element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP54_1_36a_18a 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', 'x37', 'y37', 'z37', 'x38', 'y38', 'z38', 'x39', 'y39', 'z39', 'x40', 'y40', 'z40', 'x41', 'y41', 'z41', 'x42', 'y42', 'z42', 'x43', 'y43', 'z43', 'x44', 'y44', 'z44', 'x45', 'y45', 'z45', 'x46', 'y46', 'z46', 'x47', 'y47', 'z47', 'x48', 'y48', 'z48', 'x49', 'y49', 'z49', 'x50', 'y50', 'z50', 'x51', 'y51', 'z51', 'x52', 'y52', 'z52', 'x53', 'y53', 'z53', 'x54', 'y54', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3202', '1.0000361', '1.2523136', '89.9705', '89.9357', '60.0159', '0.16841807', '0.14538823', '0.3283839', '0.50129264', '0.97636214', '0.4951613', '0.16772974', '0.64322092', '0.82826767', '0.83586429', '0.81102011', '0.16177783', '0.50187776', '0.47712378', '0.49486749', '0.16759484', '0.14315026', '0.82854154', '0.33170648', '0.81279485', '0.16202791', '4.7266743e-05', '0.47856483', '0.49491902', '0.66745447', '0.14445826', '0.82868691', '0.50286877', '0.47791053', '0.74256875', '0.83388995', '0.8113079', '0.6619956', '0.50129427', '0.47813422', '0.99491978', '0.17000663', '0.64170147', '0.32842022', '0.83490331', '0.31059238', '0.6616935', '0.50265842', '0.97525496', '0.99529454', '0.66494074', '0.14464647', '0.32856023', '0.33440054', '0.81003778', '0.66176605', '0.99982852', '0.47735642', '0.99484438', '0.5038431', '0.97223379', '0.24283776', '0.8355214', '0.30783606', '0.1615761', '0.83748836', '0.81270284', '0.40936147', '0.17046774', '0.14599636', '0.076034324', '0.33037201', '0.81324858', '0.4096941', '0.99832346', '0.47915726', '0.74264889', '0.6630945', '0.14662828', '0.076212693', '0.83625802', '0.30591232', '0.40916067', '0.50156492', '0.97458405', '0.7429329', '0.16962555', '0.63926541', '0.075956058', '0.83622246', '0.81275723', '0.90953505', '0.50404499', '0.48080864', '0.24247842', '0.66397955', '0.14542994', '0.5763794', '0.33103474', '0.81149767', '0.90942846', '0.99641919', '0.47918885', '0.24248924', '0.16978535', '0.64087147', '0.57607738', '0.83602194', '0.307634', '0.90943002', '0.16916413', '0.14651874', '0.57605857', '0.29289799', '0.019864135', '0.45227472', '0.95940805', '0.68614336', '0.78555819', '0.6264062', '0.3529395', '0.11873453', '0.66712847', '0.26862175', '0.45228298', '0.33369741', '0.93529372', '0.78562206', '0.00025401606', '0.60232371', '0.11863546', '0.043715047', '0.64352185', '0.45216994', '0.70976029', '0.31016807', '0.78561834', '0.37659026', '0.97681228', '0.11914487', '0.33425678', '0.68650196', '0.28585589', '0.66740546', '0.019324179', '0.95255163', '0.0005829139', '0.35318287', '0.61882564', '0.71001143', '0.93563212', '0.28573879', '0.042947091', '0.26880363', '0.95238364', '0.37669737', '0.60197813', '0.6188584', '0.95965243', '0.30963278', '0.2854007', '0.29282239', '0.64294248', '0.95208091', '0.62567829', '0.97696645', '0.6191752'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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', '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'] representative