element(s):
['C', 'H', 'P']
AFLOW prototype label:
A3B9C_oP104_62_2c2d_2c8d_2c
Parameter names:
['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', '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']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['22.4019', '0.42150889', '0.24541222', '0.94803214', '0.25653964', '0.30506632', '0.71501351', '0.94985365', '0.056597876', '0.30371721', '0.91515041', '0.023273823', '0.39533155', '0.22948109', '0.579247', '0.94235689', '0.89946078', '0.77107205', '0.80454745', '0.89838558', '0.25028501', '0.076772665', '0.84389835', '0.68199442', '0.94819972', '0.88940683', '0.96902224', '0.89436532', '0.90278223', '0.72977123', '0.96232311', '0.99995531', '0.71075636', '0.67039606', '0.65595159', '0.34728072', '0.79931974', '0.88447946', '0.052569513', '0.85243325', '0.90314928', '0.29274053', '0.78411506', '0.99934915', '0.30476316']
model name:
LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
==== Building ASE atoms object with: ====
representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P']
representative atom coordinates = [[0.94803214 0.25 0.25653964]
[0.30506632 0.25 0.71501351]
[0.94235689 0.89946078 0.77107205]
[0.80454745 0.89838558 0.25028501]
[0.94985365 0.25 0.05659788]
[0.30371721 0.25 0.91515041]
[0.07677267 0.84389835 0.68199442]
[0.94819972 0.88940683 0.96902224]
[0.89436532 0.90278223 0.72977123]
[0.96232311 0.99995531 0.71075636]
[0.67039606 0.65595159 0.34728072]
[0.79931974 0.88447946 0.05256951]
[0.85243325 0.90314928 0.29274053]
[0.78411506 0.99934915 0.30476316]
[0.02327382 0.25 0.39533155]
[0.22948109 0.25 0.579247 ]]
spacegroup = 62
cell = [[22.4019, 0, 0], [0, 9.4426, 0], [0, 0, 5.4977]]
=========================================
Step Time Energy fmax
BFGS: 0 09:15:48 -549.529906 8.299375
BFGS: 1 09:15:48 -547.864860 16.630901
BFGS: 2 09:15:49 -560.451705 7.163755
BFGS: 3 09:15:49 -545.388888 40.890099
BFGS: 4 09:15:50 -557.808258 9.642709
BFGS: 5 09:15:50 -547.949323 28.810494
BFGS: 6 09:15:50 -548.939076 29.799031
BFGS: 7 09:15:50 -552.621225 24.504400
BFGS: 8 09:15:50 -553.931921 26.081192
BFGS: 9 09:15:50 -554.916573 15.051921
BFGS: 10 09:15:51 -557.664161 10.924238
BFGS: 11 09:15:51 -560.289302 16.943224
BFGS: 12 09:15:51 -560.007809 17.390741
BFGS: 13 09:15:51 -557.208553 22.144778
BFGS: 14 09:15:52 -559.195067 12.341579
BFGS: 15 09:15:52 -557.600082 14.459704
BFGS: 16 09:15:52 -561.248481 15.638179
BFGS: 17 09:15:52 -564.273445 12.131314
BFGS: 18 09:15:53 -561.056131 25.734177
BFGS: 19 09:15:53 -567.298253 5.112638
BFGS: 20 09:15:54 -568.253813 13.884185
BFGS: 21 09:15:54 -571.719810 5.295983
BFGS: 22 09:15:55 -575.526142 5.388399
BFGS: 23 09:15:55 -578.672924 9.378170
BFGS: 24 09:15:55 -581.907930 11.704025
BFGS: 25 09:15:56 -585.765777 13.144134
BFGS: 26 09:15:56 -590.079228 13.007359
BFGS: 27 09:15:56 -594.994439 13.368084
BFGS: 28 09:15:57 -600.200020 14.014179
BFGS: 29 09:15:58 -605.643776 15.241089
BFGS: 30 09:15:58 -609.671543 15.939276
BFGS: 31 09:15:59 -614.680906 16.576569
BFGS: 32 09:15:59 -619.219672 17.044649
BFGS: 33 09:16:00 -625.866749 18.014352
BFGS: 34 09:16:00 -632.924872 18.229322
BFGS: 35 09:16:01 -639.817637 23.660114
BFGS: 36 09:16:01 -646.864574 28.627089
BFGS: 37 09:16:01 -653.905260 29.787001
BFGS: 38 09:16:01 -660.752729 27.358141
BFGS: 39 09:16:02 -668.130522 24.285181
BFGS: 40 09:16:02 -677.121521 21.715711
BFGS: 41 09:16:02 -687.877647 17.981697
BFGS: 42 09:16:02 -698.131531 16.901525
BFGS: 43 09:16:03 -712.332608 17.333731
BFGS: 44 09:16:03 -735.346523 18.209222
BFGS: 45 09:16:04 -752.236804 19.504216
BFGS: 46 09:16:04 -779.210830 15.522484
BFGS: 47 09:16:04 -810.709915 16.517318
BFGS: 48 09:16:05 -829.420205 15.204805
BFGS: 49 09:16:05 -845.655678 22.099646
BFGS: 50 09:16:06 -861.143872 21.301670
BFGS: 51 09:16:06 -875.274330 19.886533
BFGS: 52 09:16:06 -886.404855 13.103068
BFGS: 53 09:16:07 -895.426858 13.071329
BFGS: 54 09:16:07 -903.567114 13.276450
BFGS: 55 09:16:08 -911.222676 12.822841
BFGS: 56 09:16:08 -920.178478 14.342368
BFGS: 57 09:16:08 -929.427645 16.553996
BFGS: 58 09:16:09 -937.653595 21.772446
BFGS: 59 09:16:09 -950.530717 21.696903
BFGS: 60 09:16:09 -962.774267 24.569380
BFGS: 61 09:16:09 -986.390925 28.987003
BFGS: 62 09:16:09 -1006.462558 31.162134
BFGS: 63 09:16:10 -1021.181747 30.211052
BFGS: 64 09:16:10 -1037.375570 27.525008
