element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 16:30:14 -1290.680386 29.550620 BFGS: 1 16:30:16 -1296.470691 29.351505 BFGS: 2 16:30:16 -1300.453261 29.177881 BFGS: 3 16:30:17 -1303.410455 29.019829 BFGS: 4 16:30:17 -1305.681607 28.872417 BFGS: 5 16:30:18 -1307.451887 28.733772 BFGS: 6 16:30:18 -1308.823029 28.602423 BFGS: 7 16:30:19 -1309.916375 28.475511 BFGS: 8 16:30:19 -1310.755173 28.352891 BFGS: 9 16:30:20 -1311.413264 28.233377 BFGS: 10 16:30:20 -1311.905146 28.116756 BFGS: 11 16:30:21 -1312.260272 28.002363 BFGS: 12 16:30:22 -1312.499223 27.889983 BFGS: 13 16:30:22 -1312.637654 27.779271 BFGS: 14 16:30:23 -1312.691445 26.788968 BFGS: 15 16:30:24 -1313.057799 26.677858 BFGS: 16 16:30:24 -1313.297849 26.569009 BFGS: 17 16:30:25 -1313.452347 26.461487 BFGS: 18 16:30:25 -1313.526079 26.355582 BFGS: 19 16:30:26 -1313.542811 26.250552 BFGS: 20 16:30:26 -1313.487640 26.147046 BFGS: 21 16:30:27 -1313.386528 26.044480 BFGS: 22 16:30:27 -1313.251918 25.942608 BFGS: 23 16:30:27 -1313.079581 25.841767 BFGS: 24 16:30:28 -1312.873181 25.742019 BFGS: 25 16:30:28 -1312.656783 25.642515 BFGS: 26 16:30:29 -1312.421609 25.543850 BFGS: 27 16:30:29 -1312.195567 25.445155 BFGS: 28 16:30:30 -1311.960012 25.347202 BFGS: 29 16:30:30 -1311.746099 25.249136 BFGS: 30 16:30:30 -1311.541113 25.151462 BFGS: 31 16:30:30 -1311.351632 25.053968 BFGS: 32 16:30:30 -1311.182863 24.956447 BFGS: 33 16:30:30 -1311.021899 24.859225 BFGS: 34 16:30:31 -1310.875992 24.762268 BFGS: 35 16:30:31 -1310.752175 24.665233 BFGS: 36 16:30:31 -1310.628682 24.568941 BFGS: 37 16:30:32 -1310.529361 24.472337 BFGS: 38 16:30:32 -1310.436133 24.376190 BFGS: 39 16:30:33 -1310.356143 24.280172 BFGS: 40 16:30:34 -1310.284010 24.184484 BFGS: 41 16:30:34 -1310.214393 24.089252 BFGS: 42 16:30:35 -1310.150230 23.994447 BFGS: 43 16:30:35 -1310.090222 23.900044 BFGS: 44 16:30:35 -1310.037574 23.805822 BFGS: 45 16:30:35 -1309.982762 23.712045 BFGS: 46 16:30:35 -1309.928987 23.618758 BFGS: 47 16:30:36 -1309.879095 23.525715 BFGS: 48 16:30:37 -1309.824340 23.433108 BFGS: 49 16:30:37 -1309.767866 23.341022 BFGS: 50 16:30:37 -1309.708736 23.249324 BFGS: 51 16:30:37 -1309.642348 23.158109 BFGS: 52 16:30:37 -1309.575768 23.067149 BFGS: 53 16:30:37 -1309.500468 22.976667 BFGS: 54 16:30:37 -1309.423814 22.886447 BFGS: 55 16:30:38 -1309.330639 22.797016 BFGS: 56 16:30:38 -1309.241394 22.707619 BFGS: 57 16:30:38 -1309.140976 22.618808 BFGS: 58 16:30:38 -1309.037254 22.530214 BFGS: 59 16:30:39 -1308.916931 22.442055 BFGS: 60 16:30:39 -1308.801078 