atom coordinates = [[1.6841807e-01 1.4538823e-01 3.2838390e-01] [5.0129264e-01 9.7636214e-01 4.9516130e-01] [1.6772974e-01 6.4322092e-01 8.2826767e-01] [8.3586429e-01 8.1102011e-01 1.6177783e-01] [5.0187776e-01 4.7712378e-01 4.9486749e-01] [1.6759484e-01 1.4315026e-01 8.2854154e-01] [3.3170648e-01 8.1279485e-01 1.6202791e-01] [4.7266743e-05 4.7856483e-01 4.9491902e-01] [6.6745447e-01 1.4445826e-01 8.2868691e-01] [5.0286877e-01 4.7791053e-01 7.4256875e-01] [8.3388995e-01 8.1130790e-01 6.6199560e-01] [5.0129427e-01 4.7813422e-01 9.9491978e-01] [1.7000663e-01 6.4170147e-01 3.2842022e-01] [8.3490331e-01 3.1059238e-01 6.6169350e-01] [5.0265842e-01 9.7525496e-01 9.9529454e-01] [6.6494074e-01 1.4464647e-01 3.2856023e-01] [3.3440054e-01 8.1003778e-01 6.6176605e-01] [9.9982852e-01 4.7735642e-01 9.9484438e-01] [5.0384310e-01 9.7223379e-01 2.4283776e-01] [8.3552140e-01 3.0783606e-01 1.6157610e-01] [8.3748836e-01 8.1270284e-01 4.0936147e-01] [1.7046774e-01 1.4599636e-01 7.6034324e-02] [3.3037201e-01 8.1324858e-01 4.0969410e-01] [9.9832346e-01 4.7915726e-01 7.4264889e-01] [6.6309450e-01 1.4662828e-01 7.6212693e-02] [8.3625802e-01 3.0591232e-01 4.0916067e-01] [5.0156492e-01 9.7458405e-01 7.4293290e-01] [1.6962555e-01 6.3926541e-01 7.5956058e-02] [8.3622246e-01 8.1275723e-01 9.0953505e-01] [5.0404499e-01 4.8080864e-01 2.4247842e-01] [6.6397955e-01 1.4542994e-01 5.7637940e-01] [3.3103474e-01 8.1149767e-01 9.0942846e-01] [9.9641919e-01 4.7918885e-01 2.4248924e-01] [1.6978535e-01 6.4087147e-01 5.7607738e-01] [8.3602194e-01 3.0763400e-01 9.0943002e-01] [1.6916413e-01 1.4651874e-01 5.7605857e-01] [2.9289799e-01 1.9864135e-02 4.5227472e-01] [9.5940805e-01 6.8614336e-01 7.8555819e-01] [6.2640620e-01 3.5293950e-01 1.1873453e-01] [6.6712847e-01 2.6862175e-01 4.5228298e-01] [3.3369741e-01 9.3529372e-01 7.8562206e-01] [2.5401606e-04 6.0232371e-01 1.1863546e-01] [4.3715047e-02 6.4352185e-01 4.5216994e-01] [7.0976029e-01 3.1016807e-01 7.8561834e-01] [3.7659026e-01 9.7681228e-01 1.1914487e-01] [3.3425678e-01 6.8650196e-01 2.8585589e-01] [6.6740546e-01 1.9324179e-02 9.5255163e-01] [5.8291390e-04 3.5318287e-01 6.1882564e-01] [7.1001143e-01 9.3563212e-01 2.8573879e-01] [4.2947091e-02 2.6880363e-01 9.5238364e-01] [3.7669737e-01 6.0197813e-01 6.1885840e-01] [9.5965243e-01 