element(s): ['O', 'P'] AFLOW prototype label: A5B2_oF56_43_a2b_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.7032', '0.76205158', '0.14162556', '0.47610414', '0.77101012', '0.080536763', '0.72683853', '0.87461361', '0.18887078', '0.74192003', '0.80991494', '0.15258521', '0.23015437'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'P'] representative atom coordinates = [[0. 0. 0.22610414] [0.66946324 0.02101012 0.22683853] [0.56112922 0.12461361 0.24192003] [0.59741479 0.05991494 0.73015437]] spacegroup = 43 cell = [[12.7287, 0, 0], [0, 16.7032, 0], [0, 0, 2.3656]] ========================================= Step Time Energy fmax BFGS: 0 18:13:30 -535.532903 30.9586 BFGS: 1 18:13:30 -575.804296 17.5495 BFGS: 2 18:13:30 -592.038184 16.2164 BFGS: 3 18:13:30 -601.627402 12.6382 BFGS: 4 18:13:30 -606.835200 8.9082 BFGS: 5 18:13:30 -609.770697 8.2708 BFGS: 6 18:13:30 -611.980779 8.8189 BFGS: 7 18:13:30 -613.735009 9.1156 BFGS: 8 18:13:30 -615.285287 9.3774 BFGS: 9 18:13:31 -616.729168 9.6130 BFGS: 10 18:13:31 -618.114642 9.8036 BFGS: 11 18:13:31 -619.473110 9.9799 BFGS: 12 18:13:31 -620.820783 10.1490 BFGS: 13 18:13:31 -622.167721 10.3125 BFGS: 14 18:13:31 -623.514957 10.4832 BFGS: 15 18:13:32 -624.865527 10.6493 BFGS: 16 18:13:33 -626.222246 10.8110 BFGS: 17 18:13:34 -627.585837 10.9727 BFGS: 18 18:13:34 -628.959115 11.1347 BFGS: 19 18:13:35 -630.345387 11.2988 BFGS: 20 18:13:36 -631.751613 11.4648 BFGS: 21 18:13:36 -633.182102 11.6320 BFGS: 22 18:13:37 -634.641033 11.8181 BFGS: 23 18:13:38 -636.136124 11.9942 BFGS: 24 18:13:38 -637.676227 12.1767 BFGS: 25 18:13:39 -639.274298 12.3673 BFGS: 26 18:13:40 -640.947289 12.5686 BFGS: 27 18:13:41 -642.717399 12.7835 BFGS: 28 18:13:42 -644.613166 13.0152 BFGS: 29 18:13:42 -646.669842 13.2674 BFGS: 30 18:13:42 -648.928300 13.5433 BFGS: 31 18:13:42 -651.432420 13.8453 BFGS: 32 18:13:43 -654.227171 14.1760 BFGS: 33 18:13:44 -657.358383 14.5357 BFGS: 34 18:13:45 -660.878722 14.9223 BFGS: 35 18:13:45 -664.850389 15.3368 BFGS: 36 18:13:46 -669.348979 15.7832 BFGS: 37 18:13:46 -674.450848 16.2564 BFGS: 38 18:13:47 -680.231828 16.7469 BFGS: 39 18:13:47 -686.736715 17.2337 BFGS: 40 18:13:48 -693.943820 17.6720 BFGS: 41 18:13:48 -701.699840 17.9792 BFGS: 42 18:13:49 -709.857624 18.0150 BFGS: 43 18:13:49 -717.288976 17.6887 BFGS: 44 18:13:49 -723.022638 17.1742 BFGS: 45 18:13:50 -727.626588 16.7010 BFGS: 46 18:13:51 -731.674713 16.7279 BFGS: 47 18:13:51 -735.547060 16.7568 BFGS: 48 18:13:51 -739.445373 16.7852 BFGS: 49 18:13:52 -743.597761 16.8332 BFGS: 50 18:13:52 -748.001511 16.8799 BFGS: 51 18:13:53 -752.586793 16.9038 BFGS: 52 18:13:53 -757.255932 16.8581 BFGS: 53 18:13:53 -761.756321 16.7002 BFGS: 54 18:13:54 -765.532297 16.4086 BFGS: 55 18:13:55 -768.499933 16.0814 BFGS: 56 18:13:55 -770.767809 15.8115 BFGS: 57 18:13:55 -772.581242 15.6150 BFGS: 58 18:13:56 -774.175306 15.4686 BFGS: 59 18:13:56 -775.653908 15.3559 BFGS: 60 18:13:57 -777.068292 15.2731 BFGS: 61 18:13:57 -778.446366 15.2527 BFGS: 62 18:13:58 -779.804894 15.2400 BFGS: 63 18:13:58 -781.154937 15.2213 BFGS: 64 18:13:59 -782.501558 15.2040 BFGS: 65 18:13:59 -783.849275 15.1854 BFGS: 66 18:14:00 -785.201034 15.1706 BFGS: 67 18:14:00 -786.565721 15.1610 BFGS: 68 18:14:01 -787.953165 15.1547 BFGS: 69 18:14:01 -789.368162 15.1511 BFGS: 70 18:14:02 -790.814222 15.1513 BFGS: 71 18:14:02 -792.294837 15.1546 BFGS: 72 18:14:03 -793.812677 15.1613 BFGS: 73 18:14:03 -795.368739 15.1689 BFGS: 74 18:14:04 -796.964342 15.2051 BFGS: 75 18:14:04 -798.602341 15.2756 BFGS: 76 18:14:05 -800.262869 15.3517 BFGS: 77 18:14:05 -801.934585 15.4295 BFGS: 78 18:14:06 -803.618228 15.5100 BFGS: 79 18:14:06 -805.314529 15.5928 BFGS: 80 18:14:07 -807.024170 15.6778 BFGS: 81 18:14:08 -808.747766 15.7649 BFGS: 82 18:14:09 -810.486192 15.8609 BFGS: 83 18:14:09 -812.239428 15.9521 BFGS: 84 18:14:10 -814.008308 16.0454 BFGS: 85 18:14:10 -815.793500 16.1475 BFGS: 86 18:14:11 -817.593333 16.2435 BFGS: 87 18:14:11 -819.410380 16.3484 BFGS: 88 18:14:12 -821.248628 16.4482 BFGS: 89 18:14:12 -823.105263 16.5503 BFGS: 90 18:14:13 -824.980679 16.6545 BFGS: 91 18:14:13 -826.875717 16.7642 BFGS: 92 18:14:14 -828.792385 