BFGS: 65 09:16:11 -1051.657473 29.248942
BFGS: 66 09:16:11 -1064.547177 29.936496
BFGS: 67 09:16:11 -1081.050821 39.469769
BFGS: 68 09:16:11 -1096.465555 36.469155
BFGS: 69 09:16:12 -1111.153846 37.993200
BFGS: 70 09:16:12 -1121.208458 44.766780
BFGS: 71 09:16:13 -1136.931699 28.531404
BFGS: 72 09:16:13 -1155.608256 28.806249
BFGS: 73 09:16:14 -1173.052535 34.620253
BFGS: 74 09:16:15 -1181.773485 56.381434
BFGS: 75 09:16:15 -1192.654488 32.110012
BFGS: 76 09:16:15 -1198.512984 24.860836
BFGS: 77 09:16:16 -1204.143031 23.953171
BFGS: 78 09:16:16 -1214.701814 20.867992
BFGS: 79 09:16:16 -1222.676999 22.609438
BFGS: 80 09:16:17 -1230.065910 41.406448
BFGS: 81 09:16:17 -1232.600956 32.506258
BFGS: 82 09:16:17 -1239.641271 26.298660
BFGS: 83 09:16:17 -1243.671141 20.132674
BFGS: 84 09:16:18 -1248.037129 10.923630
BFGS: 85 09:16:18 -1252.289338 13.150594
BFGS: 86 09:16:19 -1256.833495 15.595654
BFGS: 87 09:16:19 -1263.944570 23.923899
BFGS: 88 09:16:20 -1273.936406 26.384138
BFGS: 89 09:16:20 -1282.671198 35.053125
BFGS: 90 09:16:20 -1298.031088 29.584773
BFGS: 91 09:16:21 -1308.257354 28.983669
BFGS: 92 09:16:21 -1318.992134 34.181347
BFGS: 93 09:16:21 -1328.273453 34.563962
BFGS: 94 09:16:21 -1335.894044 28.251287
BFGS: 95 09:16:22 -1344.216025 33.418263
BFGS: 96 09:16:22 -1350.502527 30.913159
BFGS: 97 09:16:22 -1355.857021 25.828091
BFGS: 98 09:16:23 -1360.760633 23.354861
BFGS: 99 09:16:23 -1366.875260 26.721550
BFGS: 100 09:16:23 -1373.311863 24.919954
BFGS: 101 09:16:23 -1378.645717 26.841477
BFGS: 102 09:16:23 -1383.459347 33.791489
BFGS: 103 09:16:24 -1387.858931 39.295262
BFGS: 104 09:16:24 -1392.357960 46.241740
BFGS: 105 09:16:24 -1398.876471 54.350012
BFGS: 106 09:16:25 -1405.427809 63.629261
BFGS: 107 09:16:25 -1412.456957 77.747622
BFGS: 108 09:16:25 -1418.749305 88.330033
BFGS: 109 09:16:25 -1424.918154 87.644305
BFGS: 110 09:16:25 -1433.216030 86.027667
BFGS: 111 09:16:25 -1441.953931 55.037442
BFGS: 112 09:16:25 -1444.548073 68.437593
BFGS: 113 09:16:25 -1459.133745 46.462071
BFGS: 114 09:16:25 -1466.587230 37.329794
BFGS: 115 09:16:25 -1471.383630 33.884343
BFGS: 116 09:16:26 -1476.265599 31.992231
BFGS: 117 09:16:26 -1480.656483 32.450340
BFGS: 118 09:16:26 -1484.874290 33.467155
BFGS: 119 09:16:26 -1488.723831 34.720711
BFGS: 120 09:16:26 -1492.179222 36.656958
BFGS: 121 09:16:26 -1495.497738 38.893276
BFGS: 122 09:16:26 -1499.228725 41.133720
BFGS: 123 09:16:26 -1503.746436 43.030872
BFGS: 124 09:16:27 -1508.017425 45.970815
BFGS: 125 09:16:27 -1511.595802 47.191342
BFGS: 126 09:16:27 -1515.197792 47.364164
BFGS: 127 09:16:27 -1518.685616 47.290327
BFGS: 128 09:16:27 -1522.228418 46.974023
BFGS: 129 09:16:27 -1525.705977 46.659384
BFGS: 130 09:16:27 -1529.748789 45.852677
BFGS: 131 09:16:27 -1532.895342 45.383515
BFGS: 132 09:16:28 -1536.863873 43.757588
BFGS: 133 09:16:28 -1540.809854 41.186684
BFGS: 134 09:16:28 -1545.166971 37.929474
BFGS: 135 09:16:28 -1549.605113 34.466454
BFGS: 136 09:16:28 -1553.983401 31.248709
BFGS: 137 09:16:28 -1557.748475 28.586552
BFGS: 138 09:16:28 -1561.094030 26.185848
BFGS: 139 09:16:29 -1563.943756 24.611999
BFGS: 140 09:16:29 -1566.570699 24.621185
BFGS: 141 09:16:29 -1568.923628 24.552401
BFGS: 142 09:16:29 -1571.196527 24.314741
BFGS: 143 09:16:29 -1573.397630 23.893550
BFGS: 144 09:16:29 -1575.637893 23.250871
BFGS: 145 09:16:30 -1577.931158 22.776415
BFGS: 146 09:16:30 -1580.384992 22.318266
BFGS: 147 09:16:30 -1583.010903 22.309147
BFGS: 148 09:16:30 -1585.912687 21.173174
BFGS: 149 09:16:30 -1589.207816 20.670847
BFGS: 150 09:16:31 -1592.823964 19.004443
BFGS: 151 09:16:31 -1597.277717 17.152561
BFGS: 152 09:16:31 -1601.731823 15.775590
BFGS: 153 09:16:31 -1606.193850 15.389397
BFGS: 154 09:16:32 -1609.871101 16.439797
BFGS: 155 09:16:32 -1613.135731 17.273683
BFGS: 156 09:16:32 -1615.642738 18.311049
BFGS: 157 09:16:33 -1617.908823 17.873898
BFGS: 158 09:16:33 -1619.606557 17.274416
BFGS: 159 09:16:33 -1621.333347 18.564319
BFGS: 160 09:16:33 -1623.023986 19.047464
BFGS: 161 09:16:33 -1624.768747 19.167330
BFGS: 162 09:16:34 -1626.613710 21.609513
BFGS: 163 09:16:34 -1628.521275 24.048057
BFGS: 164 09:16:34 -1630.453111 26.069588
BFGS: 165 09:16:34 -1632.314684 26.926626
BFGS: 166 09:16:34 -1634.022304 29.342685
BFGS: 167 09:16:35 -1635.794965 32.543666
BFGS: 168 09:16:35 -1638.414758 33.953140
BFGS: 169 09:16:35 -1641.556506 33.476328
