656716 33.0869 BFGS: 330 14:15:32 -1358.742647 32.9369 BFGS: 331 14:15:32 -1359.816558 32.7873 BFGS: 332 14:15:32 -1360.880742 32.6379 BFGS: 333 14:15:32 -1361.935742 32.4880 BFGS: 334 14:15:32 -1362.983773 32.3400 BFGS: 335 14:15:33 -1364.025329 32.1871 BFGS: 336 14:15:33 -1365.061402 32.0376 BFGS: 337 14:15:33 -1366.093401 31.8837 BFGS: 338 14:15:33 -1367.122174 31.7303 BFGS: 339 14:15:33 -1368.148115 31.5737 BFGS: 340 14:15:33 -1369.171940 31.4182 BFGS: 341 14:15:33 -1370.193732 31.2601 BFGS: 342 14:15:33 -1371.213334 31.1030 BFGS: 343 14:15:33 -1372.231145 30.9451 BFGS: 344 14:15:33 -1373.246479 30.7898 BFGS: 345 14:15:33 -1374.258227 30.6328 BFGS: 346 14:15:33 -1375.264001 30.4801 BFGS: 347 14:15:33 -1376.258282 30.3308 BFGS: 348 14:15:33 -1377.220670 30.2059 BFGS: 349 14:15:33 -1378.264560 30.0457 BFGS: 350 14:15:33 -1379.283921 29.8867 BFGS: 351 14:15:33 -1380.301722 29.7268 BFGS: 352 14:15:33 -1381.319896 29.5628 BFGS: 353 14:15:33 -1382.338332 29.3959 BFGS: 354 14:15:34 -1383.357315 29.2268 BFGS: 355 14:15:34 -1384.375767 29.0507 BFGS: 356 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21.6865 BFGS: 1079 14:16:57 -2009.647054 21.9048 BFGS: 1080 14:16:57 -2010.105692 22.1226 BFGS: 1081 14:16:57 -2010.569340 22.3292 BFGS: 1082 14:16:57 -2011.035766 22.5345 BFGS: 1083 14:16:57 -2011.506864 22.7305 BFGS: 1084 14:16:58 -2011.980864 22.9241 BFGS: 1085 14:16:58 -2012.459898 23.1097 BFGS: 1086 14:16:58 -2012.941066 23.2934 BFGS: 1087 14:16:58 -2013.426815 23.4707 BFGS: 1088 14:16:58 -2013.913452 23.6463 BFGS: 1089 14:16:58 -2014.404786 23.8118 BFGS: 1090 14:16:58 -2014.899663 23.9777 BFGS: 1091 14:16:58 -2015.396725 24.1381 BFGS: 1092 14:16:59 -2015.895298 24.2974 BFGS: 1093 14:16:59 -2016.397586 24.4499 BFGS: 1094 14:16:59 -2016.902414 24.6011 BFGS: 1095 14:16:59 -2017.410383 24.7471 BFGS: 1096 14:16:59 -2017.920384 24.8936 BFGS: 1097 14:16:59 -2018.433302 25.0346 BFGS: 1098 14:16:59 -2018.948292 25.1734 BFGS: 1099 14:17:00 -2019.465758 25.3082 BFGS: 1100 14:17:00 -2019.985237 25.4417 BFGS: 1101 14:17:00 -2020.506692 25.5731 BFGS: 1102 14:17:00 -2021.029962 25.7013 BFGS: 1103 14:17:00 -2021.555260 25.8272 BFGS: 1104 14:17:00 -2022.082095 25.9544 BFGS: 1105 14:17:00 -2022.610442 26.0755 BFGS: 1106 14:17:00 -2023.139260 26.1976 BFGS: 1107 14:17:01 -2023.669119 26.3169 BFGS: 1108 14:17:01 -2024.201010 26.4377 BFGS: 1109 14:17:01 -2024.736399 26.5510 BFGS: 1110 14:17:01 -2025.275337 26.6655 BFGS: 1111 14:17:01 -2025.817638 26.7764 BFGS: 1112 14:17:01 -2026.363592 26.8856 BFGS: 1113 14:17:01 -2026.914288 26.9912 