ground_truth
stringclasses 273
values | perturbed
stringlengths 728
1.97k
|
|---|---|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P-62m
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 189
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782133
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
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
Ti Ti0 2 0.33333333 0.66666667 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 3 0.00000000 0.39444076 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782128
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.38122098 0.69007302 0.53622896 1.0
Ti Ti0 1 0.68341157 0.35040091 0.55299173 1.0
Ti Ti1 1 -0.00070983 0.04302416 0.04767182 1.0
O O2 1 0.02925869 0.38766082 -0.06845317 1.0
O O2 1 0.37213811 -0.01153071 0.02789423 1.0
O O2 1 0.61252664 0.61971248 0.04783634 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P-62m
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 189
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782133
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
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
Ti Ti0 2 0.33333333 0.66666667 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 3 0.00000000 0.39444076 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782128
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.31352643 0.64768109 0.48222182 1.0
Ti Ti0 1 0.67944518 0.31912958 0.49036674 1.0
Ti Ti1 1 0.00097721 0.00033879 -0.05607299 1.0
O O2 1 -0.01109408 0.42906942 -0.01263506 1.0
O O2 1 0.35708224 -0.01057160 -0.00880409 1.0
O O2 1 0.58567051 0.63074209 0.04217309 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P-62m
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 189
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782133
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
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
Ti Ti0 2 0.33333333 0.66666667 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 3 0.00000000 0.39444076 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782128
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.37600997 0.70197505 0.43566573 1.0
Ti Ti0 1 0.64669626 0.30448635 0.43362636 1.0
Ti Ti1 1 0.01112214 -0.00387671 -0.05126939 1.0
O O2 1 0.01788333 0.37237319 0.06657597 1.0
O O2 1 0.41298298 -0.00940375 0.02561464 1.0
O O2 1 0.60629794 0.65148099 0.00871865 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P-62m
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 189
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782133
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
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
Ti Ti0 2 0.33333333 0.66666667 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 3 0.00000000 0.39444076 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782128
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.35307050 0.68701663 0.52744827 1.0
Ti Ti0 1 0.63132694 0.31332428 0.50658983 1.0
Ti Ti1 1 0.00583908 0.02224393 -0.03786925 1.0
O O2 1 -0.00276932 0.36340801 0.05922996 1.0
O O2 1 0.37253790 -0.01464235 -0.00186315 1.0
O O2 1 0.63356236 0.64848862 -0.01929417 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P-62m
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 189
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782133
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+y, -x, -z'
3 '-y, x-y, z'
4 'x, y, -z'
5 '-x+y, -x, z'
6 '-y, x-y, -z'
7 'y, x, z'
8 '-x, -x+y, -z'
9 'x-y, -y, z'
10 'y, x, -z'
11 '-x, -x+y, z'
12 'x-y, -y, -z'
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
Ti Ti0 2 0.33333333 0.66666667 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
O O2 3 0.00000000 0.39444076 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98908777
_cell_length_b 4.98908777
_cell_length_c 2.87331344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti3 O3'
_cell_volume 61.93782128
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.32079483 0.64941281 0.55938020 1.0
Ti Ti0 1 0.67003831 0.37412702 0.51819091 1.0
Ti Ti1 1 0.03363264 -0.00158882 -0.04892556 1.0
O O2 1 -0.00638337 0.42795717 -0.00668997 1.0
O O2 1 0.41420530 0.00658248 0.05870318 1.0
O O2 1 0.62235229 0.58635637 0.05142267 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 12
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585502
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
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
Ti Ti0 4 0.14451040 0.50000000 0.32817270 1
Ti Ti1 4 0.15824258 0.50000000 0.82185403 1
Ti Ti2 2 0.00000000 0.00000000 0.50000000 1
O O3 4 0.17428189 0.00000000 0.34665073 1
O O4 4 0.17673715 0.00000000 0.83084071 1
O O5 2 0.00000000 0.50000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585477
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.14712534 0.46805816 0.30164831 1.0
Ti Ti0 1 0.85687904 0.53404106 0.67913300 1.0
Ti Ti0 1 0.63124250 0.02825015 0.30614868 1.0
Ti Ti0 1 0.33981402 -0.04741654 0.69370731 1.0
Ti Ti1 1 0.17148055 0.52353335 0.84197244 1.0
Ti Ti1 1 0.85593096 0.54169268 0.15678260 1.0
Ti Ti1 1 0.65078972 0.03345872 0.79944120 1.0
Ti Ti1 1 0.35639461 0.02519097 0.21223793 1.0
Ti Ti2 1 -0.01070262 0.03903160 0.50139483 1.0
Ti Ti2 1 0.49182505 0.49684464 0.52354124 1.0
O O3 1 0.18888327 -0.02624766 0.34502200 1.0
O O3 1 0.83448187 -0.02951109 0.66586430 1.0
O O3 1 0.67014054 0.49706059 0.34901069 1.0
O O3 1 0.34756806 0.51464665 0.63781642 1.0
O O4 1 0.19645806 -0.02306566 0.83004580 1.0
O O4 1 0.80803365 0.04046992 0.19581637 1.0
O O4 1 0.66369154 0.46739598 0.84553428 1.0
O O4 1 0.31121754 0.48080460 0.14623643 1.0
O O5 1 0.01477905 0.51422252 -0.01899592 1.0
O O5 1 0.51681492 -0.04032966 0.02034666 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 12
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585502
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
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
Ti Ti0 4 0.14451040 0.50000000 0.32817270 1
Ti Ti1 4 0.15824258 0.50000000 0.82185403 1
Ti Ti2 2 0.00000000 0.00000000 0.50000000 1
O O3 4 0.17428189 0.00000000 0.34665073 1
O O4 4 0.17673715 0.00000000 0.83084071 1
O O5 2 0.00000000 0.50000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585477
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.13569973 0.51866641 0.35521735 1.0
Ti Ti0 1 0.84422149 0.48577661 0.69910180 1.0
Ti Ti0 1 0.62756943 0.00215135 0.31362245 1.0
Ti Ti0 1 0.36811489 0.04593564 0.66344538 1.0
Ti Ti1 1 0.14203404 0.51280886 0.83024106 1.0
Ti Ti1 1 0.86134990 0.50998501 0.16046400 1.0
Ti Ti1 1 0.66319731 -0.04246307 0.81408850 1.0
Ti Ti1 1 0.31945685 0.03055379 0.16042162 1.0
Ti Ti2 1 -0.01195519 0.03138857 0.52170333 1.0
Ti Ti2 1 0.50604751 0.47409625 0.48768842 1.0
O O3 1 0.17197745 -0.04054030 0.32115398 1.0
O O3 1 0.83281167 -0.03948223 0.66372671 1.0
O O3 1 0.68429344 0.47230555 0.35200060 1.0
O O3 1 0.34744264 0.50946473 0.67685704 1.0
O O4 1 0.15996579 0.00608125 0.79303789 1.0
O O4 1 0.81411017 -0.02903914 0.17581518 1.0
O O4 1 0.65887389 0.53168055 0.80358543 1.0
O O4 1 0.30504031 0.49952507 0.12873317 1.0
O O5 1 0.01750192 0.46549951 -0.01966816 1.0
O O5 1 0.52086403 0.03969733 -0.00933444 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 12
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585502
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
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
Ti Ti0 4 0.14451040 0.50000000 0.32817270 1
Ti Ti1 4 0.15824258 0.50000000 0.82185403 1
Ti Ti2 2 0.00000000 0.00000000 0.50000000 1
O O3 4 0.17428189 0.00000000 0.34665073 1
O O4 4 0.17673715 0.00000000 0.83084071 1
O O5 2 0.00000000 0.50000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585477
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.13253590 0.48847744 0.33937929 1.0
Ti Ti0 1 0.84974784 0.54824692 0.67296849 1.0
Ti Ti0 1 0.65657525 -0.03272026 0.33717203 1.0
Ti Ti0 1 0.36730438 0.00890110 0.67163239 1.0
