element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC168_12_e7i10j_7j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'z7', 'x8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['30.4537', '0.28005464', '0.9721052', '155.8405', '0.90392765', '0.58743917', '0.23009303', '0.36456459', '0.63437564', '0.67866747', '0.20127673', '0.84248647', '0.43691085', '0.71620295', '0.8453212', '0.054967386', '0.90173471', '0.45405463', '0.14255278', '0.2670771', '0.30911771', '0.56461106', '0.7794745', '0.86886302', '0.34898902', '0.20580783', '0.52008445', '0.76102024', '0.21262837', '0.92093148', '0.48411157', '0.2178002', '0.54354028', '0.34155605', '0.2665615', '0.34378651', '0.67614905', '0.26448361', '0.76127535', '0.2796783', '0.2688607', '0.37116713', '0.42728744', '0.28639384', '0.67339271', '0.55440309', '0.27864201', '0.72083346', '0.37631067', '0.31355357', '0.42763671', '0.43416529', '0.31741865', '0.62596501', '0.25100257', '0.18535457', '0.39222124', '0.61284976', '0.1870188', '0.65953486', '0.67238232', '0.31491059', '0.81056319', '0.44654626', '0.81487321', '0.73727014', '0.82234368', '0.18575909', '0.026297793'] model name: Tersoff_LAMMPS_MunetohMotookaMoriguchi_2007_SiO__MO_501246546792_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['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'] representative atom coordinates = [[0.25 0.25 0. ] [0.90392765 0. 0.58743917] [0.23009303 0. 0.36456459] [0.63437564 0. 0.67866747] [0.20127673 0. 0.84248647] [0.43691085 0. 0.71620295] [0.8453212 0. 0.05496739] [0.90173471 0. 0.45405463] [0.14255278 0.2670771 0.30911771] [0.56461106 0.7794745 0.86886302] [0.34898902 0.20580783 0.52008445] [0.76102024 0.21262837 0.92093148] [0.48411157 0.2178002 0.54354028] [0.34155605 0.2665615 0.34378651] [0.67614905 0.26448361 0.76127535] [0.2796783 0.2688607 0.37116713] [0.42728744 0.28639384 0.67339271] [0.55440309 0.27864201 0.72083346] [0.37631067 0.31355357 0.42763671] [0.43416529 0.31741865 0.62596501] [0.25100257 0.18535457 0.39222124] [0.61284976 0.1870188 0.65953486] [0.67238232 0.31491059 0.81056319] [0.44654626 0.81487321 0.73727014] [0.82234368 0.18575909 0.02629779]] spacegroup = 12 cell = [[30.4537, 0, 0], [0, 8.5287, 0], [-27.011157636087, 0, 12.116353444764]] ========================================= Step Time Energy fmax BFGS: 0 11:39:05 -1121.206002 1.0509 BFGS: 1 11:39:05 -1121.746717 0.8408 BFGS: 2 11:39:06 -1122.508930 0.6765 BFGS: 3 11:39:06 -1122.852213 0.5189 BFGS: 4 11:39:06 -1123.048773 0.3632 BFGS: 5 11:39:07 -1123.205748 0.3532 BFGS: 6 11:39:07 -1123.364275 0.4015 BFGS: 7 11:39:07 -1123.508758 0.3655 BFGS: 8 11:39:08 -1123.606683 0.2099 BFGS: 9 11:39:08 -1123.674879 0.1948 BFGS: 10 11:39:08 -1123.729456 0.1889 BFGS: 11 11:39:08 -1123.776870 0.1859 BFGS: 12 11:39:09 -1123.811336 0.1651 BFGS: 13 11:39:10 -1123.837025 0.1482 BFGS: 14 11:39:10 -1123.856752 0.1249 BFGS: 15 11:39:10 -1123.872320 0.1058 BFGS: 16 11:39:11 -1123.884539 0.1104 BFGS: 17 11:39:11 -1123.893449 0.0926 BFGS: 18 11:39:11 -1123.899377 0.0916 BFGS: 19 11:39:11 -1123.903456 0.0898 BFGS: 20 11:39:12 -1123.906565 0.0897 BFGS: 21 11:39:12 -1123.909018 0.0889 BFGS: 22 11:39:12 -1123.911075 0.0890 BFGS: 23 11:39:12 -1123.913025 0.0886 BFGS: 24 11:39:12 -1123.915092 0.0885 BFGS: 25 11:39:13 -1123.917164 0.0880 BFGS: 26 11:39:13 -1123.919034 0.0872 BFGS: 27 11:39:13 -1123.920888 0.0859 BFGS: 28 11:39:13 -1123.923281 0.0836 BFGS: 29 11:39:14 -1123.926745 0.0797 BFGS: 30 11:39:14 -1123.931433 0.0738 BFGS: 31 11:39:14 -1123.936233 0.0770 BFGS: 