BFGS: 1114 14:17:02 -2027.470993 27.0936 BFGS: 1115 14:17:02 -2028.034181 27.1964 BFGS: 1116 14:17:02 -2028.603668 27.2927 BFGS: 1117 14:17:02 -2029.179863 27.3855 BFGS: 1118 14:17:02 -2029.763603 27.4749 BFGS: 1119 14:17:02 -2030.356104 27.5600 BFGS: 1120 14:17:02 -2030.957325 27.6408 BFGS: 1121 14:17:02 -2031.567633 27.7172 BFGS: 1122 14:17:03 -2032.188379 27.7877 BFGS: 1123 14:17:03 -2032.820090 27.8544 BFGS: 1124 14:17:03 -2033.464926 27.9171 BFGS: 1125 14:17:03 -2034.124087 27.9719 BFGS: 1126 14:17:03 -2034.796106 28.0214 BFGS: 1127 14:17:03 -2035.481408 28.0667 BFGS: 1128 14:17:03 -2036.180834 28.1045 BFGS: 1129 14:17:04 -2036.895179 28.1359 BFGS: 1130 14:17:04 -2037.624859 28.1599 BFGS: 1131 14:17:04 -2038.369347 28.1782 BFGS: 1132 14:17:04 -2039.130762 28.1879 BFGS: 1133 14:17:04 -2039.909390 28.1928 BFGS: 1134 14:17:04 -2040.705745 28.1916 BFGS: 1135 14:17:04 -2041.520164 28.1838 BFGS: 1136 14:17:05 -2042.353894 28.1670 BFGS: 1137 14:17:05 -2043.204677 28.1506 BFGS: 1138 14:17:05 -2044.077211 28.1193 BFGS: 1139 14:17:05 -2044.969632 28.0870 BFGS: 1140 14:17:05 -2045.884131 28.0476 BFGS: 1141 14:17:05 -2046.817786 28.0019 BFGS: 1142 14:17:05 -2047.758315 27.9510 BFGS: 1143 14:17:05 -2048.716635 27.8955 BFGS: 1144 14:17:06 -2049.677844 27.8357 BFGS: 1145 14:17:06 -2050.657786 27.7735 BFGS: 1146 14:17:06 -2051.634374 27.7054 BFGS: 1147 14:17:06 -2052.616564 27.6365 BFGS: 1148 14:17:06 -2053.610346 27.5614 BFGS: 1149 14:17:06 -2054.598724 27.4847 BFGS: 1150 14:17:06 -2055.585908 27.4061 BFGS: 1151 14:17:07 -2056.569761 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BFGS: 2745 14:23:43 -2778.253848 0.0869 BFGS: 2746 14:23:44 -2778.253851 0.0873 BFGS: 2747 14:23:44 -2778.253859 0.0878 BFGS: 2748 14:23:44 -2778.253878 0.0891 BFGS: 2749 14:23:44 -2778.253929 0.0921 BFGS: 2750 14:23:44 -2778.254064 0.0973 BFGS: 2751 14:23:45 -2778.254425 0.1146 BFGS: 2752 14:23:45 -2778.255414 0.1928 BFGS: 2753 14:23:45 -2778.258459 0.3433 BFGS: 2754 14:23:45 -2778.262078 0.4644 BFGS: 2755 14:23:46 -2778.266088 0.5736 BFGS: 2756 14:23:46 -2778.270450 0.6718 BFGS: 2757 14:23:46 -2778.275101 0.7637 BFGS: 2758 14:23:46 -2778.280082 0.8506 BFGS: 2759 14:23:46 -2778.285286 0.9307 BFGS: 2760 14:23:47 -2778.290605 1.0077 BFGS: 2761 14:23:47 -2778.296086 1.0807 BFGS: 2762 14:23:47 -2778.301872 1.1515 BFGS: 2763 14:23:47 -2778.307659 1.2191 BFGS: 2764 14:23:47 -2778.313789 1.2842 BFGS: 2765 14:23:48 -2778.320141 1.3356 BFGS: 2766 14:23:48 -2778.326838 1.4008 BFGS: 2767 14:23:48 -2778.333653 1.4581 BFGS: 2768 14:23:48 -2778.340568 