22.354043 BFGS: 61 16:30:39 -1308.672112 22.266504 BFGS: 62 16:30:39 -1308.538432 22.179212 BFGS: 63 16:30:39 -1308.387428 22.092717 BFGS: 64 16:30:39 -1308.227332 22.006872 BFGS: 65 16:30:39 -1308.053837 21.921885 BFGS: 66 16:30:40 -1307.879415 21.837355 BFGS: 67 16:30:40 -1307.695785 21.753377 BFGS: 68 16:30:40 -1307.502633 21.670103 BFGS: 69 16:30:40 -1307.305794 22.398549 BFGS: 70 16:30:40 -1307.096128 21.504397 BFGS: 71 16:30:41 -1307.061566 21.421223 BFGS: 72 16:30:41 -1307.005217 21.338827 BFGS: 73 16:30:41 -1306.920474 21.257360 BFGS: 74 16:30:41 -1306.808641 21.176978 BFGS: 75 16:30:41 -1306.683802 21.097140 BFGS: 76 16:30:42 -1306.534489 21.018281 BFGS: 77 16:30:42 -1306.358051 20.940503 BFGS: 78 16:30:42 -1306.163708 20.863530 BFGS: 79 16:30:42 -1305.965054 20.786731 BFGS: 80 16:30:42 -1305.738158 20.710957 BFGS: 81 16:30:42 -1305.492157 20.636223 BFGS: 82 16:30:42 -1305.248715 20.561526 BFGS: 83 16:30:42 -1304.992275 20.487498 BFGS: 84 16:30:42 -1304.723409 20.414129 BFGS: 85 16:30:42 -1304.440151 21.129717 BFGS: 86 16:30:42 -1304.136678 20.267925 BFGS: 87 16:30:42 -1303.957040 20.195031 BFGS: 88 16:30:42 -1303.756144 20.122977 BFGS: 89 16:30:43 -1303.540327 20.051460 BFGS: 90 16:30:43 -1303.304785 19.980719 BFGS: 91 16:30:43 -1303.055124 19.910556 BFGS: 92 16:30:43 -1302.786792 19.841091 BFGS: 93 16:30:43 -1302.500828 19.772475 BFGS: 94 16:30:43 -1302.210982 19.704137 BFGS: 95 16:30:44 -1301.906068 19.636372 BFGS: 96 16:30:44 -1301.587189 19.569455 BFGS: 97 16:30:44 -1301.259368 19.502976 BFGS: 98 16:30:44 -1300.931895 19.436760 BFGS: 99 16:30:44 -1300.589202 19.371238 BFGS: 100 16:30:44 -1300.248648 19.305974 BFGS: 101 16:30:45 -1299.902825 19.241150 BFGS: 102 16:30:45 -1299.550180 19.176815 BFGS: 103 16:30:45 -1299.187776 19.113040 BFGS: 104 16:30:45 -1298.826227 19.049487 BFGS: 105 16:30:45 -1298.466281 18.986228 BFGS: 106 16:30:45 -1298.104515 18.923310 BFGS: 107 16:30:46 -1297.741234 18.860713 BFGS: 108 16:30:46 -1297.368758 18.798727 BFGS: 109 16:30:46 -1297.000261 18.736900 BFGS: 110 16:30:46 -1296.635879 18.675140 BFGS: 111 16:30:46 -1296.259588 18.613875 BFGS: 112 16:30:46 -1295.888289 18.552798 BFGS: 113 16:30:47 -1295.526691 18.491696 BFGS: 114 16:30:47 -1295.166497 18.430775 BFGS: 115 16:30:47 -1294.797391 18.370207 BFGS: 116 16:30:47 -1294.436406 18.309610 BFGS: 117 16:30:47 -1294.017182 18.251849 BFGS: 118 16:30:47 -1293.664202 18.191491 BFGS: 119 16:30:47 -1293.308973 18.131428 BFGS: 120 16:30:48 -1292.959812 18.071284 BFGS: 121 16:30:48 -1292.603828 18.011391 