32 11:39:15 -1123.941241 0.0781 BFGS: 33 11:39:15 -1123.946328 0.0844 BFGS: 34 11:39:15 -1123.951404 0.0830 BFGS: 35 11:39:15 -1123.956437 0.0766 BFGS: 36 11:39:15 -1123.961408 0.0828 BFGS: 37 11:39:16 -1123.966322 0.0878 BFGS: 38 11:39:16 -1123.971152 0.0917 BFGS: 39 11:39:16 -1123.975877 0.0944 BFGS: 40 11:39:17 -1123.980477 0.0959 BFGS: 41 11:39:17 -1123.984932 0.0960 BFGS: 42 11:39:18 -1123.989231 0.0948 BFGS: 43 11:39:18 -1123.993365 0.0921 BFGS: 44 11:39:18 -1123.997330 0.0880 BFGS: 45 11:39:19 -1124.001121 0.0822 BFGS: 46 11:39:19 -1124.004733 0.0748 BFGS: 47 11:39:19 -1124.008160 0.0657 BFGS: 48 11:39:19 -1124.011394 0.0550 BFGS: 49 11:39:20 -1124.014426 0.0468 BFGS: 50 11:39:20 -1124.017250 0.0478 BFGS: 51 11:39:20 -1124.019394 0.0487 BFGS: 52 11:39:20 -1124.020913 0.0490 BFGS: 53 11:39:21 -1124.022404 0.0490 BFGS: 54 11:39:21 -1124.023213 0.0487 BFGS: 55 11:39:21 -1124.024117 0.0482 BFGS: 56 11:39:21 -1124.025287 0.0474 BFGS: 57 11:39:22 -1124.026622 0.0466 BFGS: 58 11:39:22 -1124.027679 0.0462 BFGS: 59 11:39:22 -1124.028501 0.0462 BFGS: 60 11:39:22 -1124.029456 0.0462 BFGS: 61 11:39:23 -1124.030891 0.0487 BFGS: 62 11:39:23 -1124.032805 0.0606 BFGS: 63 11:39:23 -1124.034919 0.0622 BFGS: 64 11:39:23 -1124.036932 0.0504 BFGS: 65 11:39:24 -1124.038732 0.0394 BFGS: 66 11:39:24 -1124.040372 0.0362 BFGS: 67 11:39:24 -1124.041747 0.0344 BFGS: 68 11:39:24 -1124.043050 0.0331 BFGS: 69 11:39:25 -1124.044352 0.0322 BFGS: 70 11:39:25 -1124.045684 0.0317 BFGS: 71 11:39:25 -1124.046734 0.0307 BFGS: 72 11:39:26 -1124.047525 0.0303 BFGS: 73 11:39:26 -1124.048330 0.0306 BFGS: 74 11:39:26 -1124.049432 0.0313 BFGS: 75 11:39:26 -1124.050790 0.0293 BFGS: 76 11:39:27 -1124.052056 0.0313 BFGS: 77 11:39:27 -1124.053112 0.0275 BFGS: 78 11:39:28 -1124.054071 0.0283 BFGS: 79 11:39:28 -1124.055238 0.0275 BFGS: 80 11:39:29 -1124.056430 0.0250 BFGS: 81 11:39:29 -1124.057384 0.0224 BFGS: 82 11:39:30 -1124.058046 0.0221 BFGS: 83 11:39:30 -1124.058599 0.0212 BFGS: 84 11:39:31 -1124.059170 0.0215 BFGS: 85 11:39:32 -1124.059763 0.0214 BFGS: 86 11:39:32 -1124.060358 0.0213 BFGS: 87 11:39:33 -1124.060935 0.0214 BFGS: 88 11:39:33 -1124.061446 0.0202 BFGS: 89 11:39:34 -1124.061861 0.0235 BFGS: 90 11:39:34 -1124.062220 0.0220 BFGS: 91 11:39:34 -1124.062590 0.0173 BFGS: 92 11:39:35 -1124.062972 0.0172 BFGS: 93 11:39:35 -1124.063313 0.0160 BFGS: 94 11:39:36 -1124.063602 0.0183 BFGS: 95 11:39:36 -1124.063894 0.0188 BFGS: 96 11:39:37 -1124.064248 0.0165 BFGS: 97 11:39:37 -1124.064673 0.0177 BFGS: 98 11:39:38 -1124.065160 0.0236 BFGS: 99 11:39:38 -1124.065723 0.0277 BFGS: 100 11:39:39 -1124.066359 0.0252 BFGS: 101 11:39:39 -1124.066982 0.0249 BFGS: 102 11:39:40 -1124.067485 0.0229 BFGS: 103 11:39:40 -1124.067866 0.0154 BFGS: 104 11:39:40 -1124.068177 0.0127 BFGS: 105 11:39:41 -1124.068436 0.0120 BFGS: 106 11:39:41 -1124.068642 0.0143 BFGS: 107 11:39:41 -1124.068817 0.0142 BFGS: 108 11:39:42 -1124.068988 0.0124 BFGS: 109 11:39:42 -1124.069149 0.0110 BFGS: 110 11:39:42 -1124.069271 0.0098 BFGS: 111 11:39:42 -1124.069357 0.0084 BFGS: 112 11:39:42 -1124.069433 0.0084 BFGS: 113 11:39:43 -1124.069505 0.0086 BFGS: 114 11:39:43 -1124.069568 0.0089 BFGS: 115 11:39:43 -1124.069623 0.0092 BFGS: 116 11:39:43 -1124.069683 0.0093 BFGS: 117 11:39:44 -1124.069755 0.0093 BFGS: 118 11:39:44 -1124.069829 0.0091 BFGS: 119 11:39:44 -1124.069891 0.0087 BFGS: 120 11:39:44 -1124.069944 0.0085 BFGS: 121 11:39:44 -1124.070001 0.0083 BFGS: 122 11:39:45 -1124.070062 0.0083 BFGS: 123 11:39:45 -1124.070115 0.0085 BFGS: 124 11:39:45 -1124.070163 0.0088 BFGS: 125 11:39:45 -1124.070216 0.0088 BFGS: 126 11:39:46 -1124.070282 0.0089 BFGS: 127 11:39:46 -1124.070346 0.0087 BFGS: 128 11:39:46 -1124.070394 0.0085 BFGS: 129 11:39:47 -1124.070437 0.0082 BFGS: 130 11:39:47 -1124.070497 0.0078 BFGS: 131 11:39:47 -1124.070595 0.0072 BFGS: 132 11:39:48 -1124.070721 0.0107 BFGS: 133 11:39:48 -1124.070843 0.0121 BFGS: 134 11:39:48 -1124.070954 0.0110 BFGS: 135 11:39:49 -1124.071085 0.0100 BFGS: 136 11:39:49 -1124.071268 0.0120 BFGS: 137 11:39:50 -1124.071465 0.0124 BFGS: 138 11:39:50 -1124.071604 0.0103 BFGS: 139 11:39:50 -1124.071689 0.0073 BFGS: 140 11:39:51 -1124.071774 0.0075 BFGS: 141 11:39:51 -1124.071905 0.0076 BFGS: 142 11:39:52 -1124.072076 0.0079 BFGS: 143 11:39:52 -1124.072238 0.0087 BFGS: 144 11:39:52 -1124.072361 0.0108 BFGS: 145 11:39:52 -1124.072474 0.0114 BFGS: 146 11:39:53 -1124.072600 0.0103 BFGS: 147 11:39:53 -1124.072721 0.0089 BFGS: 148 11:39:54 -1124.072805 0.0085 BFGS: 149 11:39:54 -1124.072862 0.0064 BFGS: 150 11:39:54 -1124.072912 0.0047 BFGS: 151 11:39:55 -1124.072959 0.0041 BFGS: 152 11:39:55 -1124.072989 0.0045 BFGS: 153 11:39:55 -1124.073006 0.0040 BFGS: 154 11:39:55 -1124.073018 0.0036 BFGS: 155 11:39:56 -1124.073028 0.0036 BFGS: 156 11:39:56 -1124.073036 0.0034 BFGS: 157 11:39:56 -1124.073044 0.0031 BFGS: 158 11:39:56 -1124.073053 0.0030 BFGS: 159 11:39:57 -1124.073068 0.0033 BFGS: 160 11:39:57 -1124.073088 0.0036 BFGS: 161 11:39:57 -1124.073108 0.0034 BFGS: 162 11:39:58 -1124.073122 0.0032 BFGS: 163 11:39:58 -1124.073133 0.0034 BFGS: 164 11:39:58 -1124.073147 0.0031 BFGS: 165 11:39:59 -1124.073165 0.0037 BFGS: 166 11:39:59 -1124.073181 0.0031 BFGS: 167 11:39:59 -1124.073191 0.0032 BFGS: 168 11:40:00 -1124.073198 0.0032 BFGS: 169 11:40:00 -1124.073206 0.0032 BFGS: 170 11:40:01 -1124.073216 0.0031 BFGS: 171 11:40:01 -1124.073223 0.0030 BFGS: 172 11:40:02 -1124.073226 0.0030 BFGS: 173 11:40:02 -1124.073227 0.0030 BFGS: 174 11:40:03 -1124.073228 0.0030 BFGS: 175 11:40:03 -1124.073230 0.0031 BFGS: 176 11:40:03 -1124.073233 0.0031 BFGS: 177 11:40:04 -1124.073237 0.0031 BFGS: 178 11:40:04 -1124.073242 0.0030 BFGS: 179 11:40:04 -1124.073249 0.0029 BFGS: 180 11:40:05 -1124.073259 0.0034 BFGS: 181 11:40:05 -1124.073274 0.0038 BFGS: 182 11:40:05 -1124.073292 0.0042 BFGS: 183 11:40:06 -1124.073312 0.0045 BFGS: 184 11:40:06 -1124.073334 0.0051 BFGS: 185 11:40:06 -1124.073362 0.0058 BFGS: 186 11:40:07 -1124.073403 0.0060 BFGS: 187 11:40:07 -1124.073450 0.0049 BFGS: 188 11:40:08 -1124.073487 0.0037 BFGS: 189 11:40:08 -1124.073513 0.0042 BFGS: 190 11:40:09 -1124.073536 0.0048 BFGS: 191 11:40:09 -1124.073568 0.0048 BFGS: 192 11:40:09 -1124.073610 0.0044 BFGS: 193 11:40:10 -1124.073646 0.0038 BFGS: 194 11:40:10 -1124.073664 0.0033 BFGS: 195 11:40:10 -1124.073671 0.0025 BFGS: 196 11:40:10 -1124.073676 0.0021 BFGS: 197 11:40:11 -1124.073681 0.0014 BFGS: 198 11:40:11 -1124.073683 0.0008 BFGS: 199 11:40:11 -1124.073684 0.0003 BFGS: 200 11:40:11 -1124.073684 0.0004 BFGS: 201 11:40:12 -1124.073684 0.0004 BFGS: 202 11:40:12 -1124.073684 0.0003 BFGS: 203 11:40:12 -1124.073684 0.0002 BFGS: 204 11:40:12 -1124.073684 0.0002 BFGS: 205 11:40:12 -1124.073684 0.0002 BFGS: 206 11:40:13 -1124.073684 0.0002 BFGS: 207 11:40:13 -1124.073684 0.0002 BFGS: 208 11:40:13 -1124.073684 0.0002 BFGS: 209 11:40:13 -1124.073684 0.0002 BFGS: 210 11:40:13 -1124.073684 0.0002 BFGS: 211 11:40:13 -1124.073684 0.0002 BFGS: 212 11:40:14 -1124.073684 0.0002 BFGS: 213 11:40:14 -1124.073684 0.0002 BFGS: 214 11:40:14 -1124.073684 0.0002 