Ti Ti1 1 0.16694969 0.47488725 0.83261345 1.0
Ti Ti1 1 0.82818854 0.45800658 0.16237125 1.0
Ti Ti1 1 0.66202212 -0.00466729 0.81897276 1.0
Ti Ti1 1 0.34203794 -0.00401864 0.16895378 1.0
Ti Ti2 1 -0.00302684 -0.04015320 0.49669821 1.0
Ti Ti2 1 0.48205121 0.49500404 0.52405168 1.0
O O3 1 0.16327561 0.04307725 0.33969934 1.0
O O3 1 0.83763460 -0.02171200 0.67331285 1.0
O O3 1 0.68684909 0.48175674 0.38336026 1.0
O O3 1 0.31794884 0.45775637 0.62341086 1.0
O O4 1 0.18123591 -0.03037454 0.80999552 1.0
O O4 1 0.81614871 -0.04035305 0.19332499 1.0
O O4 1 0.66269495 0.52002296 0.79950743 1.0
O O4 1 0.30588115 0.45214993 0.18361840 1.0
O O5 1 -0.01291943 0.52026806 0.00079970 1.0
O O5 1 0.49504549 0.04123548 -0.00665452 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 12
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585502
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
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
Ti Ti0 4 0.14451040 0.50000000 0.32817270 1
Ti Ti1 4 0.15824258 0.50000000 0.82185403 1
Ti Ti2 2 0.00000000 0.00000000 0.50000000 1
O O3 4 0.17428189 0.00000000 0.34665073 1
O O4 4 0.17673715 0.00000000 0.83084071 1
O O5 2 0.00000000 0.50000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585477
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.16356896 0.52630325 0.30344549 1.0
Ti Ti0 1 0.86712845 0.49451129 0.67836696 1.0
Ti Ti0 1 0.64110165 -0.04159973 0.31374228 1.0
Ti Ti0 1 0.34782327 0.02709438 0.69481611 1.0
Ti Ti1 1 0.17158204 0.46900702 0.79844628 1.0
Ti Ti1 1 0.82736365 0.52724651 0.19834629 1.0
Ti Ti1 1 0.65763524 0.02461819 0.83133224 1.0
Ti Ti1 1 0.31958702 -0.03319198 0.18438715 1.0
Ti Ti2 1 0.01526610 0.04577549 0.53572254 1.0
Ti Ti2 1 0.51096062 0.52421497 0.47884155 1.0
O O3 1 0.19647185 0.00784969 0.38163155 1.0
O O3 1 0.80455172 -0.00327796 0.63753744 1.0
O O3 1 0.65183566 0.50539558 0.32286623 1.0
O O3 1 0.33779531 0.51392636 0.62859150 1.0
O O4 1 0.19664670 -0.00358855 0.84660902 1.0
O O4 1 0.82957439 -0.02960474 0.17560487 1.0
O O4 1 0.67644589 0.53509656 0.80836276 1.0
O O4 1 0.34116628 0.50634554 0.19868188 1.0
O O5 1 -0.01879618 0.46402121 0.01349514 1.0
O O5 1 0.51399801 0.02738626 -0.00521105 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 12
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585502
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z'
8 'x+1/2, -y+1/2, z'
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
Ti Ti0 4 0.14451040 0.50000000 0.32817270 1
Ti Ti1 4 0.15824258 0.50000000 0.82185403 1
Ti Ti2 2 0.00000000 0.00000000 0.50000000 1
O O3 4 0.17428189 0.00000000 0.34665073 1
O O4 4 0.17673715 0.00000000 0.83084071 1
O O5 2 0.00000000 0.50000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.32016346
_cell_length_b 4.13376482
_cell_length_c 5.84806556
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.48023059
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti10 O10'
_cell_volume 214.90585477
_cell_formula_units_Z 10
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.13248699 0.52071448 0.32007716 1.0
Ti Ti0 1 0.83858963 0.54691764 0.65153633 1.0
Ti Ti0 1 0.64705008 0.03208449 0.30989765 1.0
Ti Ti0 1 0.35932494 -0.02879131 0.67501327 1.0
Ti Ti1 1 0.16668155 0.53768916 0.81726474 1.0
Ti Ti1 1 0.83797337 0.48078454 0.16554594 1.0
Ti Ti1 1 0.67282018 0.01716924 0.82019373 1.0
Ti Ti1 1 0.36232029 0.01732385 0.17817706 1.0
Ti Ti2 1 -0.00827705 -0.00196779 0.49541752 1.0
Ti Ti2 1 0.52042985 0.47012519 0.51815112 1.0
O O3 1 0.15964576 0.01087313 0.32580743 1.0
O O3 1 0.82141372 -0.02315930 0.65212556 1.0
O O3 1 0.65341387 0.51111518 0.33899072 1.0
O O3 1 0.31003809 0.52833037 0.66753159 1.0
O O4 1 0.19908821 0.02075654 0.87313763 1.0
O O4 1 0.82406304 0.03188775 0.20359898 1.0
O O4 1 0.68236422 0.51256473 0.85814114 1.0
O O4 1 0.33298911 0.53021542 0.14510281 1.0
O O5 1 0.01655679 0.54608724 0.00437308 1.0
O O5 1 0.48141335 0.03913574 0.02513944 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M Imm2
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 44
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.10206300 1
As As1 2 0.00000000 0.00000000 0.95241600 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 -0.01792299 0.53426413 0.05145490 1.0
Ga Ga0 1 0.48072477 0.02584310 0.61712610 1.0
As As1 1 0.02913827 -0.03060748 0.90879771 1.0
As As1 1 0.46212031 0.50622670 0.50104382 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M Imm2
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 44
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.10206300 1
As As1 2 0.00000000 0.00000000 0.95241600 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 0.01032833 0.50325109 0.11571150 1.0
Ga Ga0 1 0.50750083 0.03113759 0.54216573 1.0
As As1 1 0.03986003 0.02937403 0.96057835 1.0
As As1 1 0.53287362 0.46931918 0.47996862 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M Imm2
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 44
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.10206300 1
As As1 2 0.00000000 0.00000000 0.95241600 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 -0.01834336 0.47978591 0.10563594 1.0
Ga Ga0 1 0.53717645 0.01358095 0.56002369 1.0
As As1 1 0.01587852 -0.03341673 0.89756280 1.0
As As1 1 0.53554492 0.52329879 0.42251237 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M Imm2
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 44
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.10206300 1
As As1 2 0.00000000 0.00000000 0.95241600 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 -0.02120776 0.46363199 0.16243948 1.0
Ga Ga0 1 0.48354878 -0.01841030 0.62802409 1.0
As As1 1 0.01906729 0.01885912 0.93555603 1.0
As As1 1 0.53979409 0.51103178 0.42679459 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M Imm2
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 44
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.10206300 1
As As1 2 0.00000000 0.00000000 0.95241600 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95610000
_cell_length_b 5.26340800
_cell_length_c 2.96966600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.46663716
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 0.03419302 0.48756994 0.11607480 1.0
Ga Ga0 1 0.46695475 0.01881655 0.66771178 1.0
As As1 1 0.03648601 0.00734919 0.93655412 1.0
As As1 1 0.53313061 0.48316243 0.44273008 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Zn Zn0 2 0.00000000 0.00000000 0.00114300 1
O O1 2 0.33333333 0.66666667 0.38605700 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Zn Zn0 1 0.05851524 0.01927213 -0.02692843 1.0
Zn Zn0 1 0.03555040 0.03448224 0.47833384 1.0
O O1 1 0.36906787 0.65220655 0.36287396 1.0
O O1 1 0.59231508 0.26525065 0.88029995 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Zn Zn0 2 0.00000000 0.00000000 0.00114300 1
O O1 2 0.33333333 0.66666667 0.38605700 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Zn Zn0 1 0.00426155 -0.02180755 0.00477992 1.0
Zn Zn0 1 -0.08379626 -0.05821107 0.47572739 1.0
O O1 1 0.31010598 0.64587606 0.35257614 1.0
O O1 1 0.68127153 0.28302628 0.87047000 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Zn Zn0 2 0.00000000 0.00000000 0.00114300 1
O O1 2 0.33333333 0.66666667 0.38605700 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Zn Zn0 1 -0.04251838 0.00245524 0.00834463 1.0
Zn Zn0 1 -0.02332727 -0.00360482 0.51856995 1.0
O O1 1 0.36952597 0.68733088 0.38224596 1.0
O O1 1 0.66689427 0.40399093 0.87963048 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Zn Zn0 2 0.00000000 0.00000000 0.00114300 1
O O1 2 0.33333333 0.66666667 0.38605700 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Zn Zn0 1 -0.01769660 -0.01641792 -0.02347381 1.0
Zn Zn0 1 -0.01627206 -0.02914012 0.51631447 1.0
O O1 1 0.28404648 0.63928142 0.37253895 1.0
O O1 1 0.62191636 0.35912069 0.85560371 1.0
|
# generated using pymatgen
data_ZnO
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Zn Zn0 2 0.00000000 0.00000000 0.00114300 1
