element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_125_efk_m Parameter names: ['a', 'c/a', 'x3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7144', '0.4394713', '0.93832935', '0.39915787', '0.83208153'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.25 0.25 0.5 ] [0.68832935 0. 0. ] [0.64915787 0.14915787 0.83208153]] spacegroup = 125 cell = [[9.7144, 0, 0], [0, 9.7144, 0], [0, 0, 4.2692]] ========================================= Step Time Energy fmax BFGS: 0 18:18:56 -97.940866 70.8092 BFGS: 1 18:18:56 -120.998642 43.5399 BFGS: 2 18:18:56 -132.421326 38.2508 BFGS: 3 18:18:56 -142.793258 28.4798 BFGS: 4 18:18:56 -150.053625 21.0131 BFGS: 5 18:18:56 -154.554624 15.7508 BFGS: 6 18:18:56 -157.380648 12.0293 BFGS: 7 18:18:56 -159.329043 9.2935 BFGS: 8 18:18:56 -160.796827 7.2584 BFGS: 9 18:18:56 -161.911245 5.8046 BFGS: 10 18:18:56 -162.788884 4.7555 BFGS: 11 18:18:56 -163.516851 3.9774 BFGS: 12 18:18:56 -164.144407 3.3939 BFGS: 13 18:18:56 -164.702251 3.2100 BFGS: 14 18:18:56 -165.211688 3.2334 BFGS: 15 18:18:56 -165.683454 3.2387 BFGS: 16 18:18:56 -166.126173 3.2298 BFGS: 17 18:18:56 -166.546212 3.2092 BFGS: 18 18:18:56 -166.948493 3.1793 BFGS: 19 18:18:56 -167.337074 3.1416 BFGS: 20 18:18:57 -167.715664 3.1135 BFGS: 21 18:18:57 -168.088857 3.0649 BFGS: 22 18:18:57 -168.459723 3.0125 BFGS: 23 18:18:57 -168.831972 2.9567 BFGS: 24 18:18:57 -169.206454 2.8986 BFGS: 25 18:18:57 -169.586607 2.8489 BFGS: 26 18:18:57 -169.976884 2.7873 BFGS: 27 18:18:57 -170.381729 2.7252 BFGS: 28 18:18:57 -170.807882 2.6639 BFGS: 29 18:18:57 -171.264125 2.6031 BFGS: 30 18:18:57 -171.761627 2.5457 BFGS: 31 18:18:57 -172.316628 2.4934 BFGS: 32 18:18:57 -172.952414 2.6011 BFGS: 33 18:18:57 -173.703470 2.9736 BFGS: 34 18:18:57 -174.622312 3.4507 BFGS: 35 18:18:57 -175.791288 4.0755 BFGS: 36 18:18:57 -177.343813 4.9153 BFGS: 37 18:18:57 -179.504505 6.0779 BFGS: 38 18:18:57 -182.678698 7.7767 BFGS: 39 18:18:57 -186.976034 9.9453 BFGS: 40 18:18:57 -192.183373 12.3965 BFGS: 41 18:18:57 -198.374383 14.9577 BFGS: 42 18:18:57 -205.499782 17.0935 BFGS: 43 18:18:57 -213.169829 17.4106 BFGS: 44 18:18:57 -220.144401 12.4795 BFGS: 45 18:18:57 -223.277978 5.8361 BFGS: 46 18:18:57 -223.718201 5.2373 BFGS: 47 18:18:57 -224.127961 5.0097 BFGS: 48 18:18:57 -224.564848 5.6640 BFGS: 49 18:18:57 -225.016578 6.4097 BFGS: 50 18:18:57 -225.471053 7.1664 BFGS: 51 18:18:57 -225.925568 7.9454 BFGS: 52 18:18:57 -226.380801 8.7449 BFGS: 53 18:18:57 -226.834573 9.5662 BFGS: 54 18:18:57 -227.287263 10.4072 BFGS: 55 18:18:57 -227.738362 11.2694 BFGS: 56 18:18:57 -228.187726 12.1531 BFGS: 57 18:18:57 -228.635044 13.0595 BFGS: 58 18:18:57 -229.080070 13.9898 BFGS: 59 18:18:57 -229.522537 14.9454 BFGS: 60 18:18:57 -229.962201 15.9279 BFGS: 61 18:18:57 -230.398835 16.9390 BFGS: 62 18:18:57 -230.832254 17.9807 BFGS: 63 18:18:57 -231.262323 19.0551 BFGS: 64 18:18:57 -231.689065 20.1625 BFGS: 65 18:18:57 -232.113245 21.3112 BFGS: 66 18:18:57 -232.534286 22.5007 BFGS: 67 18:18:57 -232.953418 23.7393 BFGS: 68 18:18:58 -233.369569 25.0178 BFGS: 69 18:18:58 -233.784564 26.3457 BFGS: 70 18:18:58 -234.200184 27.7284 BFGS: 71 18:18:58 -234.617950 29.1656 BFGS: 72 18:18:58 -235.040060 30.6614 BFGS: 73 18:18:58 -235.470120 32.2167 BFGS: 74 18:18:58 -235.912997 33.8317 BFGS: 75 18:18:58 -236.373270 35.4954 BFGS: 76 18:18:58 -236.862468 37.2095 BFGS: 77 18:18:58 -237.379396 38.8681 BFGS: 78 18:18:58 -237.824073 40.0137 BFGS: 79 18:18:58 -238.230614 40.5782 BFGS: 80 18:18:58 -238.636195 40.5664 BFGS: 81 18:18:58 -239.070398 40.0531 BFGS: 82 18:18:58 -239.547943 39.1498 BFGS: 83 18:18:58 -240.070954 37.9649 BFGS: 84 18:18:58 -240.593511 36.6912 BFGS: 85 18:18:58 -241.089829 35.4525 BFGS: 86 18:18:58 -241.572342 34.2461 BFGS: 87 18:18:58 -242.046306 33.0680 BFGS: 88 18:18:58 -242.513896 31.9138 BFGS: 89 18:18:58 -242.975861 30.7797 BFGS: 90 18:18:58 -243.432379 29.6588 BFGS: 91 18:18:58 -243.883105 28.5549 BFGS: 92 18:18:58 -244.327899 27.4609 BFGS: 93 18:18:58 -244.765929 26.3750 BFGS: 94 18:18:58 -245.196300 25.2944 BFGS: 95 18:18:58 -245.618502 24.2181 BFGS: 96 18:18:58 -246.031848 23.1443 BFGS: 97 18:18:58 -246.435616 22.0710 BFGS: 98 18:18:58 -246.829333 20.9967 BFGS: 99 18:18:58 -247.213042 19.9204 BFGS: 100 18:18:58 -247.584441 18.8374 BFGS: 101 18:18:58 -247.942852 17.7494 BFGS: 102 18:18:58 -248.288011 16.6491 BFGS: 103 18:18:58 -248.618068 15.5375 BFGS: 104 18:18:58 -248.931459 14.4116 BFGS: 105 18:18:58 -249.226530 13.2656 BFGS: 106 18:18:58 -249.501240 12.0970 BFGS: 107 18:18:58 -249.753322 10.8993 BFGS: 108 18:18:58 -249.976995 9.6847 BFGS: 109 18:18:58 -250.166834 8.4736 BFGS: 110 18:18:58 -250.322362 7.2668 BFGS: 111 18:18:58 -250.443664 6.0676 BFGS: 112 18:18:59 -250.531648 4.8872 BFGS: 113 18:18:59 -250.589465 3.7480 BFGS: 114 18:18:59 -250.626382 2.9377 BFGS: 115 18:18:59 -250.669486 2.6595 BFGS: 116 18:18:59 -250.762054 2.9866 BFGS: 117 18:18:59 -250.824105 3.6993 BFGS: 118 18:18:59 -250.872576 4.5671 BFGS: 119 18:18:59 -250.907045 5.5259 BFGS: 120 18:18:59 -250.925964 6.5476 BFGS: 121 18:18:59 -250.931222 6.9771 BFGS: 122 18:18:59 -250.933966 7.3410 BFGS: 123 18:18:59 -250.935016 7.4502 BFGS: 124 18:18:59 -250.936333 7.6223 BFGS: 125 18:18:59 -250.937074 7.6586 BFGS: 126 18:18:59 -250.940983 7.7457 BFGS: 127 18:18:59 -250.948420 7.8191 BFGS: 128 18:18:59 -250.969283 7.9455 BFGS: 129 18:18:59 -251.021843 8.2305 BFGS: 130 18:18:59 -251.099081 8.6127 BFGS: 131 18:18:59 -251.185902 9.0070 BFGS: 132 18:18:59 -251.280168 9.4140 BFGS: 133 18:18:59 -251.374384 9.8325 BFGS: 134 18:18:59 -251.472096 10.2455 BFGS: 135 18:18:59 -251.571112 10.6651 BFGS: 136 18:18:59 -251.675258 11.0765 BFGS: 137 18:18:59 -251.782187 11.4871 BFGS: 138 18:18:59 -251.894376 11.8864 BFGS: 139 18:18:59 -252.012959 12.2732 BFGS: 140 18:18:59 -252.138676 12.6473 BFGS: 141 18:18:59 -252.272415 13.0115 BFGS: 142 18:18:59 -252.415443 13.3578 BFGS: 143 18:18:59 -252.566959 