BFGS: 215 11:40:14 -1124.073684 0.0002 BFGS: 216 11:40:15 -1124.073684 0.0002 BFGS: 217 11:40:15 -1124.073684 0.0003 BFGS: 218 11:40:15 -1124.073684 0.0003 BFGS: 219 11:40:15 -1124.073684 0.0003 BFGS: 220 11:40:16 -1124.073685 0.0003 BFGS: 221 11:40:16 -1124.073685 0.0003 BFGS: 222 11:40:16 -1124.073685 0.0004 BFGS: 223 11:40:17 -1124.073685 0.0003 BFGS: 224 11:40:17 -1124.073685 0.0003 BFGS: 225 11:40:17 -1124.073685 0.0001 BFGS: 226 11:40:17 -1124.073685 0.0000 BFGS: 227 11:40:18 -1124.073685 0.0000 BFGS: 228 11:40:18 -1124.073685 0.0000 BFGS: 229 11:40:18 -1124.073685 0.0000 BFGS: 230 11:40:18 -1124.073685 0.0000 BFGS: 231 11:40:19 -1124.073685 0.0000 BFGS: 232 11:40:19 -1124.073685 0.0000 BFGS: 233 11:40:20 -1124.073685 0.0000 BFGS: 234 11:40:20 -1124.073685 0.0000 BFGS: 235 11:40:20 -1124.073685 0.0000 BFGS: 236 11:40:21 -1124.073685 0.0000 BFGS: 237 11:40:21 -1124.073685 0.0000 Minimization converged after 237 steps. Maximum force component: 4.052042877882717e-09 eV/Angstrom Maximum stress component: 1.8695417264426537e-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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 3.97711733e-18] [7.50000000e-01 2.50000000e-01 2.27263848e-17] [7.50000000e-01 7.50000000e-01 2.27263848e-17] [2.50000000e-01 7.50000000e-01 3.97711733e-18] [9.11533680e-01 0.00000000e+00 5.92185764e-01] [8.84663199e-02 0.00000000e+00 4.07814236e-01] [4.11533680e-01 5.00000000e-01 5.92185764e-01] [5.88466320e-01 5.00000000e-01 4.07814236e-01] [2.26599887e-01 0.00000000e+00 3.57889287e-01] [7.73400113e-01 1.12823532e-34 6.42110713e-01] [7.26599887e-01 5.00000000e-01 3.57889287e-01] [2.73400113e-01 5.00000000e-01 6.42110713e-01] [6.50057097e-01 1.32398592e-34 6.96332743e-01] [3.49942903e-01 8.00797938e-35 3.03667257e-01] [1.50057097e-01 5.00000000e-01 6.96332743e-01] [8.49942903e-01 5.00000000e-01 3.03667257e-01] [1.85893902e-01 7.75884224e-35 8.36642341e-01] [8.14106098e-01 4.80478763e-35 1.63357659e-01] [6.85893902e-01 5.00000000e-01 8.36642341e-01] [3.14106098e-01 5.00000000e-01 1.63357659e-01] [4.29582442e-01 1.11043981e-34 7.07619349e-01] [5.70417558e-01 6.67331615e-35 2.92380651e-01] [9.29582442e-01 5.00000000e-01 7.07619349e-01] [7.04175584e-02 5.00000000e-01 2.92380651e-01] [8.53772195e-01 0.00000000e+00 6.37187422e-02] [1.46227805e-01 1.17450364e-34 9.36281258e-01] [3.53772195e-01 5.00000000e-01 6.37187422e-02] [6.46227805e-01 5.00000000e-01 9.36281258e-01] [9.16467968e-01 0.00000000e+00 4.68777799e-01] [8.35320324e-02 8.32829856e-35 5.31222201e-01] [4.16467968e-01 5.00000000e-01 4.68777799e-01] [5.83532032e-01 5.00000000e-01 5.31222201e-01] [1.37676284e-01 2.69561421e-01 3.01604747e-01] [8.62323716e-01 2.69561421e-01 6.98395253e-01] [6.37676284e-01 7.69561421e-01 3.01604747e-01] [3.62323716e-01 7.69561421e-01 6.98395253e-01] [8.62323716e-01 7.30438579e-01 6.98395253e-01] [1.37676284e-01 7.30438579e-01 3.01604747e-01] [3.62323716e-01 2.30438579e-01 6.98395253e-01] [6.37676284e-01 2.30438579e-01 3.01604747e-01] [5.66285771e-01 7.89773500e-01 8.69660007e-01] [4.33714229e-01 7.89773500e-01 1.30339993e-01] [6.62857714e-02 2.89773500e-01 8.69660007e-01] [9.33714229e-01 2.89773500e-01 1.30339993e-01] [4.33714229e-01 2.10226500e-01 1.30339993e-01] [5.66285771e-01 2.10226500e-01 8.69660007e-01] [9.33714229e-01 7.10226500e-01 1.30339993e-01] [6.62857714e-02 7.10226500e-01 8.69660007e-01] [3.39348255e-01 2.04607472e-01 5.14293589e-01] [6.60651745e-01 2.04607472e-01 4.85706411e-01] [8.39348255e-01 7.04607472e-01 5.14293589e-01] [1.60651745e-01 