element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI108_71_egkl2n2o_hlno Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.3344', '1.3363726', '0.52776538', '0.28813351', '0.25009714', '0.65337261', '0.70188128', '0.67655793', '0.22705716', '0.20681202', '0.71781097', '0.65583024', '0.40882094', '0.10381604', '0.29895378', '0.083541868', '0.090985543', '0.17961002', '0.25077624', '0.74891487', '0.61416299', '0.67630327', '0.70199044', '0.67522333', '0.79350697'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.28813351 0. 0. ] [0. 0.25009714 0. ] [0.25 0.25 0.25 ] [0. 0.70188128 0.67655793] [0.71781097 0.65583024 0. ] [0.40882094 0.10381604 0. ] [0.59098554 0.67961002 0.75077624] [0.24891487 0.11416299 0.17630327] [0. 0.65337261 0.5 ] [0. 0.22705716 0.20681202] [0.29895378 0.08354187 0. ] [0.20199044 0.17522333 0.29350697]] spacegroup = 71 cell = [[14.3344, 0, 0], [0, 19.1561, 0], [0, 0, 7.5652]] ========================================= Step Time Energy fmax BFGS: 0 18:24:53 -429.000059 24.310848 BFGS: 1 18:24:55 -463.957341 21.060520 BFGS: 2 18:24:56 -500.256552 19.240794 BFGS: 3 18:24:59 -537.727165 16.636137 BFGS: 4 18:25:00 -573.523606 16.518306 BFGS: 5 18:25:01 -609.396695 13.062070 BFGS: 6 18:25:03 -636.270695 13.528346 BFGS: 7 18:25:05 -658.987004 9.572604 BFGS: 8 18:25:07 -674.191658 8.535685 BFGS: 9 18:25:09 -686.433649 6.181031 BFGS: 10 18:25:11 -696.503281 4.667794 BFGS: 11 18:25:12 -702.333529 3.673607 BFGS: 12 18:25:13 -706.195275 2.645223 BFGS: 13 18:25:14 -708.297931 3.364848 BFGS: 14 18:25:15 -709.713975 3.754790 BFGS: 15 18:25:16 -711.068754 4.117607 BFGS: 16 18:25:17 -712.477477 4.458893 BFGS: 17 18:25:18 -714.899999 4.545302 BFGS: 18 18:25:19 -717.309367 4.660597 BFGS: 19 18:25:20 -719.816146 4.811417 BFGS: 20 18:25:21 -722.573265 5.004014 BFGS: 21 18:25:22 -725.795192 5.247711 BFGS: 22 18:25:22 -729.757607 5.541214 BFGS: 23 18:25:23 -734.707959 5.853354 BFGS: 24 18:25:23 -740.354533 6.021162 BFGS: 25 18:25:24 -744.752319 5.746225 BFGS: 26 18:25:25 -747.329542 5.943343 BFGS: 27 18:25:26 -749.804987 7.412306 BFGS: 28 18:25:28 -752.248539 7.981324 BFGS: 29 18:25:29 -754.632129 8.344930 BFGS: 30 18:25:31 -756.978797 8.565855 BFGS: 31 18:25:32 -759.292302 8.694511 BFGS: 32 18:25:32 -761.573426 8.758703 BFGS: 33 18:25:34 -763.823483 8.778693 BFGS: 34 18:25:36 -766.044068 8.770643 BFGS: 35 18:25:37 -768.237806 8.743960 BFGS: 36 18:25:40 -770.409043 8.708826 BFGS: 37 18:25:41 -772.563543 8.671323 BFGS: 38 18:25:42 -774.711543 8.640137 BFGS: 39 18:25:44 -776.854333 8.609197 BFGS: 40 18:25:46 -778.996899 8.581186 BFGS: 41 18:25:47 -781.164090 8.527587 BFGS: 42 18:25:50 -783.398306 8.461658 BFGS: 43 18:25:52 -785.816745 8.332380 BFGS: 44 18:25:55 -788.675417 8.018744 BFGS: 45 18:25:58 -792.143347 7.479787 BFGS: 46 18:26:00 -796.061420 7.128161 BFGS: 47 18:26:03 -798.810308 6.486789 BFGS: 48 18:26:05 -800.904050 5.344645 BFGS: 49 18:26:06 -802.924684 4.982288 BFGS: 50 18:26:08 -804.911213 5.025385 BFGS: 51 18:26:09 -806.888584 5.059166 BFGS: 52 18:26:11 -808.874478 5.083013 BFGS: 53 18:26:13 -810.873709 5.102090 BFGS: 54 18:26:15 -812.892108 5.116535 BFGS: 55 18:26:17 -814.930022 5.132255 BFGS: 56 18:26:20 -816.979294 5.143913 BFGS: 57 18:26:22 -819.029412 5.148593 BFGS: 58 18:26:23 -821.077775 5.148546 BFGS: 59 18:26:24 -823.122063 5.146105 BFGS: 60 18:26:25 -825.162274 5.181693 BFGS: 61 18:26:26 -827.195873 5.264274 BFGS: 62 18:26:27 -829.222104 5.352364 BFGS: 63 18:26:28 -831.239936 5.445951 BFGS: 64 18:26:29 -833.249171 5.544059 BFGS: 65 18:26:30 -835.246988 5.924004 BFGS: 66 18:26:32 -837.236833 6.613845 BFGS: 67 18:26:34 -839.217143 7.342906 BFGS: 68 18:26:36 -841.190756 8.116780 BFGS: 69 18:26:39 -843.155513 8.935112 BFGS: 70 18:26:41 -845.117111 9.808089 BFGS: 71 18:26:44 -847.073800 10.730005 BFGS: 72 18:26:45 -849.027833 11.718107 BFGS: 73 18:26:47 -850.980459 12.757836 BFGS: 74 18:26:48 -852.935752 13.881276 BFGS: 75 18:26:50 -854.891233 15.059583 BFGS: 76 18:26:51 -856.846006 16.338501 BFGS: 77 18:26:53 -858.799584 17.655259 BFGS: 78 18:26:55 -860.748542 19.110506 BFGS: 79 18:26:55 -862.691767 20.559502 BFGS: 80 18:26:57 -864.623961 22.187775 BFGS: 81 18:27:00 -866.540457 23.767079 BFGS: 82 18:27:03 -868.429866 25.515092 BFGS: 83 18:27:05 -870.285544 27.181065 BFGS: 84 18:27:07 -872.096530 28.971416 BFGS: 85 18:27:09 -873.844546 30.626281 BFGS: 86 18:27:10 -875.522080 32.336006 BFGS: 87 18:27:12 -877.119177 33.841655 BFGS: 88 18:27:13 -878.644891 35.358102 BFGS: 89 18:27:15 -880.101604 36.629799 BFGS: 90 18:27:17 -881.517867 37.919929 BFGS: 91 18:27:18 -882.900029 38.999659 BFGS: 92 18:27:19 -884.281171 40.110877 BFGS: 93 18:27:21 -885.660906 41.101041 BFGS: 94 18:27:24 -887.058938 42.103220 BFGS: 95 18:27:26 -888.466543 43.076991 BFGS: 96 18:27:27 -889.873390 44.046016 BFGS: 97 18:27:29 -891.278929 44.977109 BFGS: 98 18:27:31 -892.683914 45.878421 BFGS: 99 18:27:33 -894.089542 46.731571 BFGS: 100 18:27:36 -895.498101 47.550790 BFGS: 101 18:27:38 -896.911898 48.335400 BFGS: 102 18:27:40 -898.331107 49.090045 BFGS: 103 18:27:43 -899.754281 49.826695 BFGS: 104 18:27:45 -901.226429 50.323584 BFGS: 105 18:27:47 -902.841520 51.028908 BFGS: 106 18:27:50 -904.886033 51.149301 BFGS: 107 18:27:52 -907.576914 52.448573 BFGS: 108 18:27:53 -910.048887 52.544724 BFGS: 109 18:27:54 -912.756126 53.307818 BFGS: 110 18:27:56 -918.286914 49.577915 BFGS: 111 18:27:57 -923.301306 46.116589 BFGS: 112 18:27:59 -925.896572 43.358899 BFGS: 113 18:27:59 -927.244483 42.297550 BFGS: 114 18:28:00 -928.510441 41.658555 BFGS: 115 18:28:01 -929.740975 41.341819 BFGS: 116 18:28:02 -931.001235 41.012781 BFGS: 117 18:28:04 -932.262511 40.777161 BFGS: 118 18:28:05 -933.537616 40.529366 BFGS: 119 18:28:07 -935.073133 40.535171 BFGS: 120 18:28:10 -937.012764 40.489851 BFGS: 121 18:28:13 -939.078490 40.076782 BFGS: 122 18:28:15 -941.141355 39.625776 BFGS: 123 18:28:18 -943.432893 39.444122 BFGS: 124 18:28:20 -946.333357 38.740522 BFGS: 125 18:28:22 -948.627020 36.572530 BFGS: 126 18:28:23 -953.227900 36.461725 BFGS: 127 18:28:26 -959.477480 36.211228 BFGS: 128 18:28:29 -968.320855 35.914098 BFGS: 129 18:28:31 -979.105178 35.517962 BFGS: 130 18:28:32 -991.658264 35.023337 BFGS: 131 18:28:34 -1006.057901 34.438588 BFGS: 132 18:28:36 -1022.331410 33.787530 BFGS: 133 18:28:38 -1041.000620 35.463121 BFGS: 134 18:28:42 -1052.576322 37.243314 BFGS: 135 18:28:45 -1072.049908 40.209241 BFGS: 136 18:28:47 -1091.041506 43.197753 BFGS: 137 18:28:49 -1106.962211 46.223769 BFGS: 138 18:28:52 -1118.700490 49.464407 BFGS: 139 18:28:55 -1127.998880 52.979541 BFGS: 140 18:28:58 -1136.446798 56.787173 BFGS: 141 18:29:02 -1144.643740 60.903604 BFGS: 142 18:29:05 -1152.800677 65.353241 BFGS: 143 18:29:06 -1160.832638 70.107912 BFGS: 144 18:29:09 -1168.540927 75.053998 BFGS: 145 18:29:13 -1175.841068 80.059484 BFGS: 146 18:29:17 -1182.844827 85.048693 BFGS: 147 18:29:20 -1189.721099 90.006861 BFGS: 148 18:29:23 -1196.571518 94.909170 BFGS: 149 18:29:25 -1203.423930 99.693836 BFGS: 150 18:29:27 -1210.164008 104.184245 BFGS: 151 18:29:30 -1216.723812 108.240948 BFGS: 152 18:29:32 -1223.059207 111.757267 BFGS: 153 18:29:34 -1229.114694 114.620143 BFGS: 154 18:29:36 -1234.859040 116.783380 BFGS: 155 18:29:38 -1240.240903 118.176729 BFGS: 156 18:29:41 -1245.265191 118.853577 BFGS: 157 18:29:42 -1249.893390 118.855727 BFGS: 158 18:29:44 -1254.192672 118.174951 BFGS: 159 18:29:46 -1258.122187 117.375275 BFGS: 160 18:29:48 -1261.802567 115.544357 BFGS: 161 18:29:49 -1265.218050 114.198797 BFGS: 162 18:29:51 -1268.357599 111.929697 BFGS: 163 18:29:53 -1271.363152 110.265530 BFGS: 164 18:29:55 -1274.161412 108.047602 BFGS: 165 18:29:57 -1276.854264 106.090194 BFGS: 166 18:29:58 -1279.428099 104.053814 BFGS: 167 18:29:59 -1281.923473 102.102151 BFGS: 168 18:30:01 -1284.347379 100.169068 BFGS: 169 18:30:02 -1286.717023 98.275152 BFGS: 170 18:30:03 -1289.038742 96.396910 BFGS: 171 18:30:04 -1291.319827 94.526944 BFGS: 172 18:30:06 -1293.564222 92.655169 BFGS: 173 18:30:07 -1295.774318 90.769090 BFGS: 174 18:30:09 -1297.951359 88.859854 BFGS: 175 18:30:10 -1300.095389 86.918032 BFGS: 176 18:30:11 -1302.206185 84.938121 BFGS: 177 18:30:12 -1304.282927 82.915123 BFGS: 178 18:30:13 -1306.325111 80.847643 BFGS: 179 18:30:15 -1308.332079 78.735127 BFGS: 180 18:30:16 -1310.303741 76.579991 BFGS: 181 18:30:18 -1312.238418 74.386877 BFGS: 182 18:30:19 -1314.138073 72.163528 BFGS: 183 18:30:21 -1316.003332 69.909640 BFGS: 184 18:30:22 -1317.834771 67.634194 BFGS: 185 18:30:23 -1319.632850 65.346760 BFGS: 186 18:30:25 -1321.398426 63.054468 BFGS: 187 18:30:26 -1323.131950 60.767530 BFGS: 188 18:30:28 -1324.757641 58.597049 BFGS: 189 18:30:29 -1326.287647 56.540795 BFGS: 190 18:30:30 -1327.736271 54.589731 BFGS: 191 18:30:31 -1329.114790 52.737186 BFGS: 192 18:30:32 -1330.432050 50.974115 BFGS: 193 18:30:33 -1331.695177 49.301163 BFGS: 194 18:30:34 -1332.912597 47.704722 BFGS: 195 18:30:35 -1334.088185 46.181571 BFGS: 196 18:30:35 -1335.227544 44.725994 BFGS: 197 18:30:36 -1336.333359 43.332835 BFGS: 198 18:30:37 -1337.409761 41.998752 BFGS: 199 18:30:38 -1338.458516 40.717586 BFGS: 200 18:30:38 -1339.482809 39.488317 BFGS: 201 18:30:39 -1340.483742 38.303502 BFGS: 202 18:30:40 -1341.463878 37.164706 BFGS: 203 18:30:40 -1342.423815 36.062747 BFGS: 204 18:30:41 -1343.365722 35.002194 BFGS: 205 18:30:42 -1344.289781 33.971489 BFGS: 206 18:30:43 -1345.197941 32.978835 BFGS: 207 18:30:43 -1346.090003 32.009406 BFGS: 208 18:30:44 -1346.967845 31.075972 BFGS: 209 18:30:45 -1347.830932 30.154845 BFGS: 210 18:30:45 -1348.682063 29.275700 BFGS: 211 18:30:46 -1349.518120 28.403708 BFGS: 212 18:30:47 -1350.342703 27.569128 BFGS: 213 18:30:48 -1351.154057 26.734305 BFGS: 214 18:30:48 -1351.954794 25.942237 BFGS: 215 18:30:49 -1352.742743 25.142568 BFGS: 216 18:30:50 -1353.520600 24.386512 BFGS: 217 18:30:51 -1354.285856 23.613331 BFGS: 218 18:30:51 -1355.042280 22.892826 BFGS: 219 18:30:52 -1355.786283 22.143397 BFGS: 220 18:30:53 -1356.522209 21.453558 BFGS: 221 18:30:53 -1357.246089 20.723504 BFGS: 222 18:30:54 -1357.962445 20.059039 BFGS: 223 18:30:55 -1358.666719 19.349918 BFGS: 