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_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', '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 16:05:46 -377.327221 2.180469 BFGS: 1 16:05:46 -378.960705 0.809909 BFGS: 2 16:05:46 -379.269083 0.621044 BFGS: 3 16:05:46 -379.350675 0.685135 BFGS: 4 16:05:46 -379.487084 0.778616 BFGS: 5 16:05:46 -379.531013 0.766945 BFGS: 6 16:05:46 -379.593670 0.714612 BFGS: 7 16:05:46 -379.651766 0.657501 BFGS: 8 16:05:46 -379.709275 0.601841 BFGS: 9 16:05:46 -379.764501 0.550321 BFGS: 10 16:05:46 -379.815931 0.502069 BFGS: 11 16:05:47 -379.863349 0.455638 BFGS: 12 16:05:47 -379.906760 0.410504 BFGS: 13 16:05:47 -379.946445 0.366158 BFGS: 14 16:05:48 -379.982790 0.322341 BFGS: 15 16:05:48 -380.016115 0.282027 BFGS: 16 16:05:48 -380.046703 0.249189 BFGS: 17 16:05:48 -380.074753 0.214503 BFGS: 18 16:05:49 -380.100350 0.177864 BFGS: 19 16:05:49 -380.123458 0.150857 BFGS: 20 16:05:49 -380.143881 0.146470 BFGS: 21 16:05:49 -380.161192 0.135103 BFGS: 22 16:05:49 -380.174521 0.111626 BFGS: 23 16:05:50 -380.180624 0.078662 BFGS: 24 16:05:50 -380.183317 0.051319 BFGS: 25 16:05:51 -380.185193 0.030815 BFGS: 26 16:05:51 -380.185521 0.038945 BFGS: 27 16:05:51 -380.185773 0.043234 BFGS: 28 16:05:51 -380.186328 0.047601 BFGS: 29 16:05:52 -380.187529 0.049630 BFGS: 30 16:05:52 -380.189614 0.042807 BFGS: 31 16:05:52 -380.191836 0.030868 BFGS: 32 16:05:53 -380.192917 0.032576 BFGS: 33 16:05:53 -380.193341 0.029406 BFGS: 34 16:05:53 -380.193694 0.027125 BFGS: 35 16:05:53 -380.194139 0.022807 BFGS: 36 16:05:53 -380.194796 0.019239 BFGS: 37 16:05:54 -380.195266 0.018099 BFGS: 38 16:05:54 -380.195472 0.015956 BFGS: 39 16:05:54 -380.195554 0.013500 BFGS: 40 16:05:55 -380.195639 0.013079 BFGS: 41 16:05:55 -380.195758 0.013692 BFGS: 42 16:05:55 -380.195872 0.012176 BFGS: 43 16:05:55 -380.195963 0.013620 BFGS: 44 16:05:56 -380.196047 0.014294 BFGS: 45 16:05:56 -380.196163 0.013421 BFGS: 46 16:05:56 -380.196319 0.013594 BFGS: 47 16:05:56 -380.196479 0.014779 BFGS: 48 16:05:57 -380.196594 0.011631 BFGS: 49 16:05:57 -380.196662 0.008670 BFGS: 50 16:05:58 -380.196710 0.008787 BFGS: 51 16:05:58 -380.196751 0.007815 BFGS: 52 16:05:59 -380.196788 0.009506 BFGS: 53 16:05:59 -380.196825 0.009322 BFGS: 54 16:06:00 -380.196860 0.007646 BFGS: 55 16:06:01 -380.196890 0.007093 BFGS: 56 16:06:01 -380.196912 0.006091 BFGS: 57 16:06:02 -380.196929 0.006119 BFGS: 58 16:06:02 -380.196944 0.005315 BFGS: 59 16:06:03 -380.196958 0.005088 BFGS: 60 16:06:03 -380.196970 0.004131 BFGS: 61 16:06:03 -380.196980 0.004639 BFGS: 62 16:06:04 -380.196989 0.004630 BFGS: 63 16:06:04 -380.197000 0.004075 BFGS: 64 16:06:04 -380.197011 0.003771 BFGS: 65 16:06:05 -380.197019 0.002987 BFGS: 66 16:06:05 -380.197023 0.003369 BFGS: 