7.04607472e-01 4.85706411e-01] [6.60651745e-01 7.95392528e-01 4.85706411e-01] [3.39348255e-01 7.95392528e-01 5.14293589e-01] [1.60651745e-01 2.95392528e-01 4.85706411e-01] [8.39348255e-01 2.95392528e-01 5.14293589e-01] [7.57042612e-01 2.10782853e-01 9.18461809e-01] [2.42957388e-01 2.10782853e-01 8.15381913e-02] [2.57042612e-01 7.10782853e-01 9.18461809e-01] [7.42957388e-01 7.10782853e-01 8.15381913e-02] [2.42957388e-01 7.89217147e-01 8.15381913e-02] [7.57042612e-01 7.89217147e-01 9.18461809e-01] [7.42957388e-01 2.89217147e-01 8.15381913e-02] [2.57042612e-01 2.89217147e-01 9.18461809e-01] [4.86769947e-01 2.05437342e-01 5.45405256e-01] [5.13230053e-01 2.05437342e-01 4.54594744e-01] [9.86769947e-01 7.05437342e-01 5.45405256e-01] [1.32300530e-02 7.05437342e-01 4.54594744e-01] [5.13230053e-01 7.94562658e-01 4.54594744e-01] [4.86769947e-01 7.94562658e-01 5.45405256e-01] [1.32300530e-02 2.94562658e-01 4.54594744e-01] [9.86769947e-01 2.94562658e-01 5.45405256e-01] [3.47466271e-01 2.66561785e-01 3.49986337e-01] [6.52533729e-01 2.66561785e-01 6.50013663e-01] [8.47466271e-01 7.66561785e-01 3.49986337e-01] [1.52533729e-01 7.66561785e-01 6.50013663e-01] [6.52533729e-01 7.33438215e-01 6.50013663e-01] [3.47466271e-01 7.33438215e-01 3.49986337e-01] [1.52533729e-01 2.33438215e-01 6.50013663e-01] [8.47466271e-01 2.33438215e-01 3.49986337e-01] [6.69161515e-01 2.78772874e-01 7.56048159e-01] [3.30838485e-01 2.78772874e-01 2.43951841e-01] [1.69161515e-01 7.78772874e-01 7.56048159e-01] [8.30838485e-01 7.78772874e-01 2.43951841e-01] [3.30838485e-01 7.21227126e-01 2.43951841e-01] [6.69161515e-01 7.21227126e-01 7.56048159e-01] [8.30838485e-01 2.21227126e-01 2.43951841e-01] [1.69161515e-01 2.21227126e-01 7.56048159e-01] [2.87363389e-01 2.76135984e-01 3.80234353e-01] [7.12636611e-01 2.76135984e-01 6.19765647e-01] [7.87363389e-01 7.76135984e-01 3.80234353e-01] [2.12636611e-01 7.76135984e-01 6.19765647e-01] [7.12636611e-01 7.23864016e-01 6.19765647e-01] [2.87363389e-01 7.23864016e-01 3.80234353e-01] [2.12636611e-01 2.23864016e-01 6.19765647e-01] [7.87363389e-01 2.23864016e-01 3.80234353e-01] [4.26523441e-01 2.96812719e-01 6.74410891e-01] [5.73476559e-01 2.96812719e-01 3.25589109e-01] [9.26523441e-01 7.96812719e-01 6.74410891e-01] [7.34765595e-02 7.96812719e-01 3.25589109e-01] [5.73476559e-01 7.03187281e-01 3.25589109e-01] [4.26523441e-01 7.03187281e-01 6.74410891e-01] [7.34765595e-02 2.03187281e-01 3.25589109e-01] [9.26523441e-01 2.03187281e-01 6.74410891e-01] [5.48288164e-01 2.60282531e-01 7.15878987e-01] [4.51711836e-01 2.60282531e-01 2.84121013e-01] [4.82881638e-02 7.60282531e-01 7.15878987e-01] [9.51711836e-01 7.60282531e-01 2.84121013e-01] [4.51711836e-01 7.39717469e-01 2.84121013e-01] [5.48288164e-01 7.39717469e-01 7.15878987e-01] [9.51711836e-01 2.39717469e-01 2.84121013e-01] [4.82881638e-02 2.39717469e-01 7.15878987e-01] [3.83098801e-01 3.12826102e-01 4.34870268e-01] [6.16901199e-01 3.12826102e-01 5.65129732e-01] [8.83098801e-01 8.12826102e-01 4.34870268e-01] [1.16901199e-01 8.12826102e-01 5.65129732e-01] [6.16901199e-01 6.87173898e-01 5.65129732e-01] [3.83098801e-01 6.87173898e-01 4.34870268e-01] [1.16901199e-01 1.87173898e-01 5.65129732e-01] [8.83098801e-01 1.87173898e-01 4.34870268e-01] [4.31420295e-01 3.14472342e-01 6.24157822e-01] [5.68579705e-01 3.14472342e-01 3.75842178e-01] [9.31420295e-01 8.14472342e-01 6.24157822e-01] [6.85797047e-02 8.14472342e-01 3.75842178e-01] [5.68579705e-01 6.85527658e-01 3.75842178e-01] [4.31420295e-01 6.85527658e-01 6.24157822e-01] [6.85797047e-02 1.85527658e-01 