1.5092 BFGS: 2769 14:23:49 -2778.347950 1.5585 BFGS: 2770 14:23:49 -2778.355514 1.6088 BFGS: 2771 14:23:49 -2778.363290 1.6570 BFGS: 2772 14:23:49 -2778.371419 1.7034 BFGS: 2773 14:23:49 -2778.379969 1.7494 BFGS: 2774 14:23:50 -2778.388726 1.7935 BFGS: 2775 14:23:50 -2778.398055 1.8371 BFGS: 2776 14:23:50 -2778.408133 1.8792 BFGS: 2777 14:23:50 -2778.418345 1.9180 BFGS: 2778 14:23:51 -2778.428923 1.9561 BFGS: 2779 14:23:51 -2778.440002 1.9942 BFGS: 2780 14:23:51 -2778.451618 2.0326 BFGS: 2781 14:23:51 -2778.463753 2.0688 BFGS: 2782 14:23:52 -2778.476624 2.1043 BFGS: 2783 14:23:52 -2778.490802 2.1456 BFGS: 2784 14:23:52 -2778.506087 2.1751 BFGS: 2785 14:23:52 -2778.521138 2.1884 BFGS: 2786 14:23:53 -2778.537677 2.2153 BFGS: 2787 14:23:53 -2778.555316 2.2430 BFGS: 2788 14:23:53 -2778.574059 2.2718 BFGS: 2789 14:23:53 -2778.593979 2.2996 BFGS: 2790 14:23:54 -2778.615162 2.3282 BFGS: 2791 14:23:54 -2778.638035 2.3639 BFGS: 2792 14:23:54 -2778.662586 2.3855 BFGS: 2793 14:23:54 -2778.688793 2.4067 BFGS: 2794 14:23:55 -2778.716521 2.4260 BFGS: 2795 14:23:55 -2778.745943 2.4440 BFGS: 2796 14:23:55 -2778.777016 2.4609 BFGS: 2797 14:23:55 -2778.809668 2.4757 BFGS: 2798 14:23:56 -2778.843830 2.4897 BFGS: 2799 14:23:56 -2778.880200 2.5014 BFGS: 2800 14:23:56 -2778.918001 2.5145 BFGS: 2801 14:23:56 -2778.958076 2.5233 BFGS: 2802 14:23:57 -2778.999525 2.5358 BFGS: 2803 14:23:57 -2779.044006 2.5385 BFGS: 2804 14:23:57 -2779.087053 2.5687 BFGS: 2805 14:23:57 -2779.131986 2.5883 BFGS: 2806 14:23:57 -2779.188981 2.5710 BFGS: 2807 14:23:58 -2779.244782 2.5577 BFGS: 2808 14:23:58 -2779.300850 2.5746 BFGS: 2809 14:23:58 -2779.361270 2.5719 BFGS: 2810 14:23:58 -2779.418795 2.5428 BFGS: 2811 14:23:58 -2779.487798 2.5487 BFGS: 2812 14:23:58 -2779.555939 2.5527 BFGS: 2813 14:23:59 -2779.615531 2.5653 BFGS: 2814 14:23:59 -2779.696412 2.5588 BFGS: 2815 14:23:59 -2779.774134 2.5578 BFGS: 2816 14:23:59 -2779.866292 2.5293 BFGS: 2817 14:24:00 -2779.957058 2.5079 BFGS: 2818 14:24:00 -2780.042159 2.4827 BFGS: 2819 14:24:00 -2780.148549 2.5091 BFGS: 2820 14:24:00 -2780.250399 2.5218 BFGS: 2821 14:24:01 -2780.351483 2.5368 BFGS: 2822 14:24:01 -2780.431320 2.6018 BFGS: 2823 14:24:01 -2780.573217 2.5051 BFGS: 2824 14:24:01 -2780.694445 2.4577 BFGS: 2825 14:24:02 -2780.815978 2.4130 BFGS: 2826 14:24:02 -2780.934420 2.3589 BFGS: 2827 14:24:02 -2781.017706 2.5145 BFGS: 2828 14:24:02 -2781.135284 2.5368 BFGS: 2829 14:24:03 -2781.258109 2.6128 BFGS: 2830 14:24:03 -2781.382046 2.6923 BFGS: 2831 14:24:03 -2781.512385 2.7518 BFGS: 2832 14:24:03 -2781.649439 