O O1 2 0.33333333 0.66666667 0.38605700 1
|
data_ZnO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.20521791
_cell_length_b 3.20521791
_cell_length_c 5.51692700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnO
_chemical_formula_sum 'Zn2 O2'
_cell_volume 49.08434395
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Zn Zn0 1 0.03098789 0.03079558 -0.02396195 1.0
Zn Zn0 1 -0.02192555 0.04423757 0.53211576 1.0
O O1 1 0.38801215 0.67277170 0.41787048 1.0
O O1 1 0.70437170 0.29590597 0.86889507 1.0
|
# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M Pbcn
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 60
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
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
Ti Ti0 4 0.00000000 0.17299093 0.75000000 1
O O1 8 0.22854938 0.11827536 0.41864908 1
|
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 -0.01415324 0.18150676 0.77357795 1.0
Ti Ti0 1 -0.03121801 0.81373755 0.25621314 1.0
Ti Ti0 1 0.45852426 0.35567630 0.27064330 1.0
Ti Ti0 1 0.51458913 0.65350028 0.77662339 1.0
O O1 1 0.24797446 0.15226628 0.37901326 1.0
O O1 1 0.75945441 0.86912583 0.57890716 1.0
O O1 1 0.28443947 0.34724024 0.94871042 1.0
O O1 1 0.76637839 0.61651626 0.07334812 1.0
O O1 1 0.72872706 0.39905713 0.59790749 1.0
O O1 1 0.24625314 0.63445935 0.37899588 1.0
O O1 1 0.79236116 0.12800454 0.08374583 1.0
O O1 1 0.22607299 0.91044059 0.94182339 1.0
|
# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M Pbcn
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 60
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
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
Ti Ti0 4 0.00000000 0.17299093 0.75000000 1
O O1 8 0.22854938 0.11827536 0.41864908 1
|
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 -0.02826480 0.15317138 0.77295501 1.0
Ti Ti0 1 0.01203305 0.85524696 0.22684566 1.0
Ti Ti0 1 0.50317136 0.32763832 0.24109572 1.0
Ti Ti0 1 0.46116064 0.68674470 0.72505365 1.0
O O1 1 0.22258753 0.13963400 0.43790502 1.0
O O1 1 0.80399124 0.85694176 0.57923491 1.0
O O1 1 0.30836650 0.38863116 0.90155602 1.0
O O1 1 0.70126118 0.59781440 0.08835250 1.0
O O1 1 0.70086723 0.38986325 0.59774401 1.0
O O1 1 0.28921665 0.64296327 0.38608933 1.0
O O1 1 0.73976582 0.08501949 0.09117340 1.0
O O1 1 0.19769404 0.84952467 0.93385761 1.0
|
# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M Pbcn
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 60
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
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
Ti Ti0 4 0.00000000 0.17299093 0.75000000 1
O O1 8 0.22854938 0.11827536 0.41864908 1
|
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 -0.02577081 0.17019663 0.77464201 1.0
Ti Ti0 1 0.02785301 0.82700932 0.22994336 1.0
Ti Ti0 1 0.49529465 0.36089811 0.24212402 1.0
Ti Ti0 1 0.49679626 0.69559383 0.73387822 1.0
O O1 1 0.18619076 0.11940352 0.41209100 1.0
O O1 1 0.73962755 0.85835671 0.55767811 1.0
O O1 1 0.25750207 0.41530709 0.93733922 1.0
O O1 1 0.74164096 0.59319290 0.07562143 1.0
O O1 1 0.75951719 0.36947789 0.58345395 1.0
O O1 1 0.30861659 0.65259663 0.45455328 1.0
O O1 1 0.76334150 0.09894922 0.05130783 1.0
O O1 1 0.20081191 0.88439720 0.93064912 1.0
|
# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M Pbcn
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 60
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
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
Ti Ti0 4 0.00000000 0.17299093 0.75000000 1
O O1 8 0.22854938 0.11827536 0.41864908 1
|
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.01223438 0.15646619 0.72360288 1.0
Ti Ti0 1 -0.01737807 0.86253035 0.27581910 1.0
Ti Ti0 1 0.47713398 0.34089308 0.24729726 1.0
Ti Ti0 1 0.49461044 0.70447724 0.75724978 1.0
O O1 1 0.22963138 0.14983188 0.40801957 1.0
O O1 1 0.80722254 0.86185789 0.54815919 1.0
O O1 1 0.29724788 0.37559423 0.89806490 1.0
O O1 1 0.73486368 0.59086456 0.08278844 1.0
O O1 1 0.74826268 0.36149226 0.56999593 1.0
O O1 1 0.25619164 0.59988509 0.44980142 1.0
O O1 1 0.74040502 0.09083495 0.07432882 1.0
O O1 1 0.25355804 0.90812855 0.88535910 1.0
|
# generated using pymatgen
data_TiO2
_symmetry_space_group_name_H-M Pbcn
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 60
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y+1/2, z+1/2'
4 'x+1/2, y+1/2, -z+1/2'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, z'
7 '-x, y, -z+1/2'
8 'x, -y, z+1/2'
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
Ti Ti0 4 0.00000000 0.17299093 0.75000000 1
O O1 8 0.22854938 0.11827536 0.41864908 1
|
data_TiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.54534955
_cell_length_b 5.51961944
_cell_length_c 4.90919686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO2
_chemical_formula_sum 'Ti4 O8'
_cell_volume 123.16487505
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 -0.02188240 0.14878572 0.74117808 1.0
Ti Ti0 1 0.00605196 0.84971390 0.26519536 1.0
Ti Ti0 1 0.48194269 0.32446542 0.25452501 1.0
Ti Ti0 1 0.52446079 0.64284987 0.74860518 1.0
O O1 1 0.26427984 0.15120035 0.43076365 1.0
O O1 1 0.75716426 0.84615248 0.60933397 1.0
O O1 1 0.30433855 0.36030857 0.93745934 1.0
O O1 1 0.74399261 0.63451174 0.09895818 1.0
O O1 1 0.70884154 0.37665215 0.58433895 1.0
O O1 1 0.27064913 0.62939101 0.43560830 1.0
O O1 1 0.77262938 0.14883748 0.08052237 1.0
O O1 1 0.22754042 0.91263462 0.95517699 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 119
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 '-x, y, z'
6 '-y, -x, -z'
7 'x, -y, z'
8 'y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+1/2, -z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.75000000 1
As As1 2 0.00000000 0.00000000 0.50000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 -0.02001969 0.51910408 0.76248815 1.0
Ga Ga0 1 0.47802749 -0.03217918 0.28266457 1.0
As As1 1 -0.00066781 0.03374870 0.47908664 1.0
As As1 1 0.51874229 0.51561848 -0.01739950 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 119
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 '-x, y, z'
6 '-y, -x, -z'
7 'x, -y, z'
8 'y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+1/2, -z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.75000000 1
As As1 2 0.00000000 0.00000000 0.50000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 -0.00563456 0.46985349 0.72904323 1.0
Ga Ga0 1 0.51884515 -0.01918903 0.24177212 1.0
As As1 1 0.03194298 0.00091225 0.49178304 1.0
As As1 1 0.51569908 0.50055143 -0.00146407 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 119
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 '-x, y, z'
6 '-y, -x, -z'
7 'x, -y, z'
8 'y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+1/2, -z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.75000000 1
As As1 2 0.00000000 0.00000000 0.50000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 0.03784658 0.50073338 0.70300169 1.0
Ga Ga0 1 0.51395343 0.03368902 0.20961401 1.0
As As1 1 -0.00677984 -0.02021791 0.49643046 1.0
As As1 1 0.51299067 0.51551075 0.04743782 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 119
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 '-x, y, z'
6 '-y, -x, -z'
7 'x, -y, z'
8 'y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+1/2, -z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.75000000 1
As As1 2 0.00000000 0.00000000 0.50000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 -0.02184576 0.49965996 0.79656545 1.0
Ga Ga0 1 0.53318490 0.02634044 0.31210861 1.0
As As1 1 -0.01215418 -0.01342396 0.46171172 1.0
As As1 1 0.53771660 0.48015419 -0.00029107 1.0
|
# generated using pymatgen
data_GaAs
_symmetry_space_group_name_H-M I-4m2
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 119
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'y, -x, -z'
3 '-x, -y, z'
4 '-y, x, -z'
5 '-x, y, z'
6 '-y, -x, -z'
7 'x, -y, z'
8 'y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 'y+1/2, -x+1/2, -z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 '-y+1/2, x+1/2, -z+1/2'