BFGS: 170 09:16:35 -1644.651244 32.470370
BFGS: 171 09:16:35 -1647.918187 30.244082
BFGS: 172 09:16:36 -1651.012063 28.148548
BFGS: 173 09:16:36 -1653.923450 25.587818
BFGS: 174 09:16:36 -1656.994730 22.839311
BFGS: 175 09:16:36 -1659.595118 21.515010
BFGS: 176 09:16:36 -1662.410105 19.648087
BFGS: 177 09:16:37 -1664.816897 18.256426
BFGS: 178 09:16:37 -1667.392186 16.257612
BFGS: 179 09:16:37 -1669.704544 14.596503
BFGS: 180 09:16:37 -1672.084389 12.412197
BFGS: 181 09:16:37 -1674.254971 11.085000
BFGS: 182 09:16:37 -1676.418896 9.616868
BFGS: 183 09:16:37 -1678.250440 9.032982
BFGS: 184 09:16:37 -1679.722958 11.640961
BFGS: 185 09:16:38 -1680.391058 9.106868
BFGS: 186 09:16:38 -1681.227997 6.151046
BFGS: 187 09:16:38 -1681.912298 7.662311
BFGS: 188 09:16:38 -1682.471322 9.736234
BFGS: 189 09:16:38 -1683.020058 9.016191
BFGS: 190 09:16:38 -1683.425919 7.913249
BFGS: 191 09:16:38 -1683.737366 6.901618
BFGS: 192 09:16:38 -1684.124385 5.158060
BFGS: 193 09:16:39 -1684.425304 5.318484
BFGS: 194 09:16:39 -1684.714700 5.508189
BFGS: 195 09:16:39 -1684.989812 5.887110
BFGS: 196 09:16:39 -1685.275338 6.611440
BFGS: 197 09:16:39 -1685.577258 7.452325
BFGS: 198 09:16:39 -1685.876505 8.366138
BFGS: 199 09:16:40 -1686.180808 9.542973
BFGS: 200 09:16:40 -1686.483692 10.758194
BFGS: 201 09:16:40 -1686.782514 11.994437
BFGS: 202 09:16:40 -1687.073620 13.243152
BFGS: 203 09:16:40 -1687.357274 14.680561
BFGS: 204 09:16:40 -1687.632077 16.646663
BFGS: 205 09:16:40 -1687.901341 18.514232
BFGS: 206 09:16:40 -1688.162369 20.545730
BFGS: 207 09:16:40 -1688.425379 22.185598
BFGS: 208 09:16:40 -1688.700142 23.818851
BFGS: 209 09:16:40 -1688.986024 25.568404
BFGS: 210 09:16:40 -1689.151461 26.749099
BFGS: 211 09:16:40 -1689.383881 26.945021
BFGS: 212 09:16:41 -1689.562175 27.513019
BFGS: 213 09:16:41 -1689.775329 27.452741
BFGS: 214 09:16:41 -1689.994185 27.569238
BFGS: 215 09:16:41 -1690.200911 27.603093
BFGS: 216 09:16:41 -1690.412978 27.725789
BFGS: 217 09:16:41 -1690.610379 27.779194
BFGS: 218 09:16:41 -1690.817639 27.874306
BFGS: 219 09:16:41 -1691.018487 27.845937
BFGS: 220 09:16:41 -1691.230030 27.862325
BFGS: 221 09:16:42 -1691.434131 27.773834
BFGS: 222 09:16:42 -1691.652362 27.731834
BFGS: 223 09:16:42 -1691.860906 27.572819
BFGS: 224 09:16:42 -1692.083921 27.489252
BFGS: 225 09:16:42 -1692.295698 27.270524
BFGS: 226 09:16:42 -1692.521360 27.148939
BFGS: 227 09:16:42 -1692.737371 26.902458
BFGS: 228 09:16:42 -1692.964631 26.732316
BFGS: 229 09:16:42 -1693.184296 26.464203
BFGS: 230 09:16:42 -1693.412229 26.259594
BFGS: 231 09:16:43 -1693.633163 25.970090
BFGS: 232 09:16:43 -1693.860506 25.743749
BFGS: 233 09:16:43 -1694.081870 25.440377
BFGS: 234 09:16:43 -1694.306468 25.198255
BFGS: 235 09:16:43 -1694.526720 24.891541
BFGS: 236 09:16:43 -1694.750109 24.638103
BFGS: 237 09:16:43 -1694.968626 24.323522
BFGS: 238 09:16:43 -1695.189734 24.067532
BFGS: 239 09:16:43 -1695.405762 23.747901
BFGS: 240 09:16:43 -1695.624326 23.494656
BFGS: 241 09:16:43 -1695.837808 23.173891
BFGS: 242 09:16:44 -1696.052240 22.913710
BFGS: 243 09:16:44 -1696.264092 22.610801
BFGS: 244 09:16:44 -1696.477547 22.356028
BFGS: 245 09:16:44 -1696.687989 22.056649
BFGS: 246 09:16:44 -1696.900164 21.807145
BFGS: 247 09:16:44 -1697.109810 21.515742
BFGS: 248 09:16:44 -1697.321162 21.268542
BFGS: 249 09:16:44 -1697.530896 20.988584
BFGS: 250 09:16:44 -1697.742056 20.737258
BFGS: 251 09:16:44 -1697.952599 20.464970
BFGS: 252 09:16:44 -1698.165286 20.207684
BFGS: 253 09:16:45 -1698.380142 19.944421
BFGS: 254 09:16:45 -1698.595126 19.670119
BFGS: 255 09:16:45 -1698.811177 19.398327
BFGS: 256 09:16:45 -1699.028312 19.119544
BFGS: 257 09:16:45 -1699.245759 18.836857
BFGS: 258 09:16:45 -1699.464180 18.548786
BFGS: 259 09:16:45 -1699.684969 18.261310
BFGS: 260 09:16:45 -1699.905366 17.957148
BFGS: 261 09:16:45 -1700.128617 17.665941
BFGS: 262 09:16:45 -1700.352409 17.341902
BFGS: 263 09:16:45 -1700.578095 17.035579
BFGS: 264 09:16:45 -1700.804471 16.690044
BFGS: 265 09:16:45 -1701.031982 16.367624
BFGS: 266 09:16:46 -1701.259929 16.002932
BFGS: 267 09:16:46 -1701.489200 15.675382
BFGS: 268 09:16:46 -1701.716956 15.282965
BFGS: 269 09:16:46 -1701.947222 14.974953
BFGS: 270 09:16:46 -1702.172214 14.526294
BFGS: 271 09:16:46 -1702.402235 14.287608
BFGS: 272 09:16:46 -1702.622818 13.786893
BFGS: 273 09:16:46 -1702.851245 13.617409