16.8744 BFGS: 93 18:14:14 -830.729236 16.9844 BFGS: 94 18:14:15 -832.687148 17.0963 BFGS: 95 18:14:16 -834.666926 17.2111 BFGS: 96 18:14:16 -836.670138 17.3265 BFGS: 97 18:14:16 -838.696833 17.4482 BFGS: 98 18:14:17 -840.748562 17.5774 BFGS: 99 18:14:17 -842.825506 17.6974 BFGS: 100 18:14:17 -844.927516 17.8191 BFGS: 101 18:14:18 -847.055437 17.9421 BFGS: 102 18:14:18 -849.210686 18.0700 BFGS: 103 18:14:18 -851.395053 18.1956 BFGS: 104 18:14:19 -853.608586 18.3285 BFGS: 105 18:14:19 -855.850192 18.4615 BFGS: 106 18:14:19 -858.123286 18.5897 BFGS: 107 18:14:20 -860.430651 18.7180 BFGS: 108 18:14:20 -862.774059 18.8462 BFGS: 109 18:14:20 -865.155566 18.9740 BFGS: 110 18:14:21 -867.577566 19.1010 BFGS: 111 18:14:21 -870.042862 19.2269 BFGS: 112 18:14:22 -872.554762 19.3512 BFGS: 113 18:14:22 -875.117218 19.4735 BFGS: 114 18:14:23 -877.735613 19.5955 BFGS: 115 18:14:23 -880.417318 19.7117 BFGS: 116 18:14:24 -883.167324 19.8243 BFGS: 117 18:14:24 -885.994698 19.9324 BFGS: 118 18:14:25 -888.870513 20.0339 BFGS: 119 18:14:25 -891.798687 20.1300 BFGS: 120 18:14:25 -894.786637 20.2232 BFGS: 121 18:14:26 -897.847762 20.3005 BFGS: 122 18:14:27 -900.995677 20.3684 BFGS: 123 18:14:27 -904.250852 20.4260 BFGS: 124 18:14:27 -907.639844 20.4879 BFGS: 125 18:14:28 -911.195548 20.5240 BFGS: 126 18:14:28 -914.940390 20.5543 BFGS: 127 18:14:28 -918.899401 20.8572 BFGS: 128 18:14:29 -923.089260 21.1613 BFGS: 129 18:14:29 -927.508734 21.4421 BFGS: 130 18:14:30 -932.139764 21.6878 BFGS: 131 18:14:30 -936.923563 21.8642 BFGS: 132 18:14:31 -941.725384 21.9390 BFGS: 133 18:14:32 -946.524170 21.8667 BFGS: 134 18:14:32 -951.190255 21.6303 BFGS: 135 18:14:32 -954.891921 21.3905 BFGS: 136 18:14:33 -957.880080 21.2251 BFGS: 137 18:14:33 -960.554521 21.1161 BFGS: 138 18:14:34 -963.082136 21.0444 BFGS: 139 18:14:35 -965.541451 20.9943 BFGS: 140 18:14:35 -967.974477 20.9858 BFGS: 141 18:14:35 -970.404683 20.9739 BFGS: 142 18:14:36 -972.849206 20.9734 BFGS: 143 18:14:37 -975.316821 20.9932 BFGS: 144 18:14:37 -977.804946 21.0086 BFGS: 145 18:14:38 -980.314094 21.0303 BFGS: 146 18:14:39 -982.839117 21.0576 BFGS: 147 18:14:40 -985.391657 21.0918 BFGS: 148 18:14:41 -987.985018 21.1273 BFGS: 149 18:14:41 -990.626158 21.1690 BFGS: 150 18:14:41 -993.318401 21.2174 BFGS: 151 18:14:42 -996.013220 21.2714 BFGS: 152 18:14:44 -998.657565 21.3290 BFGS: 153 18:14:45 -1001.250038 21.3922 BFGS: 154 18:14:45 -1003.793911 21.4675 BFGS: 155 18:14:46 -1006.295124 21.5345 BFGS: 156 18:14:46 -1008.750581 21.6045 BFGS: 157 18:14:47 -1011.162927 21.6774 BFGS: 158 18:14:47 -1013.537020 21.7520 BFGS: 159 18:14:47 -1015.875054 21.8282 BFGS: 160 18:14:48 -1018.179199 21.9117 BFGS: 161 18:14:49 -1020.453486 21.9907 BFGS: 162 18:14:49 -1022.698578 22.0694 BFGS: 163 18:14:50 -1024.914006 22.1486 BFGS: 164 18:14:51 -1027.103606 22.2277 BFGS: 165 18:14:51 -1029.267384 22.3107 BFGS: 166 18:14:52 -1031.413027 22.3875 BFGS: 167 18:14:52 -1033.549815 22.4735 BFGS: 168 18:14:53 -1035.683491 22.5513 BFGS: 169 18:14:53 -1037.810800 22.6321 BFGS: 170 18:14:53 -1039.928158 22.7055 BFGS: 171 18:14:54 -1042.050403 22.7733 BFGS: 172 18:14:54 -1044.163901 22.8405 BFGS: 173 18:14:54 -1046.281042 22.9027 BFGS: 174 18:14:55 -1048.395159 22.9667 BFGS: 175 18:14:55 -1050.514330 23.0223 BFGS: 176 18:14:56 -1052.635456 23.0747 BFGS: 177 18:14:57 -1054.764011 23.1251 BFGS: 178 18:14:58 -1056.902388 23.1723 BFGS: 179 18:14:58 -1059.048193 23.2138 BFGS: 180 18:14:59 -1061.208840 23.2511 BFGS: 181 18:14:59 -1063.384937 23.2885 BFGS: 182 18:14:59 -1065.583113 23.3196 BFGS: 183 18:15:00 -1067.804654 23.3486 BFGS: 184 18:15:00 -1070.055219 23.3772 BFGS: 185 18:15:01 -1072.336909 23.4049 BFGS: 186 18:15:01 -1074.656329 23.4310 BFGS: 187 18:15:02 -1077.013752 23.4583 BFGS: 188 18:15:03 -1079.378058 23.4889 BFGS: 189 18:15:03 -1081.743899 23.5204 BFGS: 190 18:15:04 -1084.133445 23.5571 BFGS: 191 18:15:05 -1086.569366 23.5926 BFGS: 192 18:15:06 -1089.081376 23.6315 BFGS: 193 18:15:06 -1091.702585 23.6778 BFGS: 194 18:15:07 -1094.476436 23.7303 BFGS: 195 18:15:08 -1097.443763 23.7978 BFGS: 196 18:15:08 -1100.658816 23.8835 BFGS: 197 18:15:09 -1104.156344 23.9825 BFGS: 198 18:15:09 -1107.986101 24.0993 BFGS: 199 18:15:10 -1112.194626 24.2397 BFGS: 200 18:15:11 -1116.851384 24.4025 BFGS: 201 18:15:11 -1122.042238 24.5936 BFGS: 202 18:15:12 -1127.869438 24.8187 BFGS: 203 18:15:12 -1134.435403 25.0580 BFGS: 204 18:15:13 -1141.520766 25.2930 BFGS: 205 18:15:13 -1149.064621 25.5105 BFGS: 206 18:15:14 -1156.880625 25.6753 BFGS: 207 18:15:14 -1164.557956 25.7279 BFGS: 208 18:15:15 -1171.139138 25.6686 BFGS: 209 18:15:15 -1176.312414 25.5328 BFGS: 210 18:15:16 -1180.416269 25.3992 BFGS: 211 18:15:16 -1183.872043 25.2592 BFGS: 212 18:15:17 -1186.867132 25.1340 BFGS: 213 18:15:17 -1189.553650 25.0146 BFGS: 214 18:15:18 -1191.956755 24.9231 BFGS: 215 18:15:18 -1194.175304 24.8236 BFGS: 216 18:15:19 -1196.159491 24.7735 BFGS: 217 18:15:19 -1198.055906 24.6827 BFGS: 218 18:15:20 -1199.733019 24.6744 BFGS: 219 18:15:20 -1201.363025 24.6029 BFGS: 220 18:15:21 -1202.836732 24.6026 BFGS: 221 18:15:21 -1204.235781 24.5743 BFGS: 222 18:15:22 -1205.534980 24.5711 BFGS: 223 18:15:23 -1206.762415 24.5670 BFGS: 224 18:15:23 -1207.916797 24.5762 BFGS: 225 18:15:24 -1209.010373 24.5878 BFGS: 226 18:15:24 -1210.048148 24.6072 BFGS: 227 18:15:24 -1211.038113 24.6300 BFGS: 228 18:15:25 -1211.984505 24.6580 BFGS: 229 18:15:25 -1212.893767 24.6895 BFGS: 230 18:15:26 -1213.767666 24.7235 BFGS: 231 18:15:26 -1214.610859 24.8714 BFGS: 232 18:15:27 -1215.428364 25.1187 BFGS: 233 18:15:27 -1216.223832 25.3545 BFGS: 234 18:15:28 -1216.999861 25.5719 BFGS: 235 18:15:28 -1217.759378 25.7822 BFGS: 236 18:15:29 -1218.503849 25.9775 BFGS: 237 18:15:29 -1219.236268 26.1695 BFGS: 238 18:15:30 -1219.957831 26.3509 BFGS: 239 18:15:31 -1220.670474 26.5244 BFGS: 240 18:15:31 -1221.374666 26.6938 BFGS: 241 18:15:32 -1222.070821 26.8560 BFGS: 242 18:15:32 -1222.761752 27.0137 BFGS: 243 18:15:33 -1223.446912 27.1650 BFGS: 244 18:15:34 -1224.127921 27.3140 BFGS: 245 18:15:34 -1224.807162 27.4592 BFGS: 246 18:15:35 -1225.485004 27.6008 BFGS: 247 18:15:36 -1226.160787 27.7393 BFGS: 248 18:15:37 -1226.835658 27.8765 BFGS: 249 18:15:37 -1227.509491 28.0103 BFGS: 250 18:15:38 -1228.182470 28.1438 BFGS: 251 18:15:38 -1228.854503 28.2747 BFGS: 252 18:15:39 -1229.525901 28.4061 BFGS: 253 18:15:39 -1230.196946 28.5328 BFGS: 254 18:15:40 -1230.868263 28.6625 BFGS: 255 18:15:40 -1231.539356 28.7888 BFGS: 256 18:15:41 -1232.214270 28.9222 BFGS: 257 18:15:41 -1232.891933 29.0494 BFGS: 258 18:15:42 -1233.569509 29.1797 BFGS: 259 18:15:42 -1234.246578 29.3035 BFGS: 260 18:15:43 -1234.924209 29.4348 BFGS: 261 18:15:44 -1235.604400 29.5612 BFGS: 262 18:15:44 -1236.284756 29.7205 BFGS: 263 18:15:45 -1236.964280 29.7923 BFGS: 264 18:15:45 -1237.645236 29.8932 BFGS: 265 18:15:46 -1238.328733 30.0127 BFGS: 266 18:15:46 -1239.012880 30.1441 BFGS: 267 18:15:47 -1239.697590 30.2817 BFGS: 268 18:15:47 -1240.383239 30.4222 BFGS: 269 18:15:48 -1241.074142 30.5662 BFGS: 270 18:15:48 -1241.767301 30.7097 BFGS: 271 18:15:49 -1242.463719 30.8564 BFGS: 272 18:15:49 -1243.165472 30.9966 BFGS: 273 18:15:50 -1243.872736 31.1378 BFGS: 274 18:15:51 -1244.586658 31.2785 BFGS: 275 18:15:51 -1245.308554 31.4184 BFGS: 276 18:15:51 -1246.041642 31.5565 BFGS: 277 18:15:52 -1246.789161 31.6931 BFGS: 278 18:15:52 -1247.548643 31.8282 BFGS: 279 18:15:53 -1248.321897 31.9613 BFGS: 280 18:15:53 -1249.113952 32.0925 BFGS: 281 18:15:53 -1249.922190 32.2211 BFGS: 282 18:15:54 -1250.748052 32.3470 BFGS: 283 18:15:54 -1251.592986 32.4701 BFGS: 284 18:15:54 -1252.458408 32.5902 BFGS: 285 18:15:55 -1253.345728 32.7071 BFGS: 286 18:15:55 -1254.256340 32.8205 BFGS: 287 18:15:55 -1255.191631 32.9303 BFGS: 288 18:15:56 -1256.152976 33.0363 BFGS: 289 18:15:56 -1257.141742 33.1381 BFGS: 290 18:15:57 -1258.159284 33.2356 BFGS: 291 18:15:57 -1259.206947 33.3284 BFGS: 292 18:15:58 -1260.286065 33.4165 BFGS: 293 18:15:58 -1261.397959 33.4994 BFGS: 294 18:15:59 -1262.544334 33.5839 BFGS: 295 18:15:59 -1263.730026 33.6560 BFGS: 296 18:15:59 -1264.955519 33.7220 BFGS: 297 18:16:00 -1266.221474 33.7835 BFGS: 298 18:16:00 -1267.529067 33.8339 BFGS: 299 18:16:01 -1268.877147 33.8779 BFGS: 300 18:16:01 -1270.266751 33.9181 BFGS: 301 18:16:02 -1271.700073 33.9476 BFGS: 302 18:16:02 -1273.177376 33.9685 BFGS: 303 18:16:03 -1274.702755 33.9805 BFGS: 304 18:16:03 -1276.274200 33.9837 BFGS: 305 18:16:04 -1277.892990 33.9779 BFGS: 306 18:16:04 -1279.563337 33.9722 BFGS: 307 18:16:05 -1281.294525 33.9441 BFGS: 308 18:16:05 -1283.074474 33.9068 BFGS: 309 18:16:06 -1284.905222 33.8601 BFGS: 310 18:16:06 -1286.786793 33.8031 BFGS: 311 18:16:06 -1288.720482 33.7332 BFGS: 312 18:16:07 -1290.708448 33.6546 BFGS: 313 18:16:07 -1292.749664 33.5655 BFGS: 314 18:16:08 -1294.844104 33.4656 BFGS: 315 18:16:08 -1296.992527 33.3551 BFGS: 316 18:16:09 -1299.195354 33.2340 BFGS: 317 18:16:09 -1301.453192 33.1025 BFGS: 318 18:16:09 -1303.766300 32.9606 BFGS: 319 18:16:09 -1306.132928 32.8084 BFGS: 320 18:16:10 -1308.543597 32.6476 BFGS: 321 18:16:10 -1311.008272 32.4712 BFGS: 322 18:16:11 -1313.535072 32.2791 BFGS: 323 18:16:11 -1316.135948 32.0779 BFGS: 324 18:16:12 -1318.809032 31.8596 BFGS: 325 18:16:12 -1321.565053 31.6279 BFGS: 326 18:16:13 -1324.402620 31.3809 BFGS: 327 18:16:13 -1327.335621 31.1158 BFGS: 328 18:16:14 -1330.372959 30.8294 BFGS: 329 18:16:14 -1333.525412 30.5186 BFGS: 330 18:16:15 -1336.809985 30.1755 BFGS: 331 18:16:15 -1339.985820 29.8376 BFGS: 332 18:16:16 -1342.959743 29.5021 BFGS: 333 18:16:16 -1345.752038 29.1757 BFGS: 334 18:16:17 -1348.398647 28.8507 BFGS: 335 18:16:17 -1350.887263 28.5367 BFGS: 336 18:16:17 -1353.229897 28.2295 BFGS: 337 18:16:18 -1355.449284 27.9327 BFGS: 338 18:16:18 -1357.552264 27.6416 BFGS: 339 18:16:18 -1359.548508 27.3577 BFGS: 340 18:16:19 -1361.445317 27.0812 BFGS: 341 18:16:19 -1363.249687 26.8127 BFGS: 342 18:16:19 -1364.968198 26.5610 BFGS: 343 18:16:20 -1366.606742 26.3081 BFGS: 344 18:16:20 -1368.171267 26.0732 BFGS: 345 18:16:21 -1369.658701 25.8408 BFGS: 346 18:16:21 -1371.087895 25.6237 BFGS: 347 18:16:21 -1372.455650 25.4119 BFGS: 348 18:16:22 -1373.768478 25.2092 BFGS: 349 18:16:23 -1375.032382 25.0150 BFGS: 350 18:16:23 -1376.250339 24.8296 BFGS: 351 18:16:24 -1377.426837 24.6514 BFGS: 352 18:16:24 -1378.564057 24.4808 BFGS: 353 18:16:25 -1379.665240 24.3172 BFGS: 354 18:16:25 -1380.733028 24.1603 BFGS: 355 18:16:26 -1381.769957 24.0064 BFGS: 356 18:16:26 -1382.776861 23.8646 BFGS: 357 18:16:26 -1383.758613 23.7198 BFGS: 358 18:16:27 -1384.713003 23.5910 BFGS: 359 18:16:27 -1385.647240 23.4640 BFGS: 360 18:16:27 -1386.559155 23.3414 BFGS: 361 18:16:27 -1387.451787 23.2233 BFGS: 362 18:16:27 -1388.326550 23.1099 BFGS: 363 18:16:28 -1389.181123 23.0029 BFGS: 364 18:16:28 -1390.022651 22.8971 BFGS: 365 18:16:29 -1390.847792 22.7956 BFGS: 366 18:16:29 -1391.659638 22.6986 BFGS: 367 18:16:29 -1392.458086 22.6007 BFGS: 368 18:16:30 -1393.243237 22.5091 BFGS: 369 18:16:30 -1394.017173 22.4172 BFGS: 370 18:16:30 -1394.779861 22.3301 BFGS: 371 18:16:31 -1395.531630 22.2451 BFGS: 372 18:16:31 -1396.273723 22.1627 BFGS: 373 18:16:31 -1397.005690 22.0811 BFGS: 374 18:16:32 -1397.729301 22.0025 BFGS: 375 18:16:32 -1398.443855 21.9242 BFGS: 376 18:16:32 -1399.150695 21.8492 BFGS: 377 18:16:33 -1399.849395 21.7730 BFGS: 378 18:16:33 -1400.539755 21.7033 BFGS: 379 18:16:33 -1401.223759 21.6318 BFGS: 380 18:16:34 -1401.900670 21.5643 BFGS: 381 18:16:34 -1402.571498 21.4954 BFGS: 382 18:16:34 -1403.236069 21.4303 BFGS: 383 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1033 18:19:55 -1883.023149 69.3367 BFGS: 1034 18:19:55 -1883.833469 69.5451 BFGS: 1035 18:19:55 -1884.603580 70.2109 BFGS: 1036 18:19:55 -1885.408834 70.4347 BFGS: 1037 18:19:55 -1886.257846 70.9842 BFGS: 1038 18:19:56 -1887.180204 71.1909 BFGS: 1039 18:19:56 -1888.221000 71.5884 BFGS: 1040 18:19:56 -1889.431479 71.7323 BFGS: 1041 18:19:56 -1890.858352 71.9256 BFGS: 1042 18:19:56 -1892.571089 71.8814 BFGS: 1043 18:19:56 -1894.628395 71.7319 BFGS: 1044 18:19:56 -1897.110788 71.2303 BFGS: 1045 18:19:56 -1900.028779 70.4185 BFGS: 1046 18:19:56 -1902.863065 69.2754 BFGS: 1047 18:19:57 -1905.530488 68.0265 BFGS: 1048 18:19:57 -1908.060439 66.6606 BFGS: 1049 18:19:57 -1910.475167 65.2796 BFGS: 1050 18:19:57 -1912.808756 63.8501 BFGS: 1051 18:19:57 -1915.113837 62.3815 BFGS: 1052 18:19:57 -1917.459945 60.7903 BFGS: 1053 18:19:57 -1919.821680 59.1733 BFGS: 1054 18:19:58 -1922.212130 57.4879 BFGS: 1055 18:19:58 -1924.600924 55.8156 BFGS: 1056 18:19:58 -1926.986326 54.0977 BFGS: 1057 18:19:58 -1929.306978 52.4704 BFGS: 1058 18:19:59 -1931.602660 50.7906 BFGS: 1059 18:19:59 -1933.778596 49.2857 BFGS: 1060 18:19:59 -1935.939080 47.6643 BFGS: 1061 18:19:59 -1938.001234 46.1982 BFGS: 1062 18:19:59 -1940.113074 44.4861 BFGS: 1063 18:19:59 -1942.075892 43.0786 BFGS: 1064 18:20:00 -1944.167800 41.2177 BFGS: 1065 18:20:00 -1946.025975 39.9074 BFGS: 1066 18:20:00 -1948.134004 38.8984 BFGS: 1067 18:20:00 -1949.915679 39.4296 BFGS: 1068 18:20:00 -1951.988195 39.9633 BFGS: 1069 18:20:00 -1953.731159 40.5404 BFGS: 1070 18:20:00 -1955.741955 41.1404 BFGS: 1071 18:20:00 -1957.495056 41.7845 BFGS: 1072 18:20:00 -1959.440668 42.4686 BFGS: 1073 18:20:01 -1961.169961 43.1904 BFGS: 1074 18:20:01 -1963.019061 43.9876 BFGS: 1075 18:20:01 -1964.671714 44.8497 BFGS: 1076 18:20:01 -1966.153171 45.6708 BFGS: 1077 18:20:01 -1967.398604 46.5184 BFGS: 1078 18:20:01 -1968.407250 47.2413 BFGS: 1079 18:20:01 -1969.285847 48.0158 BFGS: 1080 18:20:01 -1970.018245 48.6657 BFGS: 1081 18:20:01 -1970.678073 49.3751 BFGS: 1082 18:20:02 -1971.256945 49.9557 BFGS: 1083 18:20:02 -1971.815602 50.6209 BFGS: 1084 18:20:02 -1972.343148 51.1084 BFGS: 1085 18:20:02 -1972.905122 51.7018 BFGS: 1086 18:20:02 -1973.264031 51.5537 BFGS: 1087 18:20:02 -1973.575902 51.1140 BFGS: 1088 18:20:03 -1973.699139 50.6870 BFGS: 1089 18:20:03 -1973.772897 50.3059 BFGS: 1090 18:20:03 -1973.812746 50.1582 BFGS: 1091 18:20:03 -1973.868771 49.9938 BFGS: 1092 18:20:03 -1973.922451 50.0129 BFGS: 1093 18:20:03 -1974.008300 50.1333 BFGS: 1094 18:20:03 -1974.140679 50.3232 BFGS: 1095 18:20:03 -1974.431461 50.5196 BFGS: 1096 18:20:04 -1975.039380 50.4876 BFGS: 1097 18:20:04 -1976.168014 49.6828 BFGS: 1098 18:20:04 -1977.282699 49.7876 BFGS: 1099 18:20:04 -1977.997038 48.5350 BFGS: 1100 18:20:04 -1978.456157 46.1754 BFGS: 1101 18:20:04 -1978.707662 44.4710 BFGS: 1102 18:20:04 -1978.766131 43.7446 BFGS: 1103 18:20:05 -1978.796337 43.3438 BFGS: 1104 18:20:05 -1978.852171 42.6002 BFGS: 1105 18:20:05 -1978.898351 41.8678 BFGS: 1106 18:20:05 -1978.931601 41.0892 BFGS: 1107 18:20:05 -1978.960945 40.2339 BFGS: 1108 18:20:05 -1979.000847 39.2648 BFGS: 1109 18:20:05 -1979.049878 38.9793 BFGS: 1110 18:20:05 -1979.089446 39.1716 BFGS: 1111 18:20:06 -1979.041958 37.4757 BFGS: 1112 18:20:06 -1979.165619 36.9076 BFGS: 1113 18:20:06 -1979.237293 37.5849 BFGS: 1114 18:20:07 -1979.311944 38.0550 BFGS: 1115 18:20:07 -1979.402596 38.3282 BFGS: 1116 18:20:07 -1979.516559 38.4142 BFGS: 1117 18:20:07 -1979.657537 38.3025 BFGS: 1118 18:20:07 -1979.815299 37.9657 BFGS: 1119 18:20:08 -1980.027473 37.4555 BFGS: 1120 18:20:08 -1980.226809 36.6124 BFGS: 1121 18:20:08 -1980.522329 35.3446 BFGS: 1122 18:20:08 -1980.715377 33.9476 BFGS: 1123 18:20:09 -1981.071992 30.5244 BFGS: 1124 18:20:09 -1981.189723 28.7337 BFGS: 1125 18:20:09 -1981.299502 27.4158 BFGS: 1126 18:20:09 -1981.378692 26.7235 BFGS: 1127 18:20:09 -1981.412795 26.6788 BFGS: 1128 18:20:09 -1981.461220 26.7347 BFGS: 1129 18:20:09 -1981.487084 26.7757 BFGS: 1130 18:20:10 -1981.577662 27.0606 BFGS: 1131 18:20:10 -1981.700487 27.3573 BFGS: 1132 18:20:10 -1982.015870 27.8561 BFGS: 1133 18:20:10 -1982.749310 28.6152 BFGS: 1134 18:20:10 -1983.927530 29.3858 BFGS: 1135 18:20:10 -1985.415741 30.1146 BFGS: 1136 18:20:10 -1987.231703 30.8778 BFGS: 1137 18:20:10 -1989.369041 31.7261 BFGS: 1138 18:20:10 -1991.932475 32.7736 BFGS: 1139 18:20:10 -1994.670634 33.8815 BFGS: 1140 18:20:10 -1997.596842 35.2561 BFGS: 1141 18:20:11 -2000.019358 36.1027 BFGS: 1142 18:20:11 -2003.035155 38.0659 BFGS: 1143 18:20:11 -2005.140368 38.6551 BFGS: 1144 18:20:11 -2007.520741 39.8639 BFGS: 1145 18:20:11 -2009.674829 40.6859 BFGS: 1146 18:20:11 -2011.824490 41.5714 BFGS: 1147 18:20:11 -2013.880152 42.3066 BFGS: 1148 18:20:11 -2015.906190 43.0265 BFGS: 1149 18:20:11 -2017.882255 43.6744 BFGS: 1150 18:20:11 -2019.821922 44.2838 BFGS: 1151 18:20:11 -2021.715374 44.8369 BFGS: 1152 18:20:12 -2023.570224 45.3740 BFGS: 1153 18:20:12 -2025.385096 45.8521 BFGS: 1154 18:20:12 -2027.165470 46.3108 BFGS: 1155 18:20:12 -2028.897195 46.7135 