13 '-x+1/2, y+1/2, z+1/2'
14 '-y+1/2, -x+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 'y+1/2, x+1/2, -z+1/2'
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
Ga Ga0 2 0.00000000 0.50000000 0.75000000 1
As As1 2 0.00000000 0.00000000 0.50000000 1
|
data_GaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15800091
_cell_length_b 5.15800091
_cell_length_c 2.90698932
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAs
_chemical_formula_sum 'Ga2 As2'
_cell_volume 77.34037350
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ga Ga0 1 0.02127944 0.49900514 0.81063810 1.0
Ga Ga0 1 0.46708536 0.00497555 0.28012675 1.0
As As1 1 -0.02698511 0.02787380 0.45360923 1.0
As As1 1 0.47455867 0.49926443 -0.04998036 1.0
|
# generated using pymatgen
data_Fe5Co3
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 229
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1/2, -y+1/2, -z+1/2'
51 '-y+1/2, x+1/2, z+1/2'
52 'y+1/2, -x+1/2, -z+1/2'
53 '-x+1/2, -y+1/2, z+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'y+1/2, -x+1/2, z+1/2'
56 '-y+1/2, x+1/2, -z+1/2'
57 'x+1/2, -y+1/2, -z+1/2'
58 '-x+1/2, y+1/2, z+1/2'
59 '-y+1/2, -x+1/2, -z+1/2'
60 'y+1/2, x+1/2, z+1/2'
61 '-x+1/2, y+1/2, -z+1/2'
62 'x+1/2, -y+1/2, z+1/2'
63 'y+1/2, x+1/2, -z+1/2'
64 '-y+1/2, -x+1/2, z+1/2'
65 'z+1/2, x+1/2, y+1/2'
66 '-z+1/2, -x+1/2, -y+1/2'
67 'z+1/2, -y+1/2, x+1/2'
68 '-z+1/2, y+1/2, -x+1/2'
69 'z+1/2, -x+1/2, -y+1/2'
70 '-z+1/2, x+1/2, y+1/2'
71 'z+1/2, y+1/2, -x+1/2'
72 '-z+1/2, -y+1/2, x+1/2'
73 '-z+1/2, x+1/2, -y+1/2'
74 'z+1/2, -x+1/2, y+1/2'
75 '-z+1/2, -y+1/2, -x+1/2'
76 'z+1/2, y+1/2, x+1/2'
77 '-z+1/2, -x+1/2, y+1/2'
78 'z+1/2, x+1/2, -y+1/2'
79 '-z+1/2, y+1/2, x+1/2'
80 'z+1/2, -y+1/2, -x+1/2'
81 'y+1/2, z+1/2, x+1/2'
82 '-y+1/2, -z+1/2, -x+1/2'
83 'x+1/2, z+1/2, -y+1/2'
84 '-x+1/2, -z+1/2, y+1/2'
85 '-y+1/2, z+1/2, -x+1/2'
86 'y+1/2, -z+1/2, x+1/2'
87 '-x+1/2, z+1/2, y+1/2'
88 'x+1/2, -z+1/2, -y+1/2'
89 '-y+1/2, -z+1/2, x+1/2'
90 'y+1/2, z+1/2, -x+1/2'
91 '-x+1/2, -z+1/2, -y+1/2'
92 'x+1/2, z+1/2, y+1/2'
93 'y+1/2, -z+1/2, -x+1/2'
94 '-y+1/2, z+1/2, x+1/2'
95 'x+1/2, -z+1/2, y+1/2'
96 '-x+1/2, z+1/2, -y+1/2'
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
Fe Fe0 8 0.25000000 0.25000000 0.25000000 1
Fe Fe1 2 0.00000000 0.00000000 0.00000000 1
Co Co2 6 0.00000000 0.00000000 0.50000000 1
|
data_Fe5Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 0.23037061 0.23284846 0.24987256 1.0
Fe Fe0 1 0.73172276 0.77630115 0.75870008 1.0
Fe Fe0 1 0.75144266 0.25124012 0.27143474 1.0
Fe Fe0 1 0.22544132 0.74712550 0.73725249 1.0
Fe Fe0 1 0.76068411 0.73332452 0.27961081 1.0
Fe Fe0 1 0.24669860 0.24130756 0.75049281 1.0
Fe Fe0 1 0.24846083 0.76917841 0.23386726 1.0
Fe Fe0 1 0.71489651 0.24156208 0.72928188 1.0
Fe Fe1 1 0.02875221 -0.02025900 0.00513174 1.0
Fe Fe1 1 0.47390321 0.53060726 0.53000244 1.0
Co Co2 1 -0.01408610 0.02592233 0.52848520 1.0
Co Co2 1 0.51310605 -0.01414500 0.02993231 1.0
Co Co2 1 -0.03062972 0.53429193 -0.03274305 1.0
Co Co2 1 0.52580927 0.47965974 -0.01667052 1.0
Co Co2 1 0.01004220 0.51402507 0.46926059 1.0
Co Co2 1 0.46523712 0.01810610 0.51688290 1.0
|
# generated using pymatgen
data_Fe5Co3
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 229
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1/2, -y+1/2, -z+1/2'
51 '-y+1/2, x+1/2, z+1/2'
52 'y+1/2, -x+1/2, -z+1/2'
53 '-x+1/2, -y+1/2, z+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'y+1/2, -x+1/2, z+1/2'
56 '-y+1/2, x+1/2, -z+1/2'
57 'x+1/2, -y+1/2, -z+1/2'
58 '-x+1/2, y+1/2, z+1/2'
59 '-y+1/2, -x+1/2, -z+1/2'
60 'y+1/2, x+1/2, z+1/2'
61 '-x+1/2, y+1/2, -z+1/2'
62 'x+1/2, -y+1/2, z+1/2'
63 'y+1/2, x+1/2, -z+1/2'
64 '-y+1/2, -x+1/2, z+1/2'
65 'z+1/2, x+1/2, y+1/2'
66 '-z+1/2, -x+1/2, -y+1/2'
67 'z+1/2, -y+1/2, x+1/2'
68 '-z+1/2, y+1/2, -x+1/2'
69 'z+1/2, -x+1/2, -y+1/2'
70 '-z+1/2, x+1/2, y+1/2'
71 'z+1/2, y+1/2, -x+1/2'
72 '-z+1/2, -y+1/2, x+1/2'
73 '-z+1/2, x+1/2, -y+1/2'
74 'z+1/2, -x+1/2, y+1/2'
75 '-z+1/2, -y+1/2, -x+1/2'
76 'z+1/2, y+1/2, x+1/2'
77 '-z+1/2, -x+1/2, y+1/2'
78 'z+1/2, x+1/2, -y+1/2'
79 '-z+1/2, y+1/2, x+1/2'
80 'z+1/2, -y+1/2, -x+1/2'
81 'y+1/2, z+1/2, x+1/2'
82 '-y+1/2, -z+1/2, -x+1/2'
83 'x+1/2, z+1/2, -y+1/2'
84 '-x+1/2, -z+1/2, y+1/2'
85 '-y+1/2, z+1/2, -x+1/2'
86 'y+1/2, -z+1/2, x+1/2'
87 '-x+1/2, z+1/2, y+1/2'
88 'x+1/2, -z+1/2, -y+1/2'
89 '-y+1/2, -z+1/2, x+1/2'
90 'y+1/2, z+1/2, -x+1/2'
91 '-x+1/2, -z+1/2, -y+1/2'
92 'x+1/2, z+1/2, y+1/2'
93 'y+1/2, -z+1/2, -x+1/2'
94 '-y+1/2, z+1/2, x+1/2'
95 'x+1/2, -z+1/2, y+1/2'
96 '-x+1/2, z+1/2, -y+1/2'
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
Fe Fe0 8 0.25000000 0.25000000 0.25000000 1
Fe Fe1 2 0.00000000 0.00000000 0.00000000 1
Co Co2 6 0.00000000 0.00000000 0.50000000 1
|
data_Fe5Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 0.25278952 0.22583516 0.22321215 1.0
Fe Fe0 1 0.78214929 0.78170146 0.73941680 1.0
Fe Fe0 1 0.75428079 0.26138080 0.27409487 1.0
Fe Fe0 1 0.26878085 0.76262337 0.71623302 1.0
Fe Fe0 1 0.74350346 0.73309929 0.24539823 1.0
Fe Fe0 1 0.21978424 0.21536039 0.73960301 1.0
Fe Fe0 1 0.22481522 0.72735801 0.26464723 1.0
Fe Fe0 1 0.76305159 0.23008701 0.77903664 1.0
Fe Fe1 1 -0.03201519 0.02097774 0.03472868 1.0
Fe Fe1 1 0.52863420 0.50324211 0.46569455 1.0
Co Co2 1 -0.02346531 -0.03586467 0.48463413 1.0
Co Co2 1 0.51098619 -0.03538358 0.00848413 1.0
Co Co2 1 -0.03393615 0.51997548 -0.02208053 1.0
Co Co2 1 0.46392823 0.47720908 0.00825667 1.0
Co Co2 1 0.01585775 0.50243382 0.46641374 1.0
Co Co2 1 0.52550639 0.00777092 0.48588398 1.0
|
# generated using pymatgen
data_Fe5Co3
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 229
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1/2, -y+1/2, -z+1/2'
51 '-y+1/2, x+1/2, z+1/2'
52 'y+1/2, -x+1/2, -z+1/2'
53 '-x+1/2, -y+1/2, z+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'y+1/2, -x+1/2, z+1/2'
56 '-y+1/2, x+1/2, -z+1/2'
57 'x+1/2, -y+1/2, -z+1/2'
58 '-x+1/2, y+1/2, z+1/2'
59 '-y+1/2, -x+1/2, -z+1/2'
60 'y+1/2, x+1/2, z+1/2'
61 '-x+1/2, y+1/2, -z+1/2'
62 'x+1/2, -y+1/2, z+1/2'
63 'y+1/2, x+1/2, -z+1/2'
64 '-y+1/2, -x+1/2, z+1/2'
65 'z+1/2, x+1/2, y+1/2'
66 '-z+1/2, -x+1/2, -y+1/2'
67 'z+1/2, -y+1/2, x+1/2'
68 '-z+1/2, y+1/2, -x+1/2'
69 'z+1/2, -x+1/2, -y+1/2'
70 '-z+1/2, x+1/2, y+1/2'
71 'z+1/2, y+1/2, -x+1/2'
72 '-z+1/2, -y+1/2, x+1/2'
73 '-z+1/2, x+1/2, -y+1/2'
74 'z+1/2, -x+1/2, y+1/2'
75 '-z+1/2, -y+1/2, -x+1/2'
76 'z+1/2, y+1/2, x+1/2'
77 '-z+1/2, -x+1/2, y+1/2'
78 'z+1/2, x+1/2, -y+1/2'
79 '-z+1/2, y+1/2, x+1/2'
80 'z+1/2, -y+1/2, -x+1/2'
81 'y+1/2, z+1/2, x+1/2'
82 '-y+1/2, -z+1/2, -x+1/2'
83 'x+1/2, z+1/2, -y+1/2'
84 '-x+1/2, -z+1/2, y+1/2'
85 '-y+1/2, z+1/2, -x+1/2'
86 'y+1/2, -z+1/2, x+1/2'
87 '-x+1/2, z+1/2, y+1/2'
88 'x+1/2, -z+1/2, -y+1/2'
89 '-y+1/2, -z+1/2, x+1/2'
90 'y+1/2, z+1/2, -x+1/2'
91 '-x+1/2, -z+1/2, -y+1/2'
92 'x+1/2, z+1/2, y+1/2'
93 'y+1/2, -z+1/2, -x+1/2'
94 '-y+1/2, z+1/2, x+1/2'
95 'x+1/2, -z+1/2, y+1/2'
96 '-x+1/2, z+1/2, -y+1/2'
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
Fe Fe0 8 0.25000000 0.25000000 0.25000000 1
Fe Fe1 2 0.00000000 0.00000000 0.00000000 1
Co Co2 6 0.00000000 0.00000000 0.50000000 1
|
data_Fe5Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 0.21398068 0.27538474 0.22408380 1.0
Fe Fe0 1 0.75477323 0.71645769 0.73803100 1.0
Fe Fe0 1 0.71968726 0.24507274 0.23309571 1.0
Fe Fe0 1 0.24652684 0.71709846 0.76546001 1.0
Fe Fe0 1 0.74184629 0.75556687 0.21505982 1.0
Fe Fe0 1 0.25317562 0.24833571 0.75656018 1.0
Fe Fe0 1 0.25498709 0.76941261 0.27700181 1.0
Fe Fe0 1 0.75665694 0.23749353 0.75284296 1.0
Fe Fe1 1 0.02034600 -0.01204300 -0.00223931 1.0
Fe Fe1 1 0.47555282 0.50727760 0.46928249 1.0
Co Co2 1 -0.01825168 -0.00756310 0.49809859 1.0
Co Co2 1 0.49054348 -0.00904951 0.01650812 1.0
Co Co2 1 -0.00217374 0.51309481 -0.02152146 1.0
Co Co2 1 0.52771319 0.51273221 -0.02503623 1.0
Co Co2 1 0.00930177 0.48696498 0.51751811 1.0
