SLICES
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error happened when running your example
WARNING:tensorflow:From /work/zhud/miniconda/envs/fsdp/lib/python3.9/site-packages/tensorflow/python/util/deprecation.py:588: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version. Instructions for updating: experimental_relax_shapes is deprecated, use reduce_retracing instead Full Formula (In1 Cu1 P2 Se6) Reduced Formula: InCu(PSe3)2 abc : 6.427139 6.427140 23.432263 angles: 90.000000 90.000000 119.999999 pbc : True True True Sites (10)
SP a b c
0 In 0 0 0.850752
1 Cu 0.333334 0.666668 0.850752
2 P 0.666666 0.333332 0.802163
3 P 0.666666 0.333332 0.899341
4 Se 0.341033 0.348514 0.777139
5 Se 0.007482 0.658967 0.777139
6 Se 0.007482 0.348514 0.924365
7 Se 0.651486 0.658967 0.924365
8 Se 0.341033 0.992518 0.924365
9 Se 0.651486 0.992518 0.777139
Generated SLICES: In Cu P P Se Se Se Se Se Se 0 8 o-o 0 5 o-o 0 4 ooo 0 7 --o 0 9 --o 0 6 ooo 1 7 ooo 1 4 ooo 1 9 ooo 1 6 ooo 1 5 ooo 1 8 ooo 2 9 o-o 2 5 +oo 2 3 ooo 2 4 ooo 3 6 +oo 3 8 o-o 3 7 ooo
ERROR:root:Could not obtain the lattice basis from the cycle vectors!
Traceback (most recent call last):
File "/work/user/wuzh/zd/GIT-Mol/crystal-text-llm-main/slice_example.py", line 38, in
Could you please tell me why this happen? Thanks