element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP36_1_24a_12a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', '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', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28', 'x29', 'y29', 'z29', 'x30', 'y30', 'z30', 'x31', 'y31', 'z31', 'x32', 'y32', 'z32', 'x33', 'y33', 'z33', 'x34', 'y34', 'z34', 'x35', 'y35', 'z35', 'x36', 'y36', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2029', '0.99626205', '0.97546426', '81.0235', '81.8096', '111.5295', '0.34374528', '0.99602032', '0.77614801', '0.78881136', '0.77053989', '0.70147415', '0.93541725', '0.69318368', '0.46658703', '0.6947163', '0.92515016', '0.48308027', '0.18920172', '0.93709847', '0.28455709', '0.92578639', '0.19061704', '0.30085764', '0.014614409', '0.70135205', '0.16715655', '0.6819644', '0.015721574', '0.19189205', '0.89605887', '0.90292997', '0.2507981', '0.86986121', '0.52215252', '0.75014031', '0.53919995', '0.84121942', '0.77507747', '0.12040687', '0.10333034', '0.72943308', '0.1455525', '0.4893809', '0.22514287', '0.48233134', '0.16515782', '0.20147031', '0.0085589079', '0.31566519', '0.8008872', '0.82974651', '0.075752905', '0.6902728', '0.096189457', '0.81866732', '0.67292293', '0.089855662', '0.31238523', '0.50582191', '0.32017407', '0.091111809', '0.49055898', '0.96781271', '0.47376119', '0.01369389', '0.47516713', '0.96482118', '0.014792641', '0.23619773', '0.24575878', '0.26350276', '0.71476512', '0.25216001', '0.95626713', '0.2573297', '0.70631804', '0.96052925', '0.0089470428', '0.80840671', '0.29297487', '0.79967719', '0.0091046976', '0.30707324', '0.92290903', '0.70163428', '0.64795855', '0.71332266', '0.90349169', '0.66241852', '0.097396024', '0.59316825', '0.091102522', '0.58948222', '0.10027576', '0.090488242', '0.21970298', '0.0018054266', '0.66690965', '0.012212492', '0.20156693', '0.68082043', '0.30661476', '0.10982259', '0.31003537', '0.099190172', '0.30898777', '0.32377132', '0.4045415', '0.87806275', '0.88190789', '0.89105908', '0.39204733', '0.88074496'] 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', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.34374528 0.99602032 0.77614801] [0.78881136 0.77053989 0.70147415] [0.93541725 0.69318368 0.46658703] [0.6947163 0.92515016 0.48308027] [0.18920172 0.93709847 0.28455709] [0.92578639 0.19061704 0.30085764] [0.01461441 0.70135205 0.16715655] [0.6819644 0.01572157 0.19189205] [0.89605887 0.90292997 0.2507981 ] [0.86986121 0.52215252 0.75014031] [0.53919995 0.84121942 0.77507747] [0.12040687 0.10333034 0.72943308] [0.1455525 0.4893809 0.22514287] [0.48233134 0.16515782 0.20147031] [0.00855891 0.31566519 