Co Co2 1 0.50745805 0.01633530 0.50422446 1.0
|
# generated using pymatgen
data_Fe5Co3
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 229
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1/2, -y+1/2, -z+1/2'
51 '-y+1/2, x+1/2, z+1/2'
52 'y+1/2, -x+1/2, -z+1/2'
53 '-x+1/2, -y+1/2, z+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'y+1/2, -x+1/2, z+1/2'
56 '-y+1/2, x+1/2, -z+1/2'
57 'x+1/2, -y+1/2, -z+1/2'
58 '-x+1/2, y+1/2, z+1/2'
59 '-y+1/2, -x+1/2, -z+1/2'
60 'y+1/2, x+1/2, z+1/2'
61 '-x+1/2, y+1/2, -z+1/2'
62 'x+1/2, -y+1/2, z+1/2'
63 'y+1/2, x+1/2, -z+1/2'
64 '-y+1/2, -x+1/2, z+1/2'
65 'z+1/2, x+1/2, y+1/2'
66 '-z+1/2, -x+1/2, -y+1/2'
67 'z+1/2, -y+1/2, x+1/2'
68 '-z+1/2, y+1/2, -x+1/2'
69 'z+1/2, -x+1/2, -y+1/2'
70 '-z+1/2, x+1/2, y+1/2'
71 'z+1/2, y+1/2, -x+1/2'
72 '-z+1/2, -y+1/2, x+1/2'
73 '-z+1/2, x+1/2, -y+1/2'
74 'z+1/2, -x+1/2, y+1/2'
75 '-z+1/2, -y+1/2, -x+1/2'
76 'z+1/2, y+1/2, x+1/2'
77 '-z+1/2, -x+1/2, y+1/2'
78 'z+1/2, x+1/2, -y+1/2'
79 '-z+1/2, y+1/2, x+1/2'
80 'z+1/2, -y+1/2, -x+1/2'
81 'y+1/2, z+1/2, x+1/2'
82 '-y+1/2, -z+1/2, -x+1/2'
83 'x+1/2, z+1/2, -y+1/2'
84 '-x+1/2, -z+1/2, y+1/2'
85 '-y+1/2, z+1/2, -x+1/2'
86 'y+1/2, -z+1/2, x+1/2'
87 '-x+1/2, z+1/2, y+1/2'
88 'x+1/2, -z+1/2, -y+1/2'
89 '-y+1/2, -z+1/2, x+1/2'
90 'y+1/2, z+1/2, -x+1/2'
91 '-x+1/2, -z+1/2, -y+1/2'
92 'x+1/2, z+1/2, y+1/2'
93 'y+1/2, -z+1/2, -x+1/2'
94 '-y+1/2, z+1/2, x+1/2'
95 'x+1/2, -z+1/2, y+1/2'
96 '-x+1/2, z+1/2, -y+1/2'
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
Fe Fe0 8 0.25000000 0.25000000 0.25000000 1
Fe Fe1 2 0.00000000 0.00000000 0.00000000 1
Co Co2 6 0.00000000 0.00000000 0.50000000 1
|
data_Fe5Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 0.22209598 0.23741358 0.23943803 1.0
Fe Fe0 1 0.71910913 0.73086461 0.78174092 1.0
Fe Fe0 1 0.78326862 0.27168585 0.21451565 1.0
Fe Fe0 1 0.21811499 0.77095373 0.77849624 1.0
Fe Fe0 1 0.78492349 0.73761843 0.26036661 1.0
Fe Fe0 1 0.26912992 0.22652643 0.75594244 1.0
Fe Fe0 1 0.25928744 0.77759316 0.22885102 1.0
Fe Fe0 1 0.74814840 0.22854987 0.75878620 1.0
Fe Fe1 1 -0.01719829 0.01094581 -0.01051474 1.0
Fe Fe1 1 0.47699180 0.52498058 0.47158215 1.0
Co Co2 1 -0.01123810 0.00017029 0.46752759 1.0
Co Co2 1 0.46586450 -0.03100410 0.01287153 1.0
Co Co2 1 -0.01503411 0.50087637 -0.02339658 1.0
Co Co2 1 0.52998764 0.53219047 -0.02316965 1.0
Co Co2 1 -0.03494393 0.48202801 0.46554702 1.0
Co Co2 1 0.50229210 0.02557574 0.50036005 1.0
|
# generated using pymatgen
data_Fe5Co3
_symmetry_space_group_name_H-M Im-3m
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 229
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1/2, -y+1/2, -z+1/2'
51 '-y+1/2, x+1/2, z+1/2'
52 'y+1/2, -x+1/2, -z+1/2'
53 '-x+1/2, -y+1/2, z+1/2'
54 'x+1/2, y+1/2, -z+1/2'
55 'y+1/2, -x+1/2, z+1/2'
56 '-y+1/2, x+1/2, -z+1/2'
57 'x+1/2, -y+1/2, -z+1/2'
58 '-x+1/2, y+1/2, z+1/2'
59 '-y+1/2, -x+1/2, -z+1/2'
60 'y+1/2, x+1/2, z+1/2'
61 '-x+1/2, y+1/2, -z+1/2'
62 'x+1/2, -y+1/2, z+1/2'
63 'y+1/2, x+1/2, -z+1/2'
64 '-y+1/2, -x+1/2, z+1/2'
65 'z+1/2, x+1/2, y+1/2'
66 '-z+1/2, -x+1/2, -y+1/2'
67 'z+1/2, -y+1/2, x+1/2'
68 '-z+1/2, y+1/2, -x+1/2'
69 'z+1/2, -x+1/2, -y+1/2'
70 '-z+1/2, x+1/2, y+1/2'
71 'z+1/2, y+1/2, -x+1/2'
72 '-z+1/2, -y+1/2, x+1/2'
73 '-z+1/2, x+1/2, -y+1/2'
74 'z+1/2, -x+1/2, y+1/2'
75 '-z+1/2, -y+1/2, -x+1/2'
76 'z+1/2, y+1/2, x+1/2'
77 '-z+1/2, -x+1/2, y+1/2'
78 'z+1/2, x+1/2, -y+1/2'
79 '-z+1/2, y+1/2, x+1/2'
80 'z+1/2, -y+1/2, -x+1/2'
81 'y+1/2, z+1/2, x+1/2'
82 '-y+1/2, -z+1/2, -x+1/2'
83 'x+1/2, z+1/2, -y+1/2'
84 '-x+1/2, -z+1/2, y+1/2'
85 '-y+1/2, z+1/2, -x+1/2'
86 'y+1/2, -z+1/2, x+1/2'
87 '-x+1/2, z+1/2, y+1/2'
88 'x+1/2, -z+1/2, -y+1/2'
89 '-y+1/2, -z+1/2, x+1/2'
90 'y+1/2, z+1/2, -x+1/2'
91 '-x+1/2, -z+1/2, -y+1/2'
92 'x+1/2, z+1/2, y+1/2'
93 'y+1/2, -z+1/2, -x+1/2'
94 '-y+1/2, z+1/2, x+1/2'
95 'x+1/2, -z+1/2, y+1/2'
96 '-x+1/2, z+1/2, -y+1/2'
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
Fe Fe0 8 0.25000000 0.25000000 0.25000000 1
Fe Fe1 2 0.00000000 0.00000000 0.00000000 1
Co Co2 6 0.00000000 0.00000000 0.50000000 1
|
data_Fe5Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54181600
_cell_length_b 5.54181600
_cell_length_c 5.54181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe5Co3
_chemical_formula_sum 'Fe10 Co6'
_cell_volume 170.19872665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 0.23678686 0.23201598 0.28082063 1.0
Fe Fe0 1 0.73646953 0.77695628 0.71673366 1.0
Fe Fe0 1 0.74937636 0.21541081 0.25154721 1.0
Fe Fe0 1 0.21557737 0.73665276 0.72493944 1.0
Fe Fe0 1 0.78014541 0.77501847 0.25348253 1.0
Fe Fe0 1 0.22027240 0.23236159 0.76494550 1.0
Fe Fe0 1 0.21639692 0.74059143 0.22920119 1.0
Fe Fe0 1 0.71743636 0.24719286 0.75118134 1.0
Fe Fe1 1 0.02971232 -0.00273541 0.02526991 1.0
Fe Fe1 1 0.51102396 0.50255510 0.47495471 1.0
Co Co2 1 -0.00098722 -0.03160441 0.50650502 1.0
Co Co2 1 0.51621214 0.02570509 -0.02912765 1.0
Co Co2 1 0.03070717 0.53096120 0.01677719 1.0
Co Co2 1 0.48674116 0.51073094 -0.02794364 1.0
Co Co2 1 -0.02676449 0.50675935 0.52870164 1.0
Co Co2 1 0.47466803 0.02282468 0.50165419 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 2 0.33333333 0.66666667 0.25000000 1
O O1 2 0.00000000 0.00000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.39121694 0.66107479 0.26723229 1.0
Ti Ti0 1 0.68018268 0.33391887 0.73582048 1.0
O O1 1 0.05814066 0.05510911 -0.02321191 1.0
O O1 1 0.01540908 -0.00605468 0.50488532 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 2 0.33333333 0.66666667 0.25000000 1
O O1 2 0.00000000 0.00000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.33407099 0.74413935 0.23980686 1.0
Ti Ti0 1 0.67385857 0.26028282 0.72845522 1.0
O O1 1 0.04794600 0.01318314 0.00058404 1.0
O O1 1 -0.04570744 -0.03220714 0.47656574 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 2 0.33333333 0.66666667 0.25000000 1
O O1 2 0.00000000 0.00000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.27033808 0.61546642 0.21473569 1.0
Ti Ti0 1 0.64513601 0.26681132 0.76488196 1.0
O O1 1 -0.02929941 -0.03380296 -0.01100051 1.0
O O1 1 -0.06953347 -0.00773482 0.49549492 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 2 0.33333333 0.66666667 0.25000000 1
O O1 2 0.00000000 0.00000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.34801163 0.66338611 0.25479971 1.0
Ti Ti0 1 0.67960933 0.35100424 0.77528173 1.0
O O1 1 0.00166754 0.02275899 0.02235183 1.0
O O1 1 -0.02039190 0.02324039 0.47386550 1.0
|
# generated using pymatgen
data_TiO
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764383
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 2 0.33333333 0.66666667 0.25000000 1
O O1 2 0.00000000 0.00000000 0.00000000 1
|
data_TiO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85160801
_cell_length_b 2.85160801
_cell_length_c 5.56750300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiO
_chemical_formula_sum 'Ti2 O2'
_cell_volume 39.20764374
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.37191308 0.72131134 0.25336343 1.0
Ti Ti0 1 0.63089422 0.32565315 0.76745223 1.0
O O1 1 0.05369059 0.03367662 -0.01565247 1.0
O O1 1 0.00076155 0.04871566 0.51798357 1.0
|
# generated using pymatgen
data_Ti3C2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11648991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 4 0.33333333 0.66666667 0.84387771 1
Ti Ti1 2 0.00000000 0.00000000 0.00000000 1
C C2 4 0.33333333 0.66666667 0.41410376 1
|
data_Ti3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11649029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.33562980 0.62342454 0.84072059 1.0
Ti Ti0 1 0.66700560 0.35089219 0.14792160 1.0
Ti Ti0 1 0.58177529 0.28672604 0.35579097 1.0
Ti Ti0 1 0.33783754 0.71707423 0.66647530 1.0
Ti Ti1 1 -0.06234767 -0.06333918 -0.00749291 1.0
Ti Ti1 1 -0.00307471 0.06274622 0.50687948 1.0
C C2 1 0.29927281 0.63342351 0.40971994 1.0
C C2 1 0.62723889 0.27702326 0.58917447 1.0
C C2 1 0.63971531 0.40205023 0.90174906 1.0
C C2 1 0.38386693 0.73169338 0.08014146 1.0
