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: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 14:59:46 -273.155324 1.876757 BFGS: 1 14:59:46 -273.648622 0.836343 BFGS: 2 14:59:46 -273.810328 0.421855 BFGS: 3 14:59:46 -273.857477 0.368248 BFGS: 4 14:59:46 -273.884725 0.212061 BFGS: 5 14:59:46 -273.894712 0.152658 BFGS: 6 14:59:46 -273.902558 0.122460 BFGS: 7 14:59:46 -273.909626 0.129653 BFGS: 8 14:59:46 -273.920013 0.199866 BFGS: 9 14:59:46 -273.930974 0.176604 BFGS: 10 14:59:46 -273.940144 0.162607 BFGS: 11 14:59:46 -273.946249 0.131013 BFGS: 12 14:59:46 -273.951078 0.126588 BFGS: 13 14:59:46 -273.955618 0.115925 BFGS: 14 14:59:46 -273.960132 0.134910 BFGS: 15 14:59:46 -273.965408 0.133264 BFGS: 16 14:59:46 -273.971747 0.163637 BFGS: 17 14:59:46 -273.978388 0.166974 BFGS: 18 14:59:46 -273.984209 0.158795 BFGS: 19 14:59:46 -273.989063 0.138757 BFGS: 20 14:59:46 -273.993584 0.144552 BFGS: 21 14:59:46 -273.998133 0.136069 BFGS: 22 14:59:46 -274.001489 0.089455 BFGS: 23 14:59:46 -274.003582 0.079130 BFGS: 24 14:59:46 -274.005123 0.059577 BFGS: 25 14:59:46 -274.006439 0.072241 BFGS: 26 14:59:46 -274.007296 0.047926 BFGS: 27 14:59:46 -274.007743 0.046182 BFGS: 28 14:59:46 -274.008115 0.040625 BFGS: 29 14:59:46 -274.008632 0.043265 BFGS: 30 14:59:46 -274.009170 0.038609 BFGS: 31 14:59:46 -274.009742 0.041263 BFGS: 32 14:59:46 -274.010183 0.037449 BFGS: 33 14:59:46 -274.010565 0.033316 BFGS: 34 14:59:46 -274.010972 0.038714 BFGS: 35 14:59:46 -274.011422 0.039531 BFGS: 36 14:59:46 -274.011884 0.039404 BFGS: 37 14:59:47 -274.012346 0.038982 BFGS: 38 14:59:47 -274.012770 0.032438 BFGS: 39 14:59:47 -274.013093 0.033772 BFGS: 40 14:59:47 -274.013340 0.029675 BFGS: 41 14:59:47 -274.013573 0.035401 BFGS: 42 14:59:47 -274.013837 0.035603 BFGS: 43 14:59:47 -274.014106 0.029665 BFGS: 44 14:59:47 -274.014336 0.033632 BFGS: 45 14:59:47 -274.014520 0.029745 BFGS: 46 14:59:47 -274.014685 0.020457 BFGS: 47 14:59:47 -274.014845 0.022139 BFGS: 48 14:59:47 -274.015009 0.024623 BFGS: 49 14:59:47 -274.015195 0.025715 BFGS: 50 14:59:47 -274.015426 0.030986 BFGS: 51 14:59:47 -274.015702 0.033244 BFGS: 52 14:59:47 -274.016004 0.035775 BFGS: 53 14:59:47 -274.016301 0.032461 BFGS: 54 14:59:47 -274.016636 0.044246 BFGS: 55 14:59:47 -274.017032 0.048610 BFGS: 56 14:59:47 -274.017439 0.039223 BFGS: 57 14:59:47 -274.017790 0.030803 BFGS: 58 14:59:47 -274.018064 0.030416 BFGS: 59 14:59:47 -274.018321 0.028637 BFGS: 60 14:59:47 -274.018593 0.025990 BFGS: 61 14:59:47 -274.018930 0.032005 BFGS: 62 14:59:47 -274.019340 0.036283 BFGS: 63 14:59:47 -274.019842 0.046830 BFGS: 64 14:59:47 -274.020394 0.050060 BFGS: 65 14:59:47 -274.020961 0.046990 BFGS: 66 14:59:47 -274.021488 0.047179 BFGS: 67 14:59:48 -274.021972 0.044678 BFGS: 68 14:59:48 -274.022428 0.036019 BFGS: 69 14:59:48 -274.022740 0.031403 BFGS: 70 14:59:48 -274.022924 0.024505 BFGS: 71 14:59:48 -274.023075 0.022261 BFGS: 72 14:59:48 -274.023255 0.025399 BFGS: 73 