3.0963278e-01 2.8540070e-01] [2.9282239e-01 6.4294248e-01 9.5208091e-01] [6.2567829e-01 9.7696645e-01 6.1917520e-01]] spacegroup = 1 cell = [[8.3202, 0, 0], [4.1582501872512, 7.2069185946717, 0], [0.011693247130277, -0.00055313212881862, 10.419493423963]] ========================================= Step Time Energy fmax BFGS: 0 17:06:53 -472.253508 1.670481 BFGS: 1 17:06:53 -473.219411 0.609953 BFGS: 2 17:06:54 -473.369385 0.177758 BFGS: 3 17:06:54 -473.387861 0.166421 BFGS: 4 17:06:54 -473.415122 0.221030 BFGS: 5 17:06:54 -473.417689 0.217414 BFGS: 6 17:06:54 -473.422573 0.203813 BFGS: 7 17:06:54 -473.430050 0.181837 BFGS: 8 17:06:54 -473.442995 0.144950 BFGS: 9 17:06:55 -473.455942 0.152119 BFGS: 10 17:06:55 -473.469751 0.165959 BFGS: 11 17:06:55 -473.484533 0.203127 BFGS: 12 17:06:55 -473.500310 0.239452 BFGS: 13 17:06:55 -473.517012 0.273948 BFGS: 14 17:06:55 -473.534475 0.306639 BFGS: 15 17:06:55 -473.552525 0.339422 BFGS: 16 17:06:55 -473.571087 0.374680 BFGS: 17 17:06:56 -473.590119 0.408727 BFGS: 18 17:06:56 -473.609559 0.441457 BFGS: 19 17:06:56 -473.629338 0.472767 BFGS: 20 17:06:56 -473.649400 0.503046 BFGS: 21 17:06:56 -473.669696 0.532824 BFGS: 22 17:06:56 -473.690216 0.561290 BFGS: 23 17:06:56 -473.711015 0.588282 BFGS: 24 17:06:56 -473.732233 0.613604 BFGS: 25 17:06:57 -473.754106 0.636824 BFGS: 26 17:06:57 -473.777087 0.657393 BFGS: 27 17:06:57 -473.801888 0.674733 BFGS: 28 17:06:57 -473.829564 0.687161 BFGS: 29 17:06:57 -473.861776 0.693429 BFGS: 30 17:06:57 -473.900966 0.690276 BFGS: 31 17:06:58 -473.950833 0.672722 BFGS: 32 17:06:58 -474.017190 0.632744 BFGS: 33 17:06:58 -474.110795 0.635416 BFGS: 34 17:06:59 -474.209318 0.688679 BFGS: 35 17:06:59 -474.308343 0.724746 BFGS: 36 17:07:00 -474.402794 0.741842 BFGS: 37 17:07:01 -474.485084 0.739519 BFGS: 38 17:07:01 -474.552100 0.720164 BFGS: 39 17:07:01 -474.610865 0.691264 BFGS: 40 17:07:01 -474.669250 0.662802 BFGS: 41 17:07:02 -474.729417 0.638932 BFGS: 42 17:07:02 -474.791224 0.619563 BFGS: 43 17:07:03 -474.854186 0.603533 BFGS: 44 17:07:04 -474.918028 0.589939 BFGS: 45 17:07:04 -474.982525 0.585441 BFGS: 46 17:07:05 -475.047435 0.598463 BFGS: 47 17:07:05 -475.112611 0.608118 BFGS: 48 17:07:06 -475.177935 0.615187 BFGS: 49 17:07:06 -475.243307 0.619869 BFGS: 50 17:07:06 -475.308668 0.622326 BFGS: 51 17:07:06 -475.373917 0.622664 BFGS: 52 17:07:07 -475.438838 0.620934 BFGS: 53 17:07:07 -475.503218 0.617475 BFGS: 54 17:07:07 -475.566862 0.612408 BFGS: 55 17:07:07 -475.629671 0.605623 BFGS: 56 17:07:07 -475.691380 0.597161 BFGS: 57 17:07:07 -475.751802 0.587117 BFGS: 58 17:07:08 -475.810751 0.575526 BFGS: 59 17:07:08 -475.868073 0.562475 BFGS: 60 17:07:08 -475.923722 