67 16:06:05 -380.197026 0.003646 BFGS: 68 16:06:06 -380.197029 0.003535 BFGS: 69 16:06:06 -380.197034 0.002852 BFGS: 70 16:06:06 -380.197037 0.002390 BFGS: 71 16:06:06 -380.197040 0.002143 BFGS: 72 16:06:07 -380.197041 0.001899 BFGS: 73 16:06:07 -380.197043 0.001511 BFGS: 74 16:06:07 -380.197044 0.001275 BFGS: 75 16:06:07 -380.197044 0.000865 BFGS: 76 16:06:07 -380.197045 0.000600 BFGS: 77 16:06:07 -380.197045 0.000554 BFGS: 78 16:06:08 -380.197045 0.000548 BFGS: 79 16:06:08 -380.197045 0.000537 BFGS: 80 16:06:09 -380.197045 0.000522 BFGS: 81 16:06:09 -380.197045 0.000508 BFGS: 82 16:06:09 -380.197045 0.000490 BFGS: 83 16:06:10 -380.197045 0.000467 BFGS: 84 16:06:10 -380.197045 0.000442 BFGS: 85 16:06:10 -380.197045 0.000418 BFGS: 86 16:06:10 -380.197046 0.000399 BFGS: 87 16:06:10 -380.197046 0.000450 BFGS: 88 16:06:11 -380.197046 0.000467 BFGS: 89 16:06:11 -380.197046 0.000376 BFGS: 90 16:06:11 -380.197046 0.000352 BFGS: 91 16:06:11 -380.197046 0.000452 BFGS: 92 16:06:11 -380.197046 0.000551 BFGS: 93 16:06:12 -380.197046 0.000528 BFGS: 94 16:06:12 -380.197046 0.000445 BFGS: 95 16:06:12 -380.197046 0.000379 BFGS: 96 16:06:13 -380.197047 0.000321 BFGS: 97 16:06:13 -380.197047 0.000244 BFGS: 98 16:06:13 -380.197047 0.000241 BFGS: 99 16:06:13 -380.197047 0.000199 BFGS: 100 16:06:13 -380.197047 0.000166 BFGS: 101 16:06:14 -380.197047 0.000143 BFGS: 102 16:06:14 -380.197047 0.000118 BFGS: 103 16:06:14 -380.197047 0.000080 BFGS: 104 16:06:15 -380.197047 0.000071 BFGS: 105 16:06:15 -380.197047 0.000057 BFGS: 106 16:06:15 -380.197047 0.000042 BFGS: 107 16:06:15 -380.197047 0.000025 BFGS: 108 16:06:16 -380.197047 0.000017 BFGS: 109 16:06:16 -380.197047 0.000014 BFGS: 110 16:06:16 -380.197047 0.000012 BFGS: 111 16:06:16 -380.197047 0.000008 BFGS: 112 16:06:17 -380.197047 0.000005 BFGS: 113 16:06:17 -380.197047 0.000004 BFGS: 114 16:06:17 -380.197047 0.000004 BFGS: 115 16:06:17 -380.197047 0.000004 BFGS: 116 16:06:18 -380.197047 0.000004 BFGS: 117 16:06:18 -380.197047 0.000004 BFGS: 118 16:06:18 -380.197047 0.000004 BFGS: 119 16:06:18 -380.197047 0.000003 BFGS: 120 16:06:19 -380.197047 0.000003 BFGS: 121 16:06:19 -380.197047 0.000003 BFGS: 122 16:06:19 -380.197047 0.000003 BFGS: 123 16:06:19 -380.197047 0.000003 BFGS: 124 16:06:19 -380.197047 0.000004 BFGS: 125 16:06:20 -380.197047 0.000004 BFGS: 126 16:06:20 -380.197047 0.000003 BFGS: 127 16:06:20 -380.197047 0.000003 BFGS: 128 16:06:20 -380.197047 0.000002 BFGS: 129 16:06:20 -380.197047 0.000002 BFGS: 130 16:06:21 -380.197047 0.000002 BFGS: 131 16:06:21 -380.197047 0.000001 BFGS: 132 16:06:21 -380.197047 0.000001 BFGS: 133 16:06:21 -380.197047 0.000001 BFGS: 134 16:06:21 -380.197047 0.000001 BFGS: 135 16:06:21 -380.197047 0.000001 BFGS: 136 16:06:22 -380.197047 0.000001 BFGS: 