224 18:30:56 -1359.363766 18.708036 BFGS: 225 18:30:56 -1360.049255 18.020456 BFGS: 226 18:30:57 -1360.727653 17.396028 BFGS: 227 18:30:58 -1361.395188 16.730424 BFGS: 228 18:30:58 -1362.055662 16.119984 BFGS: 229 18:30:59 -1362.706072 15.476002 BFGS: 230 18:31:00 -1363.349459 14.877673 BFGS: 231 18:31:01 -1363.983604 14.254185 BFGS: 232 18:31:01 -1364.610848 13.667258 BFGS: 233 18:31:02 -1365.229659 13.062798 BFGS: 234 18:31:03 -1365.841813 12.487205 BFGS: 235 18:31:04 -1366.446323 11.900362 BFGS: 236 18:31:04 -1367.044547 11.525948 BFGS: 237 18:31:05 -1367.635907 11.372998 BFGS: 238 18:31:06 -1368.221465 11.234962 BFGS: 239 18:31:06 -1368.800944 11.103940 BFGS: 240 18:31:07 -1369.375202 10.987024 BFGS: 241 18:31:08 -1369.944179 10.878369 BFGS: 242 18:31:09 -1370.508592 10.783165 BFGS: 243 18:31:09 -1371.068535 10.697114 BFGS: 244 18:31:10 -1371.624626 10.623926 BFGS: 245 18:31:11 -1372.177061 10.560434 BFGS: 246 18:31:11 -1372.726387 10.509198 BFGS: 247 18:31:12 -1373.272861 10.467861 BFGS: 248 18:31:13 -1373.816971 10.438093 BFGS: 249 18:31:13 -1374.359003 10.418093 BFGS: 250 18:31:14 -1374.899389 10.408849 BFGS: 251 18:31:15 -1375.438427 10.408935 BFGS: 252 18:31:15 -1375.976483 10.418146 BFGS: 253 18:31:16 -1376.513273 10.437270 BFGS: 254 18:31:17 -1377.049828 10.464153 BFGS: 255 18:31:17 -1377.586190 10.498804 BFGS: 256 18:31:18 -1378.122650 10.540998 BFGS: 257 18:31:19 -1378.659417 10.589622 BFGS: 258 18:31:20 -1379.196538 10.647150 BFGS: 259 18:31:20 -1379.734049 10.706183 BFGS: 260 18:31:21 -1380.272250 10.772172 BFGS: 261 18:31:22 -1380.811008 10.840362 BFGS: 262 18:31:22 -1381.350568 10.913243 BFGS: 263 18:31:23 -1381.890795 10.987362 BFGS: 264 18:31:24 -1382.431573 11.065815 BFGS: 265 18:31:25 -1382.972012 11.142724 BFGS: 266 18:31:25 -1383.513279 11.223861 BFGS: 267 18:31:26 -1384.054935 11.303204 BFGS: 268 18:31:27 -1384.597032 11.384759 BFGS: 269 18:31:27 -1385.139327 11.464778 BFGS: 270 18:31:28 -1385.681845 11.545183 BFGS: 271 18:31:29 -1386.224392 11.624083 BFGS: 272 18:31:30 -1386.766930 11.702530 BFGS: 273 18:31:30 -1387.309310 11.779379 BFGS: 274 18:31:31 -1387.851468 11.855181 BFGS: 275 18:31:32 -1388.393278 11.929235 BFGS: 276 18:31:33 -1388.934663 12.001821 BFGS: 277 18:31:33 -1389.475510 12.072496 BFGS: 278 18:31:34 -1390.015736 12.141393 BFGS: 279 18:31:35 -1390.555234 12.208222 BFGS: 280 18:31:36 -1391.093916 12.273031 BFGS: 281 18:31:36 -1391.631679 12.335616 BFGS: 282 18:31:37 -1392.168433 12.395978 BFGS: 283 18:31:38 -1392.704075 12.453959 BFGS: 284 18:31:38 -1393.238511 12.509524 BFGS: 285 18:31:39 -1393.771640 12.562539 BFGS: 286 18:31:40 -1394.303359 12.612938 BFGS: 287 18:31:41 -1394.833564 12.660592 BFGS: 288 18:31:41 -1395.362147 12.705407 BFGS: 289 18:31:42 -1395.888995 12.747243 BFGS: 290 18:31:43 -1396.413990 12.785976 BFGS: 291 18:31:44 -1396.937022 12.821447 BFGS: 292 18:31:44 -1397.457924 12.853783 BFGS: 293 18:31:45 -1397.976594 12.882303 BFGS: 294 18:31:46 -1398.492887 12.907118 BFGS: 295 18:31:46 -1399.006625 12.927745 BFGS: 296 18:31:47 -1399.517729 12.944179 BFGS: 297 18:31:48 -1400.025870 12.956648 BFGS: 298 18:31:49 -1400.530247 12.965094 BFGS: 299 18:31:49 -1401.031459 12.967975 BFGS: 300 18:31:50 -1401.529125 12.964392 BFGS: 301 18:31:51 -1402.022992 12.955009 BFGS: 302 18:31:51 -1402.512873 12.939742 BFGS: 303 18:31:52 -1402.998502 12.917730 BFGS: 304 18:31:53 -1403.479537 12.888584 BFGS: 305 18:31:53 -1403.955781 12.858083 BFGS: 306 18:31:54 -1404.426759 12.812846 BFGS: 307 18:31:55 -1404.892063 12.759694 BFGS: 308 18:31:55 -1405.351451 12.698896 BFGS: 309 18:31:56 -1405.804469 12.840051 BFGS: 310 18:31:57 -1406.250974 12.975728 BFGS: 311 18:31:58 -1406.690269 13.106815 BFGS: 312 18:31:58 -1407.121958 13.231449 BFGS: 313 18:31:59 -1407.545634 13.350291 BFGS: 314 18:32:00 -1407.960852 13.462582 BFGS: 315 18:32:01 -1408.367219 13.568450 BFGS: 316 18:32:01 -1408.764284 13.666778 BFGS: 317 18:32:02 -1409.151727 13.759356 BFGS: 318 18:32:02 -1409.529015 13.841069 BFGS: 319 18:32:03 -1409.895918 13.918345 BFGS: 320 18:32:04 -1410.252267 13.988282 BFGS: 321 18:32:05 -1410.597699 14.051373 BFGS: 322 18:32:05 -1410.932048 14.107222 BFGS: 323 18:32:06 -1411.255134 14.155922 BFGS: 324 18:32:07 -1411.566890 14.197549 BFGS: 325 18:32:08 -1411.867288 14.232186 BFGS: 326 18:32:09 -1412.156394 14.260066 BFGS: 327 18:32:09 -1412.434335 14.281348 BFGS: 328 18:32:10 -1412.701328 14.296338 BFGS: 329 18:32:11 -1412.957660 14.305275 BFGS: 330 18:32:11 -1413.203702 14.308511 BFGS: 331 18:32:12 -1413.439896 14.306344 BFGS: 332 18:32:13 -1413.666761 14.299148 BFGS: 333 18:32:14 -1413.884879 14.287252 BFGS: 334 18:32:14 -1414.094895 14.271023 BFGS: 335 18:32:15 -1414.297505 14.250784 BFGS: 336 18:32:15 -1414.493450 14.226866 BFGS: 337 18:32:16 -1414.683505 14.199551 BFGS: 338 18:32:17 -1414.868480 14.169098 BFGS: 339 18:32:18 -1415.049183 14.136880 BFGS: 340 18:32:18 -1415.226250 14.100052 BFGS: 341 18:32:19 -1415.400703 14.061429 BFGS: 342 18:32:20 -1415.573303 14.019607 BFGS: 343 18:32:20 -1415.744860 13.975459 BFGS: 344 18:32:21 -1415.916104 13.928137 BFGS: 345 18:32:22 -1416.087785 13.878083 BFGS: 346 18:32:23 -1416.260589 13.824494 BFGS: 347 18:32:23 -1416.435204 13.767468 BFGS: 348 18:32:24 -1416.612269 13.706192 BFGS: 349 18:32:25 -1416.792417 13.640461 BFGS: 350 18:32:26 -1416.976251 13.569411 BFGS: 351 18:32:26 -1417.164370 13.492562 BFGS: 352 18:32:27 -1417.357443 13.408953 BFGS: 353 18:32:28 -1417.550907 13.322030 BFGS: 354 18:32:28 -1417.741219 13.229635 BFGS: 355 18:32:29 -1417.929226 13.134726 BFGS: 356 18:32:30 -1418.115573 13.034849 BFGS: 357 18:32:30 -1418.300812 12.931918 BFGS: 358 18:32:31 -1418.485357 12.824263 BFGS: 359 18:32:32 -1418.669550 12.713169 BFGS: 360 18:32:33 -1418.853682 12.597571 BFGS: 361 18:32:33 -1419.038111 12.477137 BFGS: 362 18:32:34 -1419.222687 12.354067 BFGS: 363 18:32:35 -1419.407584 12.226697 BFGS: 364 18:32:35 -1419.592860 12.095903 BFGS: 365 18:32:36 -1419.778542 11.961194 BFGS: 366 18:32:37 -1419.964821 11.823996 BFGS: 367 18:32:37 -1420.151257 11.682773 BFGS: 368 18:32:38 -1420.338098 11.537651 BFGS: 369 18:32:39 -1420.525303 11.389995 BFGS: 370 18:32:40 -1420.712821 11.239087 BFGS: 371 18:32:40 -1420.900598 11.085809 BFGS: 372 18:32:41 -1421.088572 10.929785 BFGS: 373 18:32:42 -1421.276683 10.771675 BFGS: 374 18:32:43 -1421.464932 10.611292 BFGS: 375 18:32:43 -1421.652863 10.449134 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18:47:37 -1587.971811 75.902038 BFGS: 1019 18:47:38 -1588.381531 75.488878 BFGS: 1020 18:47:38 -1588.791021 75.068943 BFGS: 1021 18:47:39 -1589.199994 74.647996 BFGS: 1022 18:47:40 -1589.608977 74.224464 BFGS: 1023 18:47:41 -1590.017735 73.796638 BFGS: 1024 18:47:42 -1590.425659 73.366983 BFGS: 1025 18:47:42 -1590.833376 72.938053 BFGS: 1026 18:47:43 -1591.240426 72.505196 BFGS: 1027 18:47:44 -1591.646667 72.066974 BFGS: 1028 18:47:45 -1592.051938 71.629978 BFGS: 1029 18:47:46 -1592.456628 71.191263 BFGS: 1030 18:47:46 -1592.860549 70.750460 BFGS: 1031 18:47:47 -1593.263592 70.308010 BFGS: 1032 18:47:48 -1593.665008 69.863336 BFGS: 1033 18:47:49 -1594.065690 69.420719 BFGS: 1034 18:47:49 -1594.465190 68.975053 BFGS: 1035 18:47:50 -1594.863573 68.530357 BFGS: 1036 18:47:51 -1595.260633 68.083911 BFGS: 1037 18:47:52 -1595.656400 67.638619 BFGS: 1038 18:47:53 -1596.050757 67.192276 BFGS: 1039 18:47:53 -1596.443478 66.746779 BFGS: 1040 18:47:54 -1596.834700 66.294715 BFGS: 1041 18:47:55 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-2349.796125 19.065965 BFGS: 2012 19:02:15 -2349.997684 18.876276 BFGS: 2013 19:02:15 -2350.231457 18.627553 BFGS: 2014 19:02:16 -2350.504197 18.275091 BFGS: 2015 19:02:17 -2350.803915 17.856709 BFGS: 2016 19:02:17 -2351.106522 17.362650 BFGS: 2017 19:02:18 -2351.334570 16.966982 BFGS: 2018 19:02:19 -2351.526069 16.639732 BFGS: 2019 19:02:19 -2351.699464 16.385535 BFGS: 2020 19:02:20 -2351.865372 16.215474 BFGS: 2021 19:02:21 -2352.034202 16.166484 BFGS: 2022 19:02:22 -2352.214345 16.342350 BFGS: 2023 19:02:22 -2352.373306 16.673708 BFGS: 2024 19:02:23 -2352.554575 17.049976 BFGS: 2025 19:02:24 -2352.723361 17.344832 BFGS: 2026 19:02:24 -2352.879210 17.557098 BFGS: 2027 19:02:25 -2353.035392 17.682184 BFGS: 2028 19:02:26 -2353.210603 17.720321 BFGS: 2029 19:02:27 -2353.420782 17.642428 BFGS: 2030 19:02:27 -2353.686822 17.374649 BFGS: 2031 19:02:28 -2354.032476 16.688287 BFGS: 2032 19:02:29 -2354.245137 16.004879 BFGS: 2033 19:02:30 -2354.412519 15.343898 BFGS: 2034 19:02:30 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-2653.267370 13.565132 BFGS: 2644 19:12:19 -2653.494551 13.567833 BFGS: 2645 19:12:20 -2653.722088 13.576215 BFGS: 2646 19:12:20 -2653.950122 13.581307 BFGS: 2647 19:12:21 -2654.178220 13.581275 BFGS: 2648 19:12:22 -2654.407087 13.586740 BFGS: 2649 19:12:23 -2654.636558 13.583046 BFGS: 2650 19:12:24 -2654.866775 13.588379 BFGS: 2651 19:12:24 -2655.097072 13.582219 BFGS: 2652 19:12:25 -2655.328228 13.586341 BFGS: 2653 19:12:26 -2655.560009 13.575221 BFGS: 2654 19:12:27 -2655.792298 13.578295 BFGS: 2655 19:12:27 -2656.025393 13.562498 BFGS: 2656 19:12:28 -2656.258751 13.566364 BFGS: 2657 19:12:29 -2656.492744 13.548624 BFGS: 2658 19:12:30 -2656.727116 13.546008 BFGS: 2659 19:12:30 -2656.962377 13.529478 BFGS: 2660 19:12:31 -2657.198023 13.525212 BFGS: 2661 19:12:32 -2657.434502 13.505849 BFGS: 2662 19:12:33 -2657.671504 13.498128 BFGS: 2663 19:12:33 -2657.909257 13.476221 BFGS: 2664 19:12:34 -2658.147394 13.467346 BFGS: 2665 19:12:35 -2658.386545 13.443280 BFGS: 2666 19:12:36 -2658.626047 13.429754 BFGS: 2667 19:12:36 -2658.866552 13.404692 BFGS: 2668 19:12:37 -2659.107467 13.391704 BFGS: 2669 19:12:38 -2659.349429 13.364279 BFGS: 2670 19:12:39 -2659.591574 13.349578 BFGS: 2671 19:12:40 -2659.834743 13.317686 BFGS: 2672 19:12:40 -2660.078033 13.299365 BFGS: 2673 19:12:41 -2660.322346 13.266044 BFGS: 2674 19:12:42 -2660.567056 13.242283 BFGS: 2675 19:12:43 -2660.812697 13.208260 BFGS: 2676 19:12:43 -2661.058623 13.183200 BFGS: 2677 19:12:44 -2661.305432 13.146846 BFGS: 2678 19:12:45 -2661.552831 13.116668 BFGS: 2679 19:12:46 -2661.801006 13.078886 BFGS: 2680 19:12:46 -2662.049766 13.045154 BFGS: 2681 19:12:47 -2662.299271 13.005427 BFGS: 2682 19:12:48 -2662.549442 12.968553 BFGS: 2683 19:12:49 -2662.800165 12.927164 BFGS: 2684 19:12:49 -2663.051137 12.886693 BFGS: 2685 19:12:50 -2663.303019 12.843395 BFGS: 2686 19:12:51 -2663.555421 12.801918 BFGS: 2687 19:12:52 -2663.808768 12.756109 BFGS: 2688 19:12:52 -2664.062754 12.709981 BFGS: 2689 19:12:53 -2664.317475 12.661700 BFGS: 2690 19:12:54 -2664.572885 12.612241 BFGS: 2691 19:12:54 -2664.828983 12.561465 BFGS: 2692 19:12:55 -2665.085612 12.510312 BFGS: 2693 19:12:56 -2665.342516 12.460835 BFGS: 2694 19:12:57 -2665.600092 12.403261 BFGS: 2695 19:12:57 -2665.858317 12.348914 BFGS: 2696 19:12:58 -2666.116792 12.294298 BFGS: 2697 19:12:59 -2666.376278 12.233972 BFGS: 2698 19:13:00 -2666.635696 12.173561 BFGS: 2699 19:13:00 -2666.895968 12.111831 BFGS: 2700 19:13:01 -2667.156372 12.048944 BFGS: 2701 19:13:02 -2667.417944 11.991096 BFGS: 2702 19:13:03 -2667.679345 11.920844 BFGS: 2703 19:13:03 -2667.941144 11.860782 BFGS: 2704 19:13:04 -2668.203124 11.787832 BFGS: 2705 19:13:05 -2668.465768 11.719730 BFGS: 2706 19:13:06 -2668.728215 11.651349 BFGS: 2707 19:13:06 -2668.991345 11.574842 BFGS: 2708 19:13:07 -2669.253940 11.500593 BFGS: 2709 19:13:08 -2669.517547 11.425476 BFGS: 2710 19:13:09 -2669.780686 11.345068 BFGS: 2711 19:13:10 -2670.044619 11.268175 BFGS: 2712 19:13:10 -2670.307941 11.185232 BFGS: 2713 19:13:11 -2670.571851 11.105262 BFGS: 2714 19:13:12 -2670.834984 11.016305 BFGS: 2715 19:13:13 -2671.098887 10.935697 BFGS: 2716 19:13:13 -2671.361471 10.843109 BFGS: 2717 19:13:14 -2671.625008 10.760944 BFGS: 2718 19:13:15 -2671.887086 10.662908 BFGS: 2719 19:13:16 -2672.150017 10.578245 BFGS: 2720 19:13:16 -2672.411275 10.481934 BFGS: 2721 19:13:17 -2672.673168 10.390773 BFGS: 2722 19:13:18 -2672.933717 10.289832 BFGS: 2723 19:13:19 -2673.194590 10.198568 BFGS: 2724 19:13:19 -2673.453946 10.093260 BFGS: 2725 19:13:20 -2673.713270 9.996027 BFGS: 2726 19:13:21 -2673.971239 9.889949 BFGS: 2727 19:13:22 -2674.229040 9.788146 BFGS: 2728 19:13:22 -2674.485422 9.681582 BFGS: 2729 19:13:23 -2674.740961 9.576405 BFGS: 2730 19:13:24 -2674.995411 9.467075 BFGS: 2731 19:13:25 -2675.248721 9.358852 BFGS: 2732 19:13:25 -2675.500798 9.247466 BFGS: 2733 19:13:26 -2675.751537 9.136670 BFGS: 2734 19:13:27 -2676.000878 9.023475 BFGS: 2735 19:13:28 -2676.248753 8.910577 BFGS: 2736 19:13:28 -2676.495009 8.798000 BFGS: 2737 19:13:29 -2676.739536 8.682964 BFGS: 2738 19:13:30 -2676.982546 8.568572 BFGS: 2739 19:13:31 -2677.223485 8.453022 BFGS: 2740 19:13:31 -2677.462835 8.337839 BFGS: 2741 19:13:32 -2677.700069 8.222225 BFGS: 2742 19:13:33 -2677.935486 8.107483 BFGS: 2743 19:13:34 -2678.168817 7.992975 BFGS: 2744 19:13:34 -2678.400098 7.879998 BFGS: 2745 19:13:35 -2678.629533 7.768002 BFGS: 2746 19:13:36 -2678.856874 7.659723 BFGS: 2747 19:13:37 -2679.082286 7.552403 BFGS: 2748 19:13:37 -2679.305238 7.449345 BFGS: 2749 19:13:38 -2679.527185 7.348306 BFGS: 2750 19:13:39 -2679.746341 7.253296 BFGS: 2751 19:13:40 -2679.965442 7.162337 BFGS: 2752 19:13:40 -2680.181847 7.078971 BFGS: 2753 19:13:41 -2680.398969 7.003485 BFGS: 2754 19:13:42 -2680.613566 6.937341 BFGS: 2755 19:13:43 -2680.830840 6.879869 BFGS: 2756 19:13:43 -2681.046321 6.834490 BFGS: 2757 19:13:44 -2681.265899 6.801869 BFGS: 2758 19:13:45 -2681.485661 6.789913 BFGS: 2759 19:13:46 -2681.711144 6.787977 BFGS: 2760 19:13:47 -2681.938947 6.802812 BFGS: 2761 19:13:47 -2682.173679 6.835602 BFGS: 2762 19:13:48 -2682.413233 6.885719 BFGS: 2763 19:13:49 -2682.658825 6.959789 BFGS: 2764 19:13:50 -2682.917203 7.043831 BFGS: 2765 19:13:50 -2683.194229 7.145333 BFGS: 2766 19:13:51 -2683.494696 7.265789 BFGS: 2767 19:13:52 -2683.825735 7.401201 BFGS: 2768 19:13:53 -2684.189608 7.548718 BFGS: 2769 19:13:53 -2684.590382 7.695088 BFGS: 2770 19:13:54 -2685.025016 7.835259 BFGS: 2771 19:13:55 -2685.443738 7.955915 BFGS: 2772 19:13:56 -2685.932792 8.013461 BFGS: 2773 19:13:56 -2686.421588 8.006822 BFGS: 2774 19:13:57 -2686.883333 7.912149 BFGS: 2775 19:13:58 -2687.372848 7.764550 BFGS: 2776 19:13:59 -2687.838808 7.518020 BFGS: 2777 19:14:00 -2688.308036 7.187241 BFGS: 2778 19:14:01 -2688.746228 6.773822 BFGS: 2779 19:14:02 -2689.139711 6.296219 BFGS: 2780 19:14:03 -2689.480962 5.776371 BFGS: 2781 19:14:04 -2689.768779 5.295323 BFGS: 2782 19:14:06 -2690.007096 5.265983 BFGS: 2783 19:14:07 -2690.200916 5.234612 BFGS: 2784 19:14:08 -2690.355986 5.206954 BFGS: 2785 19:14:10 -2690.479172 5.186772 BFGS: 2786 19:14:12 -2690.576008 5.181148 BFGS: 2787 19:14:14 -2690.652043 5.192263 BFGS: 2788 19:14:16 -2690.711448 5.228816 BFGS: 2789 19:14:17 -2690.758163 5.287969 BFGS: 2790 19:14:19 -2690.794969 5.388729 BFGS: 2791 19:14:20 -2690.824678 5.516044 BFGS: 2792 19:14:21 -2690.847833 5.718966 BFGS: 2793 19:14:23 -2690.863873 5.824048 BFGS: 2794 19:14:24 -2690.877935 5.900040 BFGS: 2795 19:14:25 -2690.883717 5.863427 BFGS: 2796 19:14:27 -2690.886876 5.807097 BFGS: 2797 19:14:28 -2690.889762 5.715996 BFGS: 2798 19:14:30 -2690.891397 5.665787 BFGS: 2799 19:14:32 -2690.892512 