2.8033 BFGS: 2833 14:24:03 -2781.797301 2.8407 BFGS: 2834 14:24:04 -2781.958032 2.8558 BFGS: 2835 14:24:04 -2782.131659 2.8588 BFGS: 2836 14:24:04 -2782.318377 2.8577 BFGS: 2837 14:24:04 -2782.519746 2.8357 BFGS: 2838 14:24:05 -2782.732844 2.8229 BFGS: 2839 14:24:05 -2782.961504 2.7833 BFGS: 2840 14:24:05 -2783.200900 2.7668 BFGS: 2841 14:24:05 -2783.456182 2.6781 BFGS: 2842 14:24:06 -2783.711029 2.6035 BFGS: 2843 14:24:06 -2783.966677 2.3841 BFGS: 2844 14:24:06 -2784.290804 2.2813 BFGS: 2845 14:24:06 -2784.604233 2.1960 BFGS: 2846 14:24:07 -2784.916582 2.1149 BFGS: 2847 14:24:07 -2785.225012 2.0466 BFGS: 2848 14:24:07 -2785.529036 2.1140 BFGS: 2849 14:24:07 -2785.824849 2.1698 BFGS: 2850 14:24:08 -2786.112483 2.2218 BFGS: 2851 14:24:08 -2786.390825 2.2657 BFGS: 2852 14:24:08 -2786.658011 2.3002 BFGS: 2853 14:24:09 -2786.910960 2.3267 BFGS: 2854 14:24:09 -2787.151716 2.3431 BFGS: 2855 14:24:09 -2787.381844 2.4769 BFGS: 2856 14:24:09 -2787.600189 2.6787 BFGS: 2857 14:24:10 -2787.807332 2.8736 BFGS: 2858 14:24:10 -2788.003509 3.0561 BFGS: 2859 14:24:10 -2788.190228 3.2309 BFGS: 2860 14:24:10 -2788.366573 3.3959 BFGS: 2861 14:24:11 -2788.534121 3.5540 BFGS: 2862 14:24:11 -2788.692271 3.7004 BFGS: 2863 14:24:11 -2788.843004 3.8448 BFGS: 2864 14:24:11 -2788.986640 3.9737 BFGS: 2865 14:24:12 -2789.123623 4.1056 BFGS: 2866 14:24:12 -2789.253625 4.2228 BFGS: 2867 14:24:12 -2789.377951 4.3382 BFGS: 2868 14:24:12 -2789.496474 4.4422 BFGS: 2869 14:24:13 -2789.610608 4.5501 BFGS: 2870 14:24:13 -2789.718833 4.6382 BFGS: 2871 14:24:13 -2789.823781 4.7316 BFGS: 2872 14:24:14 -2789.923063 4.8084 BFGS: 2873 14:24:14 -2790.019061 4.8963 BFGS: 2874 14:24:14 -2790.110555 4.9533 BFGS: 2875 14:24:14 -2790.199906 5.0293 BFGS: 2876 14:24:14 -2790.285765 5.0748 BFGS: 2877 14:24:15 -2790.369696 5.1365 BFGS: 2878 14:24:15 -2790.450042 5.1633 BFGS: 2879 14:24:15 -2790.529455 5.2116 BFGS: 2880 14:24:15 -2790.605868 5.2282 BFGS: 2881 14:24:16 -2790.681766 5.2596 BFGS: 2882 14:24:16 -2790.755701 5.2600 BFGS: 2883 14:24:16 -2790.829592 5.2779 BFGS: 2884 14:24:16 -2790.901849 5.2638 BFGS: 2885 14:24:17 -2790.974193 5.2592 BFGS: 2886 14:24:17 -2791.045295 5.2325 BFGS: 2887 14:24:17 -2791.117077 5.2083 BFGS: 2888 14:24:17 -2791.188181 5.1623 BFGS: 2889 14:24:17 -2791.259984 5.1180 BFGS: 2890 14:24:18 -2791.331311 5.0543 BFGS: 2891 14:24:18 -2791.403204 4.9888 BFGS: 2892 14:24:18 -2791.475064 4.8998 BFGS: 2893 14:24:18 -2791.546963 4.8121 BFGS: 2894 14:24:19 -2791.619149 4.7074 BFGS: 2895 14:24:19 -2791.691357 4.5948 BFGS: 2896 14:24:19 -2791.763280 