0.548524 BFGS: 61 17:07:08 -475.977527 0.533198 BFGS: 62 17:07:09 -476.029465 0.516503 BFGS: 63 17:07:09 -476.079331 0.498432 BFGS: 64 17:07:10 -476.127081 0.479187 BFGS: 65 17:07:10 -476.172573 0.458504 BFGS: 66 17:07:10 -476.215752 0.436431 BFGS: 67 17:07:11 -476.256391 0.412994 BFGS: 68 17:07:11 -476.294514 0.388174 BFGS: 69 17:07:11 -476.329796 0.362037 BFGS: 70 17:07:12 -476.362460 0.334685 BFGS: 71 17:07:12 -476.391945 0.306329 BFGS: 72 17:07:12 -476.419031 0.277712 BFGS: 73 17:07:12 -476.442357 0.247033 BFGS: 74 17:07:12 -476.464052 0.217539 BFGS: 75 17:07:12 -476.481088 0.187097 BFGS: 76 17:07:12 -476.496741 0.156190 BFGS: 77 17:07:13 -476.508467 0.124278 BFGS: 78 17:07:13 -476.517833 0.101563 BFGS: 79 17:07:13 -476.524348 0.100967 BFGS: 80 17:07:13 -476.528818 0.099992 BFGS: 81 17:07:13 -476.531582 0.090534 BFGS: 82 17:07:14 -476.538230 0.068043 BFGS: 83 17:07:14 -476.542429 0.044719 BFGS: 84 17:07:14 -476.544051 0.039935 BFGS: 85 17:07:14 -476.544435 0.037761 BFGS: 86 17:07:15 -476.544765 0.031576 BFGS: 87 17:07:15 -476.545297 0.019052 BFGS: 88 17:07:15 -476.545789 0.015802 BFGS: 89 17:07:15 -476.546026 0.013391 BFGS: 90 17:07:16 -476.546098 0.011421 BFGS: 91 17:07:16 -476.546146 0.011161 BFGS: 92 17:07:16 -476.546216 0.011107 BFGS: 93 17:07:16 -476.546289 0.010293 BFGS: 94 17:07:17 -476.546341 0.009270 BFGS: 95 17:07:17 -476.546372 0.008507 BFGS: 96 17:07:17 -476.546395 0.008016 BFGS: 97 17:07:18 -476.546416 0.007627 BFGS: 98 17:07:18 -476.546431 0.007326 BFGS: 99 17:07:18 -476.546443 0.007024 BFGS: 100 17:07:19 -476.546454 0.006618 BFGS: 101 17:07:19 -476.546467 0.006010 BFGS: 102 17:07:19 -476.546481 0.005280 BFGS: 103 17:07:20 -476.546493 0.005333 BFGS: 104 17:07:20 -476.546504 0.004931 BFGS: 105 17:07:20 -476.546515 0.004957 BFGS: 106 17:07:21 -476.546528 0.006462 BFGS: 107 17:07:21 -476.546545 0.007094 BFGS: 108 17:07:21 -476.546561 0.005733 BFGS: 109 17:07:21 -476.546571 0.003508 BFGS: 110 17:07:21 -476.546577 0.003652 BFGS: 111 17:07:22 -476.546579 0.003682 BFGS: 112 17:07:22 -476.546582 0.003630 BFGS: 113 17:07:22 -476.546584 0.003507 BFGS: 114 17:07:23 -476.546587 0.003337 BFGS: 115 17:07:23 -476.546589 0.003155 BFGS: 116 17:07:24 -476.546592 0.002978 BFGS: 117 17:07:24 -476.546595 0.002824 BFGS: 118 17:07:24 -476.546599 0.003066 BFGS: 119 17:07:25 -476.546602 0.003079 BFGS: 120 17:07:25 -476.546607 0.003794 BFGS: 121 17:07:25 -476.546613 0.004260 BFGS: 122 17:07:26 -476.546620 0.003648 BFGS: 123 17:07:26 -476.546626 0.004148 BFGS: 124 17:07:26 -476.546631 0.003928 BFGS: 125 17:07:26 -476.546635 0.003041 BFGS: 126 17:07:27 -476.546638 0.001777 BFGS: 127 17:07:27 -476.546640 0.001956 BFGS: 128 17:07:27 -476.546641 0.001886 BFGS: 129 17:07:27 -476.546641 0.001285 BFGS: 130 17:07:28 -476.546642 0.001104 BFGS: 131 17:07:28 -476.546642 0.000977 BFGS: 132 17:07:28 -476.546643 0.000930 BFGS: 133 17:07:29 -476.546643 0.000887 BFGS: 134 17:07:29 -476.546643 0.000862 BFGS: 135 17:07:29 -476.546643 0.000854 BFGS: 136 17:07:30 -476.546643 0.000848 BFGS: 137 17:07:30 -476.546643 0.000825 BFGS: 138 17:07:30 -476.546643 0.000773 BFGS: 139 17:07:31 -476.546644 0.000695 BFGS: 140 17:07:31 -476.546644 0.000603 BFGS: 141 17:07:31 -476.546644 0.000613 BFGS: 142 17:07:32 -476.546644 0.000704 BFGS: 143 17:07:32 -476.546644 0.000889 BFGS: 144 17:07:32 -476.546645 0.000845 BFGS: 145 17:07:33 -476.546645 0.000571 BFGS: 146 17:07:33 -476.546645 0.000397 BFGS: 147 17:07:33 -476.546645 0.000316 BFGS: 148 17:07:34 -476.546645 0.000237 BFGS: 149 17:07:34 -476.546645 0.000169 BFGS: 150 17:07:34 -476.546645 0.000111 BFGS: 151 17:07:34 -476.546645 0.000111 BFGS: 152 17:07:35 -476.546645 0.000099 BFGS: 153 17:07:35 -476.546645 0.000058 BFGS: 154 17:07:35 -476.546645 0.000033 BFGS: 155 17:07:35 -476.546645 0.000026 BFGS: 156 17:07:36 -476.546645 0.000023 BFGS: 157 17:07:36 -476.546645 0.000015 BFGS: 158 17:07:36 -476.546645 0.000013 BFGS: 159 17:07:37 -476.546645 0.000012 BFGS: 160 17:07:37 -476.546645 0.000011 BFGS: 161 17:07:37 -476.546645 0.000010 BFGS: 162 17:07:38 -476.546645 0.000007 BFGS: 163 17:07:38 -476.546645 0.000006 BFGS: 164 17:07:38 -476.546645 0.000005 BFGS: 165 17:07:39 -476.546645 0.000004 BFGS: 166 17:07:39 -476.546645 0.000004 BFGS: 167 17:07:40 -476.546645 0.000003 BFGS: 168 17:07:40 -476.546645 0.000003 BFGS: 169 17:07:40 -476.546645 0.000002 BFGS: 170 17:07:40 -476.546645 0.000002 BFGS: 171 17:07:41 -476.546645 0.000002 BFGS: 172 17:07:41 -476.546645 0.000002 BFGS: 173 17:07:41 -476.546645 0.000002 BFGS: 174 17:07:41 -476.546645 0.000002 BFGS: 175 17:07:41 -476.546645 0.000002 BFGS: 176 17:07:42 -476.546645 0.000002 BFGS: 177 17:07:42 -476.546645 0.000002 BFGS: 178 17:07:42 -476.546645 0.000002 BFGS: 179 17:07:42 -476.546645 0.000002 BFGS: 180 17:07:42 -476.546645 0.000002 BFGS: 181 17:07:42 -476.546645 0.000003 BFGS: 182 17:07:42 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-476.546645 0.000000 BFGS: 658 17:08:18 -476.546645 0.000000 BFGS: 659 17:08:18 -476.546645 0.000000 BFGS: 660 17:08:18 -476.546645 0.000000 BFGS: 661 17:08:18 -476.546645 0.000000 BFGS: 662 17:08:18 -476.546645 0.000000 BFGS: 663 17:08:18 -476.546645 0.000000 BFGS: 664 17:08:18 -476.546645 0.000000 BFGS: 665 17:08:18 -476.546645 0.000000 BFGS: 666 17:08:18 -476.546645 0.000000 BFGS: 667 17:08:18 -476.546645 0.000000 BFGS: 668 17:08:18 -476.546645 0.000000 