3.75842178e-01] [9.31420295e-01 1.85527658e-01 6.24157822e-01] [2.48495733e-01 1.86899349e-01 3.89668253e-01] [7.51504267e-01 1.86899349e-01 6.10331747e-01] [7.48495733e-01 6.86899349e-01 3.89668253e-01] [2.51504267e-01 6.86899349e-01 6.10331747e-01] [7.51504267e-01 8.13100651e-01 6.10331747e-01] [2.48495733e-01 8.13100651e-01 3.89668253e-01] [2.51504267e-01 3.13100651e-01 6.10331747e-01] [7.48495733e-01 3.13100651e-01 3.89668253e-01] [6.15502452e-01 1.86695347e-01 6.62775399e-01] [3.84497548e-01 1.86695347e-01 3.37224601e-01] [1.15502452e-01 6.86695347e-01 6.62775399e-01] [8.84497548e-01 6.86695347e-01 3.37224601e-01] [3.84497548e-01 8.13304653e-01 3.37224601e-01] [6.15502452e-01 8.13304653e-01 6.62775399e-01] [8.84497548e-01 3.13304653e-01 3.37224601e-01] [1.15502452e-01 3.13304653e-01 6.62775399e-01] [6.64483655e-01 3.12707684e-01 8.05774558e-01] [3.35516345e-01 3.12707684e-01 1.94225442e-01] [1.64483655e-01 8.12707684e-01 8.05774558e-01] [8.35516345e-01 8.12707684e-01 1.94225442e-01] [3.35516345e-01 6.87292316e-01 1.94225442e-01] [6.64483655e-01 6.87292316e-01 8.05774558e-01] [8.35516345e-01 1.87292316e-01 1.94225442e-01] [1.64483655e-01 1.87292316e-01 8.05774558e-01] [4.45816426e-01 8.14475964e-01 7.36908539e-01] [5.54183574e-01 8.14475964e-01 2.63091461e-01] [9.45816426e-01 3.14475964e-01 7.36908539e-01] [5.41835740e-02 3.14475964e-01 2.63091461e-01] [5.54183574e-01 1.85524036e-01 2.63091461e-01] [4.45816426e-01 1.85524036e-01 7.36908539e-01] [5.41835740e-02 6.85524036e-01 2.63091461e-01] [9.45816426e-01 6.85524036e-01 7.36908539e-01] [8.24128514e-01 1.86443051e-01 2.82429355e-02] [1.75871486e-01 1.86443051e-01 9.71757065e-01] [3.24128514e-01 6.86443051e-01 2.82429355e-02] [6.75871486e-01 6.86443051e-01 9.71757065e-01] [1.75871486e-01 8.13556949e-01 9.71757065e-01] [8.24128514e-01 8.13556949e-01 2.82429355e-02] [6.75871486e-01 3.13556949e-01 9.71757065e-01] [3.24128514e-01 3.13556949e-01 2.82429355e-02]] cellpar = Cell([[30.72742580393621, 6.178695192908058e-20, 0.18963644211980732], [2.0092998293596203e-20, 8.455125992653294, 3.8569093547788074e-20], [-27.178454418272345, -2.365693649396361e-20, 12.045196719245439]]) forces = [[-4.28800403e-29 5.33593468e-29 1.90039696e-29] [ 1.39838700e-28 -4.00195101e-29 -1.84055825e-29] [ 1.93917319e-28 6.66991834e-29 1.19677420e-30] [-5.40786194e-29 5.33593468e-29 -1.96023567e-29] [-1.45571912e-10 2.90027153e-30 1.25728403e-09] [ 1.45571912e-10 -2.90027153e-30 -1.25728403e-09] [-1.45571912e-10 2.90027153e-30 1.25728403e-09] [ 1.45571912e-10 -4.56775112e-30 -1.25728403e-09] [-4.60782079e-10 3.50835895e-30 1.74470937e-09] [ 4.60782079e-10 -3.50835895e-30 -1.74470937e-09] [-4.60782079e-10 3.50835895e-30 1.74470937e-09] [ 4.60782079e-10 -3.50835895e-30 -1.74470937e-09] [-3.47243814e-10 -2.42321478e-30 -6.81861140e-10] [ 3.47243814e-10 2.42321478e-30 6.81861140e-10] [-3.47243814e-10 -2.42321478e-30 -6.81861140e-10] [ 3.47243814e-10 2.42321478e-30 6.81861140e-10] [-1.64756542e-10 7.83219970e-31 4.38152181e-10] [ 1.64756542e-10 -7.83219970e-31 -4.38152181e-10] [-1.64756542e-10 7.83219970e-31 4.38152181e-10] [ 1.64756542e-10 -7.83219970e-31 -4.38152181e-10] [-1.32534268e-10 -3.93596084e-31 -5.08991911e-11] [ 1.32534268e-10 3.93596084e-31 5.08991911e-11] [-1.32534268e-10 -3.93596084e-31 -5.08991911e-11] [ 1.32534268e-10 3.93596084e-31 5.08991911e-11] [ 1.88024145e-11 -6.58771423e-31 -2.74367881e-10] [-1.88024145e-11 6.58771423e-31 2.74367881e-10] [ 1.88024145e-11 -6.58771423e-31 -2.74367881e-10] [-1.88024145e-11 6.58771423e-31 