14:59:48 -274.023457 0.025775 BFGS: 74 14:59:48 -274.023640 0.024039 BFGS: 75 14:59:48 -274.023783 0.026099 BFGS: 76 14:59:48 -274.023898 0.019202 BFGS: 77 14:59:48 -274.023993 0.016354 BFGS: 78 14:59:48 -274.024065 0.017485 BFGS: 79 14:59:48 -274.024118 0.016628 BFGS: 80 14:59:48 -274.024164 0.016291 BFGS: 81 14:59:48 -274.024211 0.012939 BFGS: 82 14:59:48 -274.024259 0.012223 BFGS: 83 14:59:48 -274.024302 0.012676 BFGS: 84 14:59:48 -274.024337 0.014723 BFGS: 85 14:59:48 -274.024369 0.013934 BFGS: 86 14:59:49 -274.024402 0.011178 BFGS: 87 14:59:49 -274.024439 0.011864 BFGS: 88 14:59:49 -274.024474 0.011185 BFGS: 89 14:59:49 -274.024504 0.011103 BFGS: 90 14:59:49 -274.024528 0.010745 BFGS: 91 14:59:50 -274.024553 0.012194 BFGS: 92 14:59:50 -274.024582 0.012802 BFGS: 93 14:59:50 -274.024614 0.009461 BFGS: 94 14:59:50 -274.024648 0.010183 BFGS: 95 14:59:51 -274.024683 0.011951 BFGS: 96 14:59:51 -274.024720 0.012183 BFGS: 97 14:59:51 -274.024757 0.011067 BFGS: 98 14:59:51 -274.024786 0.009692 BFGS: 99 14:59:51 -274.024808 0.009113 BFGS: 100 14:59:51 -274.024828 0.008136 BFGS: 101 14:59:52 -274.024847 0.008235 BFGS: 102 14:59:52 -274.024861 0.006924 BFGS: 103 14:59:52 -274.024871 0.005154 BFGS: 104 14:59:52 -274.024877 0.004052 BFGS: 105 14:59:52 -274.024882 0.004120 BFGS: 106 14:59:52 -274.024887 0.003951 BFGS: 107 14:59:52 -274.024890 0.003491 BFGS: 108 14:59:52 -274.024893 0.004084 BFGS: 109 14:59:52 -274.024896 0.003921 BFGS: 110 14:59:52 -274.024899 0.004383 BFGS: 111 14:59:52 -274.024901 0.003872 BFGS: 112 14:59:52 -274.024903 0.002405 BFGS: 113 14:59:52 -274.024904 0.002096 BFGS: 114 14:59:53 -274.024905 0.001681 BFGS: 115 14:59:53 -274.024906 0.001670 BFGS: 116 14:59:53 -274.024906 0.001664 BFGS: 117 14:59:53 -274.024907 0.001751 BFGS: 118 14:59:53 -274.024908 0.001542 BFGS: 119 14:59:53 -274.024909 0.001261 BFGS: 120 14:59:53 -274.024909 0.001176 BFGS: 121 14:59:53 -274.024910 0.001146 BFGS: 122 14:59:53 -274.024910 0.001178 BFGS: 123 14:59:53 -274.024911 0.001168 BFGS: 124 14:59:53 -274.024911 0.001248 BFGS: 125 14:59:54 -274.024912 0.001302 BFGS: 126 14:59:54 -274.024912 0.001649 BFGS: 127 14:59:54 -274.024913 0.001807 BFGS: 128 14:59:54 -274.024914 0.001570 BFGS: 129 14:59:54 -274.024914 0.001483 BFGS: 130 14:59:54 -274.024915 0.001236 BFGS: 131 14:59:54 -274.024915 0.001247 BFGS: 132 14:59:54 -274.024916 0.001228 BFGS: 133 14:59:54 -274.024916 0.001024 BFGS: 134 14:59:54 -274.024917 0.000889 BFGS: 135 14:59:55 -274.024917 0.001051 BFGS: 136 14:59:55 -274.024917 0.001280 BFGS: 137 14:59:55 -274.024918 0.001313 BFGS: 138 14:59:55 -274.024918 0.001122 BFGS: 139 14:59:55 -274.024918 0.001050 BFGS: 140 14:59:55 -274.024919 0.000888 BFGS: 141 14:59:55 -274.024919 0.000734 BFGS: 142 14:59:56 -274.024919 0.000570 BFGS: 143 14:59:56 -274.024919 0.000541 BFGS: 144 14:59:56 -274.024919 0.000510 BFGS: 145 14:59:56 -274.024919 0.000478 BFGS: 146 14:59:56 -274.024919 0.000455 BFGS: 147 14:59:56 -274.024919 