BFGS: 669 17:08:18 -476.546645 0.000000 BFGS: 670 17:08:18 -476.546645 0.000000 BFGS: 671 17:08:18 -476.546645 0.000000 Minimization converged after 671 steps. Maximum force component: 2.935184305983013e-10 eV/Angstrom Maximum stress component: 7.325117416021215e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.19389535 0.17715749 0.3330263 ] [0.52722868 0.9179068 0.49969297] [0.19389535 0.58457346 0.8330263 ] [0.86767545 0.83671072 0.16635963] [0.53434212 0.50337738 0.49969297] [0.20100878 0.17004405 0.8330263 ] [0.27509143 0.84382415 0.16635963] [0.94175809 0.51049082 0.49969297] [0.60842476 0.17715749 0.8330263 ] [0.53723943 0.50527223 0.73855691] [0.86056201 0.84382415 0.66635963] [0.52722868 0.51049082 0.99969297] [0.20100878 0.58457346 0.3330263 ] [0.86767545 0.25124013 0.66635963] [0.53434212 0.9179068 0.99969297] [0.60842476 0.17004405 0.3330263 ] [0.27509143 0.83671072 0.66635963] [0.94175809 0.50337738 0.99969297] [0.53723943 0.91311463 0.23855691] [0.86056201 0.25124013 0.16635963] [0.87057276 0.83860557 0.40522358] [0.2039061 0.1719389 0.07189024] [0.27029926 0.84672147 0.40522358] [0.93696593 0.51338813 0.73855691] [0.6036326 0.1800548 0.07189024] [0.86245686 0.24644797 0.40522358] [0.52912353 0.91311463 0.73855691] [0.1957902 0.5797813 0.07189024] [0.86245686 0.84672147 0.90522358] [0.52912353 0.51338813 0.23855691] [0.6036326 0.1719389 0.57189024] [0.27029926 0.83860557 0.90522358] [0.93696593 0.50527223 0.23855691] [0.2039061 0.5797813 0.57189024] [0.87057276 0.24644797 0.90522358] [0.1957902 0.1800548 0.57189024] [0.30073023 0.02618943 0.45185568] [0.9673969 0.69285609 0.78518901] [0.63406357 0.35952276 0.11852235] [0.65255793 0.27687894 0.45185568] [0.3192246 0.9435456 0.78518901] [0.98589127 0.61021227 0.11852235] [0.05004072 0.62870664 0.45185568] [0.71670739 0.2953733 0.78518901] [0.38337406 0.96203997 0.11852235] [0.3192246 0.69285609 0.28518901] [0.65255793 0.02618943 0.95185568] [0.98589127 0.35952276 0.61852235] [0.71670739 0.9435456 0.28518901] [0.05004072 0.27687894 0.95185568] [0.38337406 0.61021227 0.61852235] [0.9673969 0.2953733 0.28518901] [0.30073023 0.62870664 0.95185568] [0.63406357 0.96203997 0.61852235]] cellpar = Cell([[7.9013777102968605, 0.0010133512563174267, -0.0040561647543331854], [3.949811338352539, 6.843301401175635, -0.0018783208145655126], [0.005396237292170363, -0.000229371910633833, 10.511776328467603]]) forces = [[-1.66473111e-11 4.62927692e-11 8.40965268e-11] [ 2.06535805e-10 -1.37944775e-10 -2.09882262e-10] [ 1.45487219e-10 -1.69909505e-10 -1.17670789e-10] [ 9.65300614e-11 1.48397464e-11 7.20219930e-11] [-1.09040662e-10 1.08594022e-10 3.58165524e-11] [-1.01821642e-10 