137 16:06:22 -380.197047 0.000001 BFGS: 138 16:06:22 -380.197047 0.000001 BFGS: 139 16:06:22 -380.197047 0.000001 BFGS: 140 16:06:22 -380.197047 0.000001 BFGS: 141 16:06:22 -380.197047 0.000001 BFGS: 142 16:06:23 -380.197047 0.000000 BFGS: 143 16:06:23 -380.197047 0.000000 BFGS: 144 16:06:23 -380.197047 0.000000 BFGS: 145 16:06:23 -380.197047 0.000000 BFGS: 146 16:06:23 -380.197047 0.000000 BFGS: 147 16:06:23 -380.197047 0.000000 BFGS: 148 16:06:23 -380.197047 0.000000 BFGS: 149 16:06:23 -380.197047 0.000000 BFGS: 150 16:06:23 -380.197047 0.000000 BFGS: 151 16:06:24 -380.197047 0.000000 BFGS: 152 16:06:24 -380.197047 0.000000 BFGS: 153 16:06:24 -380.197047 0.000000 BFGS: 154 16:06:24 -380.197047 0.000000 BFGS: 155 16:06:24 -380.197047 0.000000 BFGS: 156 16:06:24 -380.197047 0.000000 BFGS: 157 16:06:24 -380.197047 0.000000 BFGS: 158 16:06:24 -380.197047 0.000000 BFGS: 159 16:06:25 -380.197047 0.000000 BFGS: 160 16:06:25 -380.197047 0.000000 BFGS: 161 16:06:25 -380.197047 0.000000 BFGS: 162 16:06:25 -380.197047 0.000000 BFGS: 163 16:06:25 -380.197047 0.000000 BFGS: 164 16:06:25 -380.197047 0.000000 BFGS: 165 16:06:25 -380.197047 0.000000 BFGS: 166 16:06:26 -380.197047 0.000000 BFGS: 167 16:06:26 -380.197047 0.000000 BFGS: 168 16:06:26 -380.197047 0.000000 BFGS: 169 16:06:26 -380.197047 0.000000 BFGS: 170 16:06:26 -380.197047 0.000000 BFGS: 171 16:06:26 -380.197047 0.000000 BFGS: 172 16:06:27 -380.197047 0.000000 BFGS: 173 16:06:27 -380.197047 0.000000 BFGS: 174 16:06:27 -380.197047 0.000000 BFGS: 175 16:06:27 -380.197047 0.000000 BFGS: 176 16:06:27 -380.197047 0.000000 BFGS: 177 16:06:27 -380.197047 0.000000 BFGS: 178 16:06:28 -380.197047 0.000000 BFGS: 179 16:06:28 -380.197047 0.000000 BFGS: 180 16:06:28 -380.197047 0.000000 BFGS: 181 16:06:28 -380.197047 0.000000 BFGS: 182 16:06:28 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-380.197047 0.000000 BFGS: 658 16:07:33 -380.197047 0.000000 BFGS: 659 16:07:34 -380.197047 0.000000 BFGS: 660 16:07:34 -380.197047 0.000000 BFGS: 661 16:07:34 -380.197047 0.000000 BFGS: 662 16:07:34 -380.197047 0.000000 BFGS: 663 16:07:34 -380.197047 0.000000 BFGS: 664 16:07:35 -380.197047 0.000000 BFGS: 665 16:07:35 -380.197047 0.000000 BFGS: 666 16:07:35 -380.197047 0.000000 BFGS: 667 16:07:35 -380.197047 0.000000 BFGS: 668 16:07:35 -380.197047 0.000000 BFGS: 669 16:07:36 -380.197047 0.000000 BFGS: 670 16:07:36 -380.197047 0.000000 BFGS: 671 16:07:37 -380.197047 0.000000 BFGS: 672 16:07:37 -380.197047 0.000000 BFGS: 673 16:07:37 -380.197047 0.000000 BFGS: 674 16:07:37 -380.197047 0.000000 BFGS: 675 16:07:38 -380.197047 0.000000 BFGS: 676 16:07:38 -380.197047 0.000000 BFGS: 677 16:07:38 -380.197047 0.000000 BFGS: 678 16:07:39 -380.197047 0.000000 BFGS: 679 16:07:39 -380.197047 0.000000 