BFGS: 274 09:16:46 -1703.068803 13.128823
BFGS: 275 09:16:46 -1703.292612 12.941314
BFGS: 276 09:16:46 -1703.508946 12.548276
BFGS: 277 09:16:46 -1703.727399 12.367780
BFGS: 278 09:16:47 -1703.940733 12.439285
BFGS: 279 09:16:47 -1704.153658 12.529209
BFGS: 280 09:16:47 -1704.361943 12.624889
BFGS: 281 09:16:47 -1704.568414 12.730602
BFGS: 282 09:16:47 -1704.771018 12.837979
BFGS: 283 09:16:47 -1704.971229 12.939383
BFGS: 284 09:16:47 -1705.166616 13.053617
BFGS: 285 09:16:48 -1705.361062 13.173108
BFGS: 286 09:16:48 -1705.551828 13.284120
BFGS: 287 09:16:48 -1705.741142 13.399883
BFGS: 288 09:16:48 -1705.927428 13.502187
BFGS: 289 09:16:48 -1706.112194 13.612618
BFGS: 290 09:16:48 -1706.295730 13.713549
BFGS: 291 09:16:48 -1706.477211 13.817795
BFGS: 292 09:16:48 -1706.659041 13.908428
BFGS: 293 09:16:48 -1706.838965 14.005434
BFGS: 294 09:16:48 -1707.018571 14.091195
BFGS: 295 09:16:49 -1707.199265 14.177851
BFGS: 296 09:16:49 -1707.380125 14.244237
BFGS: 297 09:16:49 -1707.562131 14.377524
BFGS: 298 09:16:49 -1707.744811 14.614555
BFGS: 299 09:16:49 -1707.929804 14.772675
BFGS: 300 09:16:49 -1708.115387 14.974692
BFGS: 301 09:16:49 -1708.302667 15.119005
BFGS: 302 09:16:49 -1708.493450 15.282629
BFGS: 303 09:16:49 -1708.687886 15.421975
BFGS: 304 09:16:49 -1708.885874 15.547674
BFGS: 305 09:16:49 -1709.088909 15.675841
BFGS: 306 09:16:50 -1709.295179 15.760998
BFGS: 307 09:16:50 -1709.508516 15.875435
BFGS: 308 09:16:50 -1709.723586 15.923706
BFGS: 309 09:16:50 -1709.946310 16.000929
BFGS: 310 09:16:50 -1710.170298 16.044430
BFGS: 311 09:16:50 -1710.410258 16.110850
BFGS: 312 09:16:50 -1710.658858 16.165581
BFGS: 313 09:16:50 -1710.948848 16.221257
BFGS: 314 09:16:50 -1711.244611 16.319883
BFGS: 315 09:16:50 -1711.486731 16.418932
BFGS: 316 09:16:50 -1711.841576 16.402772
BFGS: 317 09:16:50 -1712.268318 16.590217
BFGS: 318 09:16:51 -1712.789002 16.538187
BFGS: 319 09:16:51 -1713.466833 16.866425
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BFGS: 2091 09:21:14 -3096.242711 21.243923
BFGS: 2092 09:21:14 -3096.809343 23.300516
BFGS: 2093 09:21:14 -3097.359683 25.120404
BFGS: 2094 09:21:14 -3097.584537 29.709504
BFGS: 2095 09:21:14 -3097.703535 24.693612
BFGS: 2096 09:21:14 -3097.852310 26.030092
BFGS: 2097 09:21:15 -3097.899341 28.013975
BFGS: 2098 09:21:15 -3097.928535 28.768505
BFGS: 2099 09:21:15 -3097.956919 28.049105
BFGS: 2100 09:21:15 -3097.967992 27.927979
BFGS: 2101 09:21:15 -3097.973816 28.410201
BFGS: 2102 09:21:15 -3097.976165 28.391382
BFGS: 2103 09:21:15 -3097.977726 28.357694
BFGS: 2104 09:21:16 -3097.978344 28.342308
BFGS: 2105 09:21:16 -3097.978727 28.351029
BFGS: 2106 09:21:16 -3097.978903 28.337602
BFGS: 2107 09:21:16 -3097.978990 28.337097
BFGS: 2108 09:21:16 -3097.979028 28.334278
BFGS: 2109 09:21:16 -3097.979050 28.331284
BFGS: 2110 09:21:16 -3097.979058 28.331693
BFGS: 2111 09:21:16 -3097.979065 28.332369
BFGS: 2112 09:21:17 -3097.979067 28.331480
BFGS: 2113 09:21:17 -3097.979068 28.331490
BFGS: 2114 09:21:17 -3097.979068 28.330678
BFGS: 2115 09:21:17 -3097.979069 28.330137
BFGS: 2116 09:21:17 -3097.979069 28.330116
BFGS: 2117 09:21:17 -3097.979069 28.330558
BFGS: 2118 09:21:17 -3097.979069 28.330950
BFGS: 2119 09:21:18 -3097.979070 28.332158
BFGS: 2120 09:21:18 -3097.979072 28.333861
BFGS: 2121 09:21:18 -3097.979079 28.337227
BFGS: 2122 09:21:18 -3097.979095 28.342480
BFGS: 2123 09:21:18 -3097.979137 28.351760
BFGS: 2124 09:21:18 -3097.979245 28.366641
BFGS: 2125 09:21:18 -3097.979529 28.391910
BFGS: 2126 09:21:18 -3097.980270 28.432718
BFGS: 2127 09:21:18 -3097.982210 28.500720
BFGS: 2128 09:21:19 -3097.987281 28.610476
BFGS: 2129 09:21:19 -3098.000585 28.790664
BFGS: 2130 09:21:19 -3098.035491 29.078555
BFGS: 2131 09:21:19 -3098.127364 29.537808
BFGS: 2132 09:21:19 -3098.369257 30.233175
BFGS: 2133 09:21:19 -3099.003644 31.181681
BFGS: 2134 09:21:19 -3100.032010 31.627322
BFGS: 2135 09:21:20 -3101.392312 31.385254
BFGS: 2136 09:21:20 -3103.103131 30.526980
BFGS: 2137 09:21:20 -3105.144705 29.098480
BFGS: 2138 09:21:20 -3107.509646 27.114134
BFGS: 2139 09:21:20 -3110.144798 25.429486
BFGS: 2140 09:21:20 -3112.943559 23.196368
BFGS: 2141 09:21:20 -3115.874108 20.263839
BFGS: 2142 09:21:20 -3118.592710 17.266055
BFGS: 2143 09:21:21 -3121.753300 13.175779
BFGS: 2144 09:21:21 -3123.073676 12.518632
BFGS: 2145 09:21:21 -3125.160050 12.991766
BFGS: 2146 09:21:21 -3125.895288 12.919793