0.8008872 ] [0.82974651 0.0757529 0.6902728 ] [0.09618946 0.81866732 0.67292293] [0.08985566 0.31238523 0.50582191] [0.32017407 0.09111181 0.49055898] [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]] spacegroup = 1 cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]] ========================================= Step Time Energy fmax BFGS: 0 17:04:03 -240.492961 1.015314 BFGS: 1 17:04:03 -240.600579 0.915683 BFGS: 2 17:04:03 -240.681720 0.522227 BFGS: 3 17:04:03 -240.741912 0.426585 BFGS: 4 17:04:03 -240.768081 0.313819 BFGS: 5 17:04:03 -240.789631 0.298997 BFGS: 6 17:04:04 -240.814376 0.311032 BFGS: 7 17:04:04 -240.837216 0.321823 BFGS: 8 17:04:04 -240.856270 0.243721 BFGS: 9 17:04:04 -240.872602 0.238663 BFGS: 10 17:04:04 -240.886428 0.235121 BFGS: 11 17:04:04 -240.897161 0.169155 BFGS: 12 17:04:04 -240.905376 0.146466 BFGS: 13 17:04:04 -240.912136 0.127128 BFGS: 14 17:04:05 -240.917719 0.152953 BFGS: 15 17:04:05 -240.922787 0.176888 BFGS: 16 17:04:05 -240.927133 0.138907 BFGS: 17 17:04:05 -240.930683 0.091516 BFGS: 18 17:04:05 -240.932922 0.081542 BFGS: 19 17:04:05 -240.934191 0.072517 BFGS: 20 17:04:05 -240.935236 0.064742 BFGS: 21 17:04:05 -240.936549 0.070571 BFGS: 22 17:04:05 -240.938051 0.081775 BFGS: 23 17:04:06 -240.939400 0.066003 BFGS: 24 17:04:06 -240.940483 0.058768 BFGS: 25 17:04:06 -240.941568 0.062323 BFGS: 26 17:04:06 -240.942888 0.061607 BFGS: 27 17:04:06 -240.944294 0.076215 BFGS: 28 17:04:06 -240.945467 0.081330 BFGS: 29 17:04:07 -240.946426 0.068343 BFGS: 30 17:04:07 -240.947375 0.060073 BFGS: 31 17:04:07 -240.948377 0.057217 BFGS: 32 17:04:07 -240.949247 0.055319 BFGS: 33 17:04:07 -240.949888 0.054083 BFGS: 34 17:04:08 -240.950428 0.044263 BFGS: 35 17:04:08 -240.951017 0.053654 BFGS: 36 17:04:08 -240.951613 0.047305 BFGS: 37 17:04:08 -240.952082 0.033609 BFGS: 38 17:04:08 -240.952425 0.034101 BFGS: 39 17:04:08 -240.952741 0.031691 BFGS: 40 17:04:09 -240.953069 0.030386 BFGS: 41 17:04:09 -240.953371 0.028653 BFGS: 42 17:04:09 -240.953636 0.028452 BFGS: 43 17:04:09 -240.953922 0.036145 BFGS: 44 17:04:09 -240.954291 0.037340 BFGS: 45 17:04:09 -240.954714 0.041757 BFGS: 46 17:04:10 -240.955090 0.039418 BFGS: 47 17:04:10 -240.955387 0.043118 BFGS: 48 17:04:10 -240.955672 0.035943 BFGS: 49 17:04:10 -240.956001 0.029910 BFGS: 50 17:04:10 -240.956340 0.038900 BFGS: 51 17:04:10 -240.956640 0.036693 BFGS: 52 17:04:10 -240.956930 0.039760 BFGS: 53 17:04:11 -240.957294 0.047015 BFGS: 54 17:04:11 -240.957770 0.042090 BFGS: 55 17:04:11 -240.958245 0.038825 BFGS: 56 17:04:12 -240.958581 0.031169 BFGS: 57 17:04:12 -240.958794 0.025396 BFGS: 58 17:04:12 -240.958969 0.023538 BFGS: 59 17:04:12 -240.959154 