BFGS: 680 16:07:39 -380.197047 0.000000 BFGS: 681 16:07:39 -380.197047 0.000000 BFGS: 682 16:07:40 -380.197047 0.000000 BFGS: 683 16:07:40 -380.197047 0.000000 BFGS: 684 16:07:40 -380.197047 0.000000 BFGS: 685 16:07:40 -380.197047 0.000000 BFGS: 686 16:07:41 -380.197047 0.000000 Minimization converged after 686 steps. Maximum force component: 4.5072407977824585e-10 eV/Angstrom Maximum stress component: 7.974673272228685e-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 = [[0.15649789 0.14960211 0.33323609] [0.48983122 0.98285963 0.49990275] [0.15649789 0.6495263 0.83323609] [0.84012007 0.79931326 0.16656942] [0.50678674 0.46597992 0.49990275] [0.1734534 0.13264659 0.83323609] [0.34004427 0.81626877 0.16656942] [0.00671093 0.48293544 0.49990275] [0.6733776 0.14960211 0.83323609] [0.51238804 0.47158123 0.7379454 ] [0.82316455 0.81626877 0.66656942] [0.48983122 0.48293544 0.99990275] [0.1734534 0.6495263 0.33323609] [0.84012007 0.31619297 0.66656942] [0.50678674 0.98285963 0.99990275] [0.6733776 0.13264659 0.33323609] [0.34004427 0.79931326 0.66656942] [0.00671093 0.46597992 0.99990275] [0.51238804 0.97165703 0.2379454 ] [0.82316455 0.31619297 0.16656942] [0.84572137 0.80491456 0.40461206] [0.17905471 0.13824789 0.07127873] [0.32884166 0.82187008 0.40461206] [0.99550833 0.48853674 0.7379454 ] [0.66217499 0.15520341 0.07127873] [0.82876586 0.30499036 0.40461206] [0.49543252 0.97165703 0.7379454 ] [0.16209919 0.6383237 0.07127873] [0.82876586 0.82187008 0.90461206] [0.49543252 0.48853674 0.2379454 ] [0.66217499 0.13824789 0.57127873] [0.32884166 0.80491456 0.90461206] [0.99550833 0.47158123 0.2379454 ] [0.17905471 0.6383237 0.57127873] [0.84572137 0.30499036 0.90461206] [0.16209919 0.15520341 0.57127873] [0.28639729 0.025304 0.45225741] [0.95306396 0.69197067 0.78559074] [0.61973063 0.35863733 0.11892407] [0.6677763 0.262546 0.45225741] [0.33444296 0.92921266 0.78559074] [0.00110963 0.59587933 0.11892407] [0.0491553 0.643925 0.45225741] [0.71582196 0.31059167 0.78559074] [0.38248863 0.97725833 0.11892407] [0.33444296 0.69197067 0.28559074] [0.6677763 0.025304 0.95225741] [0.00110963 0.35863733 0.61892407] [0.71582196 0.92921266 0.28559074] [0.0491553 0.262546 0.95225741] [0.38248863 0.59587933 0.61892407] [0.95306396 0.31059167 0.28559074] [0.28639729 0.643925 0.95225741] [0.61973063 0.97725833 0.61892407]] cellpar = Cell([[8.432589184076656, 0.0010822383717331103, -0.0047292905828581365], [4.215357454213609, 7.303378722950928, -0.0021712203467372715], [0.00595287831052979, -0.00028034763597782825, 10.614251781246494]]) forces = [[ 3.08586972e-10 8.97920955e-11 -6.12325275e-11] [ 1.42206018e-10 3.96151086e-10 2.25576273e-11] [ 1.43514993e-10 2.28047961e-10 3.55423834e-11] [ 5.82368035e-11 -1.90402163e-10 