BFGS: 122 16:30:48 -1292.244991 17.951916 BFGS: 123 16:30:48 -1291.891564 17.892329 BFGS: 124 16:30:48 -1291.547141 17.832560 BFGS: 125 16:30:48 -1291.202955 17.772900 BFGS: 126 16:30:48 -1290.854313 17.713501 BFGS: 127 16:30:48 -1290.508914 17.654083 BFGS: 128 16:30:48 -1290.159915 17.594868 BFGS: 129 16:30:48 -1289.810616 17.535738 BFGS: 130 16:30:48 -1289.458281 17.476780 BFGS: 131 16:30:48 -1289.091722 17.418200 BFGS: 132 16:30:48 -1288.730942 17.359637 BFGS: 133 16:30:48 -1288.360424 17.301484 BFGS: 134 16:30:49 -1287.987804 17.243414 BFGS: 135 16:30:49 -1287.610083 17.185691 BFGS: 136 16:30:49 -1287.222523 17.128214 BFGS: 137 16:30:49 -1286.817777 17.071375 BFGS: 138 16:30:49 -1286.406133 17.014832 BFGS: 139 16:30:49 -1285.986673 16.958496 BFGS: 140 16:30:50 -1285.548817 16.902687 BFGS: 141 16:30:50 -1285.112846 16.847035 BFGS: 142 16:30:50 -1284.665679 16.791793 BFGS: 143 16:30:50 -1284.192971 16.737462 BFGS: 144 16:30:50 -1283.721686 16.683149 BFGS: 145 16:30:50 -1283.241473 16.629180 BFGS: 146 16:30:51 -1282.741951 16.575992 BFGS: 147 16:30:51 -1282.240158 16.522904 BFGS: 148 16:30:51 -1281.728035 16.470252 BFGS: 149 16:30:51 -1281.197637 16.418351 BFGS: 150 16:30:52 -1280.666454 16.366511 BFGS: 151 16:30:52 -1280.122153 16.315259 BFGS: 152 16:30:52 -1279.573889 16.264306 BFGS: 153 16:30:52 -1279.014103 16.213909 BFGS: 154 16:30:52 -1278.451369 16.163762 BFGS: 155 16:30:52 -1277.882754 16.113904 BFGS: 156 16:30:52 -1277.304899 16.064657 BFGS: 157 16:30:52 -1276.718380 16.015747 BFGS: 158 16:30:52 -1276.132587 15.967224 BFGS: 159 16:30:52 -1275.548267 15.918859 BFGS: 160 16:30:52 -1274.958085 15.870881 BFGS: 161 16:30:52 -1274.371156 15.823106 BFGS: 162 16:30:53 -1273.776094 15.775789 BFGS: 163 16:30:53 -1273.190297 15.728516 BFGS: 164 16:30:53 -1272.609801 15.681313 BFGS: 165 16:30:53 -1272.029300 15.634442 BFGS: 166 16:30:53 -1271.448467 15.587868 BFGS: 167 16:30:54 -1270.876840 15.541291 BFGS: 168 16:30:54 -1270.310824 15.494807 BFGS: 169 16:30:54 -1269.751498 15.448382 BFGS: 170 16:30:54 -1269.199715 15.401975 BFGS: 171 16:30:55 -1268.652011 15.355649 BFGS: 172 16:30:55 -1268.113226 15.309303 BFGS: 173 16:30:55 -1267.579469 15.262749 BFGS: 174 16:30:55 -1267.063624 15.216012 BFGS: 175 16:30:55 -1266.559008 15.169056 BFGS: 176 16:30:55 -1266.061035 15.121937 BFGS: 177 16:30:55 -1265.571235 15.074577 BFGS: 178 16:30:55 -1265.088641 15.026968 BFGS: 179 16:30:55 -1264.604872 14.979236 BFGS: 180 16:30:56 -1264.135787 14.931152 BFGS: 181 16:30:56 -1263.670723 14.882858 BFGS: 182 