|
# generated using pymatgen
data_Ti3C2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11648991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 4 0.33333333 0.66666667 0.84387771 1
Ti Ti1 2 0.00000000 0.00000000 0.00000000 1
C C2 4 0.33333333 0.66666667 0.41410376 1
|
data_Ti3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11649029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.34386240 0.63138758 0.83921352 1.0
Ti Ti0 1 0.66238116 0.37435014 0.15215973 1.0
Ti Ti0 1 0.71416605 0.32684174 0.35632429 1.0
Ti Ti0 1 0.24253223 0.59656290 0.66629656 1.0
Ti Ti1 1 0.04271488 -0.00084437 0.00089173 1.0
Ti Ti1 1 0.05544706 0.00353418 0.49095714 1.0
C C2 1 0.37680683 0.72907915 0.42644867 1.0
C C2 1 0.61966875 0.34544940 0.58076334 1.0
C C2 1 0.59592728 0.26567670 0.90397399 1.0
C C2 1 0.36277114 0.62616786 0.09277119 1.0
|
# generated using pymatgen
data_Ti3C2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11648991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 4 0.33333333 0.66666667 0.84387771 1
Ti Ti1 2 0.00000000 0.00000000 0.00000000 1
C C2 4 0.33333333 0.66666667 0.41410376 1
|
data_Ti3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11649029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.30430253 0.60465326 0.85191236 1.0
Ti Ti0 1 0.75245346 0.40806863 0.15264800 1.0
Ti Ti0 1 0.66622253 0.39099130 0.35655099 1.0
Ti Ti0 1 0.27194775 0.66596836 0.66791043 1.0
Ti Ti1 1 0.04990208 0.07138271 0.00921326 1.0
Ti Ti1 1 -0.03343249 -0.07513895 0.50038312 1.0
C C2 1 0.37937890 0.73218019 0.41023369 1.0
C C2 1 0.64103721 0.33201874 0.58537000 1.0
C C2 1 0.64075705 0.33283245 0.90983252 1.0
C C2 1 0.35553845 0.68213054 0.08530789 1.0
|
# generated using pymatgen
data_Ti3C2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11648991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 4 0.33333333 0.66666667 0.84387771 1
Ti Ti1 2 0.00000000 0.00000000 0.00000000 1
C C2 4 0.33333333 0.66666667 0.41410376 1
|
data_Ti3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11649029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.36928195 0.72211637 0.85375207 1.0
Ti Ti0 1 0.65747646 0.34858282 0.16209916 1.0
Ti Ti0 1 0.57269135 0.27036273 0.34583810 1.0
Ti Ti0 1 0.34242537 0.69242663 0.65456205 1.0
Ti Ti1 1 0.04186995 0.02199322 0.00965329 1.0
Ti Ti1 1 0.08943036 0.06176600 0.49373373 1.0
C C2 1 0.32190836 0.64942340 0.42480904 1.0
C C2 1 0.69660250 0.33877294 0.58615644 1.0
C C2 1 0.68590110 0.32711446 0.92546502 1.0
C C2 1 0.35412164 0.71879818 0.07846949 1.0
|
# generated using pymatgen
data_Ti3C2
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11648991
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 'x-y, x, z+1/2'
4 '-x+y, -x, -z+1/2'
5 '-y, x-y, z'
6 'y, -x+y, -z'
7 '-x, -y, z+1/2'
8 'x, y, -z+1/2'
9 '-x+y, -x, z'
10 'x-y, x, -z'
11 'y, -x+y, z+1/2'
12 '-y, x-y, -z+1/2'
13 '-y, -x, -z+1/2'
14 'y, x, z+1/2'
15 '-x, -x+y, -z'
16 'x, x-y, z'
17 '-x+y, y, -z+1/2'
18 'x-y, -y, z+1/2'
19 'y, x, -z'
20 '-y, -x, z'
21 'x, x-y, -z+1/2'
22 '-x, -x+y, z+1/2'
23 'x-y, -y, -z'
24 '-x+y, y, z'
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
Ti Ti0 4 0.33333333 0.66666667 0.84387771 1
Ti Ti1 2 0.00000000 0.00000000 0.00000000 1
C C2 4 0.33333333 0.66666667 0.41410376 1
|
data_Ti3C2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06660497
_cell_length_b 3.06660497
_cell_length_c 15.11715007
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3C2
_chemical_formula_sum 'Ti6 C4'
_cell_volume 123.11649029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.29242300 0.71256758 0.83296780 1.0
Ti Ti0 1 0.65573560 0.31033239 0.14596257 1.0
Ti Ti0 1 0.63633639 0.36669267 0.34163679 1.0
Ti Ti0 1 0.30400388 0.59145195 0.64588946 1.0
Ti Ti1 1 -0.06040965 -0.03567612 -0.00692855 1.0
Ti Ti1 1 0.02885602 0.02741451 0.50482127 1.0
C C2 1 0.30271233 0.66483744 0.41185314 1.0
C C2 1 0.65405865 0.37573497 0.57296761 1.0
C C2 1 0.64766387 0.30641792 0.90125760 1.0
C C2 1 0.29900571 0.61405008 0.07475555 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Pb Pb0 2 0.33333333 0.66666667 0.00021575 1
Pb Pb1 2 0.33333333 0.66666667 0.74981199 1
I I2 2 0.00000000 0.00000000 0.06388922 1
I I3 2 0.00000000 0.00000000 0.31345658 1
I I4 2 0.33333333 0.66666667 0.18618371 1
I I5 2 0.33333333 0.66666667 0.43644175 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Pb Pb0 1 0.33795542 0.63336632 -0.00173796 1.0
Pb Pb0 1 0.68397754 0.30133667 0.49504946 1.0
Pb Pb1 1 0.36259431 0.70975449 0.74693895 1.0
Pb Pb1 1 0.72586480 0.36747106 0.25101940 1.0
I I2 1 0.00282144 0.00198452 0.06039731 1.0
I I2 1 -0.04714960 -0.01647122 0.56542703 1.0
I I3 1 -0.00500992 0.01409339 0.31984399 1.0
I I3 1 0.02219781 -0.03035455 0.81633233 1.0
I I4 1 0.36124021 0.66316790 0.18763470 1.0
I I4 1 0.62798083 0.28845709 0.68404612 1.0
I I5 1 0.27901973 0.63542961 0.44311426 1.0
I I5 1 0.66358537 0.37487624 0.93417027 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Pb Pb0 2 0.33333333 0.66666667 0.00021575 1
Pb Pb1 2 0.33333333 0.66666667 0.74981199 1
I I2 2 0.00000000 0.00000000 0.06388922 1
I I3 2 0.00000000 0.00000000 0.31345658 1
I I4 2 0.33333333 0.66666667 0.18618371 1
I I5 2 0.33333333 0.66666667 0.43644175 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Pb Pb0 1 0.32465067 0.64629879 0.00504114 1.0
Pb Pb0 1 0.68120948 0.30498681 0.49780941 1.0
Pb Pb1 1 0.31727292 0.66632322 0.74541447 1.0
Pb Pb1 1 0.64431266 0.37017260 0.24937370 1.0
I I2 1 0.01645612 -0.02495693 0.07054505 1.0
I I2 1 -0.03311989 -0.00182123 0.56446833 1.0
I I3 1 0.02066667 -0.02878671 0.31306411 1.0
I I3 1 -0.05201333 -0.01867264 0.80963939 1.0
I I4 1 0.28256674 0.63757400 0.18217444 1.0
I I4 1 0.65339130 0.33702299 0.68633549 1.0
I I5 1 0.34046589 0.70583620 0.44148789 1.0
I I5 1 0.71394973 0.34766292 0.93288230 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Pb Pb0 2 0.33333333 0.66666667 0.00021575 1
Pb Pb1 2 0.33333333 0.66666667 0.74981199 1
I I2 2 0.00000000 0.00000000 0.06388922 1
I I3 2 0.00000000 0.00000000 0.31345658 1
I I4 2 0.33333333 0.66666667 0.18618371 1
I I5 2 0.33333333 0.66666667 0.43644175 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Pb Pb0 1 0.29291005 0.64072693 -0.00425504 1.0
Pb Pb0 1 0.68840399 0.37936472 0.49339457 1.0
Pb Pb1 1 0.30492095 0.67452987 0.75272836 1.0
Pb Pb1 1 0.69409617 0.34000944 0.25020299 1.0
I I2 1 0.02028334 -0.01094815 0.06966044 1.0
I I2 1 0.01877018 0.00114797 0.56917110 1.0
I I3 1 -0.05671033 -0.04267663 0.31937268 1.0
I I3 1 -0.00974906 -0.04217753 0.81568312 1.0
I I4 1 0.27891921 0.63597059 0.18975416 1.0
I I4 1 0.67389349 0.34908565 0.68962921 1.0
I I5 1 0.28865431 0.63906533 0.43190086 1.0
I I5 1 0.71160000 0.36534041 0.93748412 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Pb Pb0 2 0.33333333 0.66666667 0.00021575 1
Pb Pb1 2 0.33333333 0.66666667 0.74981199 1
I I2 2 0.00000000 0.00000000 0.06388922 1
I I3 2 0.00000000 0.00000000 0.31345658 1
I I4 2 0.33333333 0.66666667 0.18618371 1
I I5 2 0.33333333 0.66666667 0.43644175 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Pb Pb0 1 0.33028717 0.65802833 0.00460801 1.0
Pb Pb0 1 0.60274736 0.29149684 0.49749662 1.0
Pb Pb1 1 0.33439525 0.70484420 0.75426659 1.0
Pb Pb1 1 0.68025701 0.36167640 0.25309605 1.0
I I2 1 -0.02618221 0.00660738 0.06735622 1.0
I I2 1 -0.04460746 -0.02728586 0.55941539 1.0
I I3 1 0.00742422 0.02080913 0.31432180 1.0
I I3 1 0.02299876 0.01375625 0.81241776 1.0
I I4 1 0.33527282 0.64180214 0.18133485 1.0
I I4 1 0.68071534 0.37093063 0.68889042 1.0
I I5 1 0.31477717 0.69784720 0.44223974 1.0
I I5 1 0.64068384 0.30397838 0.94100077 1.0
|
# generated using pymatgen
data_PbI2
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232280
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Pb Pb0 2 0.33333333 0.66666667 0.00021575 1
Pb Pb1 2 0.33333333 0.66666667 0.74981199 1
I I2 2 0.00000000 0.00000000 0.06388922 1
I I3 2 0.00000000 0.00000000 0.31345658 1