BFGS: 2147 09:21:21 -3126.280313 13.028436
BFGS: 2148 09:21:21 -3126.891947 13.160747
BFGS: 2149 09:21:21 -3126.980286 13.127046
BFGS: 2150 09:21:21 -3127.058573 13.060094
BFGS: 2151 09:21:22 -3127.095656 13.180865
BFGS: 2152 09:21:22 -3127.118166 13.453337
BFGS: 2153 09:21:22 -3127.127654 13.507971
BFGS: 2154 09:21:22 -3127.136607 13.680524
BFGS: 2155 09:21:22 -3127.138559 13.787505
BFGS: 2156 09:21:22 -3127.140395 13.965188
BFGS: 2157 09:21:22 -3127.141023 14.094393
BFGS: 2158 09:21:22 -3127.141414 14.225583
BFGS: 2159 09:21:23 -3127.141530 14.255919
BFGS: 2160 09:21:23 -3127.141618 14.288347
BFGS: 2161 09:21:23 -3127.141629 14.284029
BFGS: 2162 09:21:23 -3127.141647 14.271275
BFGS: 2163 09:21:23 -3127.141668 14.260450
BFGS: 2164 09:21:23 -3127.141708 14.246237
BFGS: 2165 09:21:23 -3127.141781 14.231140
BFGS: 2166 09:21:23 -3127.141931 14.211162
BFGS: 2167 09:21:24 -3127.142259 14.186958
BFGS: 2168 09:21:24 -3127.143024 14.152559
BFGS: 2169 09:21:24 -3127.144873 14.105835
BFGS: 2170 09:21:24 -3127.149467 14.035901
BFGS: 2171 09:21:24 -3127.161066 13.935075
BFGS: 2172 09:21:24 -3127.190626 13.782456
BFGS: 2173 09:21:24 -3127.266314 13.558770
BFGS: 2174 09:21:24 -3127.460227 13.254662
BFGS: 2175 09:21:25 -3127.955159 13.278823
BFGS: 2176 09:21:25 -3128.788317 13.322488
BFGS: 2177 09:21:25 -3129.668025 13.359426
BFGS: 2178 09:21:25 -3130.579475 13.395700
BFGS: 2179 09:21:25 -3131.507341 13.424919
BFGS: 2180 09:21:25 -3132.426179 13.458751
BFGS: 2181 09:21:25 -3133.339703 13.490559
BFGS: 2182 09:21:25 -3134.399504 13.514209
BFGS: 2183 09:21:26 -3135.612407 13.521132
BFGS: 2184 09:21:26 -3137.021418 13.520121
BFGS: 2185 09:21:26 -3138.635576 13.494589
BFGS: 2186 09:21:26 -3140.475038 13.447599
BFGS: 2187 09:21:26 -3142.506273 13.393560
BFGS: 2188 09:21:26 -3144.761129 13.322870
BFGS: 2189 09:21:26 -3147.288253 13.248110
BFGS: 2190 09:21:27 -3150.143239 13.169487
BFGS: 2191 09:21:27 -3153.366919 13.095674
BFGS: 2192 09:21:27 -3156.970114 13.024238
BFGS: 2193 09:21:27 -3160.907083 13.662198
BFGS: 2194 09:21:27 -3165.034877 14.528839
BFGS: 2195 09:21:27 -3169.099370 15.172362
BFGS: 2196 09:21:27 -3172.757941 15.535216
BFGS: 2197 09:21:27 -3175.804880 15.643465
BFGS: 2198 09:21:28 -3178.296450 15.525321
BFGS: 2199 09:21:28 -3180.467278 15.304162
BFGS: 2200 09:21:28 -3182.299157 14.952774
BFGS: 2201 09:21:28 -3184.025450 14.625973
BFGS: 2202 09:21:28 -3185.484251 14.157365
BFGS: 2203 09:21:28 -3186.895423 13.723362
BFGS: 2204 09:21:28 -3188.153276 13.645375
BFGS: 2205 09:21:29 -3189.352074 14.121565
BFGS: 2206 09:21:29 -3190.447610 14.792480
BFGS: 2207 09:21:29 -3191.504214 15.058743
BFGS: 2208 09:21:29 -3192.471737 15.576234
BFGS: 2209 09:21:29 -3193.405277 15.866171
BFGS: 2210 09:21:29 -3194.270353 16.077269
BFGS: 2211 09:21:29 -3195.102706 16.274164
BFGS: 2212 09:21:29 -3195.879621 16.252258
BFGS: 2213 09:21:30 -3196.633935 16.199192
BFGS: 2214 09:21:30 -3197.348183 15.987540
BFGS: 2215 09:21:30 -3198.057022 15.610864
BFGS: 2216 09:21:30 -3198.750708 15.162482
BFGS: 2217 09:21:30 -3199.465227 14.487636
BFGS: 2218 09:21:30 -3200.190445 13.772900
BFGS: 2219 09:21:30 -3200.924300 12.989980
BFGS: 2220 09:21:31 -3201.687300 12.242122
BFGS: 2221 09:21:31 -3202.495472 11.367147
BFGS: 2222 09:21:31 -3203.366218 10.495439
BFGS: 2223 09:21:31 -3204.323737 9.504075
BFGS: 2224 09:21:31 -3205.399643 8.511148
BFGS: 2225 09:21:31 -3206.660434 7.508100
BFGS: 2226 09:21:31 -3208.204234 8.573619
BFGS: 2227 09:21:31 -3210.116017 11.522370
BFGS: 2228 09:21:32 -3212.603595 16.666401
BFGS: 2229 09:21:32 -3215.928545 23.219328
BFGS: 2230 09:21:32 -3220.492319 29.866860
BFGS: 2231 09:21:32 -3226.085637 36.600794
BFGS: 2232 09:21:32 -3232.324384 37.463190
BFGS: 2233 09:21:32 -3237.635764 35.728797
BFGS: 2234 09:21:32 -3241.446500 28.441094
BFGS: 2235 09:21:33 -3244.346111 27.902720
BFGS: 2236 09:21:33 -3246.982132 26.880033
BFGS: 2237 09:21:33 -3249.513644 26.558875
BFGS: 2238 09:21:33 -3251.939001 26.834464
BFGS: 2239 09:21:33 -3254.187597 27.101262
BFGS: 2240 09:21:33 -3256.370267 27.778494
BFGS: 2241 09:21:33 -3258.414764 27.911285
BFGS: 2242 09:21:34 -3260.406466 28.278341
BFGS: 2243 09:21:34 -3262.284590 28.096145
BFGS: 2244 09:21:34 -3264.072987 27.779566
BFGS: 2245 09:21:34 -3265.762049 27.373021
BFGS: 2246 09:21:34 -3267.325874 26.540100
BFGS: 2247 09:21:34 -3268.792266 26.220910
