Delete src/sample_structures

src/sample_structures/C2H6.xyz

@@ -1,10 +0,0 @@
-8
-Ethane molecule
-C  0.0  0.0  0.0
-C  0.0  0.0  1.54
-H  1.02  0.0  -0.37
-H  -0.51  0.88  -0.37
-H  -0.51  -0.88  -0.37
-H  0.51  -0.88  1.91
-H  0.51  0.88  1.91
-H  -1.02  0.0  1.91

src/sample_structures/C6H6.xyz

@@ -1,14 +0,0 @@
-12
-Benzene molecule
-C  0.0  1.4  0.0
-C  1.212  0.7  0.0
-C  1.212  -0.7  0.0
-C  0.0  -1.4  0.0
-C  -1.212  -0.7  0.0
-C  -1.212  0.7  0.0
-H  0.0  2.48  0.0
-H  2.147  1.24  0.0
-H  2.147  -1.24  0.0
-H  0.0  -2.48  0.0
-H  -2.147  -1.24  0.0
-H  -2.147  1.24  0.0

src/sample_structures/CH4.xyz

@@ -1,7 +0,0 @@
-5
-Methane molecule
-C  0.0  0.0  0.0
-H  0.63  0.63  0.63
-H  -0.63  -0.63  0.63
-H  -0.63  0.63  -0.63
-H  0.63  -0.63  -0.63

src/sample_structures/H2O.xyz

@@ -1,5 +0,0 @@
-3
-Water molecule
-O  0.0  0.0  0.0
-H  0.0  0.77  0.59
-H  0.0  -0.77  0.59

src/sample_structures/Si.cif

@@ -1,38 +0,0 @@
-# generated using pymatgen
-data_Si
-_symmetry_space_group_name_H-M   'P 1'
-_cell_length_a   5.44370237
-_cell_length_b   5.44370237
-_cell_length_c   5.44370237
-_cell_angle_alpha   90.00000000
-_cell_angle_beta   90.00000000
-_cell_angle_gamma   90.00000000
-_symmetry_Int_Tables_number   1
-_chemical_formula_structural   Si
-_chemical_formula_sum   Si8
-_cell_volume   161.31810739
-_cell_formula_units_Z   8
-loop_
- _symmetry_equiv_pos_site_id
- _symmetry_equiv_pos_as_xyz
-  1  'x, y, z'
-loop_
- _atom_type_symbol
- _atom_type_oxidation_number
-  Si0+  0.0
-loop_
- _atom_site_type_symbol
- _atom_site_label
- _atom_site_symmetry_multiplicity
- _atom_site_fract_x
- _atom_site_fract_y
- _atom_site_fract_z
- _atom_site_occupancy
-  Si0+  Si0  1  0.75000000  0.75000000  0.25000000  1
-  Si0+  Si1  1  0.00000000  0.50000000  0.50000000  1
-  Si0+  Si2  1  0.75000000  0.25000000  0.75000000  1
-  Si0+  Si3  1  0.00000000  0.00000000  0.00000000  1
-  Si0+  Si4  1  0.25000000  0.75000000  0.75000000  1
-  Si0+  Si5  1  0.50000000  0.50000000  0.00000000  1
-  Si0+  Si6  1  0.25000000  0.25000000  0.25000000  1
-  Si0+  Si7  1  0.50000000  0.00000000  0.50000000  1

src/sample_structures/caffeine.xyz

@@ -1,26 +0,0 @@
-24
-2519
-O  0.47000000  2.56880000  0.00060000
-O -3.12710000 -0.44360000 -0.00030000
-N -0.96860000 -1.31250000  0.00000000
-N  2.21820000  0.14120000 -0.00030000
-N -1.34770000  1.07970000 -0.00010000
-N  1.41190000 -1.93720000  0.00020000
-C  0.85790000  0.25920000 -0.00080000
-C  0.38970000 -1.02640000 -0.00040000
-C  0.03070000  1.42200000 -0.00060000
-C -1.90610000 -0.24950000 -0.00040000
-C  2.50320000 -1.19980000  0.00030000
-C -1.42760000 -2.69600000  0.00080000
-C  3.19260000  1.20610000  0.00030000
-C -2.29690000  2.18810000  0.00070000
-H  3.51630000 -1.57870000  0.00080000
-H -1.04510000 -3.19730000 -0.89370000
-H -2.51860000 -2.75960000  0.00110000
-H -1.04470000 -3.19630000  0.89570000
-H  4.19920000  0.78010000  0.00020000
-H  3.04680000  1.80920000 -0.89920000
-H  3.04660000  1.80830000  0.90040000
-H -1.80870000  3.16510000 -0.00030000
-H -2.93220000  2.10270000  0.88810000
-H -2.93460000  2.10210000 -0.88490000