0.028549 BFGS: 60 17:04:12 -240.959332 0.026273 BFGS: 61 17:04:12 -240.959484 0.023062 BFGS: 62 17:04:13 -240.959616 0.019314 BFGS: 63 17:04:13 -240.959737 0.019958 BFGS: 64 17:04:13 -240.959852 0.018590 BFGS: 65 17:04:14 -240.959957 0.015807 BFGS: 66 17:04:14 -240.960047 0.015123 BFGS: 67 17:04:14 -240.960117 0.014238 BFGS: 68 17:04:14 -240.960169 0.013261 BFGS: 69 17:04:15 -240.960221 0.014281 BFGS: 70 17:04:15 -240.960287 0.020648 BFGS: 71 17:04:15 -240.960374 0.022316 BFGS: 72 17:04:15 -240.960465 0.018525 BFGS: 73 17:04:15 -240.960543 0.015593 BFGS: 74 17:04:16 -240.960616 0.017155 BFGS: 75 17:04:16 -240.960704 0.023519 BFGS: 76 17:04:16 -240.960806 0.024749 BFGS: 77 17:04:16 -240.960894 0.018941 BFGS: 78 17:04:16 -240.960957 0.013761 BFGS: 79 17:04:16 -240.961016 0.014595 BFGS: 80 17:04:16 -240.961099 0.019147 BFGS: 81 17:04:17 -240.961213 0.019475 BFGS: 82 17:04:17 -240.961336 0.022154 BFGS: 83 17:04:17 -240.961448 0.022436 BFGS: 84 17:04:17 -240.961551 0.021473 BFGS: 85 17:04:17 -240.961656 0.018394 BFGS: 86 17:04:17 -240.961754 0.017521 BFGS: 87 17:04:17 -240.961831 0.012235 BFGS: 88 17:04:17 -240.961888 0.012634 BFGS: 89 17:04:18 -240.961938 0.013661 BFGS: 90 17:04:18 -240.961985 0.012199 BFGS: 91 17:04:18 -240.962025 0.011262 BFGS: 92 17:04:18 -240.962058 0.010194 BFGS: 93 17:04:18 -240.962091 0.009152 BFGS: 94 17:04:18 -240.962125 0.008933 BFGS: 95 17:04:18 -240.962158 0.010212 BFGS: 96 17:04:19 -240.962187 0.009974 BFGS: 97 17:04:19 -240.962216 0.010595 BFGS: 98 17:04:19 -240.962247 0.010493 BFGS: 99 17:04:19 -240.962279 0.009886 BFGS: 100 17:04:19 -240.962315 0.012769 BFGS: 101 17:04:19 -240.962359 0.013836 BFGS: 102 17:04:19 -240.962417 0.016197 BFGS: 103 17:04:20 -240.962489 0.017604 BFGS: 104 17:04:20 -240.962560 0.015575 BFGS: 105 17:04:20 -240.962614 0.013221 BFGS: 106 17:04:20 -240.962653 0.010989 BFGS: 107 17:04:20 -240.962685 0.010984 BFGS: 108 17:04:20 -240.962713 0.010136 BFGS: 109 17:04:21 -240.962741 0.011827 BFGS: 110 17:04:21 -240.962771 0.011842 BFGS: 111 17:04:21 -240.962805 0.011968 BFGS: 112 17:04:21 -240.962843 0.011812 BFGS: 113 17:04:21 -240.962878 0.010002 BFGS: 114 17:04:21 -240.962906 0.009112 BFGS: 115 17:04:21 -240.962927 0.007791 BFGS: 116 17:04:21 -240.962944 0.005455 BFGS: 117 17:04:21 -240.962958 0.006264 BFGS: 118 17:04:21 -240.962970 0.005567 BFGS: 119 17:04:21 -240.962981 0.005053 BFGS: 120 17:04:21 -240.962990 0.005028 BFGS: 121 17:04:21 -240.963000 0.005390 BFGS: 122 17:04:21 -240.963011 0.006759 BFGS: 123 17:04:21 -240.963024 0.007258 BFGS: 124 17:04:21 -240.963037 0.005656 BFGS: 125 17:04:22 -240.963046 0.005337 BFGS: 126 17:04:22 -240.963051 0.004936 BFGS: 127 