5.636525 BFGS: 2800 19:14:34 -2690.893281 5.655449 BFGS: 2801 19:14:36 -2690.894093 5.722682 BFGS: 2802 19:14:38 -2690.894724 5.806494 BFGS: 2803 19:14:40 -2690.895145 5.893868 BFGS: 2804 19:14:41 -2690.895353 5.936617 BFGS: 2805 19:14:46 -2690.895476 5.964632 BFGS: 2806 19:14:49 -2690.895570 5.989958 BFGS: 2807 19:14:52 -2690.895635 6.009622 BFGS: 2808 19:14:54 -2690.895686 6.025112 BFGS: 2809 19:14:56 -2690.895711 6.028902 BFGS: 2810 19:14:57 -2690.895726 6.027386 BFGS: 2811 19:15:00 -2690.895735 6.023123 BFGS: 2812 19:15:03 -2690.895741 6.017070 BFGS: 2813 19:15:06 -2690.895745 6.013372 BFGS: 2814 19:15:08 -2690.895747 6.011179 BFGS: 2815 19:15:10 -2690.895748 6.010979 BFGS: 2816 19:15:13 -2690.895748 6.011476 BFGS: 2817 19:15:15 -2690.895748 6.011642 BFGS: 2818 19:15:17 -2690.895748 6.012050 BFGS: 2819 19:15:19 -2690.895748 6.012040 BFGS: 2820 19:15:22 -2690.895748 6.011994 BFGS: 2821 19:15:24 -2690.895748 6.011942 BFGS: 2822 19:15:27 -2690.895748 6.011827 BFGS: 2823 19:15:29 -2690.895748 6.011664 BFGS: 2824 19:15:32 -2690.895748 6.011402 BFGS: 2825 19:15:34 -2690.895748 6.011011 BFGS: 2826 19:15:35 -2690.895749 6.010418 BFGS: 2827 19:15:36 -2690.895749 6.009530 BFGS: 2828 19:15:38 -2690.895749 6.008201 BFGS: 2829 19:15:39 -2690.895751 6.006215 BFGS: 2830 19:15:41 -2690.895754 6.003245 BFGS: 2831 19:15:42 -2690.895763 5.998796 BFGS: 2832 19:15:43 -2690.895786 5.992111 BFGS: 2833 19:15:45 -2690.895845 5.982030 BFGS: 2834 19:15:46 -2690.896000 5.966761 BFGS: 2835 19:15:48 -2690.896404 5.943513 BFGS: 2836 19:15:49 -2690.897458 5.907896 BFGS: 2837 19:15:51 -2690.900212 5.852915 BFGS: 2838 19:15:52 -2690.907406 5.767238 BFGS: 2839 19:15:54 -2690.926195 5.632049 BFGS: 2840 19:15:54 -2690.975195 5.415103 BFGS: 2841 19:15:55 -2691.102402 5.058800 BFGS: 2842 19:15:56 -2691.428671 4.879213 BFGS: 2843 19:15:57 -2692.240081 4.685560 BFGS: 2844 19:15:58 -2693.108466 4.465542 BFGS: 2845 19:15:59 -2693.985073 4.249324 BFGS: 2846 19:15:59 -2694.866859 4.275083 BFGS: 2847 19:16:00 -2695.742304 4.258293 BFGS: 2848 19:16:01 -2696.599962 4.191028 BFGS: 2849 19:16:02 -2697.435811 4.086957 BFGS: 2850 19:16:03 -2698.242610 3.957414 BFGS: 2851 19:16:03 -2699.008355 3.808336 BFGS: 2852 19:16:04 -2699.744237 3.643134 BFGS: 2853 19:16:05 -2700.440233 3.469340 BFGS: 2854 19:16:06 -2701.098298 3.283424 BFGS: 2855 19:16:06 -2701.710874 3.093426 BFGS: 2856 19:16:07 -2702.276405 2.901067 BFGS: 2857 19:16:08 -2702.798044 2.706176 BFGS: 2858 19:16:09 -2703.286488 2.503120 BFGS: 2859 19:16:09 -2703.724870 2.302842 BFGS: 2860 19:16:10 -2704.121345 2.098662 BFGS: 2861 19:16:11 -2704.464554 1.905270 BFGS: 2862 19:16:12 -2704.773888 1.705111 BFGS: 2863 19:16:12 -2705.038312 1.510408 BFGS: 2864 19:16:13 -2705.269443 1.309997 BFGS: 2865 19:16:14 -2705.457542 1.112242 BFGS: 2866 19:16:15 -2705.608164 0.959647 BFGS: 2867 19:16:16 -2705.718485 1.015072 BFGS: 2868 19:16:16 -2705.792795 1.075421 BFGS: 2869 19:16:17 -2705.829216 1.123854 BFGS: 2870 19:16:18 -2705.835505 1.175836 BFGS: 2871 19:16:19 -2705.836339 1.158441 BFGS: 2872 19:16:19 -2705.837084 1.150997 BFGS: 2873 19:16:20 -2705.837769 1.149872 BFGS: 2874 19:16:21 -2705.838114 1.150341 BFGS: 2875 19:16:22 -2705.838626 1.148561 BFGS: 2876 19:16:22 -2705.839654 1.145042 BFGS: 2877 19:16:23 -2705.842031 1.137104 BFGS: 2878 19:16:24 -2705.847714 1.119449 BFGS: 2879 19:16:25 -2705.861490 1.084228 BFGS: 2880 19:16:25 -2705.894462 1.019285 BFGS: 2881 19:16:26 -2705.933688 0.960393 BFGS: 2882 19:16:27 -2705.978054 0.908625 BFGS: 2883 19:16:28 -2706.026218 0.860161 BFGS: 2884 19:16:28 -2706.077339 0.811848 BFGS: 2885 19:16:29 -2706.130089 0.762596 BFGS: 2886 19:16:30 -2706.182830 0.728130 BFGS: 2887 19:16:31 -2706.236064 0.699156 BFGS: 2888 19:16:32 -2706.288282 0.664880 BFGS: 2889 19:16:32 -2706.338884 0.626024 BFGS: 2890 19:16:33 -2706.387026 0.584474 BFGS: 2891 19:16:34 -2706.432515 0.537993 BFGS: 2892 19:16:35 -2706.474536 0.490593 BFGS: 2893 19:16:35 -2706.512972 0.440319 BFGS: 2894 19:16:36 -2706.547484 0.386835 BFGS: 2895 19:16:37 -2706.577727 0.329999 BFGS: 2896 19:16:38 -2706.603623 0.273386 BFGS: 2897 19:16:38 -2706.624590 0.212560 BFGS: 2898 19:16:39 -2706.640187 0.148217 BFGS: 2899 19:16:40 -2706.650181 0.082706 BFGS: 2900 19:16:41 -2706.654128 0.025534 BFGS: 2901 19:16:41 -2706.654192 0.012514 BFGS: 2902 19:16:42 -2706.654211 0.006170 BFGS: 2903 19:16:43 -2706.654220 0.002336 BFGS: 2904 19:16:44 -2706.654221 0.000906 BFGS: 2905 19:16:44 -2706.654221 0.000495 BFGS: 2906 19:16:45 -2706.654221 0.000215 BFGS: 2907 19:16:46 -2706.654221 0.000079 BFGS: 2908 19:16:47 -2706.654221 0.000024 BFGS: 2909 19:16:47 -2706.654221 0.000004 BFGS: 2910 19:16:48 -2706.654221 0.000001 BFGS: 2911 19:16:49 -2706.654221 0.000000 BFGS: 2912 19:16:50 -2706.654221 0.000000 BFGS: 2913 19:16:50 -2706.654221 0.000000 BFGS: 2914 19:16:51 -2706.654221 0.000000 BFGS: 2915 19:16:52 -2706.654221 0.000000 Minimization converged after 2915 steps. Maximum force component: 6.543186742804295e-09 eV/Angstrom Maximum stress component: 9.562988439271866e-11 