16:30:56 -1263.209239 14.834435 BFGS: 183 16:30:56 -1262.752712 14.785898 BFGS: 184 16:30:56 -1262.304942 14.737031 BFGS: 185 16:30:56 -1261.865489 14.687988 BFGS: 186 16:30:56 -1261.425313 14.638835 BFGS: 187 16:30:56 -1260.988253 14.589565 BFGS: 188 16:30:56 -1260.548250 14.540227 BFGS: 189 16:30:56 -1260.113425 14.490865 BFGS: 190 16:30:56 -1259.684013 14.441361 BFGS: 191 16:30:56 -1259.253699 14.391821 BFGS: 192 16:30:56 -1258.823667 14.342261 BFGS: 193 16:30:56 -1258.389737 14.292772 BFGS: 194 16:30:56 -1257.955481 14.243381 BFGS: 195 16:30:56 -1257.520542 14.193911 BFGS: 196 16:30:56 -1257.088703 14.144439 BFGS: 197 16:30:56 -1256.655575 14.095023 BFGS: 198 16:30:57 -1256.212814 14.045938 BFGS: 199 16:30:57 -1255.776504 13.996669 BFGS: 200 16:30:57 -1255.338292 13.947490 BFGS: 201 16:30:57 -1254.898969 13.898486 BFGS: 202 16:30:57 -1254.456424 13.849423 BFGS: 203 16:30:58 -1254.009428 13.800564 BFGS: 204 16:30:58 -1253.555816 13.752011 BFGS: 205 16:30:58 -1253.101838 13.703461 BFGS: 206 16:30:58 -1252.645162 13.655109 BFGS: 207 16:30:58 -1252.189975 13.606742 BFGS: 208 16:30:58 -1251.723830 13.558770 BFGS: 209 16:30:58 -1251.263185 13.510668 BFGS: 210 16:30:58 -1250.787691 13.463103 BFGS: 211 16:30:59 -1250.321850 13.415254 BFGS: 212 16:30:59 -1249.853159 13.367624 BFGS: 213 16:30:59 -1249.381899 13.319942 BFGS: 214 16:30:59 -1248.903888 13.272513 BFGS: 215 16:30:59 -1248.427397 13.225168 BFGS: 216 16:30:59 -1247.948274 13.177942 BFGS: 217 16:30:59 -1247.466620 13.130831 BFGS: 218 16:30:59 -1246.982255 13.083834 BFGS: 219 16:30:59 -1246.491420 13.037050 BFGS: 220 16:30:59 -1246.002027 12.990266 BFGS: 221 16:31:00 -1245.510109 12.943584 BFGS: 222 16:31:00 -1245.015705 12.896998 BFGS: 223 16:31:00 -1244.514620 12.850639 BFGS: 224 16:31:00 -1244.010926 12.804328 BFGS: 225 16:31:00 -1243.508877 12.758009 BFGS: 226 16:31:00 -1242.999980 12.711933 BFGS: 227 16:31:00 -1242.488430 12.665842 BFGS: 228 16:31:00 -1241.957671 12.620230 BFGS: 229 16:31:00 -1241.440671 12.574335 BFGS: 230 16:31:00 -1240.924856 12.528390 BFGS: 231 16:31:01 -1240.406046 12.482517 BFGS: 232 16:31:01 -1239.879888 12.436771 BFGS: 233 16:31:01 -1239.354632 12.391032 BFGS: 234 16:31:01 -1238.826049 12.345355 BFGS: 235 16:31:01 -1238.293838 12.299741 BFGS: 236 16:31:01 -1237.757984 12.254188 BFGS: 237 16:31:01 -1237.218340 12.208694 BFGS: 238 16:31:01 -1236.664171 12.163574 BFGS: 239 16:31:01 -1236.115959 12.118206 BFGS: 240 16:31:01 -1235.559196 12.072954 BFGS: 241 16:31:01 -1235.001819 12.027707 BFGS: 242 16:31:02 -1234.439443 11.982525 BFGS: 243 16:31:02 -1233.871744 11.937411 BFGS: 244 16:31:02 -1233.302524 11.892305 BFGS: 245 16:31:02 -1232.715327 11.847498 BFGS: 246 16:31:02 -1232.130038 11.802609 BFGS: 247 16:31:02 -1231.534263 11.757959 BFGS: 248 16:31:02 -1230.935731 11.713240 BFGS: 249 16:31:02 -1230.325977 11.668771 BFGS: 250 16:31:02 -1229.708791 11.624404 BFGS: 251 16:31:02 -1229.083864 11.580111 BFGS: 252 16:31:02 -1228.450750 11.535854 BFGS: 253 16:31:02 -1227.813197 11.491667 BFGS: 254 16:31:02 -1227.162768 11.447634 BFGS: 255 16:31:03 -1226.507168 11.403712 BFGS: 256 16:31:03 -1225.833903 11.360094 BFGS: 257 16:31:03 -1225.150735 11.316785 BFGS: 258 16:31:03 -1224.465618 11.273327 BFGS: 259 16:31:03 -1223.770780 11.230041 BFGS: 260 16:31:03 -1223.064462 11.186937 BFGS: 261 16:31:03 -1222.347030 11.144024 BFGS: 262 16:31:03 -1221.616209 11.101312 BFGS: 263 16:31:03 -1220.871702 11.059034 BFGS: 264 16:31:03 -1220.115397 11.016683 BFGS: 265 16:31:03 -1219.347116 10.974690 BFGS: 266 16:31:04 -1218.562418 10.933096 BFGS: 267 16:31:04 -1217.773787 10.891497 BFGS: 268 16:31:04 -1216.964233 10.850366 BFGS: 269 16:31:04 -1216.150324 10.809266 BFGS: 270 16:31:04 -1215.315510 10.768720 BFGS: 271 16:31:04 -1214.476148 10.728136 BFGS: 272 16:31:04 -1213.624151 10.687820 BFGS: 273 16:31:04 -1212.759200 10.647776 BFGS: 274 16:31:04 -1211.881475 10.608008 BFGS: 275 16:31:04 -1210.984957 10.568725 BFGS: 276 16:31:04 -1210.069699 10.529825 BFGS: 277 16:31:05 -1209.146171 10.490951 BFGS: 278 16:31:05 -1208.218276 10.452295 BFGS: 279 16:31:05 -1207.278305 10.413917 BFGS: 280 16:31:05 -1206.322058 10.375901 BFGS: 281 16:31:05 -1205.349842 10.338307 BFGS: 282 16:31:05 -1204.370088 10.300905 BFGS: 283 16:31:05 -1203.382891 10.263621 BFGS: 284 16:31:05 -1202.380474 10.226751 BFGS: 285 16:31:05 -1201.371241 10.189991 BFGS: 286 16:31:06 -1200.345121 10.153677 BFGS: 287 16:31:06 -1199.312616 10.117536 BFGS: 288 16:31:06 -1198.272003 10.081459 BFGS: 289 16:31:06 -1197.217432 10.045728 BFGS: 290 16:31:06 -1196.157362 10.010216 BFGS: 291 16:31:06 -1195.087952 9.974939 BFGS: 292 16:31:06 -1194.001222 9.940150 BFGS: 293 16:31:06 -1192.905900 9.905499 BFGS: 294 16:31:06 -1191.810297 9.870883 BFGS: 295 16:31:06 -1190.706579 9.836477 BFGS: 296 16:31:06 -1189.594989 9.811880 BFGS: 297 16:31:06 -1188.475814 9.791423 BFGS: 298 16:31:06 -1187.337134 9.771316 BFGS: 299 16:31:06 -1186.203900 9.750898 BFGS: 300 16:31:07 -1185.053418 9.608104 BFGS: 301 16:31:07 -1183.911280 9.588051 BFGS: 302 16:31:07 -1182.752274 9.058693 