17:04:22 -240.963057 0.004222 BFGS: 128 17:04:22 -240.963064 0.004841 BFGS: 129 17:04:22 -240.963072 0.005001 BFGS: 130 17:04:22 -240.963080 0.004537 BFGS: 131 17:04:22 -240.963086 0.003985 BFGS: 132 17:04:22 -240.963089 0.003501 BFGS: 133 17:04:22 -240.963091 0.002849 BFGS: 134 17:04:22 -240.963094 0.002804 BFGS: 135 17:04:22 -240.963096 0.002959 BFGS: 136 17:04:22 -240.963098 0.002289 BFGS: 137 17:04:22 -240.963099 0.002330 BFGS: 138 17:04:22 -240.963101 0.002814 BFGS: 139 17:04:22 -240.963103 0.002655 BFGS: 140 17:04:23 -240.963105 0.002563 BFGS: 141 17:04:23 -240.963106 0.002488 BFGS: 142 17:04:23 -240.963107 0.002025 BFGS: 143 17:04:23 -240.963108 0.001676 BFGS: 144 17:04:23 -240.963109 0.001690 BFGS: 145 17:04:23 -240.963110 0.001669 BFGS: 146 17:04:23 -240.963111 0.001965 BFGS: 147 17:04:23 -240.963112 0.002432 BFGS: 148 17:04:24 -240.963114 0.002484 BFGS: 149 17:04:24 -240.963116 0.003035 BFGS: 150 17:04:24 -240.963118 0.002935 BFGS: 151 17:04:24 -240.963120 0.002475 BFGS: 152 17:04:24 -240.963122 0.002500 BFGS: 153 17:04:24 -240.963124 0.002548 BFGS: 154 17:04:24 -240.963126 0.002134 BFGS: 155 17:04:24 -240.963127 0.002299 BFGS: 156 17:04:24 -240.963128 0.002028 BFGS: 157 17:04:25 -240.963130 0.001862 BFGS: 158 17:04:25 -240.963131 0.001825 BFGS: 159 17:04:25 -240.963132 0.001744 BFGS: 160 17:04:25 -240.963133 0.001408 BFGS: 161 17:04:25 -240.963133 0.001361 BFGS: 162 17:04:25 -240.963134 0.001483 BFGS: 163 17:04:25 -240.963134 0.001405 BFGS: 164 17:04:25 -240.963135 0.000896 BFGS: 165 17:04:25 -240.963135 0.000737 BFGS: 166 17:04:25 -240.963135 0.000699 BFGS: 167 17:04:25 -240.963135 0.000717 BFGS: 168 17:04:25 -240.963135 0.000602 BFGS: 169 17:04:25 -240.963135 0.000601 BFGS: 170 17:04:25 -240.963135 0.000446 BFGS: 171 17:04:25 -240.963135 0.000301 BFGS: 172 17:04:25 -240.963135 0.000309 BFGS: 173 17:04:25 -240.963135 0.000329 BFGS: 174 17:04:26 -240.963136 0.000315 BFGS: 175 17:04:26 -240.963136 0.000306 BFGS: 176 17:04:26 -240.963136 0.000294 BFGS: 177 17:04:26 -240.963136 0.000297 BFGS: 178 17:04:26 -240.963136 0.000411 BFGS: 179 17:04:26 -240.963136 0.000477 BFGS: 180 17:04:26 -240.963136 0.000391 BFGS: 181 17:04:26 -240.963136 0.000379 BFGS: 182 17:04:26 -240.963136 0.000400 BFGS: 183 17:04:26 -240.963136 0.000456 BFGS: 184 17:04:26 -240.963136 0.000619 BFGS: 185 17:04:26 -240.963136 0.000599 BFGS: 186 17:04:26 -240.963136 0.000413 BFGS: 187 17:04:26 -240.963136 0.000390 BFGS: 188 17:04:26 -240.963136 0.000383 BFGS: 189 17:04:26 -240.963136 0.000396 BFGS: 190 17:04:26 -240.963136 0.000311 BFGS: 191 17:04:26 -240.963136 0.000261 BFGS: 192 17:04:26 -240.963136 0.000251 BFGS: 193 17:04:26 -240.963136 0.000301 