BFGS: 2248 09:21:34 -3270.153967 25.647011
BFGS: 2249 09:21:35 -3271.418739 25.354310
BFGS: 2250 09:21:35 -3272.637845 25.755324
BFGS: 2251 09:21:35 -3273.775024 24.732191
BFGS: 2252 09:21:35 -3274.944673 28.774659
BFGS: 2253 09:21:35 -3276.176090 26.796076
BFGS: 2254 09:21:35 -3277.171876 34.214572
BFGS: 2255 09:21:35 -3278.396400 30.783085
BFGS: 2256 09:21:35 -3279.161304 29.078030
BFGS: 2257 09:21:36 -3279.765995 28.349539
BFGS: 2258 09:21:36 -3280.411701 24.828711
BFGS: 2259 09:21:36 -3281.033128 24.643389
BFGS: 2260 09:21:36 -3281.798044 22.956464
BFGS: 2261 09:21:36 -3282.521950 24.774488
BFGS: 2262 09:21:36 -3283.295224 23.684490
BFGS: 2263 09:21:36 -3283.916885 27.509622
BFGS: 2264 09:21:37 -3284.435914 25.846412
BFGS: 2265 09:21:37 -3284.975646 29.327643
BFGS: 2266 09:21:37 -3285.484387 29.357499
BFGS: 2267 09:21:37 -3285.898899 29.618896
BFGS: 2268 09:21:37 -3286.227080 28.277272
BFGS: 2269 09:21:37 -3286.426867 27.245184
BFGS: 2270 09:21:37 -3286.549582 28.236350
BFGS: 2271 09:21:38 -3286.618579 26.949294
BFGS: 2272 09:21:38 -3286.657374 29.408344
BFGS: 2273 09:21:38 -3286.676574 29.749362
BFGS: 2274 09:21:38 -3286.686947 30.409995
BFGS: 2275 09:21:38 -3286.689974 30.505836
BFGS: 2276 09:21:38 -3286.694650 30.749350
BFGS: 2277 09:21:38 -3286.696987 30.827634
BFGS: 2278 09:21:39 -3286.703915 30.954935
BFGS: 2279 09:21:39 -3286.714503 31.096470
BFGS: 2280 09:21:39 -3286.739464 31.212883
BFGS: 2281 09:21:39 -3286.792023 31.379999
BFGS: 2282 09:21:39 -3286.914160 31.380060
BFGS: 2283 09:21:39 -3287.192040 31.180669
BFGS: 2284 09:21:39 -3287.829790 30.099889
BFGS: 2285 09:21:40 -3289.199171 27.455213
BFGS: 2286 09:21:40 -3291.716525 21.778821
BFGS: 2287 09:21:40 -3294.900410 12.885474
BFGS: 2288 09:21:40 -3296.781908 7.209549
BFGS: 2289 09:21:40 -3297.263422 2.993615
BFGS: 2290 09:21:40 -3297.342545 1.700425
BFGS: 2291 09:21:40 -3297.348895 1.748350
BFGS: 2292 09:21:40 -3297.350341 1.766747
BFGS: 2293 09:21:41 -3297.350747 1.769564
BFGS: 2294 09:21:41 -3297.351001 1.764104
BFGS: 2295 09:21:41 -3297.351146 1.756777
BFGS: 2296 09:21:41 -3297.351249 1.746729
BFGS: 2297 09:21:41 -3297.351296 1.743388
BFGS: 2298 09:21:41 -3297.351344 1.738165
BFGS: 2299 09:21:41 -3297.351353 1.739199
BFGS: 2300 09:21:42 -3297.351374 1.742863
BFGS: 2301 09:21:42 -3297.351391 1.744911
BFGS: 2302 09:21:42 -3297.351460 1.750149
BFGS: 2303 09:21:42 -3297.351598 1.756321
BFGS: 2304 09:21:42 -3297.351979 1.765787
BFGS: 2305 09:21:42 -3297.352897 1.778470
BFGS: 2306 09:21:42 -3297.355228 1.793938
BFGS: 2307 09:21:43 -3297.360924 1.812548
BFGS: 2308 09:21:43 -3297.374754 1.817131
BFGS: 2309 09:21:43 -3297.406534 1.850004
BFGS: 2310 09:21:43 -3297.459678 2.613434
BFGS: 2311 09:21:43 -3297.519411 3.142093
BFGS: 2312 09:21:43 -3297.585235 3.490586
BFGS: 2313 09:21:43 -3297.655281 3.699487
BFGS: 2314 09:21:44 -3297.727968 3.796083
BFGS: 2315 09:21:44 -3297.801135 3.800151
BFGS: 2316 09:21:44 -3297.873815 3.724294
BFGS: 2317 09:21:44 -3297.944623 3.580272
BFGS: 2318 09:21:44 -3298.012316 3.378965
BFGS: 2319 09:21:44 -3298.075823 3.128102
BFGS: 2320 09:21:44 -3298.134060 2.835634
BFGS: 2321 09:21:45 -3298.186176 2.506370
BFGS: 2322 09:21:45 -3298.231401 2.143661
BFGS: 2323 09:21:45 -3298.269086 1.749922
BFGS: 2324 09:21:45 -3298.298511 1.328893
BFGS: 2325 09:21:45 -3298.319108 0.880094
BFGS: 2326 09:21:45 -3298.330261 0.391205
BFGS: 2327 09:21:45 -3298.332072 0.079973
BFGS: 2328 09:21:45 -3298.332110 0.055650
BFGS: 2329 09:21:46 -3298.332148 0.006153
BFGS: 2330 09:21:46 -3298.332148 0.002114
BFGS: 2331 09:21:46 -3298.332148 0.001016
BFGS: 2332 09:21:46 -3298.332148 0.000322
BFGS: 2333 09:21:46 -3298.332148 0.000109
BFGS: 2334 09:21:46 -3298.332148 0.000035
BFGS: 2335 09:21:46 -3298.332148 0.000016
BFGS: 2336 09:21:47 -3298.332148 0.000010
BFGS: 2337 09:21:47 -3298.332148 0.000004
BFGS: 2338 09:21:47 -3298.332148 0.000003
BFGS: 2339 09:21:47 -3298.332148 0.000001
BFGS: 2340 09:21:47 -3298.332148 0.000001
BFGS: 2341 09:21:47 -3298.332148 0.000000
BFGS: 2342 09:21:47 -3298.332148 0.000000
BFGS: 2343 09:21:48 -3298.332148 0.000000
BFGS: 2344 09:21:48 -3298.332148 0.000000
BFGS: 2345 09:21:48 -3298.332148 0.000000
BFGS: 2346 09:21:48 -3298.332148 0.000000
BFGS: 2347 09:21:48 -3298.332148 0.000000
BFGS: 2348 09:21:48 -3298.332148 0.000000
BFGS: 2349 09:21:48 -3298.332148 0.000000
Minimization converged after 2349 steps.