0.000440 BFGS: 148 14:59:56 -274.024919 0.000426 BFGS: 149 14:59:56 -274.024920 0.000479 BFGS: 150 14:59:56 -274.024920 0.000449 BFGS: 151 14:59:57 -274.024920 0.000490 BFGS: 152 14:59:57 -274.024920 0.000553 BFGS: 153 14:59:57 -274.024920 0.000501 BFGS: 154 14:59:57 -274.024920 0.000520 BFGS: 155 14:59:57 -274.024920 0.000529 BFGS: 156 14:59:57 -274.024920 0.000504 BFGS: 157 14:59:57 -274.024920 0.000541 BFGS: 158 14:59:57 -274.024920 0.000479 BFGS: 159 14:59:57 -274.024920 0.000336 BFGS: 160 14:59:57 -274.024920 0.000292 BFGS: 161 14:59:57 -274.024920 0.000252 BFGS: 162 14:59:58 -274.024920 0.000301 BFGS: 163 14:59:58 -274.024920 0.000283 BFGS: 164 14:59:58 -274.024920 0.000268 BFGS: 165 14:59:58 -274.024920 0.000236 BFGS: 166 14:59:58 -274.024920 0.000306 BFGS: 167 14:59:58 -274.024920 0.000291 BFGS: 168 14:59:58 -274.024920 0.000176 BFGS: 169 14:59:58 -274.024920 0.000149 BFGS: 170 14:59:59 -274.024920 0.000107 BFGS: 171 14:59:59 -274.024921 0.000112 BFGS: 172 14:59:59 -274.024921 0.000105 BFGS: 173 14:59:59 -274.024921 0.000086 BFGS: 174 14:59:59 -274.024921 0.000100 BFGS: 175 14:59:59 -274.024921 0.000107 BFGS: 176 14:59:59 -274.024921 0.000106 BFGS: 177 14:59:59 -274.024921 0.000070 BFGS: 178 14:59:59 -274.024921 0.000086 BFGS: 179 15:00:00 -274.024921 0.000101 BFGS: 180 15:00:00 -274.024921 0.000111 BFGS: 181 15:00:00 -274.024921 0.000093 BFGS: 182 15:00:00 -274.024921 0.000060 BFGS: 183 15:00:00 -274.024921 0.000061 BFGS: 184 15:00:00 -274.024921 0.000058 BFGS: 185 15:00:00 -274.024921 0.000048 BFGS: 186 15:00:00 -274.024921 0.000047 BFGS: 187 15:00:01 -274.024921 0.000039 BFGS: 188 15:00:01 -274.024921 0.000036 BFGS: 189 15:00:01 -274.024921 0.000038 BFGS: 190 15:00:01 -274.024921 0.000023 BFGS: 191 15:00:01 -274.024921 0.000018 BFGS: 192 15:00:01 -274.024921 0.000014 BFGS: 193 15:00:02 -274.024921 0.000016 BFGS: 194 15:00:02 -274.024921 0.000018 BFGS: 195 15:00:02 -274.024921 0.000021 BFGS: 196 15:00:02 -274.024921 0.000018 BFGS: 197 15:00:02 -274.024921 0.000013 BFGS: 198 15:00:02 -274.024921 0.000013 BFGS: 199 15:00:02 -274.024921 0.000010 BFGS: 200 15:00:03 -274.024921 0.000010 BFGS: 201 15:00:03 -274.024921 0.000008 BFGS: 202 15:00:03 -274.024921 0.000009 BFGS: 203 15:00:03 -274.024921 0.000013 BFGS: 204 15:00:03 -274.024921 0.000014 BFGS: 205 15:00:03 -274.024921 0.000011 BFGS: 206 15:00:04 -274.024921 0.000008 BFGS: 207 15:00:04 -274.024921 0.000005 BFGS: 208 15:00:04 -274.024921 0.000003 BFGS: 209 15:00:04 -274.024921 0.000003 BFGS: 210 15:00:04 -274.024921 0.000002 BFGS: 211 15:00:05 -274.024921 0.000003 BFGS: 212 15:00:05 -274.024921 0.000003 BFGS: 213 15:00:05 -274.024921 0.000003 BFGS: 214 15:00:05 -274.024921 0.000003 BFGS: 215 15:00:05 -274.024921 0.000004 BFGS: 216 15:00:05 -274.024921 0.000003 BFGS: 217 15:00:05 -274.024921 0.000003 BFGS: 218 15:00:06 -274.024921 0.000003 BFGS: 219 15:00:06 -274.024921 0.000003 BFGS: 220 15:00:06 -274.024921 0.000003 BFGS: 221 15:00:06 -274.024921 0.000003 BFGS: 222 15:00:06 -274.024921 0.000002 BFGS: 223 15:00:06 -274.024921 0.000001 BFGS: 224 15:00:07 -274.024921 0.000001 BFGS: 225 15:00:07 -274.024921 0.000001 BFGS: 226 15:00:07 -274.024921 0.000001 BFGS: 227 15:00:07 -274.024921 0.000001 BFGS: 228 15:00:07 -274.024921 0.000001 BFGS: 229 15:00:07 -274.024921 0.000001 BFGS: 230 15:00:07 -274.024921 0.000001 BFGS: 231 15:00:08 -274.024921 0.000000 BFGS: 232 15:00:08 -274.024921 0.000000 BFGS: 233 15:00:08 -274.024921 0.000000 BFGS: 234 15:00:08 -274.024921 0.000000 BFGS: 235 15:00:08 -274.024921 0.000000 BFGS: 236 15:00:08 -274.024921 0.000000 BFGS: 237 15:00:08 -274.024921 0.000000 BFGS: 238 15:00:08 -274.024921 0.000000 BFGS: 239 15:00:08 -274.024921 0.000000 BFGS: 240 15:00:08 -274.024921 0.000000 BFGS: 241 15:00:08 -274.024921 0.000000 BFGS: 242 15:00:09 -274.024921 0.000000 BFGS: 243 15:00:09 -274.024921 0.000000 BFGS: 244 15:00:09 -274.024921 0.000000 BFGS: 245 15:00:09 -274.024921 0.000000 BFGS: 246 15:00:10 -274.024921 0.000000 BFGS: 247 15:00:10 -274.024921 0.000000 BFGS: 248 15:00:10 -274.024921 0.000000 BFGS: 249 15:00:10 -274.024921 0.000000 BFGS: 250 15:00:10 -274.024921 0.000000 BFGS: 251 15:00:10 -274.024921 0.000000 BFGS: 252 15:00:10 -274.024921 0.000000 BFGS: 253 15:00:11 -274.024921 0.000000 BFGS: 254 15:00:11 -274.024921 0.000000 BFGS: 255 15:00:11 -274.024921 0.000000 BFGS: 256 15:00:11 -274.024921 0.000000 BFGS: 257 15:00:11 -274.024921 0.000000 BFGS: 258 15:00:12 -274.024921 0.000000 BFGS: 259 15:00:12 -274.024921 0.000000 BFGS: 260 15:00:12 -274.024921 0.000000 BFGS: 261 15:00:12 -274.024921 0.000000 BFGS: 262 15:00:12 -274.024921 0.000000 BFGS: 263 15:00:13 -274.024921 0.000000 BFGS: 264 15:00:13 -274.024921 0.000000 BFGS: 265 15:00:13 -274.024921 0.000000 BFGS: 266 15:00:13 -274.024921 0.000000 BFGS: 267 15:00:13 -274.024921 0.000000 BFGS: 268 15:00:13 -274.024921 0.000000 BFGS: 269 15:00:13 -274.024921 0.000000 BFGS: 270 15:00:13 -274.024921 0.000000 BFGS: 271 15:00:14 -274.024921 0.000000 BFGS: 272 15:00:14 -274.024921 0.000000 BFGS: 273 15:00:14 -274.024921 0.000000 BFGS: 274 15:00:14 -274.024921 0.000000 BFGS: 275 15:00:15 -274.024921 0.000000 BFGS: 276 15:00:15 -274.024921 0.000000 Minimization converged after 276 steps. Maximum force component: 8.581070908014927e-09 eV/Angstrom Maximum stress component: 9.035690951520878e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.32697612 0.99212141 0.79115229] [0.77141531 0.76669614 0.67327023] [0.96246486 0.69915499 0.47434139] [0.70387416 0.95774569 0.47434139] [0.1807909 0.94914385 0.27700228] [0.95386302 0.17607174 0.27700228] [0.02381761 0.69283921 0.1779634 ] [0.69755838 0.01909844 0.1779634 ] [0.87662315 0.87190399 0.27646617] [0.86059661 0.52971932 0.76150356] [0.53443849 0.85587744 0.76150356] [0.13831246 0.13359329 0.70248527] [0.15294188 0.47958369 0.21250229] [0.48430286 0.14822271 0.21250229] [0.99684057 0.32225696 0.79115229] [0.83566611 