src/sample_structures/hBN_monolayer_4x4_supercell.extxyz

@@ -1,34 +0,0 @@
-32
-Lattice="10.04106798 0.00000000 0.00000000 -5.02053399 8.69581995 0.00000000 0.00000000 0.00000000 15.00000000" Properties=species:S:1:pos:R:3
-B 0.00000000 1.44930332 7.50000000
-N 1.25513350 0.72465166 7.50000000
-B 2.51026702 1.44930327 7.50000000
-B -1.25513351 3.62325811 7.50000000
-B 1.25513351 3.62325811 7.50000000
-N 3.76540041 0.72465163 7.50000000
-N 0.00000000 2.89860654 7.50000000
-N 2.51026678 2.89860654 7.50000000
-B -2.51026702 5.79721308 7.50000000
-B 0.00000000 5.79721308 7.50000000
-N -1.25513351 5.07256174 7.50000000
-N 1.25513339 5.07256174 7.50000000
-B -3.76540041 7.97116804 7.50000000
-B -1.25513339 7.97116804 7.50000000
-N -2.51026678 7.24651670 7.50000000
-N 0.00000000 7.24651670 7.50000000
-B 5.02053404 1.44930327 7.50000000
-B 3.76540041 3.62325811 7.50000000
-N 6.27566767 0.72465163 7.50000000
-N 5.02053404 2.89860654 7.50000000
-B 2.51026702 5.79721308 7.50000000
-N 3.76540065 5.07256174 7.50000000
-B 1.25513363 7.97116804 7.50000000
-N 2.51026726 7.24651670 7.50000000
-B 7.53080082 1.44930327 7.50000000
-B 6.27566719 3.62325811 7.50000000
-N 8.78593445 0.72465163 7.50000000
-N 7.53080082 2.89860654 7.50000000
-B 5.02053356 5.79721308 7.50000000
-N 6.27566719 5.07256174 7.50000000
-B 3.76540041 7.97116804 7.50000000
-N 5.02053404 7.24651670 7.50000000

src/sample_structures/ibuprofen.xyz

@@ -1,35 +0,0 @@
-33
-3672
-O -4.44570000 -1.00320000  0.41130000
-O -2.40050000 -1.91140000  0.05310000
-C  3.90240000 -0.44110000  0.03620000
-C  3.14860000  0.81940000 -0.43130000
-C  1.65280000  0.73930000 -0.24720000
-C -1.09460000  0.59350000  0.09010000
-C -2.57280000  0.51520000  0.27190000
-C  3.60760000 -0.77600000  1.50050000
-C  3.52390000 -1.62990000 -0.85050000
-C  0.86900000  0.22810000 -1.26950000
-C  1.08970000  1.17910000  0.94050000
-C -0.51350000  0.15490000 -1.09980000
-C -0.29290000  1.10570000  1.11020000
-C -3.37360000  1.34950000 -0.74860000
-C -3.10040000 -0.92330000  0.23320000
-H  4.97750000 -0.25270000 -0.07350000
-H  3.37890000  1.02420000 -1.48540000
-H  3.52980000  1.69070000  0.11820000
-H -2.82430000  0.88960000  1.27390000
-H  2.57940000 -1.11670000  1.65740000
-H  3.79580000  0.08790000  2.14620000
-H  4.26580000 -1.58490000  1.83750000
-H  4.17780000 -2.48140000 -0.63010000
-H  2.49640000 -1.96880000 -0.68630000
-H  3.64940000 -1.38950000 -1.91150000
-H  1.30840000 -0.10990000 -2.20350000
-H  1.70240000  1.58550000  1.73980000
-H -1.12080000 -0.24490000 -1.90750000
-H -0.72900000  1.45340000  2.04300000
-H -3.00120000  2.37920000 -0.78400000
-H -3.30320000  0.92940000 -1.75820000
-H -4.43570000  1.38950000 -0.48350000
-H -4.76390000 -1.93050000  0.37820000