Maximum force component: 2.575324340651879e-08 eV/Angstrom
Maximum stress component: 1.8625852652062593e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P']
basis = [[0.18632614 0.25 0.25300726]
[0.31367386 0.75 0.75300726]
[0.81367386 0.75 0.74699274]
[0.68632614 0.25 0.24699274]
[0.24691439 0.25 0.99675044]
[0.25308561 0.75 0.49675044]
[0.75308561 0.75 0.00324956]
[0.74691439 0.25 0.50324956]
[0.78764726 0.02073489 0.55624816]
[0.71235274 0.97926511 0.05624816]
[0.21235274 0.52073489 0.44375184]
[0.28764726 0.47926511 0.94375184]
[0.21235274 0.97926511 0.44375184]
[0.28764726 0.02073489 0.94375184]
[0.78764726 0.47926511 0.55624816]
[0.71235274 0.52073489 0.05624816]
[0.73616709 0.97804106 0.74630731]
[0.76383291 0.02195894 0.24630731]
[0.26383291 0.47804106 0.25369269]
[0.23616709 0.52195894 0.75369269]
[0.26383291 0.02195894 0.25369269]
[0.23616709 0.97804106 0.75369269]
[0.73616709 0.52195894 0.74630731]
[0.76383291 0.47804106 0.24630731]
[0.23246148 0.25 0.44520533]
[0.26753852 0.75 0.94520533]
[0.76753852 0.75 0.55479467]
[0.73246148 0.25 0.05479467]
[0.24995458 0.25 0.38685241]
[0.25004542 0.75 0.88685241]
[0.75004542 0.75 0.61314759]
[0.74995458 0.25 0.11314759]
[0.80248662 0.84592666 0.39701404]
[0.69751338 0.15407334 0.89701404]
[0.19751338 0.34592666 0.60298596]
[0.30248662 0.65407334 0.10298596]
[0.19751338 0.15407334 0.60298596]
[0.30248662 0.84592666 0.10298596]
[0.80248662 0.65407334 0.39701404]
[0.69751338 0.34592666 0.89701404]
[0.76469763 0.84610188 0.44010611]
[0.73530237 0.15389812 0.94010611]
[0.23530237 0.34610188 0.55989389]
[0.26469763 0.65389812 0.05989389]
[0.23530237 0.15389812 0.55989389]
[0.26469763 0.84610188 0.05989389]
[0.76469763 0.65389812 0.44010611]
[0.73530237 0.34610188 0.94010611]
[0.75587742 0.91356535 0.55439027]
[0.74412258 0.08643465 0.05439027]
[0.24412258 0.41356535 0.44560973]
[0.25587742 0.58643465 0.94560973]
[0.24412258 0.08643465 0.44560973]
[0.25587742 0.91356535 0.94560973]
[0.75587742 0.58643465 0.55439027]
[0.74412258 0.41356535 0.05439027]
[0.78287018 0.84243253 0.37531809]
[0.71712982 0.15756747 0.87531809]
[0.21712982 0.34243253 0.62468191]
[0.28287018 0.65756747 0.12468191]
[0.21712982 0.15756747 0.62468191]
[0.28287018 0.84243253 0.12468191]
[0.78287018 0.65756747 0.37531809]
[0.71712982 0.34243253 0.87531809]
[0.76526459 0.65452095 0.80475699]
[0.73473541 0.34547905 0.30475699]
[0.23473541 0.15452095 0.19524301]
[0.26526459 0.84547905 0.69524301]
[0.23473541 0.34547905 0.19524301]
[0.26526459 0.65452095 0.69524301]
[0.76526459 0.84547905 0.80475699]
[0.73473541 0.15452095 0.30475699]
[0.78177116 0.84517971 0.73997005]
[0.71822884 0.15482029 0.23997005]
[0.21822884 0.34517971 0.26002995]
[0.28177116 0.65482029 0.76002995]
[0.21822884 0.15482029 0.26002995]
[0.28177116 0.84517971 0.76002995]
[0.78177116 0.65482029 0.73997005]
[0.71822884 0.34517971 0.23997005]
[0.7648721 0.84578577 0.67090457]
[0.7351279 0.15421423 0.17090457]
[0.2351279 0.34578577 0.32909543]
[0.2648721 0.65421423 0.82909543]
[0.2351279 0.15421423 0.32909543]
[0.2648721 0.84578577 0.82909543]
[0.7648721 0.65421423 0.67090457]
[0.7351279 0.34578577 0.17090457]
[0.78248438 0.84316877 0.87276006]
[0.71751562 0.15683123 0.37276006]
[0.21751562 0.34316877 0.12723994]
[0.28248438 0.65683123 0.62723994]
[0.21751562 0.15683123 0.12723994]
[0.28248438 0.84316877 0.62723994]
[0.78248438 0.65683123 0.87276006]
[0.71751562 0.34316877 0.37276006]
[0.2784263 0.25 0.60089262]
[0.2215737 0.75 0.10089262]
[0.7215737 0.75 0.39910738]
[0.7784263 0.25 0.89910738]
[0.1914599 0.25 0.88147999]
[0.3085401 0.75 0.38147999]
[0.8085401 0.75 0.11852001]
[0.6914599 0.25 0.61852001]]
cellpar = Cell([[30.871102279059567, -7.09137553486134e-35, 0.0], [1.1877754261219678e-35, 3.1361967325375857, 0.0], [0.0, 0.0, 4.56331289108244]])
forces = [[-1.83163919e-09 -4.94804599e-29 -4.64728856e-09]
[ 1.83163919e-09 -3.95843679e-29 -4.64728856e-09]
[ 1.83163919e-09 -4.20744333e-45 4.64728856e-09]
[-1.83163919e-09 7.91687358e-29 4.64728856e-09]
[ 1.09971525e-09 -1.58337472e-28 -1.65187550e-11]
[-1.09971525e-09 2.52614687e-45 -1.65187550e-11]
[-1.09971525e-09 1.58337472e-28 1.65187550e-11]
[ 1.09971525e-09 1.13805058e-28 1.65187550e-11]
[ 1.15228290e-09 5.34019188e-09 2.57582928e-09]
[-1.15228290e-09 -5.34019188e-09 2.57582928e-09]
[-1.15228290e-09 5.34019188e-09 -2.57582928e-09]
[ 1.15228290e-09 -5.34019188e-09 -2.57582928e-09]
[-1.15228290e-09 -5.34019188e-09 -2.57582928e-09]
[ 1.15228290e-09 5.34019188e-09 -2.57582928e-09]
[ 1.15228290e-09 -5.34019188e-09 2.57582928e-09]
