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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
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[[3.9532293,6.019824,7.24819145],[5.09607415,6.7333182,6.2244134],[3.77122935,3.9789163,3.06695225],(...TRUNCATED)
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[ [ 7.555, 0, 0 ], [ 0, 7.555, 0 ], [ 0, 0, 7.555 ] ]
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[[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, 3, 3 ]
[ 0, 0, 0 ]
[ [ 8.80098, 0, 0 ], [ 0, 8.80098, 0 ], [ 0, 0, 8.80098 ] ]
[ [ 2, 2 ], [ 2, 2 ], [ 2, 2 ] ]
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[[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 ]
[ [ 9.2878, 0, 0 ], [ 0, 9.2878, 0 ], [ 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)
[ 3, 3, 3 ]
[ 0, 0, 0 ]
[ [ 7.58333, 0, 0 ], [ 0, 7.58333, 0 ], [ 0, 0, 7.58333 ] ]
[ [ 2, 2 ], [ 2, 2 ], [ 2, 2 ] ]
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"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, 3, 3 ]
[ 0, 0, 0 ]
[ [ 8.22243, 0, 0 ], [ 0, 7.9707, 0 ], [ 0, 0, 8.25332 ] ]
[ [ 2, 2 ], [ 2, 2 ], [ 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, 0, 0 ], [ 0, 8.0681, 0 ], [ 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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