4.4625 BFGS: 2897 14:24:19 -2791.835171 4.3352 BFGS: 2898 14:24:20 -2791.906947 4.1766 BFGS: 2899 14:24:20 -2791.978298 4.0282 BFGS: 2900 14:24:20 -2792.049035 3.8480 BFGS: 2901 14:24:20 -2792.118502 3.6880 BFGS: 2902 14:24:21 -2792.187052 3.4872 BFGS: 2903 14:24:21 -2792.254596 3.3188 BFGS: 2904 14:24:21 -2792.320607 3.1264 BFGS: 2905 14:24:21 -2792.385820 2.9887 BFGS: 2906 14:24:22 -2792.449978 2.8496 BFGS: 2907 14:24:22 -2792.513867 2.7120 BFGS: 2908 14:24:22 -2792.577381 2.5747 BFGS: 2909 14:24:23 -2792.640993 2.4412 BFGS: 2910 14:24:23 -2792.704670 2.3081 BFGS: 2911 14:24:23 -2792.768544 2.1776 BFGS: 2912 14:24:24 -2792.832307 2.0463 BFGS: 2913 14:24:24 -2792.896922 1.9097 BFGS: 2914 14:24:24 -2792.961553 1.7715 BFGS: 2915 14:24:24 -2793.026916 1.6281 BFGS: 2916 14:24:25 -2793.092658 1.6336 BFGS: 2917 14:24:25 -2793.158385 1.7179 BFGS: 2918 14:24:25 -2793.225216 1.7928 BFGS: 2919 14:24:26 -2793.291444 1.8694 BFGS: 2920 14:24:26 -2793.359050 1.9427 BFGS: 2921 14:24:26 -2793.427457 2.0173 BFGS: 2922 14:24:26 -2793.496738 2.0910 BFGS: 2923 14:24:27 -2793.567272 2.1643 BFGS: 2924 14:24:27 -2793.638244 2.2365 BFGS: 2925 14:24:27 -2793.710722 2.3033 BFGS: 2926 14:24:27 -2793.783720 2.3717 BFGS: 2927 14:24:28 -2793.858749 2.4337 BFGS: 2928 14:24:28 -2793.933894 2.4953 BFGS: 2929 14:24:28 -2794.011702 2.8633 BFGS: 2930 14:24:28 -2794.091055 3.2667 BFGS: 2931 14:24:28 -2794.172766 3.7533 BFGS: 2932 14:24:28 -2794.258608 4.2578 BFGS: 2933 14:24:29 -2794.335073 4.8284 BFGS: 2934 14:24:29 -2794.408729 5.3563 BFGS: 2935 14:24:29 -2794.466396 5.8315 BFGS: 2936 14:24:29 -2794.525460 6.3316 BFGS: 2937 14:24:29 -2794.585971 6.7105 BFGS: 2938 14:24:29 -2794.646721 7.1281 BFGS: 2939 14:24:29 -2794.726972 7.4478 BFGS: 2940 14:24:30 -2794.808492 7.7371 BFGS: 2941 14:24:30 -2794.926420 7.9811 BFGS: 2942 14:24:30 -2795.048552 8.1615 BFGS: 2943 14:24:30 -2795.217749 8.3258 BFGS: 2944 14:24:30 -2795.403825 8.4079 BFGS: 2945 14:24:30 -2795.642361 8.4641 BFGS: 2946 14:24:30 -2795.912369 8.4368 BFGS: 2947 14:24:30 -2796.235454 8.3542 BFGS: 2948 14:24:30 -2796.569875 8.1905 BFGS: 2949 14:24:31 -2796.920864 7.9850 BFGS: 2950 14:24:31 -2797.289421 7.7049 BFGS: 2951 14:24:31 -2797.670521 7.4000 BFGS: 2952 14:24:31 -2798.075029 6.9909 BFGS: 2953 14:24:31 -2798.491040 6.6001 BFGS: 2954 14:24:31 -2798.926133 6.0557 BFGS: 2955 14:24:31 -2799.370410 5.5776 BFGS: 2956 14:24:31 -2799.792009 4.9653 BFGS: 2957 14:24:31 -2800.177117 4.4906 BFGS: 2958 14:24:32 -2800.538284 4.3373 BFGS: 2959 14:24:32 -2800.841440 4.0916 BFGS: 2960 14:24:32 -2801.139031 