BFGS: 194 17:04:26 -240.963136 0.000310 BFGS: 195 17:04:26 -240.963136 0.000240 BFGS: 196 17:04:26 -240.963136 0.000184 BFGS: 197 17:04:27 -240.963136 0.000176 BFGS: 198 17:04:27 -240.963137 0.000171 BFGS: 199 17:04:27 -240.963137 0.000155 BFGS: 200 17:04:27 -240.963137 0.000144 BFGS: 201 17:04:27 -240.963137 0.000098 BFGS: 202 17:04:27 -240.963137 0.000074 BFGS: 203 17:04:27 -240.963137 0.000057 BFGS: 204 17:04:27 -240.963137 0.000054 BFGS: 205 17:04:27 -240.963137 0.000055 BFGS: 206 17:04:27 -240.963137 0.000057 BFGS: 207 17:04:27 -240.963137 0.000060 BFGS: 208 17:04:27 -240.963137 0.000061 BFGS: 209 17:04:28 -240.963137 0.000061 BFGS: 210 17:04:28 -240.963137 0.000076 BFGS: 211 17:04:28 -240.963137 0.000087 BFGS: 212 17:04:28 -240.963137 0.000070 BFGS: 213 17:04:28 -240.963137 0.000080 BFGS: 214 17:04:28 -240.963137 0.000091 BFGS: 215 17:04:28 -240.963137 0.000099 BFGS: 216 17:04:28 -240.963137 0.000123 BFGS: 217 17:04:28 -240.963137 0.000109 BFGS: 218 17:04:28 -240.963137 0.000089 BFGS: 219 17:04:28 -240.963137 0.000106 BFGS: 220 17:04:28 -240.963137 0.000102 BFGS: 221 17:04:29 -240.963137 0.000096 BFGS: 222 17:04:29 -240.963137 0.000083 BFGS: 223 17:04:29 -240.963137 0.000057 BFGS: 224 17:04:29 -240.963137 0.000058 BFGS: 225 17:04:29 -240.963137 0.000050 BFGS: 226 17:04:29 -240.963137 0.000042 BFGS: 227 17:04:29 -240.963137 0.000031 BFGS: 228 17:04:30 -240.963137 0.000022 BFGS: 229 17:04:30 -240.963137 0.000021 BFGS: 230 17:04:30 -240.963137 0.000015 BFGS: 231 17:04:30 -240.963137 0.000012 BFGS: 232 17:04:30 -240.963137 0.000012 BFGS: 233 17:04:30 -240.963137 0.000012 BFGS: 234 17:04:30 -240.963137 0.000010 BFGS: 235 17:04:30 -240.963137 0.000007 BFGS: 236 17:04:30 -240.963137 0.000006 BFGS: 237 17:04:30 -240.963137 0.000005 BFGS: 238 17:04:30 -240.963137 0.000004 BFGS: 239 17:04:30 -240.963137 0.000005 BFGS: 240 17:04:30 -240.963137 0.000003 BFGS: 241 17:04:31 -240.963137 0.000002 BFGS: 242 17:04:31 -240.963137 0.000002 BFGS: 243 17:04:31 -240.963137 0.000001 BFGS: 244 17:04:31 -240.963137 0.000001 BFGS: 245 17:04:31 -240.963137 0.000001 BFGS: 246 17:04:31 -240.963137 0.000001 BFGS: 247 17:04:31 -240.963137 0.000001 BFGS: 248 17:04:31 -240.963137 0.000001 BFGS: 249 17:04:31 -240.963137 0.000001 BFGS: 250 17:04:31 -240.963137 0.000001 BFGS: 251 17:04:32 -240.963137 0.000000 BFGS: 252 17:04:32 -240.963137 0.000000 BFGS: 253 17:04:32 -240.963137 0.000000 BFGS: 254 17:04:32 -240.963137 0.000000 BFGS: 255 17:04:32 -240.963137 0.000000 BFGS: 256 17:04:32 -240.963137 0.000000 BFGS: 257 17:04:32 -240.963137 0.000000 BFGS: 258 17:04:32 -240.963137 0.000000 BFGS: 259 17:04:32 -240.963137 0.000000 BFGS: 260 17:04:32 -240.963137 0.000000 BFGS: 261 17:04:32 -240.963137 0.000000 BFGS: 262 17:04:32 -240.963137 0.000000 BFGS: 263 17:04:32 -240.963137 0.000000 BFGS: 264 17:04:33 -240.963137 0.000000 BFGS: 265 17:04:33 -240.963137 0.000000 BFGS: 266 17:04:33 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1843 17:06:53 -240.963137 0.000000 BFGS: 1844 17:06:53 -240.963137 0.000000 BFGS: 1845 17:06:53 -240.963137 0.000000 BFGS: 1846 17:06:53 -240.963137 0.000000 BFGS: 1847 17:06:53 -240.963137 0.000000 BFGS: 1848 17:06:53 -240.963137 0.000000 BFGS: 1849 17:06:53 -240.963137 0.000000 BFGS: 1850 17:06:53 -240.963137 0.000000 BFGS: 1851 17:06:53 -240.963137 0.000000 BFGS: 1852 17:06:53 -240.963137 0.000000 BFGS: 1853 17:06:54 -240.963137 0.000000 BFGS: 1854 17:06:54 -240.963137 0.000000 BFGS: 1855 17:06:54 -240.963137 0.000000 BFGS: 1856 17:06:54 -240.963137 0.000000 BFGS: 1857 17:06:54 -240.963137 0.000000 BFGS: 1858 17:06:54 -240.963137 0.000000 BFGS: 1859 17:06:54 -240.963137 0.000000 BFGS: 1860 17:06:54 -240.963137 0.000000 BFGS: 1861 17:06:54 -240.963137 0.000000 BFGS: 1862 17:06:54 -240.963137 0.000000 BFGS: 1863 17:06:54 -240.963137 0.000000 BFGS: 1864 17:06:54 -240.963137 0.000000 BFGS: 1865 17:06:54 -240.963137 0.000000 BFGS: 1866 17:06:54 -240.963137 0.000000 BFGS: 1867 17:06:54 -240.963137 0.000000 BFGS: 1868 17:06:54 -240.963137 0.000000 BFGS: 1869 17:06:54 -240.963137 0.000000 BFGS: 1870 17:06:54 -240.963137 0.000000 BFGS: 1871 17:06:55 -240.963137 0.000000 BFGS: 1872 17:06:55 -240.963137 0.000000 BFGS: 1873 17:06:55 -240.963137 0.000000 BFGS: 1874 17:06:55 -240.963137 0.000000 Minimization converged after 1874 steps. Maximum force component: 6.573779576246607e-10 eV/Angstrom Maximum stress component: 4.91532923212466e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.33751948 0.99898233 0.78451646] [0.78035296 0.77563379 0.70040815] [0.9456972 0.70224164 0.47799672] [0.70696081 0.94097803 0.47799672] [0.19403389 0.93705562 0.27985255] [0.94177478 0.18931472 0.27985255] [0.01151565 0.68723707 0.1809675 ] [0.69195624 0.00679648 0.1809675 ] [0.89849397 0.8937748 0.25723296] [0.85411803 0.52845241 0.76710015] [0.53317158 0.84939887 0.76710015] [0.12742156 0.1227024 0.72033051] [0.15411662 0.48425368 0.20849821] [0.48897284 0.14939746 0.20849821] [0.0037015 0.33280032 0.78451646] [0.83150639 0.07899954 0.69410126] [0.08371871 0.82678723 0.69410126] [0.08402906 0.31223148 0.49524853] [0.31695065 0.07930989 0.49524853] [0.95510689 0.46267474 0.02451102] [0.4673939 0.95038772 0.02451102] [0.24765068 0.24293151 0.26901584] [0.71296892 0.24028961 0.949733 ] [0.24500878 0.70824975 0.949733 ] [0.01293342 0.80409555 0.29987532] [0.80881472 