1.37195290e-11] [-4.95095619e-11 -2.13439383e-10 7.59211650e-12] [ 1.17423407e-10 -1.46199092e-10 3.38207341e-11] [-3.34117540e-10 1.22703589e-10 -4.55134596e-11] [-2.66711762e-10 8.29524340e-11 -5.60606036e-11] [-3.79527434e-10 1.38281219e-10 -4.31164647e-11] [-3.69546039e-10 -1.22858048e-10 2.70651512e-11] [ 3.38757195e-10 8.14642535e-11 -5.95413121e-11] [ 4.50724080e-10 1.49617488e-10 -5.72836061e-11] [-9.82357923e-11 4.18516063e-10 4.57461023e-11] [-1.09205783e-10 3.76696094e-10 3.15478565e-11] [-1.17454186e-10 2.30287795e-10 1.73465152e-11] [-5.93373045e-11 -1.82711786e-10 2.05286787e-11] [-4.56650994e-11 -1.92354021e-10 1.81253281e-11] [-1.58689270e-10 -1.27687539e-10 -9.74762063e-12] [-1.31110382e-10 -3.12314354e-10 -2.91342541e-11] [ 1.16919631e-10 2.85775577e-10 2.34761539e-11] [-4.12083891e-10 -1.29601408e-10 4.77240645e-11] [-2.93912745e-10 -9.52320558e-11 4.34905588e-11] [ 1.60169872e-10 1.56610757e-10 5.64308683e-12] [ 8.69309509e-11 1.75202720e-10 -3.90378852e-11] [-1.01042435e-11 2.06514884e-10 -4.68995181e-12] [ 9.58476617e-11 -2.56367570e-10 -1.44534604e-11] [ 1.09511719e-10 -3.26078196e-10 -6.25018511e-11] [ 9.81281441e-11 -4.05617218e-10 -3.98465997e-11] [ 3.30513509e-11 2.17510898e-10 -3.89003570e-11] [-4.66210046e-11 2.08326699e-10 -3.31157206e-11] [ 4.16819318e-10 -1.65815008e-10 3.59981354e-11] [ 2.61354660e-10 -1.01522247e-10 3.85026548e-11] [ 2.91813706e-10 -1.32074505e-10 2.79294916e-11] [-1.29302965e-10 -2.10679727e-10 -3.22520883e-11] [-1.30603713e-10 -3.87998344e-10 -3.60276928e-11] [-9.59133578e-11 1.46443919e-10 -1.84686344e-11] [ 2.21507745e-10 2.51413925e-10 -6.40009422e-11] [ 2.65142902e-10 2.30982943e-10 -7.92695408e-11] [ 2.45507851e-10 2.62512875e-10 -9.30460296e-11] [ 1.97480915e-10 -2.49397132e-10 8.34109660e-11] [ 2.11845381e-10 -2.59850842e-10 8.86578753e-11] [ 1.89052402e-10 -2.93331971e-10 7.54782130e-11] [-2.33960102e-10 6.36798445e-11 3.57728369e-11] [-2.41918690e-10 2.02333311e-11 1.14637358e-11] [-2.14136966e-10 -1.57620106e-11 1.28228537e-11] [-1.66504618e-10 2.92283807e-10 -4.16003795e-11] [-2.18889042e-10 2.38789415e-10 -6.21307772e-11] [-1.87511902e-10 2.31888280e-10 -6.98256671e-11] [-2.55105335e-10 -2.60570510e-10 9.06311492e-11] [-2.25299283e-10 -2.41146606e-10 9.68099913e-11] [-2.50019746e-10 -2.45526725e-10 7.59912758e-11] [ 1.91081878e-10 1.24137225e-12 1.49847968e-11] [ 2.27283059e-10 -3.69993959e-11 2.15169925e-11] [ 2.52111994e-10 -2.40052099e-12 -1.31018909e-11]] stress = [-2.64860299e-10 2.63808154e-10 -8.57379272e-13 7.97467327e-10 -3.79089433e-11 -2.82212179e-11] energy per atom = -7.040686049111359 =============================================== 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_167_f_e. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.