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Add polarons example, templated from Hugh notebook 🙌
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@kavanase
kavanase committed Feb 6, 2025
1 parent 1b4ed95 commit 7947781
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72 changes: 72 additions & 0 deletions docs/CuSbSe2_POSCAR
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Unperturbed N(Distort)=1 ~[0.5,0.6,0.2]
1.0
6.4566900000000000 -8.0689799999999998 0.0000000000000000
6.4566900000000000 8.0689799999999998 0.0000000000000000
6.4566900000000000 0.0000000000000000 14.9285759999999996
Cu Sb Se
16 16 32
direct
0.6031830000000000 0.9781830000000000 0.6701230000000000 Cu+
0.3531830000000000 0.2281830000000000 0.6701230000000000 Cu+
0.1031830000000000 0.4781830000000000 0.6701230000000000 Cu+
0.8531830000000000 0.7281830000000000 0.6701230000000000 Cu+
0.1468170000000000 0.2718170000000000 0.3298770000000000 Cu+
0.8968170000000000 0.5218170000000000 0.3298770000000000 Cu+
0.6468170000000000 0.7718170000000000 0.3298770000000000 Cu+
0.3968170000000000 0.0218160000000000 0.3298770000000000 Cu+
0.7733070000000000 0.1483070000000000 0.8298770000000000 Cu+
0.5233070000000000 0.3983070000000000 0.8298770000000000 Cu+
0.2733070000000000 0.6483070000000000 0.8298770000000000 Cu+
0.0233070000000000 0.8983070000000000 0.8298770000000000 Cu+
0.9766930000000000 0.1016940000000000 0.1701230000000000 Cu+
0.7266930000000000 0.3516930000000000 0.1701230000000000 Cu+
0.4766930000000000 0.6016930000000000 0.1701230000000000 Cu+
0.2266940000000000 0.8516930000000000 0.1701230000000000 Cu+
0.7272459999999999 0.1022460000000000 0.4426230000000000 Sb3+
0.4772460000000000 0.3522460000000000 0.4426230000000000 Sb3+
0.2272460000000000 0.6022459999999999 0.4426230000000000 Sb3+
0.9772459999999999 0.8522459999999999 0.4426230000000000 Sb3+
0.5801300000000000 0.7051300000000000 0.9426230000000000 Sb3+
0.3301300000000000 0.9551300000000000 0.9426230000000000 Sb3+
0.0801300000000000 0.2051300000000000 0.9426230000000000 Sb3+
0.8301300000000000 0.4551300000000000 0.9426230000000000 Sb3+
0.1698700000000000 0.5448700000000000 0.0573770000000000 Sb3+
0.9198700000000000 0.7948700000000000 0.0573770000000000 Sb3+
0.6698700000000000 0.0448700000000000 0.0573770000000000 Sb3+
0.4198700000000000 0.2948700000000000 0.0573770000000000 Sb3+
0.0227540000000000 0.1477540000000000 0.5573770000000000 Sb3+
0.7727540000000001 0.3977540000000000 0.5573770000000000 Sb3+
0.5227540000000001 0.6477540000000001 0.5573770000000000 Sb3+
0.2727540000000000 0.8977540000000001 0.5573770000000000 Sb3+
0.2874470000000000 0.4124480000000000 0.1757950000000000 Se2-
0.0374470000000000 0.6624470000000000 0.1757950000000000 Se2-
0.7874470000000000 0.9124470000000000 0.1757950000000000 Se2-
0.5374480000000000 0.1624470000000000 0.1757950000000000 Se2-
0.0472920000000000 0.4222920000000000 0.4036730000000000 Se2-
0.7972920000000000 0.6722920000000000 0.4036730000000000 Se2-
0.5472920000000000 0.9222920000000000 0.4036730000000000 Se2-
0.2972920000000000 0.1722920000000000 0.4036730000000000 Se2-
0.4625530000000000 0.8375530000000000 0.8242050000000000 Se2-
0.2125530000000000 0.0875530000000000 0.8242050000000000 Se2-
0.9625530000000000 0.3375530000000000 0.8242050000000000 Se2-
0.7125530000000000 0.5875530000000000 0.8242050000000000 Se2-
0.9632430000000000 0.0882430000000000 0.3242050000000000 Se2-
0.7132430000000000 0.3382430000000000 0.3242050000000000 Se2-
0.4632430000000000 0.5882430000000000 0.3242050000000000 Se2-
0.2132430000000000 0.8382430000000000 0.3242050000000000 Se2-
0.9509649999999999 0.3259650000000000 0.0963270000000000 Se2-
0.7009649999999999 0.5759649999999999 0.0963270000000000 Se2-
0.4509650000000000 0.8259649999999999 0.0963270000000000 Se2-
0.2009650000000000 0.0759650000000000 0.0963270000000000 Se2-
0.7027080000000000 0.8277080000000000 0.5963270000000001 Se2-
0.4527080000000000 0.0777080000000000 0.5963270000000001 Se2-
0.2027080000000000 0.3277080000000000 0.5963270000000001 Se2-
0.9527080000000000 0.5777080000000000 0.5963270000000001 Se2-
0.7990350000000001 0.9240350000000001 0.9036729999999999 Se2-
0.5490350000000001 0.1740350000000000 0.9036729999999999 Se2-
0.2990350000000000 0.4240350000000000 0.9036729999999999 Se2-
0.0490350000000000 0.6740350000000001 0.9036729999999999 Se2-
0.7867570000000000 0.1617570000000000 0.6757950000000000 Se2-
0.5367570000000000 0.4117570000000000 0.6757950000000000 Se2-
0.2867570000000000 0.6617570000000000 0.6757950000000000 Se2-
0.0367570000000000 0.9117570000000000 0.6757950000000000 Se2-
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