[-1.15228290e-09 5.34019188e-09 2.57582928e-09]
[ 3.72496403e-09 -4.69193270e-09 -1.57559709e-09]
[-3.72496403e-09 4.69193270e-09 -1.57559709e-09]
[-3.72496403e-09 -4.69193270e-09 1.57559709e-09]
[ 3.72496403e-09 4.69193270e-09 1.57559709e-09]
[-3.72496403e-09 4.69193270e-09 1.57559709e-09]
[ 3.72496403e-09 -4.69193270e-09 1.57559709e-09]
[ 3.72496403e-09 4.69193270e-09 -1.57559709e-09]
[-3.72496403e-09 -4.69193270e-09 -1.57559709e-09]
[-2.16426938e-09 1.58337472e-28 5.04372182e-09]
[ 2.16426938e-09 -4.97152540e-45 5.04372182e-09]
[ 2.16426938e-09 -3.95843679e-28 -5.04372182e-09]
[-2.16426938e-09 2.37506207e-28 -5.04372182e-09]
[-3.67380219e-09 9.30232646e-28 3.82441196e-09]
[ 3.67380219e-09 -3.16674943e-28 3.82441196e-09]
[ 3.67380219e-09 -6.33349886e-28 -3.82441196e-09]
[-3.67380219e-09 1.97921839e-29 -3.82441196e-09]
[ 2.83575519e-10 2.57532434e-08 1.76893893e-09]
[-2.83575519e-10 -2.57532434e-08 1.76893893e-09]
[-2.83575519e-10 2.57532434e-08 -1.76893893e-09]
[ 2.83575519e-10 -2.57532434e-08 -1.76893893e-09]
[-2.83575519e-10 -2.57532434e-08 -1.76893893e-09]
[ 2.83575519e-10 2.57532434e-08 -1.76893893e-09]
[ 2.83575519e-10 -2.57532434e-08 1.76893893e-09]
[-2.83575519e-10 2.57532434e-08 1.76893893e-09]
[ 2.16452084e-09 4.16199820e-09 -5.91327824e-09]
[-2.16452084e-09 -4.16199820e-09 -5.91327824e-09]
[-2.16452084e-09 4.16199820e-09 5.91327824e-09]
[ 2.16452084e-09 -4.16199820e-09 5.91327824e-09]
[-2.16452084e-09 -4.16199820e-09 5.91327824e-09]
[ 2.16452084e-09 4.16199820e-09 5.91327824e-09]
[ 2.16452084e-09 -4.16199820e-09 -5.91327824e-09]
[-2.16452084e-09 4.16199820e-09 -5.91327824e-09]
[-3.38826195e-09 -2.30559516e-09 6.63290368e-09]
[ 3.38826195e-09 2.30559516e-09 6.63290368e-09]
[ 3.38826195e-09 -2.30559516e-09 -6.63290368e-09]
[-3.38826195e-09 2.30559516e-09 -6.63290368e-09]
[ 3.38826195e-09 2.30559516e-09 -6.63290368e-09]
[-3.38826195e-09 -2.30559516e-09 -6.63290368e-09]
[-3.38826195e-09 2.30559516e-09 6.63290368e-09]
[ 3.38826195e-09 -2.30559516e-09 6.63290368e-09]
[-3.07449579e-09 -1.29832660e-09 -1.70507452e-09]
[ 3.07449579e-09 1.29832660e-09 -1.70507452e-09]
[ 3.07449579e-09 -1.29832660e-09 1.70507452e-09]
[-3.07449579e-09 1.29832660e-09 1.70507452e-09]
[ 3.07449579e-09 1.29832660e-09 1.70507452e-09]
[-3.07449579e-09 -1.29832660e-09 1.70507452e-09]
[-3.07449579e-09 1.29832660e-09 -1.70507452e-09]
[ 3.07449579e-09 -1.29832660e-09 -1.70507452e-09]
[-2.14953869e-10 1.83834779e-08 1.21722290e-09]
[ 2.14953869e-10 -1.83834779e-08 1.21722290e-09]
[ 2.14953869e-10 1.83834779e-08 -1.21722290e-09]
[-2.14953869e-10 -1.83834779e-08 -1.21722290e-09]
[ 2.14953869e-10 -1.83834779e-08 -1.21722290e-09]
[-2.14953869e-10 1.83834779e-08 -1.21722290e-09]
[-2.14953869e-10 -1.83834779e-08 1.21722290e-09]
[ 2.14953869e-10 1.83834779e-08 1.21722290e-09]
[-2.20560881e-09 1.72539002e-08 -7.06044845e-10]
[ 2.20560881e-09 -1.72539002e-08 -7.06044845e-10]
[ 2.20560881e-09 1.72539002e-08 7.06044845e-10]
[-2.20560881e-09 -1.72539002e-08 7.06044845e-10]
[ 2.20560881e-09 -1.72539002e-08 7.06044845e-10]
[-2.20560881e-09 1.72539002e-08 7.06044845e-10]
[-2.20560881e-09 -1.72539002e-08 -7.06044845e-10]
[ 2.20560881e-09 1.72539002e-08 -7.06044845e-10]
[-2.09569627e-09 1.89333905e-08 -1.48241532e-09]
[ 2.09569627e-09 -1.89333905e-08 -1.48241532e-09]
[ 2.09569627e-09 1.89333905e-08 1.48241532e-09]
[-2.09569627e-09 -1.89333905e-08 1.48241532e-09]
[ 2.09569627e-09 -1.89333905e-08 1.48241532e-09]
[-2.09569627e-09 1.89333905e-08 1.48241532e-09]
[-2.09569627e-09 -1.89333905e-08 -1.48241532e-09]
[ 2.09569627e-09 1.89333905e-08 -1.48241532e-09]
[ 1.81712320e-09 9.99505952e-10 -2.90267566e-10]
[-1.81712320e-09 -9.99505952e-10 -2.90267566e-10]
[-1.81712320e-09 9.99505952e-10 2.90267566e-10]
[ 1.81712320e-09 -9.99505952e-10 2.90267566e-10]
[-1.81712320e-09 -9.99505952e-10 2.90267566e-10]
[ 1.81712320e-09 9.99505952e-10 2.90267566e-10]
[ 1.81712320e-09 -9.99505952e-10 -2.90267566e-10]
[-1.81712320e-09 9.99505952e-10 -2.90267566e-10]
[-1.63071673e-09 3.74590601e-45 -1.69986490e-10]
[ 1.63071673e-09 -3.74590601e-45 -1.69986490e-10]
[ 1.63071673e-09 -3.74590601e-45 1.69986490e-10]
[-1.63071673e-09 3.74590601e-45 1.69986490e-10]
[ 9.59835573e-10 2.37506207e-28 -2.98988766e-09]
[-9.59835573e-10 -1.18753104e-28 -2.98988766e-09]
[-9.59835573e-10 1.58337472e-28 2.98988766e-09]
[ 9.59835573e-10 -2.20483041e-45 2.98988766e-09]]
stress = [ 5.78638870e-11 -1.86258527e-10 1.51570104e-11 0.00000000e+00
0.00000000e+00 -1.04292954e-30]
energy per atom = -31.714732193176033
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0