BFGS: 303 16:31:07 -1181.616534 9.294097 BFGS: 304 16:31:07 -1180.467835 9.020201 BFGS: 305 16:31:07 -1179.322983 9.000913 BFGS: 306 16:31:07 -1178.172406 8.981745 BFGS: 307 16:31:07 -1177.017060 9.215721 BFGS: 308 16:31:07 -1175.849310 8.943174 BFGS: 309 16:31:07 -1174.690840 9.428636 BFGS: 310 16:31:07 -1173.518223 8.903246 BFGS: 311 16:31:07 -1172.358438 9.135098 BFGS: 312 16:31:07 -1171.194847 8.863084 BFGS: 313 16:31:07 -1170.019076 8.843751 BFGS: 314 16:31:08 -1168.848732 9.325733 BFGS: 315 16:31:08 -1167.679710 8.803604 BFGS: 316 16:31:08 -1166.530312 8.783617 BFGS: 317 16:31:08 -1165.376704 8.764078 BFGS: 318 16:31:08 -1164.221068 8.744827 BFGS: 319 16:31:08 -1163.067931 9.224078 BFGS: 320 16:31:08 -1161.913399 8.954568 BFGS: 321 16:31:08 -1160.763477 8.687099 BFGS: 322 16:31:08 -1159.632295 9.164788 BFGS: 323 16:31:08 -1158.503445 8.896370 BFGS: 324 16:31:08 -1157.386125 8.629953 BFGS: 325 16:31:09 -1156.271597 8.611936 BFGS: 326 16:31:09 -1155.166368 9.088004 BFGS: 327 16:31:09 -1154.059239 8.821361 BFGS: 328 16:31:09 -1152.962183 8.557481 BFGS: 329 16:31:09 -1151.880799 8.785430 BFGS: 330 16:31:09 -1150.801272 8.522481 BFGS: 331 16:31:09 -1149.733013 8.505556 BFGS: 332 16:31:09 -1148.665208 8.733336 BFGS: 333 16:31:09 -1147.599417 8.472179 BFGS: 334 16:31:09 -1146.545808 8.455922 BFGS: 335 16:31:09 -1145.501760 8.928620 BFGS: 336 16:31:09 -1144.457860 8.422853 BFGS: 337 16:31:10 -1143.434876 8.407053 BFGS: 338 16:31:10 -1142.412290 8.391558 BFGS: 339 16:31:10 -1141.399303 8.617951 BFGS: 340 16:31:10 -1140.387731 8.360547 BFGS: 341 16:31:10 -1139.385866 8.345722 BFGS: 342 16:31:10 -1138.393250 8.330999 BFGS: 343 16:31:10 -1137.397824 8.316537 BFGS: 344 16:31:10 -1136.412241 8.302540 BFGS: 345 16:31:10 -1135.437198 8.527900 BFGS: 346 16:31:10 -1134.464380 8.512904 BFGS: 347 16:31:11 -1133.492868 8.259503 BFGS: 348 16:31:11 -1132.541137 8.245842 BFGS: 349 16:31:11 -1131.591305 8.232351 BFGS: 350 16:31:11 -1130.651975 8.218979 BFGS: 351 16:31:11 -1129.718902 8.205718 BFGS: 352 16:31:11 -1128.792358 8.192540 BFGS: 353 16:31:11 -1127.867977 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Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.980332677220755e-08 eV/Angstrom Maximum stress component: 2.603978127215725e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33333333 0.66666667 0.97016472] [0.66666666 0.33333334 0.02983528] [0.33333333 0.66666667 0.68339852] [0.66666666 0.33333334 0.31660148] [0.08221156 0.91778844 0.37754572] [0.08221156 0.16442314 0.37754572] [0.83557686 