BFGS: 1156 18:20:12 -2030.592513 47.1178 BFGS: 1157 18:20:12 -2032.236155 47.4588 BFGS: 1158 18:20:12 -2033.846247 47.8226 BFGS: 1159 18:20:12 -2035.394070 48.0937 BFGS: 1160 18:20:12 -2036.903256 48.4388 BFGS: 1161 18:20:12 -2038.339876 48.6526 BFGS: 1162 18:20:12 -2039.755953 48.9804 BFGS: 1163 18:20:13 -2041.076750 49.1058 BFGS: 1164 18:20:13 -2042.394755 49.4521 BFGS: 1165 18:20:13 -2043.592421 49.4590 BFGS: 1166 18:20:13 -2044.798603 49.8207 BFGS: 1167 18:20:13 -2045.875551 49.7718 BFGS: 1168 18:20:13 -2046.945592 50.0703 BFGS: 1169 18:20:13 -2047.903831 50.0482 BFGS: 1170 18:20:13 -2048.831706 50.2280 BFGS: 1171 18:20:13 -2049.669381 50.2207 BFGS: 1172 18:20:13 -2050.456091 50.3098 BFGS: 1173 18:20:13 -2051.164028 50.2980 BFGS: 1174 18:20:14 -2051.809461 50.3252 BFGS: 1175 18:20:14 -2052.379025 50.2984 BFGS: 1176 18:20:14 -2052.883336 50.2837 BFGS: 1177 18:20:14 -2053.314905 50.2137 BFGS: 1178 18:20:14 -2053.678270 50.1451 BFGS: 1179 18:20:14 -2053.971099 50.0385 BFGS: 1180 18:20:14 -2054.197939 49.9328 BFGS: 1181 18:20:14 -2054.359316 49.7714 BFGS: 1182 18:20:14 -2054.464284 49.6308 BFGS: 1183 18:20:14 -2054.520423 49.3860 BFGS: 1184 18:20:14 -2054.543636 49.3661 BFGS: 1185 18:20:15 -2054.558380 49.1483 BFGS: 1186 18:20:15 -2054.562038 49.2341 BFGS: 1187 18:20:15 -2054.567474 49.1057 BFGS: 1188 18:20:15 -2054.569141 49.0673 BFGS: 1189 18:20:15 -2054.570365 49.0137 BFGS: 1190 18:20:15 -2054.573081 48.9315 BFGS: 1191 18:20:15 -2054.579240 48.8027 BFGS: 1192 18:20:15 -2054.594077 48.6022 BFGS: 1193 18:20:15 -2054.629831 48.2966 BFGS: 1194 18:20:15 -2054.716048 47.8303 BFGS: 1195 18:20:16 -2054.935382 47.0795 BFGS: 1196 18:20:16 -2055.371048 46.1615 BFGS: 1197 18:20:16 -2056.161016 46.8659 BFGS: 1198 18:20:16 -2057.478587 47.7754 BFGS: 1199 18:20:16 -2059.523354 48.6431 BFGS: 1200 18:20:16 -2062.539296 49.3679 BFGS: 1201 18:20:16 -2065.378564 49.6906 BFGS: 1202 18:20:16 -2068.023295 49.7558 BFGS: 1203 18:20:16 -2070.599218 49.6564 BFGS: 1204 18:20:17 -2073.152105 49.4351 BFGS: 1205 18:20:17 -2075.698210 49.1347 BFGS: 1206 18:20:17 -2078.257671 48.7544 BFGS: 1207 18:20:17 -2080.818241 48.3121 BFGS: 1208 18:20:17 -2083.400518 47.8072 BFGS: 1209 18:20:17 -2085.986290 47.2500 BFGS: 1210 18:20:18 -2088.558209 46.6572 BFGS: 1211 18:20:18 -2091.153367 46.0082 BFGS: 1212 18:20:18 -2093.697770 45.3489 BFGS: 1213 18:20:18 -2096.277868 44.6297 BFGS: 1214 18:20:19 -2098.850243 43.8581 BFGS: 1215 18:20:19 -2101.415721 43.0515 BFGS: 1216 18:20:19 -2103.958329 42.2062 BFGS: 1217 18:20:19 -2106.482932 41.3280 BFGS: 1218 18:20:19 -2108.978593 40.4151 BFGS: 1219 18:20:20 -2111.437054 39.4725 BFGS: 1220 18:20:20 -2113.863388 38.5108 BFGS: 1221 18:20:20 -2116.255921 37.5060 BFGS: 1222 18:20:20 -2118.622394 36.4744 BFGS: 1223 18:20:21 -2120.913342 35.4202 BFGS: 1224 18:20:21 -2123.190176 34.3288 BFGS: 1225 18:20:21 -2125.385186 33.2202 BFGS: 1226 18:20:21 -2127.560919 32.0755 BFGS: 1227 18:20:21 -2129.666257 30.8975 BFGS: 1228 18:20:22 -2131.724582 29.6988 BFGS: 1229 18:20:22 -2133.712877 28.4633 BFGS: 1230 18:20:22 -2135.628356 27.2299 BFGS: 1231 18:20:22 -2137.459992 25.9898 BFGS: 1232 18:20:23 -2139.248038 24.6993 BFGS: 1233 18:20:23 -2140.961578 23.3770 BFGS: 1234 18:20:23 -2142.605425 22.0280 BFGS: 1235 18:20:23 -2144.153868 20.6728 BFGS: 1236 18:20:23 -2145.625875 19.3021 BFGS: 1237 18:20:24 -2147.020920 17.8824 BFGS: 1238 18:20:24 -2148.328419 16.4522 BFGS: 1239 18:20:24 -2149.519773 15.0315 BFGS: 1240 18:20:24 -2150.649461 13.5605 BFGS: 1241 18:20:24 -2151.663816 12.9793 BFGS: 1242 18:20:25 -2152.587753 12.7120 BFGS: 1243 18:20:25 -2153.399811 12.4534 BFGS: 1244 18:20:25 -2154.111840 12.2011 BFGS: 1245 18:20:25 -2154.709622 11.9581 BFGS: 1246 18:20:25 -2155.202077 11.7222 BFGS: 1247 18:20:26 -2155.578427 11.4960 BFGS: 1248 18:20:26 -2155.847544 11.2784 BFGS: 1249 18:20:26 -2156.001332 11.0718 BFGS: 1250 18:20:26 -2156.054040 10.9151 BFGS: 1251 18:20:26 -2156.060586 10.8847 BFGS: 1252 18:20:27 -2156.070351 10.8929 BFGS: 1253 18:20:27 -2156.076498 10.9160 BFGS: 1254 18:20:27 -2156.077837 10.9436 BFGS: 1255 18:20:27 -2156.079068 10.9474 BFGS: 1256 18:20:27 -2156.079638 10.9611 BFGS: 1257 