0.00821425 0.29987532] [0.91699549 0.70807597 0.65971856] [0.71279514 0.91227633 0.65971856] [0.09441178 0.58867666 0.08991126] [0.59339583 0.08969261 0.08991126] [0.21637881 0.00880683 0.67362446] [0.013526 0.21165965 0.67362446] [0.31230161 0.10463618 0.31340757] [0.10935535 0.30758244 0.31340757] [0.39897924 0.87977235 0.88207869] [0.88449151 0.39426007 0.88207869]] cellpar = Cell([[9.306492727335668, -0.06019352959551514, 0.045395325118709015], [-3.4585804734521997, 8.640256640783571, -0.026010906669759012], [1.3233119537439249, 2.013097435447028, 8.720249842582872]]) forces = [[ 2.92483621e-10 -1.45453455e-10 -2.43088022e-10] [ 8.82394158e-11 3.46196544e-10 -1.14570825e-10] [ 1.55730179e-10 -1.46328644e-10 -3.53102825e-11] [-1.01278819e-10 -1.78381754e-11 1.65217284e-10] [-4.13748480e-11 -1.04003750e-10 -9.47293077e-11] [-6.15711010e-10 -1.23057120e-12 5.29261690e-10] [-3.10648951e-10 -5.33810843e-10 4.39329628e-10] [ 2.60838767e-10 5.12600781e-10 -3.06479703e-10] [-1.44234680e-10 1.43839579e-10 -2.12636748e-10] [ 7.44800263e-11 -9.98987004e-12 -3.49065249e-10] [ 2.92986718e-10 4.29639657e-11 6.57377958e-10] [ 3.72409395e-10 -3.51662803e-10 -1.78669302e-11] [-2.78146561e-10 -1.57335256e-10 2.58336796e-10] [-1.47567208e-10 2.35801129e-10 -2.86278667e-10] [ 2.26115848e-10 -8.82185852e-11 -8.24110780e-11] [ 1.04234871e-10 -2.73137180e-10 4.98117547e-10] [ 4.42869408e-10 1.42004603e-10 -2.38992354e-10] [ 1.59401589e-10 -3.71414011e-12 3.47429585e-10] [ 1.01213926e-10 -5.37944689e-11 -4.41975040e-10] [-2.85490118e-10 9.61030144e-11 -3.01316055e-10] [ 1.57475977e-11 4.33361458e-10 7.58377250e-11] [-4.19133533e-10 -4.70212196e-10 5.43395329e-11] [-4.38573344e-11 8.18920348e-11 -5.98004035e-10] [ 7.89222784e-11 2.29175262e-10 4.32171549e-10] [-1.51753693e-10 -2.94652953e-10 -2.14222640e-10] [ 6.38067238e-11 -9.58352842e-12 2.90516194e-10] [ 1.57843932e-10 2.09058881e-11 3.70416892e-12] [ 2.75320322e-11 1.56881508e-10 4.51782362e-11] [-2.97715297e-10 -1.01758268e-10 1.03104469e-10] [ 1.17290344e-11 5.13820042e-10 -2.73771422e-10] [ 2.54720862e-10 -4.31474995e-11 -5.35570421e-10] [ 1.49598139e-10 -1.06413156e-10 3.97615291e-10] [-2.88769147e-10 -2.67297851e-10 -1.78966453e-10] [-3.55209223e-10 2.27500796e-11 3.00458373e-10] [ 5.55664681e-11 1.08919651e-10 3.31096636e-10] [ 9.44206935e-11 9.23753574e-11 -4.03846540e-10]] stress = [ 4.79533772e-10 -4.91532923e-10 -2.02621080e-11 -6.71534071e-11 4.58007383e-11 1.61086933e-10] energy per atom = -6.693420460447867 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP36_1_24a_12a, while relaxed is A2B_mC72_8_4a10b_6b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.