I I4 2 0.33333333 0.66666667 0.18618371 1
I I5 2 0.33333333 0.66666667 0.43644175 1
|
data_PbI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63169555
_cell_length_b 4.63169555
_cell_length_c 29.21884600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbI2
_chemical_formula_sum 'Pb4 I8'
_cell_volume 542.84232321
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Pb Pb0 1 0.35882046 0.66448261 -0.00303114 1.0
Pb Pb0 1 0.64492844 0.31310821 0.50123559 1.0
Pb Pb1 1 0.35882472 0.71409544 0.74843609 1.0
Pb Pb1 1 0.61173065 0.30429163 0.25503917 1.0
I I2 1 0.05229535 0.04213515 0.06303048 1.0
I I2 1 0.04047262 0.03664973 0.56624013 1.0
I I3 1 -0.04774114 -0.01790954 0.31979788 1.0
I I3 1 -0.03117155 -0.02908482 0.81244626 1.0
I I4 1 0.34538869 0.68212817 0.18601531 1.0
I I4 1 0.64018816 0.32529838 0.69233380 1.0
I I5 1 0.37379318 0.70076483 0.43802992 1.0
I I5 1 0.69150719 0.30519232 0.93605651 1.0
|
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 160
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61105012
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Fe Fe0 3 0.00000000 0.00000000 0.11620300 1
Fe Fe1 3 0.00000000 0.00000000 0.29765000 1
Fe Fe2 3 0.00000000 0.00000000 0.54042900 1
S S3 3 0.00000000 0.00000000 0.75035700 1
S S4 3 0.00000000 0.00000000 0.83240900 1
S S5 3 0.00000000 0.00000000 0.91516300 1
S S6 3 0.00000000 0.00000000 0.99779000 1
|
data_Fe3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61104986
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 -0.01914009 0.01431586 0.11556760 1.0
Fe Fe0 1 0.61442514 0.27112467 0.44598491 1.0
Fe Fe0 1 0.31671354 0.72507371 0.78740396 1.0
Fe Fe1 1 0.00212601 -0.04011008 0.30214198 1.0
Fe Fe1 1 0.61932280 0.36809520 0.62829304 1.0
Fe Fe1 1 0.31307482 0.61813265 0.96176013 1.0
Fe Fe2 1 0.01752030 -0.02729601 0.54128487 1.0
Fe Fe2 1 0.66547446 0.27953246 0.87311073 1.0
Fe Fe2 1 0.30103695 0.65452879 0.20749434 1.0
S S3 1 -0.06837732 -0.01995612 0.74965717 1.0
S S3 1 0.71272247 0.33910781 0.08226932 1.0
S S3 1 0.32013769 0.67220890 0.41493179 1.0
S S4 1 -0.00091539 -0.03817087 0.83642049 1.0
S S4 1 0.61760926 0.35074338 0.16410364 1.0
S S4 1 0.42729506 0.73180664 0.49996170 1.0
S S5 1 0.01959350 0.04595643 0.91145278 1.0
S S5 1 0.75281009 0.40816674 0.24341666 1.0
S S5 1 0.28550405 0.63535298 0.57801141 1.0
S S6 1 -0.04850469 -0.07491451 1.00164327 1.0
S S6 1 0.67461380 0.29730997 0.33600736 1.0
S S6 1 0.30923741 0.61854101 0.66518358 1.0
|
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 160
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61105012
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Fe Fe0 3 0.00000000 0.00000000 0.11620300 1
Fe Fe1 3 0.00000000 0.00000000 0.29765000 1
Fe Fe2 3 0.00000000 0.00000000 0.54042900 1
S S3 3 0.00000000 0.00000000 0.75035700 1
S S4 3 0.00000000 0.00000000 0.83240900 1
S S5 3 0.00000000 0.00000000 0.91516300 1
S S6 3 0.00000000 0.00000000 0.99779000 1
|
data_Fe3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61104986
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 -0.02641452 -0.05963379 0.11223227 1.0
Fe Fe0 1 0.70352555 0.31088649 0.44629287 1.0
Fe Fe0 1 0.37538763 0.65477209 0.78733815 1.0
Fe Fe1 1 -0.03158682 0.02039861 0.29721687 1.0
Fe Fe1 1 0.71739718 0.40606663 0.63436691 1.0
Fe Fe1 1 0.33048208 0.67633318 0.96746253 1.0
Fe Fe2 1 0.06575080 0.00198971 0.53766797 1.0
Fe Fe2 1 0.69281043 0.33668133 0.87404365 1.0
Fe Fe2 1 0.38224020 0.73152778 0.20245831 1.0
S S3 1 0.01427645 -0.02033895 0.75159739 1.0
S S3 1 0.69801158 0.38363578 0.08053450 1.0
S S3 1 0.32690005 0.59578295 0.41846428 1.0
S S4 1 -0.07035758 -0.01466496 0.83157234 1.0
S S4 1 0.67446730 0.38499630 0.16253568 1.0
S S4 1 0.33763665 0.65719122 0.50264051 1.0
S S5 1 -0.06058443 -0.02131196 0.91244740 1.0
S S5 1 0.68284525 0.37777520 0.24954580 1.0
S S5 1 0.32748942 0.62670877 0.58180693 1.0
S S6 1 0.03534548 0.03806601 0.99280152 1.0
S S6 1 0.69645434 0.39989873 0.33301073 1.0
S S6 1 0.31156144 0.67571477 0.66583173 1.0
|
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 160
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61105012
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Fe Fe0 3 0.00000000 0.00000000 0.11620300 1
Fe Fe1 3 0.00000000 0.00000000 0.29765000 1
Fe Fe2 3 0.00000000 0.00000000 0.54042900 1
S S3 3 0.00000000 0.00000000 0.75035700 1
S S4 3 0.00000000 0.00000000 0.83240900 1
S S5 3 0.00000000 0.00000000 0.91516300 1
S S6 3 0.00000000 0.00000000 0.99779000 1
|
data_Fe3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61104986
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 0.05128574 0.03074441 0.11432708 1.0
Fe Fe0 1 0.64595108 0.30694202 0.44942181 1.0
Fe Fe0 1 0.30735653 0.64589868 0.78647328 1.0
Fe Fe1 1 0.00256742 -0.00970738 0.30163289 1.0
Fe Fe1 1 0.60628816 0.32719313 0.63463633 1.0
Fe Fe1 1 0.24069204 0.60445586 0.96119160 1.0
Fe Fe2 1 -0.02362988 0.06734204 0.54088158 1.0
Fe Fe2 1 0.58697955 0.26688348 0.87667167 1.0
Fe Fe2 1 0.34593878 0.62995165 0.20231865 1.0
S S3 1 -0.02117425 0.01263370 0.74809200 1.0
S S3 1 0.62319284 0.28138697 0.08085975 1.0
S S3 1 0.31471251 0.69501739 0.41657679 1.0
S S4 1 -0.06395279 -0.06650513 0.83211689 1.0
S S4 1 0.61766930 0.33679539 0.16618523 1.0
S S4 1 0.36198397 0.70057725 0.49416155 1.0
S S5 1 0.02946846 -0.05793798 0.91163277 1.0
S S5 1 0.62602199 0.35912260 0.24622228 1.0
S S5 1 0.27678245 0.66779005 0.57946692 1.0
S S6 1 -0.03075644 0.04808091 0.99428219 1.0
S S6 1 0.63565366 0.40042077 0.32995050 1.0
S S6 1 0.37195570 0.62974178 0.66493160 1.0
|
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 160
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61105012
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Fe Fe0 3 0.00000000 0.00000000 0.11620300 1
Fe Fe1 3 0.00000000 0.00000000 0.29765000 1
Fe Fe2 3 0.00000000 0.00000000 0.54042900 1
S S3 3 0.00000000 0.00000000 0.75035700 1
S S4 3 0.00000000 0.00000000 0.83240900 1
S S5 3 0.00000000 0.00000000 0.91516300 1
S S6 3 0.00000000 0.00000000 0.99779000 1
|
data_Fe3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61104986
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 -0.02673868 0.07118283 0.11948439 1.0
Fe Fe0 1 0.63480778 0.32721678 0.45200290 1.0
Fe Fe0 1 0.33289439 0.70164028 0.78152062 1.0
Fe Fe1 1 0.01042294 0.01055766 0.29347563 1.0
Fe Fe1 1 0.60403131 0.33077729 0.62955430 1.0
Fe Fe1 1 0.41527197 0.73158782 0.96499869 1.0
Fe Fe2 1 0.03789166 0.03530474 0.53521464 1.0
Fe Fe2 1 0.65962287 0.39615463 0.87719416 1.0
Fe Fe2 1 0.32486106 0.63040895 0.20231059 1.0
S S3 1 -0.01249090 0.06482612 0.74535723 1.0
S S3 1 0.70137952 0.30897009 0.08374844 1.0
S S3 1 0.37912752 0.71822632 0.41370720 1.0
S S4 1 0.06912453 0.06714336 0.83613792 1.0
S S4 1 0.75869963 0.39045886 0.16883585 1.0
S S4 1 0.25633430 0.59948322 0.49624596 1.0
S S5 1 -0.04529383 -0.07456436 0.91244776 1.0
S S5 1 0.65865325 0.38031124 0.24769615 1.0
S S5 1 0.33163768 0.69084973 0.58370853 1.0
S S6 1 0.00071982 -0.05302201 1.00278694 1.0
S S6 1 0.68096221 0.37569933 0.32891202 1.0
S S6 1 0.38681046 0.70091842 0.65986613 1.0
|
# generated using pymatgen
data_Fe3S4
_symmetry_space_group_name_H-M R3m
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 160
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61105012
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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
Fe Fe0 3 0.00000000 0.00000000 0.11620300 1
Fe Fe1 3 0.00000000 0.00000000 0.29765000 1
Fe Fe2 3 0.00000000 0.00000000 0.54042900 1
S S3 3 0.00000000 0.00000000 0.75035700 1
S S4 3 0.00000000 0.00000000 0.83240900 1
S S5 3 0.00000000 0.00000000 0.91516300 1
S S6 3 0.00000000 0.00000000 0.99779000 1
|
data_Fe3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08099560
_cell_length_b 3.08099560
_cell_length_c 37.78366775
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3S4
_chemical_formula_sum 'Fe9 S12'
_cell_volume 310.61104986