0.91778844 0.37754572] [0.91778843 0.08221157 0.62245428] [0.16442313 0.08221157 0.62245428] [0.91778843 0.83557687 0.62245428] [0.24538002 0.75461998 0.18683272] [0.24538002 0.49076004 0.18683272] [0.50923996 0.75461998 0.18683272] [0.75461998 0.24538002 0.81316728] [0.49076004 0.24538002 0.81316728] [0.75461998 0.50923996 0.81316728] [0.08645731 0.91354269 0.11895851] [0.08645731 0.17291463 0.11895851] [0.82708537 0.91354269 0.11895851] [0.91354268 0.08645732 0.88104149] [0.17291462 0.08645732 0.88104149] [0.91354268 0.82708538 0.88104149] [0.67231277 0.12503478 0.55621437] [0.87496522 0.547278 0.55621437] [0.452722 0.32768723 0.55621437] [0.12503477 0.67231278 0.44378563] [0.54727799 0.87496523 0.44378563] [0.32768722 0.45272201 0.44378563] [0.32768722 0.87496523 0.44378563] [0.12503477 0.45272201 0.44378563] [0.54727799 0.67231278 0.44378563] [0.87496522 0.32768723 0.55621437] [0.452722 0.12503478 0.55621437] [0.67231277 0.547278 0.55621437] [0.69004699 0.6213746 0.29327366] [0.3786254 0.06867241 0.29327366] [0.93132759 0.30995301 0.29327366] [0.62137459 0.690047 0.70672634] [0.0686724 0.37862541 0.70672634] [0.309953 0.9313276 0.70672634] [0.309953 0.37862541 0.70672634] [0.62137459 0.9313276 0.70672634] [0.0686724 0.690047 0.70672634] [0.3786254 0.30995301 0.29327366] [0.93132759 0.6213746 0.29327366] [0.69004699 0.06867241 0.29327366] [0.67158395 0.07804818 0.08044491] [0.92195182 0.59353578 0.08044491] [0.40646422 0.32841605 0.08044491] [0.07804818 0.67158396 0.91955509] [0.59353577 0.92195182 0.91955509] [0.32841604 0.40646423 0.91955509] [0.32841604 0.92195182 0.91955509] [0.07804818 0.40646423 0.91955509] [0.59353577 0.67158396 0.91955509] [0.92195182 0.32841605 0.08044491] [0.40646422 0.07804818 0.08044491] [0.67158395 0.59353578 0.08044491]] cellpar = Cell([[24.902795135121163, -1.1448140703995494e-17, 1.938911870838403e-36], [-12.451397567560582, 21.56645321225447, -1.0569356387700436e-36], [-1.9568942250623134e-36, -3.7566933199809464e-36, 25.788513139182946]]) forces = [[ 2.74654791e-23 4.75716053e-23 9.61174140e-09] [-4.11982187e-23 -2.37858026e-23 -9.61174140e-09] [-2.64958378e-47 -5.08646485e-47 3.49169747e-10] [ 2.64958378e-47 5.08646485e-47 -3.49169747e-10] [-2.01997706e-08 1.16623430e-08 -6.40221513e-09] [ 3.84160170e-22 -2.33246860e-08 -6.40221513e-09] [ 2.01997706e-08 1.16623430e-08 -6.40221513e-09] [ 2.01997706e-08 -1.16623430e-08 6.40221513e-09] [-2.01997706e-08 -1.16623430e-08 6.40221513e-09] [-2.76014846e-22 2.33246860e-08 6.40221513e-09] [ 1.51019926e-09 -8.71913951e-10 -3.62224640e-09] [ 2.74677422e-22 1.74382790e-09 -3.62224640e-09] [-1.51019926e-09 -8.71913951e-10 -3.62224640e-09] [-1.51019926e-09 8.71913951e-10 3.62224640e-09] [ 1.51019926e-09 8.71913951e-10 3.62224640e-09] [ 5.50613859e-23 -1.74382790e-09 3.62224640e-09] [-2.04998401e-10 1.18355882e-10 -1.19083310e-09] [-6.06967533e-27 -2.36711764e-10 -1.19083310e-09] [ 2.04998401e-10 1.18355882e-10 -1.19083310e-09] [ 2.04998401e-10 -1.18355882e-10 1.19083310e-09] [-2.04998401e-10 -1.18355882e-10 1.19083310e-09] [-1.09869258e-22 2.36711764e-10 1.19083310e-09] [-2.98033268e-08 4.30374163e-09 -2.33984971e-09] [ 1.11745138e-08 -2.79623089e-08 -2.33984971e-09] [ 1.86288130e-08 2.36585673e-08 -2.33984971e-09] [ 1.86288130e-08 -2.36585673e-08 2.33984971e-09] [-2.98033268e-08 -4.30374163e-09 2.33984971e-09] [ 1.11745138e-08 2.79623089e-08 2.33984971e-09] [ 2.98033268e-08 -4.30374163e-09 2.33984971e-09] [-1.11745138e-08 2.79623089e-08 2.33984971e-09] [-1.86288130e-08 -2.36585673e-08 2.33984971e-09] [-1.86288130e-08 2.36585673e-08 -2.33984971e-09] [ 2.98033268e-08 4.30374163e-09 -2.33984971e-09] [-1.11745138e-08 -2.79623089e-08 -2.33984971e-09] [ 6.10259838e-10 1.40755131e-10 5.64122542e-11] [-4.27027439e-10 4.58122957e-10 5.64122542e-11] [-1.83232399e-10 -5.98878088e-10 5.64122542e-11] [-1.83232399e-10 5.98878088e-10 -5.64122542e-11] [ 6.10259838e-10 -1.40755131e-10 -5.64122542e-11] [-4.27027439e-10 -4.58122957e-10 -5.64122542e-11] [-6.10259838e-10 -1.40755131e-10 -5.64122542e-11] [ 4.27027439e-10 -4.58122957e-10 -5.64122542e-11] [ 1.83232399e-10 5.98878088e-10 -5.64122542e-11] [ 1.83232399e-10 -5.98878088e-10 5.64122542e-11] [-6.10259838e-10 1.40755131e-10 5.64122542e-11] [ 4.27027439e-10 4.58122957e-10 5.64122542e-11] [ 6.58835393e-09 -2.19499548e-10 -1.28762424e-10] [-3.10408478e-09 5.81543165e-09 -1.28762424e-10] [-3.48426915e-09 -5.59593210e-09 -1.28762424e-10] [-3.48426915e-09 5.59593210e-09 1.28762424e-10] [ 6.58835393e-09 2.19499548e-10 1.28762424e-10] [-3.10408478e-09 -5.81543165e-09 1.28762424e-10] [-6.58835393e-09 2.19499548e-10 1.28762424e-10] [ 3.10408478e-09 -5.81543165e-09 1.28762424e-10] [ 3.48426915e-09 5.59593210e-09 1.28762424e-10] [ 3.48426915e-09 -5.59593210e-09 -1.28762424e-10] [-6.58835393e-09 -2.19499548e-10 -1.28762424e-10] [ 3.10408478e-09 5.81543165e-09 -1.28762424e-10]] stress = [-2.60397813e-11 -2.60397813e-11 1.76821722e-12 -3.17288284e-26 2.71833090e-42 -6.30999637e-24] energy per atom = -11.941976171586331 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0