18:20:27 -2156.079964 10.9610 BFGS: 1258 18:20:28 -2156.080121 10.9658 BFGS: 1259 18:20:28 -2156.080200 10.9698 BFGS: 1260 18:20:28 -2156.080234 10.9746 BFGS: 1261 18:20:28 -2156.080251 10.9791 BFGS: 1262 18:20:28 -2156.080256 10.9806 BFGS: 1263 18:20:29 -2156.080263 10.9836 BFGS: 1264 18:20:29 -2156.080268 10.9848 BFGS: 1265 18:20:29 -2156.080295 10.9884 BFGS: 1266 18:20:29 -2156.080352 10.9930 BFGS: 1267 18:20:29 -2156.080515 11.0010 BFGS: 1268 18:20:29 -2156.080927 11.0134 BFGS: 1269 18:20:30 -2156.082019 11.0331 BFGS: 1270 18:20:30 -2156.084863 11.0639 BFGS: 1271 18:20:30 -2156.092316 11.1108 BFGS: 1272 18:20:30 -2156.111781 11.1792 BFGS: 1273 18:20:30 -2156.162531 11.2701 BFGS: 1274 18:20:31 -2156.293944 11.3649 BFGS: 1275 18:20:31 -2156.599056 11.3786 BFGS: 1276 18:20:31 -2157.089143 11.2118 BFGS: 1277 18:20:31 -2157.649105 10.9304 BFGS: 1278 18:20:31 -2158.182416 10.6245 BFGS: 1279 18:20:32 -2158.705519 10.3112 BFGS: 1280 18:20:32 -2159.222618 9.9868 BFGS: 1281 18:20:32 -2159.731650 9.6582 BFGS: 1282 18:20:32 -2160.231319 9.3276 BFGS: 1283 18:20:32 -2160.720105 8.9965 BFGS: 1284 18:20:33 -2161.196580 8.6657 BFGS: 1285 18:20:33 -2161.659581 8.3357 BFGS: 1286 18:20:33 -2162.106750 8.0101 BFGS: 1287 18:20:33 -2162.540042 7.6837 BFGS: 1288 18:20:33 -2162.957227 7.3595 BFGS: 1289 18:20:34 -2163.357987 7.0377 BFGS: 1290 18:20:34 -2163.742001 6.7185 BFGS: 1291 18:20:34 -2164.109076 6.4020 BFGS: 1292 18:20:34 -2164.459105 6.0883 BFGS: 1293 18:20:35 -2164.792049 5.7775 BFGS: 1294 18:20:35 -2165.107921 5.4696 BFGS: 1295 18:20:35 -2165.406838 5.1697 BFGS: 1296 18:20:35 -2165.689027 4.8676 BFGS: 1297 18:20:36 -2165.954299 4.5688 BFGS: 1298 18:20:36 -2166.202937 4.2730 BFGS: 1299 18:20:36 -2166.435041 3.9837 BFGS: 1300 18:20:36 -2166.650792 3.6926 BFGS: 1301 18:20:36 -2166.850344 3.4055 BFGS: 1302 18:20:37 -2167.033830 3.1217 BFGS: 1303 18:20:37 -2167.201394 2.8410 BFGS: 1304 18:20:37 -2167.353211 2.5634 BFGS: 1305 18:20:37 -2167.489456 2.2889 BFGS: 1306 18:20:37 -2167.610304 2.0173 BFGS: 1307 18:20:38 -2167.715936 1.7488 BFGS: 1308 18:20:38 -2167.806531 1.4833 BFGS: 1309 18:20:38 -2167.882269 1.2207 BFGS: 1310 18:20:38 -2167.943330 0.9611 BFGS: 1311 18:20:38 -2167.989897 0.7044 BFGS: 1312 18:20:39 -2168.022154 0.4507 BFGS: 1313 18:20:39 -2168.040445 0.2063 BFGS: 1314 18:20:39 -2168.045185 0.0109 BFGS: 1315 18:20:39 -2168.045188 0.0072 BFGS: 1316 18:20:39 -2168.045190 0.0037 BFGS: 1317 18:20:40 -2168.045191 0.0009 BFGS: 1318 18:20:40 -2168.045191 0.0005 BFGS: 1319 18:20:40 -2168.045191 0.0002 BFGS: 1320 18:20:40 -2168.045191 0.0000 BFGS: 1321 18:20:40 -2168.045191 0.0000 BFGS: 1322 18:20:41 -2168.045191 0.0000 BFGS: 1323 18:20:41 -2168.045191 0.0000 BFGS: 1324 18:20:41 -2168.045191 0.0000 BFGS: 1325 18:20:41 -2168.045191 0.0000 BFGS: 1326 18:20:41 -2168.045191 0.0000 BFGS: 1327 18:20:42 -2168.045191 0.0000 BFGS: 1328 18:20:42 -2168.045191 0.0000 Minimization converged after 1328 steps. Maximum force component: 6.833732951687205e-09 eV/Angstrom Maximum stress component: 5.684868748978461e-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', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P'] basis = [[0.00000000e+00 7.31853379e-33 1.61377354e-01] [2.50000000e-01 2.50000000e-01 4.11377354e-01] [0.00000000e+00 5.00000000e-01 6.61377354e-01] [2.50000000e-01 7.50000000e-01 9.11377354e-01] [5.00000000e-01 0.00000000e+00 6.61377354e-01] [7.50000000e-01 2.50000000e-01 9.11377354e-01] [5.00000000e-01 5.00000000e-01 1.61377354e-01] [7.50000000e-01 7.50000000e-01 4.11377354e-01] [6.71623743e-01 9.07794090e-01 4.32670878e-01] [3.28376257e-01 9.22059097e-02 4.32670878e-01] [9.21623743e-01 3.42205910e-01 6.82670878e-01] [5.78376257e-01 1.57794090e-01 6.82670878e-01] [6.71623743e-01 4.07794090e-01 9.32670878e-01] [3.28376257e-01 5.92205910e-01 9.32670878e-01] [9.21623743e-01 8.42205910e-01 1.82670878e-01] [5.78376257e-01 6.57794090e-01 1.82670878e-01] [1.71623743e-01 9.07794090e-01 9.32670878e-01] [8.28376257e-01 9.22059097e-02 9.32670878e-01] [4.21623743e-01 3.42205910e-01 1.82670878e-01] [7.83762567e-02 1.57794090e-01 1.82670878e-01] [1.71623743e-01 4.07794090e-01 4.32670878e-01] [8.28376257e-01 