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', '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', 'Si', 'Si', 'Si', 'Si'] basis = [[1.54092745e-01 1.78204644e-29 0.00000000e+00] [8.45907255e-01 0.00000000e+00 1.00000000e+00] [6.54092745e-01 5.00000000e-01 5.00000000e-01] [3.45907255e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 2.90673218e-01 1.00000000e+00] [1.00000000e+00 7.09326782e-01 1.00000000e+00] [5.00000000e-01 7.90673218e-01 5.00000000e-01] [5.00000000e-01 2.09326782e-01 5.00000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [1.00000000e+00 5.56707802e-01 5.93599422e-01] [1.00000000e+00 4.43292198e-01 5.93599422e-01] [1.00000000e+00 5.56707802e-01 4.06400578e-01] [1.00000000e+00 4.43292198e-01 4.06400578e-01] [5.00000000e-01 5.67078018e-02 9.35994224e-02] [5.00000000e-01 9.43292198e-01 9.35994224e-02] [5.00000000e-01 5.67078018e-02 9.06400578e-01] [5.00000000e-01 9.43292198e-01 9.06400578e-01] [8.46586339e-01 6.38487913e-01 1.00000000e+00] [1.53413661e-01 3.61512087e-01 1.00000000e+00] [1.53413661e-01 6.38487913e-01 1.00000000e+00] [8.46586339e-01 3.61512087e-01 1.00000000e+00] [3.46586339e-01 1.38487913e-01 5.00000000e-01] [6.53413661e-01 8.61512087e-01 5.00000000e-01] [6.53413661e-01 1.38487913e-01 5.00000000e-01] [3.46586339e-01 8.61512087e-01 5.00000000e-01] [3.30707573e-01 5.70346187e-02 1.00000000e+00] [6.69292427e-01 9.42965381e-01 1.00000000e+00] [6.69292427e-01 5.70346187e-02 1.00000000e+00] [3.30707573e-01 9.42965381e-01 1.00000000e+00] [8.30707573e-01 5.57034619e-01 5.00000000e-01] [1.69292427e-01 4.42965381e-01 5.00000000e-01] [1.69292427e-01 5.57034619e-01 5.00000000e-01] [8.30707573e-01 4.42965381e-01 5.00000000e-01] [7.07261415e-01 7.00798978e-01 9.09133258e-01] [2.92738585e-01 2.99201022e-01 9.09133258e-01] [2.92738585e-01 7.00798978e-01 9.08667418e-02] [7.07261415e-01 2.99201022e-01 9.08667418e-02] [2.07261415e-01 2.00798978e-01 4.09133258e-01] [7.92738585e-01 7.99201022e-01 4.09133258e-01] [7.92738585e-01 2.00798978e-01 5.90866742e-01] [2.07261415e-01 7.99201022e-01 5.90866742e-01] [2.92738585e-01 2.99201022e-01 9.08667418e-02] [7.07261415e-01 7.00798978e-01 9.08667418e-02] [7.07261415e-01 2.99201022e-01 9.09133258e-01] [2.92738585e-01 7.00798978e-01 9.09133258e-01] [7.92738585e-01 7.99201022e-01 5.90866742e-01] [2.07261415e-01 2.00798978e-01 5.90866742e-01] [2.07261415e-01 7.99201022e-01 4.09133258e-01] [7.92738585e-01 2.00798978e-01 4.09133258e-01] [9.94600374e-02 2.87245475e-01 1.52436625e-01] [9.00539963e-01 7.12754525e-01 1.52436625e-01] [9.00539963e-01 2.87245475e-01 8.47563375e-01] [9.94600374e-02 7.12754525e-01 8.47563375e-01] [5.99460037e-01 7.87245475e-01 6.52436625e-01] [4.00539963e-01 2.12754525e-01 6.52436625e-01] [4.00539963e-01 7.87245475e-01 3.47563375e-01] [5.99460037e-01 2.12754525e-01 3.47563375e-01] [9.00539963e-01 7.12754525e-01 8.47563375e-01] [9.94600374e-02 2.87245475e-01 8.47563375e-01] [9.94600374e-02 7.12754525e-01 1.52436625e-01] [9.00539963e-01 2.87245475e-01 1.52436625e-01] [4.00539963e-01 2.12754525e-01 3.47563375e-01] [5.99460037e-01 7.87245475e-01 3.47563375e-01] [5.99460037e-01 2.12754525e-01 6.52436625e-01] [4.00539963e-01 7.87245475e-01 6.52436625e-01] [1.00000000e+00 7.01643139e-01 5.00000000e-01] [1.00000000e+00 2.98356861e-01 5.00000000e-01] [5.00000000e-01 2.01643139e-01 1.00000000e+00] [5.00000000e-01 7.98356861e-01 1.00000000e+00] [1.00000000e+00 1.64091577e-01 2.69907103e-01] [1.00000000e+00 8.35908423e-01 2.69907103e-01] [0.00000000e+00 1.64091577e-01 7.30092897e-01] [1.62847138e-32 8.35908423e-01 7.30092897e-01] [5.00000000e-01 6.64091577e-01 7.69907103e-01] [5.00000000e-01 3.35908423e-01 7.69907103e-01] [5.00000000e-01 6.64091577e-01 2.30092897e-01] [5.00000000e-01 3.35908423e-01 2.30092897e-01] [1.66016933e-01 1.72942937e-01 1.00000000e+00] [8.33983067e-01 8.27057063e-01 1.00000000e+00] [8.33983067e-01 1.72942937e-01 1.00000000e+00] [1.66016933e-01 8.27057063e-01 1.00000000e+00] [6.66016933e-01 6.72942937e-01 5.00000000e-01] [3.33983067e-01 3.27057063e-01 5.00000000e-01] [3.33983067e-01 6.72942937e-01 5.00000000e-01] [6.66016933e-01 3.27057063e-01 5.00000000e-01] [1.95766450e-01 4.07725551e-01 2.55468167e-01] [8.04233550e-01 5.92274449e-01 2.55468167e-01] [8.04233550e-01 4.07725551e-01 7.44531833e-01] [1.95766450e-01 5.92274449e-01 7.44531833e-01] [6.95766450e-01 9.07725551e-01 7.55468167e-01] [3.04233550e-01 9.22744491e-02 7.55468167e-01] [3.04233550e-01 9.07725551e-01 2.44531833e-01] [6.95766450e-01 9.22744491e-02 2.44531833e-01] [8.04233550e-01 5.92274449e-01 7.44531833e-01] [1.95766450e-01 4.07725551e-01 7.44531833e-01] [1.95766450e-01 5.92274449e-01 2.55468167e-01] [8.04233550e-01 4.07725551e-01 2.55468167e-01] [3.04233550e-01 9.22744491e-02 2.44531833e-01] [6.95766450e-01 9.07725551e-01 2.44531833e-01] [6.95766450e-01 9.22744491e-02 7.55468167e-01] [3.04233550e-01 9.07725551e-01 7.55468167e-01]] cellpar = Cell([[6.473663486987127, 8.58322236377622e-31, 1.7129879707343889e-16], [-3.0793034861491098e-31, 11.098613827986558, -4.510670127163698e-15], [2.665438780220577e-31, -3.510281699109574e-15, 