3.9218 BFGS: 2961 14:24:32 -2801.385313 3.7194 BFGS: 2962 14:24:32 -2801.616006 3.5391 BFGS: 2963 14:24:32 -2801.813499 3.3634 BFGS: 2964 14:24:32 -2801.992298 3.1878 BFGS: 2965 14:24:32 -2802.146440 3.0262 BFGS: 2966 14:24:32 -2802.283003 2.8539 BFGS: 2967 14:24:33 -2802.399371 2.7017 BFGS: 2968 14:24:33 -2802.499212 2.7222 BFGS: 2969 14:24:33 -2802.583738 2.7175 BFGS: 2970 14:24:33 -2802.653007 2.7427 BFGS: 2971 14:24:33 -2802.710540 2.7211 BFGS: 2972 14:24:33 -2802.754653 2.7432 BFGS: 2973 14:24:33 -2802.793133 2.6953 BFGS: 2974 14:24:33 -2802.824424 2.6862 BFGS: 2975 14:24:33 -2802.863476 2.6368 BFGS: 2976 14:24:33 -2802.916476 2.5060 BFGS: 2977 14:24:34 -2803.002248 2.3356 BFGS: 2978 14:24:34 -2803.121302 1.9700 BFGS: 2979 14:24:34 -2803.258157 1.5076 BFGS: 2980 14:24:34 -2803.349512 1.0227 BFGS: 2981 14:24:34 -2803.385058 0.8006 BFGS: 2982 14:24:34 -2803.409907 0.4525 BFGS: 2983 14:24:34 -2803.421302 0.3016 BFGS: 2984 14:24:34 -2803.427267 0.3143 BFGS: 2985 14:24:34 -2803.431897 0.2750 BFGS: 2986 14:24:35 -2803.436334 0.2306 BFGS: 2987 14:24:35 -2803.443396 0.1722 BFGS: 2988 14:24:35 -2803.454748 0.4152 BFGS: 2989 14:24:35 -2803.464161 0.6286 BFGS: 2990 14:24:35 -2803.473033 0.5375 BFGS: 2991 14:24:35 -2803.481792 0.3039 BFGS: 2992 14:24:35 -2803.487259 0.2129 BFGS: 2993 14:24:35 -2803.491213 0.1287 BFGS: 2994 14:24:35 -2803.492380 0.0767 BFGS: 2995 14:24:36 -2803.492776 0.0528 BFGS: 2996 14:24:36 -2803.492832 0.0376 BFGS: 2997 14:24:36 -2803.492877 0.0157 BFGS: 2998 14:24:36 -2803.492894 0.0107 BFGS: 2999 14:24:36 -2803.492901 0.0111 BFGS: 3000 14:24:36 -2803.492905 0.0091 BFGS: 3001 14:24:36 -2803.492906 0.0068 BFGS: 3002 14:24:36 -2803.492907 0.0043 BFGS: 3003 14:24:36 -2803.492907 0.0022 BFGS: 3004 14:24:36 -2803.492908 0.0009 BFGS: 3005 14:24:37 -2803.492908 0.0005 BFGS: 3006 14:24:37 -2803.492908 0.0003 BFGS: 3007 14:24:37 -2803.492908 0.0001 BFGS: 3008 14:24:37 -2803.492908 0.0001 BFGS: 3009 14:24:37 -2803.492908 0.0000 BFGS: 3010 14:24:37 -2803.492908 0.0000 BFGS: 3011 14:24:37 -2803.492908 0.0000 BFGS: 3012 14:24:37 -2803.492908 0.0000 BFGS: 3013 14:24:37 -2803.492908 0.0000 BFGS: 3014 14:24:38 -2803.492908 0.0000 BFGS: 3015 14:24:38 -2803.492908 0.0000 BFGS: 3016 14:24:38 -2803.492908 0.0000 BFGS: 3017 14:24:38 -2803.492908 0.0000 BFGS: 3018 14:24:38 -2803.492908 0.0000 BFGS: 3019 14:24:38 -2803.492908 0.0000 BFGS: 3020 14:24:38 -2803.492908 0.0000 BFGS: 3021 14:24:38 -2803.492908 0.0000 BFGS: 3022 14:24:38 -2803.492908 0.0000 BFGS: 3023 14:24:38 -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