0.06339336 0.69726902] [0.06811253 0.83094694 0.69726902] [0.06038981 0.30845967 0.49865326] [0.31317884 0.05567064 0.49865326] [0.97184145 0.47762573 0.0100111 ] [0.48234489 0.96712228 0.0100111 ] [0.25321927 0.2485001 0.29472147] [0.71387662 0.25554585 0.96253998] [0.26026501 0.70915745 0.96253998] [0.01065093 0.80084154 0.29971812] [0.80556071 0.00593176 0.29971812] [0.9145889 0.70345538 0.65281619] [0.70817455 0.90986973 0.65281619] [0.10320088 0.58979584 0.09072177] [0.59451501 0.09848171 0.09072177] [0.21350123 0.00357183 0.67434674] [0.008291 0.20878206 0.67434674] [0.31125648 0.10198633 0.3193852 ] [0.1067055 0.30653731 0.3193852 ] [0.40209473 0.88155003 0.88123682] [0.88626919 0.39737557 0.88123682]] cellpar = Cell([[9.167655593442548, 0.008912841521719585, 0.021839604429276255], [-3.3433207905282343, 8.53617878138663, -0.04820147807204643], [1.2963892837481963, 1.9732454690842305, 8.670528149122037]]) forces = [[ 1.31601056e-09 -5.61676143e-09 3.01103239e-09] [ 2.31990123e-09 1.80470807e-09 3.30932119e-09] [-3.88449196e-09 3.21466013e-09 3.40010679e-09] [-2.33993142e-09 2.92344528e-09 -7.77490443e-10] [ 1.56920158e-09 -1.74250382e-09 5.55788970e-09] [ 1.62281139e-11 1.25132583e-09 -8.58107091e-09] [-8.43532361e-10 3.41529919e-11 3.30383466e-09] [-9.66862426e-10 3.80280642e-09 -2.22084349e-09] [-2.13355459e-09 2.78444119e-09 4.86962063e-09] [ 6.84780105e-09 -7.49724195e-10 -4.89470911e-09] [ 4.32335290e-09 -5.47029499e-09 5.98240584e-09] [-5.48329222e-10 -1.02837327e-10 -4.98186277e-09] [-9.86994354e-10 -5.81842472e-10 1.23354236e-09] [ 7.21727876e-10 2.23076847e-09 1.38853906e-10] [-1.49995506e-09 -1.81461320e-09 -2.02506502e-09] [-1.93064378e-09 -2.13939960e-10 -5.56654407e-09] [-1.13935542e-10 2.33250344e-09 4.24873960e-09] [-3.34158890e-10 -3.24326283e-09 -4.70840528e-09] [ 1.17746634e-09 -1.34695390e-09 9.42463043e-10] [-1.49959428e-09 2.34172783e-09 -2.60565546e-09] [-8.91770744e-10 9.96513043e-10 2.41113195e-09] [ 1.78602798e-09 -1.22011836e-09 -3.56896248e-09] [-6.06650137e-09 8.21452610e-10 -5.96732142e-09] [ 3.91534367e-09 -2.22143033e-09 5.48088155e-09] [-2.06626680e-09 8.01197251e-10 3.63844696e-09] [-1.94957667e-09 4.09499068e-09 -1.16481090e-09] [ 2.01766822e-09 3.05054826e-09 2.97443757e-09] [-5.27783458e-10 -1.78794329e-09 -8.17590632e-10] [-7.83346284e-10 -6.61068220e-10 1.36520338e-09] [-1.63903955e-09 2.80387367e-09 -2.78628055e-09] [ 1.34026581e-09 -3.75534762e-10 1.05541083e-09] [-2.13463559e-09 -5.17755031e-10 -4.47035387e-09] [ 1.44602224e-09 -6.33313794e-10 8.17366820e-10] [ 1.85438419e-09 -2.66790533e-09 -3.64511410e-09] [ 3.06139360e-09 -3.47892642e-09 5.48258617e-09] [-5.71883497e-10 -8.42389194e-10 -4.41192379e-10]] stress = [-3.00864413e-11 9.03569095e-11 -5.07253371e-12 -2.87933092e-11 2.92364812e-11 3.74550516e-11] energy per atom = -7.611803348168195 =============================================== 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.