13.6931 BFGS: 144 18:18:59 -252.728023 14.0203 BFGS: 145 18:18:59 -252.898865 14.3375 BFGS: 146 18:18:59 -253.080029 14.6464 BFGS: 147 18:18:59 -253.272126 14.9468 BFGS: 148 18:18:59 -253.475725 15.2385 BFGS: 149 18:18:59 -253.691557 15.5220 BFGS: 150 18:18:59 -253.920866 15.7984 BFGS: 151 18:18:59 -254.163536 16.0615 BFGS: 152 18:18:59 -254.419648 16.3181 BFGS: 153 18:19:00 -254.689718 16.5669 BFGS: 154 18:19:00 -254.974166 16.8081 BFGS: 155 18:19:00 -255.273394 17.0415 BFGS: 156 18:19:00 -255.587776 17.2674 BFGS: 157 18:19:00 -255.917660 17.4857 BFGS: 158 18:19:00 -256.263374 17.6966 BFGS: 159 18:19:00 -256.625265 17.9003 BFGS: 160 18:19:00 -257.005049 18.0972 BFGS: 161 18:19:00 -257.402772 18.2851 BFGS: 162 18:19:00 -257.815901 18.4702 BFGS: 163 18:19:00 -258.245976 18.6475 BFGS: 164 18:19:00 -258.693419 18.8182 BFGS: 165 18:19:00 -259.158539 18.9825 BFGS: 166 18:19:00 -259.641585 19.1407 BFGS: 167 18:19:00 -260.142809 19.2923 BFGS: 168 18:19:00 -260.661949 19.4413 BFGS: 169 18:19:00 -261.200171 19.5848 BFGS: 170 18:19:00 -261.756826 19.7211 BFGS: 171 18:19:00 -262.333298 19.8524 BFGS: 172 18:19:00 -262.929266 19.9773 BFGS: 173 18:19:00 -263.544672 20.0980 BFGS: 174 18:19:00 -264.179728 20.2143 BFGS: 175 18:19:00 -264.834633 20.3263 BFGS: 176 18:19:00 -265.509592 20.4342 BFGS: 177 18:19:00 -266.204806 20.5381 BFGS: 178 18:19:00 -266.920480 20.6382 BFGS: 179 18:19:00 -267.656812 20.7345 BFGS: 180 18:19:00 -268.414004 20.8271 BFGS: 181 18:19:00 -269.192251 20.9163 BFGS: 182 18:19:00 -269.991750 21.0021 BFGS: 183 18:19:00 -270.812806 21.0873 BFGS: 184 18:19:00 -271.654231 21.1633 BFGS: 185 18:19:00 -272.519126 21.2389 BFGS: 186 18:19:00 -273.406051 21.3149 BFGS: 187 18:19:00 -274.315853 21.3841 BFGS: 188 18:19:00 -275.248003 21.4513 BFGS: 189 18:19:00 -276.202697 21.5158 BFGS: 190 18:19:00 -277.180112 21.5791 BFGS: 191 18:19:00 -278.180545 21.6383 BFGS: 192 18:19:00 -279.203984 21.6951 BFGS: 193 18:19:00 -280.250520 21.7494 BFGS: 194 18:19:01 -281.320258 21.8014 BFGS: 195 18:19:01 -282.413288 21.8511 BFGS: 196 18:19:01 -283.529683 21.8985 BFGS: 197 18:19:01 -284.669495 21.9435 BFGS: 198 18:19:01 -285.832752 21.9864 BFGS: 199 18:19:01 -287.019452 22.0270 BFGS: 200 18:19:01 -288.229567 22.0654 BFGS: 201 18:19:01 -289.463032 22.1016 BFGS: 202 18:19:01 -290.719746 22.1356 BFGS: 203 18:19:01 -291.999565 22.1674 BFGS: 204 18:19:01 -293.302300 22.1969 BFGS: 205 18:19:01 -294.627711 22.2243 BFGS: 206 18:19:01 -295.975503 22.2494 BFGS: 207 18:19:01 -297.345316 22.2722 BFGS: 208 18:19:01 -298.736729 22.2926 BFGS: 209 18:19:01 -300.149243 22.3108 BFGS: 210 18:19:01 -301.582903 22.3265 BFGS: 211 18:19:01 -303.036729 22.3389 BFGS: 212 18:19:01 -304.509483 22.3485 BFGS: 213 18:19:01 -306.000728 22.3567 BFGS: 214 18:19:01 -307.509393 22.3622 BFGS: 215 18:19:01 -309.034341 22.3650 BFGS: 216 18:19:01 -310.574386 22.3650 BFGS: 217 18:19:01 -312.128223 22.3620 BFGS: 218 18:19:01 -313.694422 22.3561 BFGS: 219 18:19:01 -315.272290 22.3563 BFGS: 220 18:19:01 -316.856880 22.3406 BFGS: 221 18:19:01 -318.451378 22.3234 BFGS: 222 18:19:01 -320.051818 22.3045 BFGS: 223 18:19:01 -321.655754 22.2824 BFGS: 224 18:19:01 -323.260831 22.2572 BFGS: 225 18:19:01 -324.864723 22.2288 BFGS: 226 18:19:01 -326.465136 22.1990 BFGS: 227 18:19:01 -328.059579 22.1636 BFGS: 228 18:19:01 -329.651431 22.1151 BFGS: 229 18:19:01 -331.238344 22.0580 BFGS: 230 18:19:01 -332.816623 22.0004 BFGS: 231 18:19:01 -334.388865 21.9264 BFGS: 232 18:19:02 -335.950550 21.8483 BFGS: 233 18:19:02 -337.500211 21.7604 BFGS: 234 18:19:02 -339.035427 21.6650 BFGS: 235 18:19:02 -340.554330 21.5613 BFGS: 236 18:19:02 -342.054911 21.4501 BFGS: 237 18:19:02 -343.535324 21.3315 BFGS: 238 18:19:02 -344.993773 21.2064 BFGS: 239 18:19:02 -346.428588 21.0752 BFGS: 240 18:19:02 -347.838212 20.9390 BFGS: 241 18:19:02 -349.221370 20.7966 BFGS: 242 18:19:02 -350.574795 20.6591 BFGS: 243 18:19:02 -351.901264 20.5092 BFGS: 244 18:19:02 -353.197302 20.3630 BFGS: 245 18:19:02 -354.462773 20.2145 BFGS: 246 18:19:02 -355.696519 20.0674 BFGS: 247 18:19:02 -356.898072 19.9213 BFGS: 248 18:19:02 -358.067057 19.7823 BFGS: 249 18:19:02 -359.206452 19.6290 BFGS: 250 18:19:02 -360.308348 19.4979 BFGS: 251 18:19:02 -361.376907 19.3602 BFGS: 252 18:19:02 -362.410568 19.2293 BFGS: 253 18:19:02 -363.409694 19.0993 BFGS: 254 18:19:02 -364.374118 18.9723 BFGS: 255 18:19:02 -365.313122 18.8220 BFGS: 256 18:19:02 -366.206417 18.7138 BFGS: 257 18:19:02 -367.064081 18.5827 BFGS: 258 18:19:02 -367.883626 18.4574 BFGS: 259 18:19:02 -368.665965 18.3244 BFGS: 260 18:19:02 -369.410100 18.1870 BFGS: 261 18:19:02 -370.115689 18.0432 BFGS: 262 18:19:02 -370.785960 17.8800 BFGS: 263 18:19:02 -371.416182 17.7074 BFGS: 264 18:19:02 -372.003198 17.5255 BFGS: 265 18:19:02 -372.548956 17.3192 BFGS: 266 18:19:02 -373.053372 17.0904 BFGS: 267 18:19:02 -373.515381 16.8350 BFGS: 268 18:19:03 -373.935764 16.5413 BFGS: 269 18:19:03 -374.306271 16.2149 BFGS: 270 18:19:03 -374.631933 15.8454 BFGS: 271 18:19:03 -374.918364 15.4233 BFGS: 272 18:19:03 -375.171760 14.9298 BFGS: 273 18:19:03 -375.401975 14.3492 BFGS: 274 18:19:03 -375.616425 13.6214 BFGS: 275 18:19:03 -375.839625 12.6727 BFGS: 276 18:19:03 -376.114059 11.2887 BFGS: 277 18:19:03 -376.516168 9.0501 BFGS: 278 18:19:03 -377.125314 6.2681 BFGS: 279 18:19:03 -377.581590 4.8920 BFGS: 280 18:19:03 -377.892081 3.8645 BFGS: 281 18:19:03 -378.146790 2.9692 BFGS: 282 18:19:03 -378.357299 2.3689 BFGS: 283 18:19:03 -378.526386 1.9673 BFGS: 284 18:19:03 -378.653975 1.4974 BFGS: 285 18:19:03 -378.728029 0.9425 BFGS: 286 18:19:03 -378.747224 0.4781 BFGS: 287 18:19:03 -378.751475 0.3585 BFGS: 288 18:19:03 -378.758379 0.1473 BFGS: 289 18:19:03 -378.758857 0.0677 BFGS: 290 18:19:03 -378.758924 0.0242 BFGS: 291 18:19:03 -378.758932 0.0006 BFGS: 292 18:19:03 -378.758932 0.0000 BFGS: 293 18:19:03 -378.758932 0.0000 BFGS: 294 18:19:03 -378.758932 0.0000 BFGS: 295 18:19:03 -378.758932 