5.92205910e-01 4.32670878e-01] [4.21623743e-01 8.42205910e-01 6.82670878e-01] [7.83762567e-02 6.57794090e-01 6.82670878e-01] [4.41969222e-01 2.18697759e-01 4.43505326e-01] [5.58030778e-01 7.81302241e-01 4.43505326e-01] [6.91969222e-01 3.13022411e-02 6.93505326e-01] [8.08030778e-01 4.68697759e-01 6.93505326e-01] [4.41969222e-01 7.18697759e-01 9.43505326e-01] [5.58030778e-01 2.81302241e-01 9.43505326e-01] [6.91969222e-01 5.31302241e-01 1.93505326e-01] [8.08030778e-01 9.68697759e-01 1.93505326e-01] [9.41969222e-01 2.18697759e-01 9.43505326e-01] [5.80307778e-02 7.81302241e-01 9.43505326e-01] [1.91969222e-01 3.13022411e-02 1.93505326e-01] [3.08030778e-01 4.68697759e-01 1.93505326e-01] [9.41969222e-01 7.18697759e-01 4.43505326e-01] [5.80307778e-02 2.81302241e-01 4.43505326e-01] [1.91969222e-01 5.31302241e-01 6.93505326e-01] [3.08030778e-01 9.68697759e-01 6.93505326e-01] [6.05432653e-01 8.80028668e-02 1.83032520e-01] [3.94567347e-01 9.11997133e-01 1.83032520e-01] [8.55432653e-01 1.61997133e-01 4.33032520e-01] [6.44567347e-01 3.38002867e-01 4.33032520e-01] [6.05432653e-01 5.88002867e-01 6.83032520e-01] [3.94567347e-01 4.11997133e-01 6.83032520e-01] [8.55432653e-01 6.61997133e-01 9.33032520e-01] [6.44567347e-01 8.38002867e-01 9.33032520e-01] [1.05432653e-01 8.80028668e-02 6.83032520e-01] [8.94567347e-01 9.11997133e-01 6.83032520e-01] [3.55432653e-01 1.61997133e-01 9.33032520e-01] [1.44567347e-01 3.38002867e-01 9.33032520e-01] [1.05432653e-01 5.88002867e-01 1.83032520e-01] [8.94567347e-01 4.11997133e-01 1.83032520e-01] [3.55432653e-01 6.61997133e-01 4.33032520e-01] [1.44567347e-01 8.38002867e-01 4.33032520e-01]] cellpar = Cell([6.849708407506942, 7.762070606791138, 3.0767173542798676]) forces = [[ 8.64554748e-29 -5.66395449e-29 7.01606844e-10] [ 0.00000000e+00 -6.12319405e-29 7.01606844e-10] [-4.32277374e-29 0.00000000e+00 7.01606844e-10] [ 4.32277374e-29 0.00000000e+00 7.01606844e-10] [ 0.00000000e+00 0.00000000e+00 7.01606844e-10] [ 0.00000000e+00 0.00000000e+00 7.01606844e-10] [ 0.00000000e+00 0.00000000e+00 7.01606844e-10] [ 0.00000000e+00 0.00000000e+00 7.01606844e-10] [ 3.41799351e-09 3.66663349e-09 2.50981991e-09] [-3.41799351e-09 -3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 -3.66663349e-09 2.50981991e-09] [-3.41799351e-09 3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 3.66663349e-09 2.50981991e-09] [-3.41799351e-09 -3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 -3.66663349e-09 2.50981991e-09] [-3.41799351e-09 3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 3.66663349e-09 2.50981991e-09] [-3.41799351e-09 -3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 -3.66663349e-09 2.50981991e-09] [-3.41799351e-09 3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 3.66663349e-09 2.50981991e-09] [-3.41799351e-09 -3.66663349e-09 2.50981991e-09] [ 3.41799351e-09 -3.66663349e-09 2.50981991e-09] [-3.41799351e-09 3.66663349e-09 2.50981991e-09] [ 1.94332982e-10 -4.18212309e-09 3.97311786e-09] [-1.94332982e-10 4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 4.18212309e-09 3.97311786e-09] [-1.94332982e-10 -4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 -4.18212309e-09 3.97311786e-09] [-1.94332982e-10 4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 4.18212309e-09 3.97311786e-09] [-1.94332982e-10 -4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 -4.18212309e-09 3.97311786e-09] [-1.94332982e-10 4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 4.18212309e-09 3.97311786e-09] [-1.94332982e-10 -4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 -4.18212309e-09 3.97311786e-09] [-1.94332982e-10 4.18212309e-09 3.97311786e-09] [ 1.94332982e-10 4.18212309e-09 3.97311786e-09] [-1.94332982e-10 -4.18212309e-09 3.97311786e-09] [ 2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 -5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 5.24595353e-10 -6.83373295e-09] [ 2.81703735e-09 5.24595353e-10 -6.83373295e-09] [-2.81703735e-09 -5.24595353e-10 -6.83373295e-09]] stress = [ 5.68486875e-10 1.04175736e-10 -7.88913294e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -38.71509269207269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0