2.74367881e-10] [-4.62247393e-11 2.32764852e-30 9.53540018e-10] [ 4.62247393e-11 -2.32764852e-30 -9.53540018e-10] [-4.62247393e-11 2.32764852e-30 9.53540018e-10] [ 4.62247393e-11 -2.32764852e-30 -9.53540018e-10] [-1.35532841e-09 2.92363807e-11 -7.70107571e-11] [ 1.35532841e-09 2.92363807e-11 7.70107571e-11] [-1.35532841e-09 2.92363807e-11 -7.70107571e-11] [ 1.35532841e-09 2.92363807e-11 7.70107571e-11] [ 1.35532841e-09 -2.92363807e-11 7.70107571e-11] [-1.35532841e-09 -2.92363807e-11 -7.70107571e-11] [ 1.35532841e-09 -2.92363807e-11 7.70107571e-11] [-1.35532841e-09 -2.92363807e-11 -7.70107571e-11] [ 7.36149630e-10 -7.63270957e-10 2.39309717e-09] [-7.36149630e-10 -7.63270957e-10 -2.39309717e-09] [ 7.36149630e-10 -7.63270957e-10 2.39309717e-09] [-7.36149630e-10 -7.63270957e-10 -2.39309717e-09] [-7.36149630e-10 7.63270957e-10 -2.39309717e-09] [ 7.36149630e-10 7.63270957e-10 2.39309717e-09] [-7.36149630e-10 7.63270957e-10 -2.39309717e-09] [ 7.36149630e-10 7.63270957e-10 2.39309717e-09] [ 5.34911615e-10 7.55592720e-10 -1.55920689e-11] [-5.34911615e-10 7.55592720e-10 1.55920689e-11] [ 5.34911615e-10 7.55592720e-10 -1.55920689e-11] [-5.34911615e-10 7.55592720e-10 1.55920689e-11] [-5.34911615e-10 -7.55592720e-10 1.55920689e-11] [ 5.34911615e-10 -7.55592720e-10 -1.55920689e-11] [-5.34911615e-10 -7.55592720e-10 1.55920689e-11] [ 5.34911615e-10 -7.55592720e-10 -1.55920689e-11] [ 4.81935547e-10 -4.97270402e-11 -1.70113663e-10] [-4.81935547e-10 -4.97270402e-11 1.70113663e-10] [ 4.81935547e-10 -4.97270402e-11 -1.70113663e-10] [-4.81935547e-10 -4.97270402e-11 1.70113663e-10] [-4.81935547e-10 4.97270402e-11 1.70113663e-10] [ 4.81935547e-10 4.97270402e-11 -1.70113663e-10] [-4.81935547e-10 4.97270402e-11 1.70113663e-10] [ 4.81935547e-10 4.97270402e-11 -1.70113663e-10] [ 7.81975520e-10 -7.22688610e-11 2.08727024e-09] [-7.81975520e-10 -7.22688610e-11 -2.08727024e-09] [ 7.81975520e-10 -7.22688610e-11 2.08727024e-09] [-7.81975520e-10 -7.22688610e-11 -2.08727024e-09] [-7.81975520e-10 7.22688610e-11 -2.08727024e-09] [ 7.81975520e-10 7.22688610e-11 2.08727024e-09] [-7.81975520e-10 7.22688610e-11 -2.08727024e-09] [ 7.81975520e-10 7.22688610e-11 2.08727024e-09] [ 2.66813342e-11 7.04103616e-11 1.08425678e-10] [-2.66813342e-11 7.04103616e-11 -1.08425678e-10] [ 2.66813342e-11 7.04103616e-11 1.08425678e-10] [-2.66813342e-11 7.04103616e-11 -1.08425678e-10] [-2.66813342e-11 -7.04103616e-11 -1.08425678e-10] [ 2.66813342e-11 -7.04103616e-11 1.08425678e-10] [-2.66813342e-11 -7.04103616e-11 -1.08425678e-10] [ 2.66813342e-11 -7.04103616e-11 1.08425678e-10] [-2.65986740e-10 1.12399133e-10 -1.87745441e-10] [ 2.65986740e-10 1.12399133e-10 1.87745441e-10] [-2.65986740e-10 1.12399133e-10 -1.87745441e-10] [ 2.65986740e-10 1.12399133e-10 1.87745441e-10] [ 2.65986740e-10 -1.12399133e-10 1.87745441e-10] [-2.65986740e-10 -1.12399133e-10 -1.87745441e-10] [ 2.65986740e-10 -1.12399133e-10 1.87745441e-10] [-2.65986740e-10 -1.12399133e-10 -1.87745441e-10] [-4.05204288e-09 -2.02970232e-09 -2.36005986e-10] [ 4.05204288e-09 -2.02970232e-09 2.36005986e-10] [-4.05204288e-09 -2.02970232e-09 -2.36005986e-10] [ 4.05204288e-09 -2.02970232e-09 2.36005986e-10] [ 4.05204288e-09 2.02970232e-09 2.36005986e-10] [-4.05204288e-09 2.02970232e-09 -2.36005986e-10] [ 4.05204288e-09 2.02970232e-09 2.36005986e-10] [-4.05204288e-09 2.02970232e-09 -2.36005986e-10] [-9.23916521e-10 2.44150516e-10 1.01976348e-09] [ 9.23916521e-10 2.44150516e-10 -1.01976348e-09] [-9.23916521e-10 2.44150516e-10 1.01976348e-09] [ 9.23916521e-10 2.44150516e-10 -1.01976348e-09] [ 