0.0000 BFGS: 296 18:19:03 -378.758932 0.0000 BFGS: 297 18:19:03 -378.758932 0.0000 BFGS: 298 18:19:03 -378.758932 0.0000 BFGS: 299 18:19:03 -378.758932 0.0000 Minimization converged after 299 steps. Maximum force component: 5.504327614633698e-09 eV/Angstrom Maximum stress component: 2.0394279362739088e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 1.60903253e-33] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 2.26387135e-33] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [5.98482855e-01 0.00000000e+00 0.00000000e+00] [4.01517145e-01 0.00000000e+00 3.90807810e-34] [9.23758117e-33 5.98482855e-01 0.00000000e+00] [9.24671648e-33 4.01517145e-01 0.00000000e+00] [9.01517145e-01 5.00000000e-01 7.48387223e-35] [9.84828545e-02 5.00000000e-01 0.00000000e+00] [5.00000000e-01 9.01517145e-01 5.98709779e-34] [5.00000000e-01 9.84828545e-02 0.00000000e+00] [6.21356824e-01 1.21356824e-01 5.00000000e-01] [3.78643176e-01 8.78643176e-01 5.00000000e-01] [8.78643176e-01 6.21356824e-01 5.00000000e-01] [1.21356824e-01 3.78643176e-01 5.00000000e-01] [3.78643176e-01 1.21356824e-01 5.00000000e-01] [6.21356824e-01 8.78643176e-01 5.00000000e-01] [1.21356824e-01 6.21356824e-01 5.00000000e-01] [8.78643176e-01 3.78643176e-01 5.00000000e-01]] cellpar = Cell([[9.26463929842265, -1.7549635285067867e-34, -2.0341103072122248e-36], [-1.4419201187960558e-34, 9.264639298422649, 1.5496656972134941e-18], [5.024549963889391e-35, 8.438429047918899e-19, 2.5734404382652785]]) forces = [[-5.70977480e-31 -4.56781984e-31 2.03008655e-30] [-9.13563968e-31 6.65674678e-49 2.03008655e-30] [ 1.82712794e-30 -2.74069190e-30 -6.09025966e-30] [ 9.13563968e-31 4.56781984e-31 -2.03008655e-30] [ 3.65425587e-30 7.30851174e-30 -4.06017311e-30] [ 9.90917758e-65 1.66418669e-48 5.07521638e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.98183552e-65 3.32837339e-49 1.01504328e-30] [ 5.50432761e-09 -7.30851174e-30 1.21805193e-29] [-5.50432761e-09 1.04267606e-43 4.06017311e-30] [ 1.46170235e-29 5.50432761e-09 9.20690749e-28] [-1.46170235e-29 -5.50432761e-09 -9.53172133e-28] [-5.50432761e-09 1.04258286e-43 -2.43610386e-29] [ 5.50432761e-09 -1.04267606e-43 -4.06017311e-30] [ 2.37526632e-29 -5.50432761e-09 -9.20690749e-28] [ 4.20239425e-29 5.50432761e-09 9.24750922e-28] [-5.41785366e-09 -5.41785366e-09 -1.34845360e-09] [ 5.41785366e-09 5.41785366e-09 -1.34845360e-09] [ 5.41785366e-09 -5.41785366e-09 -1.34845360e-09] [-5.41785366e-09 5.41785366e-09 -1.34845360e-09] [ 5.41785366e-09 -5.41785366e-09 1.34845360e-09] [-5.41785366e-09 5.41785366e-09 1.34845360e-09] [-5.41785366e-09 -5.41785366e-09 1.34845360e-09] [ 5.41785366e-09 5.41785366e-09 1.34845360e-09]] stress = [-4.43445068e-11 -4.43445068e-11 2.03942794e-10 -1.41513741e-27 1.17303985e-45 4.49440426e-62] energy per atom = -15.78162215791557 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tP24_125_efk_m, while relaxed is A2B_tP12_123_efj_m. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.