nr_atoms int64 | atomic_types_z list | atomic_positions list | lattice_nsc list | lattice_origin list | lattice_vectors list | boundary_condition list | h_supercell string | s_supercell string | shift_vectors list |
|---|---|---|---|---|---|---|---|---|---|
64 | [5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,6,6,6,6,6,6,6(...TRUNCATED) | [[3.9532293,6.019824,7.24819145],[5.09607415,6.7333182,6.2244134],[3.77122935,3.9789163,3.06695225],(...TRUNCATED) | [
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[
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[
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[
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[
2,
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] | "UEsDBC0AAAAIAAAAIQCPDF4H//////////8LABQAaW5kaWNlcy5ucHkBABAAwABnAAAAAACajgQAAAAAAOzddZSV9d7/4ZlBulv(...TRUNCATED) | "UEsDBC0AAAAIAAAAIQCPDF4H//////////8LABQAaW5kaWNlcy5ucHkBABAAwABnAAAAAACajgQAAAAAAOzddZSV9d7/4ZlBulv(...TRUNCATED) | [[0,0,0],[-1,-1,-1],[0,-1,-1],[1,-1,-1],[-1,0,-1],[0,0,-1],[1,0,-1],[-1,1,-1],[0,1,-1],[1,1,-1],[-1,(...TRUNCATED) |
64 | [5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7(...TRUNCATED) | [[4.3017430044,0.7050465078,1.9941260484],[7.1302899666,7.8772291392,8.1520837446],[1.6315256724,4.8(...TRUNCATED) | [
3,
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3
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0,
0,
0
] | [
[
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[
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[
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] | [
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[
2,
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],
[
2,
2
]
] | "UEsDBC0AAAAIAAAAIQB9TIMf//////////8LABQAaW5kaWNlcy5ucHkBABAAgHc8AAAAAAACfwIAAAAAAOzdBZBcZbe24Z4JxIm(...TRUNCATED) | "UEsDBC0AAAAIAAAAIQB9TIMf//////////8LABQAaW5kaWNlcy5ucHkBABAAgHc8AAAAAAACfwIAAAAAAOzdBZBcZbe24Z4JxIm(...TRUNCATED) | [[0,0,0],[-1,-1,-1],[0,-1,-1],[1,-1,-1],[-1,0,-1],[0,0,-1],[1,0,-1],[-1,1,-1],[0,1,-1],[1,1,-1],[-1,(...TRUNCATED) |
64 | [5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7(...TRUNCATED) | [[2.714545306,0.270646492,7.735529986],[5.919857964,5.27129089,4.947239548],[0.055633922,3.7662029,3(...TRUNCATED) | [
3,
3,
3
] | [
0,
0,
0
] | [
[
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],
[
0,
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],
[
0,
0,
9.2878
]
] | [
[
2,
2
],
[
2,
2
],
[
2,
2
]
] | "UEsDBC0AAAAIAAAAIQC1RPh4//////////8LABQAaW5kaWNlcy5ucHkBABAAcI00AAAAAABWLAIAAAAAAOzddZTV9dr47z1DpwW(...TRUNCATED) | "UEsDBC0AAAAIAAAAIQC1RPh4//////////8LABQAaW5kaWNlcy5ucHkBABAAcI00AAAAAABWLAIAAAAAAOzddZTV9dr47z1DpwW(...TRUNCATED) | [[0,0,0],[-1,-1,-1],[0,-1,-1],[1,-1,-1],[-1,0,-1],[0,0,-1],[1,0,-1],[-1,1,-1],[0,1,-1],[1,1,-1],[-1,(...TRUNCATED) |
64 | [5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,6(...TRUNCATED) | [[0.8021646474,3.2151044201,3.8939641217],[1.4103477134,1.9178999903,5.9447998869],[6.2062731053,6.0(...TRUNCATED) | [
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3,
3
] | [
0,
0,
0
] | [
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],
[
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],
[
0,
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7.58333
]
] | [
[
2,
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],
[
2,
2
],
[
2,
2
]
] | "UEsDBC0AAAAIAAAAIQArAAUE//////////8LABQAaW5kaWNlcy5ucHkBABAAAHFmAAAAAAAYEQQAAAAAAOzddZiW5b4+7gE7aOy(...TRUNCATED) | "UEsDBC0AAAAIAAAAIQArAAUE//////////8LABQAaW5kaWNlcy5ucHkBABAAAHFmAAAAAAAYEQQAAAAAAOzddZiW5b4+7gE7aOy(...TRUNCATED) | [[0,0,0],[-1,-1,-1],[0,-1,-1],[1,-1,-1],[-1,0,-1],[0,0,-1],[1,0,-1],[-1,1,-1],[0,1,-1],[1,1,-1],[-1,(...TRUNCATED) |
64 | [5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,6,6,6,6,6,6,6,6(...TRUNCATED) | [[0.2597465637,1.821703485,8.1136738256],[3.287327514,0.338196801,8.03667035],[6.3932682222,6.273259(...TRUNCATED) | [
3,
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3
] | [
0,
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[
0,
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[
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]
] | [
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2,
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[
2,
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],
[
2,
2
]
] | "UEsDBC0AAAAIAAAAIQD18TX3//////////8LABQAaW5kaWNlcy5ucHkBABAASKFOAAAAAAChDAMAAAAAAOzddXQUibao8U5w18E(...TRUNCATED) | "UEsDBC0AAAAIAAAAIQD18TX3//////////8LABQAaW5kaWNlcy5ucHkBABAASKFOAAAAAAChDAMAAAAAAOzddXQUibao8U5w18E(...TRUNCATED) | [[0,0,0],[-1,-1,-1],[0,-1,-1],[1,-1,-1],[-1,0,-1],[0,0,-1],[1,0,-1],[-1,1,-1],[0,1,-1],[1,1,-1],[-1,(...TRUNCATED) |
64 | [5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,5,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7,7(...TRUNCATED) | [[5.7867584776,2.00169561,6.98477745],[5.0196449696,4.90701842,0.468797946],[4.2560200648,2.47497035(...TRUNCATED) | [
3,
3,
3
] | [
0,
0,
0
] | [
[
7.58392,
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0
],
[
0,
8.0681,
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],
[
0,
0,
7.9986
]
] | [
[
2,
2
],
[
2,
2
],
[
2,
2
]
] | "UEsDBC0AAAAIAAAAIQD36KSE//////////8LABQAaW5kaWNlcy5ucHkBABAAMCJaAAAAAAC0hgMAAAAAAOzddZSW5dr47wETQQU(...TRUNCATED) | "UEsDBC0AAAAIAAAAIQD36KSE//////////8LABQAaW5kaWNlcy5ucHkBABAAMCJaAAAAAAC0hgMAAAAAAOzddZSW5dr47wETQQU(...TRUNCATED) | [[0,0,0],[-1,-1,-1],[0,-1,-1],[1,-1,-1],[-1,0,-1],[0,0,-1],[1,0,-1],[-1,1,-1],[0,1,-1],[1,1,-1],[-1,(...TRUNCATED) |
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