6.9334894770479245]]) forces = [[-6.80873194e-10 -9.02747021e-41 -1.80166711e-26] [ 6.80873194e-10 9.02753511e-41 1.80153891e-26] [-6.80873194e-10 3.28322346e-30 -1.80165001e-26] [ 6.80873194e-10 9.02754809e-41 1.80151328e-26] [ 1.57245361e-41 -5.66753342e-10 2.30338438e-25] [-1.57245361e-41 5.66753342e-10 -2.30338438e-25] [ 1.57245361e-41 -5.66753342e-10 2.30338438e-25] [-1.57245361e-41 5.66753342e-10 -2.30338438e-25] [ 2.69140537e-59 -3.54447872e-43 7.00103525e-28] [-1.96101889e-27 -1.40084201e-28 -1.75025881e-28] [-6.12818405e-29 -2.27636826e-28 9.08940032e-44] [ 7.76236646e-28 -1.75105251e-28 -1.42208528e-28] [-1.06221857e-27 -8.75526255e-29 -3.28173527e-28] [ 7.35382086e-28 2.80168402e-28 2.62538822e-28] [ 6.53672965e-28 2.80168402e-28 -3.50051762e-28] [ 4.90254724e-28 7.00421004e-29 -3.50051762e-28] [ 2.81476275e-40 -6.54318674e-09 2.59959065e-09] [-8.16043415e-41 6.54318674e-09 2.59959065e-09] [ 8.16043415e-41 -6.54318674e-09 -2.59959065e-09] [ 8.17091206e-29 6.54318674e-09 -2.59959065e-09] [ 2.81476275e-40 -6.54318674e-09 2.59959065e-09] [-8.16043415e-41 6.54318674e-09 2.59959065e-09] [ 8.16043415e-41 -6.54318674e-09 -2.59959065e-09] [-2.81476275e-40 6.54318674e-09 -2.59959065e-09] [-3.18970744e-10 8.42248244e-10 -3.50750083e-25] [ 3.18970744e-10 -8.42248244e-10 3.50741878e-25] [ 3.18970744e-10 8.42248244e-10 -3.33860021e-25] [-3.18970744e-10 -8.42248244e-10 3.33859338e-25] [-3.18970744e-10 8.42248244e-10 -3.50739144e-25] [ 3.18970744e-10 -8.42248244e-10 3.50744613e-25] [ 3.18970744e-10 8.42248244e-10 -3.33861389e-25] [-3.18970744e-10 -8.42248244e-10 3.33861389e-25] [ 1.42404048e-09 -5.87994794e-10 2.76652690e-25] [-1.42404048e-09 5.87994794e-10 -2.76630812e-25] [-1.42404048e-09 -5.87994794e-10 2.01246221e-25] [ 1.42404048e-09 5.87994794e-10 -2.01311856e-25] [ 1.42404048e-09 -5.87994794e-10 2.76655425e-25] [-1.42404048e-09 5.87994794e-10 -2.76608934e-25] [-1.42404048e-09 -5.87994794e-10 2.01279038e-25] [ 1.42404048e-09 5.87994794e-10 -2.01300917e-25] [ 7.53340078e-10 -4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 -4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 -4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 -4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 4.84205571e-11 3.04398122e-09] [-7.53340078e-10 4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 -4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 -4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 -4.84205571e-11 3.04398122e-09] [ 7.53340078e-10 4.84205571e-11 -3.04398122e-09] [-7.53340078e-10 -4.84205571e-11 -3.04398122e-09] [ 2.20937599e-09 5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 -5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 -5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 -5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 -5.95218114e-11 1.27335244e-09] [-2.20937599e-09 -5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 -5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 -5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 5.95218114e-11 1.27335244e-09] [ 2.20937599e-09 -5.95218114e-11 -1.27335244e-09] [-2.20937599e-09 5.95218114e-11 -1.27335244e-09] [-6.39201432e-41 2.30384887e-09 -9.36339381e-25] [ 6.39201432e-41 -2.30384887e-09 9.36321605e-25] [-6.39201432e-41 2.30384887e-09 -9.36335279e-25] [ 6.39201432e-41 -2.30384887e-09 9.36310666e-25] [ 1.27276761e-40 -6.98026017e-10 2.80701760e-09] [ 8.85433848e-41 6.98026017e-10 2.80701760e-09] [-8.85433848e-41 -6.98026017e-10 -2.80701760e-09] [-1.27276761e-40 6.98026017e-10 -2.80701760e-09] [ 1.27276761e-40 -6.98026017e-10 2.80701760e-09] [ 8.85433848e-41 6.98026017e-10 2.80701760e-09] [-8.85433848e-41 -6.98026017e-10 -2.80701760e-09] [-1.27276761e-40 6.98026017e-10 -2.80701760e-09] [-1.63631593e-09 2.71213967e-09 -1.14557013e-24] [ 1.63631593e-09 -2.71213967e-09 1.14555919e-24] [ 1.63631593e-09 2.71213967e-09 -1.05894061e-24] [-1.63631593e-09 -2.71213967e-09 1.05896249e-24] [-1.63631593e-09 2.71213967e-09 -1.14557013e-24] [ 1.63631593e-09 -2.71213967e-09 1.14556056e-24] [ 1.63631593e-09 2.71213967e-09 -1.05894061e-24] [-1.63631593e-09 -2.71213967e-09 1.05895976e-24] [-9.64716896e-10 -3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 -3.62876417e-10 1.29725315e-09] [-9.64716896e-10 3.62876417e-10 1.29725315e-09] [-9.64716896e-10 -3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 -3.62876417e-10 1.29725315e-09] [-9.64716896e-10 3.62876417e-10 1.29725315e-09] [ 9.64716896e-10 3.62876417e-10 1.29725315e-09] [-9.64716896e-10 -3.62876417e-10 1.29725315e-09] [-9.64716896e-10 3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 -3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 3.62876417e-10 1.29725315e-09] [-9.64716896e-10 -3.62876417e-10 1.29725315e-09] [-9.64716896e-10 3.62876417e-10 -1.29725315e-09] [ 9.64716896e-10 -3.62876417e-10 -1.29725315e-09]] stress = [ 9.56298844e-11 4.73732309e-11 -3.54378621e-12 5.50002863e-26 -3.51502524e-32 -1.21003393e-42] energy per atom = -25.061613157637954 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0