4.65726295e-11 -3.32824964e-11] [ 2.06563015e-10 1.63620615e-10 6.46618443e-11] [ 1.83811648e-10 6.33515970e-11 4.30577974e-11] [ 1.16594842e-10 3.46536931e-11 2.00828761e-11] [-8.55778804e-11 1.65667740e-10 1.41108312e-10] [ 2.20089955e-11 6.28868282e-11 1.12790538e-10] [-2.97330834e-11 -1.05125955e-10 5.61853511e-11] [ 2.80564256e-10 6.66655474e-11 9.49022999e-11] [ 2.16178087e-10 5.18569488e-11 1.28515107e-10] [ 2.22469399e-10 6.19638723e-11 1.32034569e-10] [-1.66729779e-10 2.88232476e-10 -8.07066094e-11] [-5.77759520e-11 1.86165913e-10 -1.32873436e-10] [ 1.36561051e-10 1.75644110e-10 -1.73703083e-10] [ 1.93598576e-10 9.37286412e-11 4.60604669e-11] [ 6.50828026e-11 -1.60344247e-10 -1.17983387e-10] [ 3.44564368e-11 1.90488148e-10 1.17217613e-10] [-8.48271067e-11 1.41107761e-10 1.03043916e-10] [ 6.52621047e-11 7.53699771e-11 -6.60136977e-11] [ 1.17224587e-10 -2.42926682e-11 2.81156471e-12] [ 3.84596713e-11 2.55675860e-12 7.19808525e-11] [-2.24581473e-10 2.68027052e-11 -1.88768528e-10] [-2.01350504e-10 -8.16361158e-11 -1.81701764e-10] [-7.11390352e-11 1.93293046e-11 -1.17012445e-10] [ 2.49353746e-12 -1.89270674e-10 6.36149904e-11] [ 4.01450913e-11 -1.53461317e-10 4.57437302e-11] [-6.52715882e-11 1.05822962e-11 -9.25409372e-11] [-2.10476973e-11 -2.54944215e-11 2.54708300e-11] [-1.90130465e-10 -2.52862762e-11 -9.93658226e-11] [-1.11654760e-11 1.68522032e-11 1.21503955e-10] [ 6.92013523e-11 8.49259770e-11 1.06488588e-10] [ 2.21851932e-11 -2.93518431e-10 6.38783534e-11] [-1.36116599e-11 -2.37799549e-10 -1.93811990e-11] [-7.39810163e-11 -2.40023178e-10 3.61323100e-11] [-1.23747596e-10 -2.01786545e-10 9.46845541e-11] [-2.18715631e-10 6.46925983e-11 -1.83887343e-10] [-2.26241097e-10 -2.09544659e-11 -1.63729719e-10] [-1.24153218e-10 -5.58739584e-11 -1.43476157e-10] [ 8.60344490e-11 -6.64394415e-11 1.04797643e-10] [ 2.30811951e-11 -6.29767522e-11 1.61369206e-10] [ 8.01585250e-11 -3.50014524e-11 1.50367125e-10] [ 6.93958370e-11 6.38138851e-11 7.49939837e-11] [ 9.65258258e-12 3.19599764e-11 1.67532249e-10] [ 1.02565317e-10 -3.39266818e-11 1.72351471e-10] [-7.03746639e-12 1.64614747e-10 3.47229094e-12] [-9.20741530e-11 7.77424904e-11 -2.25613982e-11] [-2.09669947e-10 8.60828973e-11 1.52925918e-11] [-1.61574428e-10 -1.37594719e-10 -1.89411502e-10] [-7.39703896e-11 -1.51039706e-10 -1.96464943e-10] [-9.06787747e-11 -7.79589278e-11 -2.03669362e-10]] stress = [-4.81052072e-10 4.79126103e-10 2.11246209e-12 -1.92186274e-10 -2.24424730e-10 -7.32511742e-10] energy per atom = -8.824937870401202 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP54_1_36a_18a, while relaxed is A2B_hR18_161_2b_b. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.