9.23916521e-10 -2.44150516e-10 -1.01976348e-09] [-9.23916521e-10 -2.44150516e-10 1.01976348e-09] [ 9.23916521e-10 -2.44150516e-10 -1.01976348e-09] [-9.23916521e-10 -2.44150516e-10 1.01976348e-09] [-1.57772279e-09 4.25730775e-10 -1.00585374e-09] [ 1.57772279e-09 4.25730775e-10 1.00585374e-09] [-1.57772279e-09 4.25730775e-10 -1.00585374e-09] [ 1.57772279e-09 4.25730775e-10 1.00585374e-09] [ 1.57772279e-09 -4.25730775e-10 1.00585374e-09] [-1.57772279e-09 -4.25730775e-10 -1.00585374e-09] [ 1.57772279e-09 -4.25730775e-10 1.00585374e-09] [-1.57772279e-09 -4.25730775e-10 -1.00585374e-09] [ 2.88761711e-09 -8.56106838e-10 -6.71007098e-10] [-2.88761711e-09 -8.56106838e-10 6.71007098e-10] [ 2.88761711e-09 -8.56106838e-10 -6.71007098e-10] [-2.88761711e-09 -8.56106838e-10 6.71007098e-10] [-2.88761711e-09 8.56106838e-10 6.71007098e-10] [ 2.88761711e-09 8.56106838e-10 -6.71007098e-10] [-2.88761711e-09 8.56106838e-10 6.71007098e-10] [ 2.88761711e-09 8.56106838e-10 -6.71007098e-10] [ 1.18676997e-09 3.72456180e-10 -1.70558187e-09] [-1.18676997e-09 3.72456180e-10 1.70558187e-09] [ 1.18676997e-09 3.72456180e-10 -1.70558187e-09] [-1.18676997e-09 3.72456180e-10 1.70558187e-09] [-1.18676997e-09 -3.72456180e-10 1.70558187e-09] [ 1.18676997e-09 -3.72456180e-10 -1.70558187e-09] [-1.18676997e-09 -3.72456180e-10 1.70558187e-09] [ 1.18676997e-09 -3.72456180e-10 -1.70558187e-09] [ 2.17546059e-09 -1.14781457e-09 -1.09703029e-09] [-2.17546059e-09 -1.14781457e-09 1.09703029e-09] [ 2.17546059e-09 -1.14781457e-09 -1.09703029e-09] [-2.17546059e-09 -1.14781457e-09 1.09703029e-09] [-2.17546059e-09 1.14781457e-09 1.09703029e-09] [ 2.17546059e-09 1.14781457e-09 -1.09703029e-09] [-2.17546059e-09 1.14781457e-09 1.09703029e-09] [ 2.17546059e-09 1.14781457e-09 -1.09703029e-09] [-2.51190793e-11 -1.50659663e-09 -8.28226179e-10] [ 2.51190793e-11 -1.50659663e-09 8.28226179e-10] [-2.51190793e-11 -1.50659663e-09 -8.28226179e-10] [ 2.51190793e-11 -1.50659663e-09 8.28226179e-10] [ 2.51190793e-11 1.50659663e-09 8.28226179e-10] [-2.51190793e-11 1.50659663e-09 -8.28226179e-10] [ 2.51190793e-11 1.50659663e-09 8.28226179e-10] [-2.51190793e-11 1.50659663e-09 -8.28226179e-10] [ 1.90352765e-09 -1.15844430e-09 -3.56644196e-10] [-1.90352765e-09 -1.15844430e-09 3.56644196e-10] [ 1.90352765e-09 -1.15844430e-09 -3.56644196e-10] [-1.90352765e-09 -1.15844430e-09 3.56644196e-10] [-1.90352765e-09 1.15844430e-09 3.56644196e-10] [ 1.90352765e-09 1.15844430e-09 -3.56644196e-10] [-1.90352765e-09 1.15844430e-09 3.56644196e-10] [ 1.90352765e-09 1.15844430e-09 -3.56644196e-10] [-1.30023860e-09 -5.41417041e-10 -1.76567736e-09] [ 1.30023860e-09 -5.41417041e-10 1.76567736e-09] [-1.30023860e-09 -5.41417041e-10 -1.76567736e-09] [ 1.30023860e-09 -5.41417041e-10 1.76567736e-09] [ 1.30023860e-09 5.41417041e-10 1.76567736e-09] [-1.30023860e-09 5.41417041e-10 -1.76567736e-09] [ 1.30023860e-09 5.41417041e-10 1.76567736e-09] [-1.30023860e-09 5.41417041e-10 -1.76567736e-09] [-4.05356363e-10 -1.14107914e-10 1.12797391e-09] [ 4.05356363e-10 -1.14107914e-10 -1.12797391e-09] [-4.05356363e-10 -1.14107914e-10 1.12797391e-09] [ 4.05356363e-10 -1.14107914e-10 -1.12797391e-09] [ 4.05356363e-10 1.14107914e-10 -1.12797391e-09] [-4.05356363e-10 1.14107914e-10 1.12797391e-09] [ 4.05356363e-10 1.14107914e-10 -1.12797391e-09] [-4.05356363e-10 1.14107914e-10 1.12797391e-09]] stress = [ 1.59102913e-11 1.86954173e-11 4.21250724e-12 2.55955375e-32 -8.97247239e-12 -3.75827116e-32] energy per atom = -6.690914793989383 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0