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Fe Fe0 1 -0.02282364 0.07221756 0.11895640 1.0
Fe Fe0 1 0.65444991 0.40501173 0.45218959 1.0
Fe Fe0 1 0.27461522 0.64181628 0.78089376 1.0
Fe Fe1 1 -0.03420583 0.04276624 0.29567895 1.0
Fe Fe1 1 0.69483890 0.34787133 0.62732575 1.0
Fe Fe1 1 0.32345392 0.62884609 0.96370446 1.0
Fe Fe2 1 -0.05136398 -0.00354887 0.54029611 1.0
Fe Fe2 1 0.67388945 0.27207273 0.87608115 1.0
Fe Fe2 1 0.31283080 0.67943957 0.20653442 1.0
S S3 1 -0.01466528 -0.00183398 0.75267309 1.0
S S3 1 0.64708397 0.35935430 0.08018124 1.0
S S3 1 0.28108721 0.63105612 0.42138917 1.0
S S4 1 -0.07901136 -0.06675271 0.83477265 1.0
S S4 1 0.61252075 0.32513977 0.16952441 1.0
S S4 1 0.24190301 0.60665604 0.49881000 1.0
S S5 1 -0.03139749 -0.07105055 0.91862183 1.0
S S5 1 0.72086875 0.37140585 0.24996043 1.0
S S5 1 0.31526728 0.69270241 0.58373109 1.0
S S6 1 -0.04250319 -0.00277034 1.00231896 1.0
S S6 1 0.64356926 0.27815445 0.33071292 1.0
S S6 1 0.35452489 0.72989687 0.66500540 1.0
|
# generated using pymatgen
data_MgH
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Mg Mg0 2 0.33333333 0.66666667 0.37504400 1
H H1 2 0.33333333 0.66666667 0.99995900 1
|
data_MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Mg Mg0 1 0.31045482 0.63411935 0.39888523 1.0
Mg Mg0 1 0.64870290 0.31687333 0.85608878 1.0
H H1 1 0.37458259 0.66639509 1.03291917 1.0
H H1 1 0.68463046 0.31792916 0.46870430 1.0
|
# generated using pymatgen
data_MgH
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Mg Mg0 2 0.33333333 0.66666667 0.37504400 1
H H1 2 0.33333333 0.66666667 0.99995900 1
|
data_MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Mg Mg0 1 0.40072846 0.72032741 0.38800789 1.0
Mg Mg0 1 0.58413510 0.28299768 0.87423887 1.0
H H1 1 0.30889492 0.68482213 0.99020548 1.0
H H1 1 0.72637181 0.36682839 0.52169648 1.0
|
# generated using pymatgen
data_MgH
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Mg Mg0 2 0.33333333 0.66666667 0.37504400 1
H H1 2 0.33333333 0.66666667 0.99995900 1
|
data_MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Mg Mg0 1 0.35186730 0.62601203 0.40062397 1.0
Mg Mg0 1 0.63162688 0.36912911 0.85634565 1.0
H H1 1 0.28625281 0.63176825 1.01477132 1.0
H H1 1 0.68099641 0.28740335 0.48833404 1.0
|
# generated using pymatgen
data_MgH
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Mg Mg0 2 0.33333333 0.66666667 0.37504400 1
H H1 2 0.33333333 0.66666667 0.99995900 1
|
data_MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Mg Mg0 1 0.38799260 0.67424779 0.40018420 1.0
Mg Mg0 1 0.63708874 0.31124992 0.86705459 1.0
H H1 1 0.27511223 0.62616732 0.97371238 1.0
H H1 1 0.72405779 0.38590404 0.48473824 1.0
|
# generated using pymatgen
data_MgH
_symmetry_space_group_name_H-M P6_3mc
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 186
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z+1/2'
3 '-y, x-y, z'
4 '-x, -y, z+1/2'
5 '-x+y, -x, z'
6 'y, -x+y, z+1/2'
7 'y, x, z+1/2'
8 'x, x-y, z'
9 'x-y, -y, z+1/2'
10 '-y, -x, z'
11 '-x, -x+y, z+1/2'
12 '-x+y, y, z'
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
Mg Mg0 2 0.33333333 0.66666667 0.37504400 1
H H1 2 0.33333333 0.66666667 0.99995900 1
|
data_MgH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.29230236
_cell_length_b 3.29230236
_cell_length_c 5.41666200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgH
_chemical_formula_sum 'Mg2 H2'
_cell_volume 50.84658558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Mg Mg0 1 0.32161211 0.67601927 0.38025692 1.0
Mg Mg0 1 0.69170136 0.29508622 0.84436800 1.0
H H1 1 0.32556756 0.67275906 0.97658168 1.0
H H1 1 0.66892789 0.32369260 0.48797769 1.0
|
# generated using pymatgen
data_SiC3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 139
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
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
Si Si0 2 0.00000000 0.00000000 0.00000000 1
C C1 4 0.00000000 0.50000000 0.25000000 1
C C2 2 0.00000000 0.00000000 0.50000000 1
|
data_SiC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Si Si0 1 -0.01767034 -0.03957857 0.00589622 1.0
Si Si0 1 0.53214574 0.48755178 0.49729079 1.0
C C1 1 -0.03581029 0.46893820 0.23666211 1.0
C C1 1 0.04391966 0.48542465 0.76109316 1.0
C C1 1 0.45738819 0.07568775 0.24190123 1.0
C C1 1 0.43925778 -0.03216964 0.76219725 1.0
C C2 1 -0.02880382 -0.00934499 0.50663615 1.0
C C2 1 0.52899453 0.51039423 0.00138154 1.0
|
# generated using pymatgen
data_SiC3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 139
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
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
Si Si0 2 0.00000000 0.00000000 0.00000000 1
C C1 4 0.00000000 0.50000000 0.25000000 1
C C2 2 0.00000000 0.00000000 0.50000000 1
|
data_SiC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Si Si0 1 0.02214786 0.01824499 -0.01280197 1.0
Si Si0 1 0.47094414 0.42527325 0.50778382 1.0
C C1 1 0.02217637 0.55221283 0.24543971 1.0
C C1 1 0.06854935 0.44211705 0.73696854 1.0
C C1 1 0.49552248 0.06493463 0.23857616 1.0
C C1 1 0.51988651 0.05602943 0.74705896 1.0
C C2 1 -0.03676853 -0.06525625 0.49367296 1.0
C C2 1 0.50430257 0.48925099 -0.01340787 1.0
|
# generated using pymatgen
data_SiC3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 139
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
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
Si Si0 2 0.00000000 0.00000000 0.00000000 1
C C1 4 0.00000000 0.50000000 0.25000000 1
C C2 2 0.00000000 0.00000000 0.50000000 1
|
data_SiC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Si Si0 1 -0.03176579 -0.05257588 -0.00015571 1.0
Si Si0 1 0.57562697 0.45217647 0.51091162 1.0
C C1 1 -0.01941753 0.57221897 0.24141922 1.0
C C1 1 0.04607791 0.57627452 0.74416490 1.0
C C1 1 0.43557550 -0.07429442 0.25473979 1.0
C C1 1 0.57270471 -0.01574988 0.76307582 1.0
C C2 1 -0.05363573 -0.02193476 0.51001778 1.0
C C2 1 0.49144257 0.48037005 0.01327948 1.0
|
# generated using pymatgen
data_SiC3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 139
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
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
Si Si0 2 0.00000000 0.00000000 0.00000000 1
C C1 4 0.00000000 0.50000000 0.25000000 1
C C2 2 0.00000000 0.00000000 0.50000000 1
|
data_SiC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Si Si0 1 0.05363236 0.00394257 -0.00229828 1.0
Si Si0 1 0.46839696 0.42278283 0.48697000 1.0
C C1 1 0.03565211 0.47707044 0.25097187 1.0
C C1 1 0.01284970 0.45302269 0.75451889 1.0
C C1 1 0.47101602 -0.01719664 0.25497166 1.0
C C1 1 0.53550210 0.07486268 0.76035587 1.0
C C2 1 0.04727065 -0.03493468 0.50746999 1.0
C C2 1 0.49591694 0.55361502 -0.00443327 1.0
|
# generated using pymatgen
data_SiC3
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 139
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, -z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -y+1/2, z+1/2'
22 'x+1/2, y+1/2, -z+1/2'
23 'y+1/2, -x+1/2, z+1/2'
24 '-y+1/2, x+1/2, -z+1/2'
25 'x+1/2, -y+1/2, -z+1/2'
26 '-x+1/2, y+1/2, z+1/2'
27 '-y+1/2, -x+1/2, -z+1/2'
28 'y+1/2, x+1/2, z+1/2'
29 '-x+1/2, y+1/2, -z+1/2'
30 'x+1/2, -y+1/2, z+1/2'
31 'y+1/2, x+1/2, -z+1/2'
32 '-y+1/2, -x+1/2, z+1/2'
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
Si Si0 2 0.00000000 0.00000000 0.00000000 1
C C1 4 0.00000000 0.50000000 0.25000000 1
C C2 2 0.00000000 0.00000000 0.50000000 1
|
data_SiC3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.55524400
_cell_length_b 2.55524400
_cell_length_c 14.15910600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC3
_chemical_formula_sum 'Si2 C6'
_cell_volume 92.44865293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Si Si0 1 -0.01140265 -0.01990137 -0.00770508 1.0
Si Si0 1 0.53652360 0.42809070 0.50695387 1.0
C C1 1 -0.04360789 0.45132354 0.24917937 1.0
C C1 1 0.04586170 0.48351657 0.74441228 1.0
C C1 1 0.47344093 0.06941584 0.25305906 1.0
C C1 1 0.44486312 -0.03712128 0.74096262 1.0
C C2 1 0.04013829 -0.06422769 0.49467486 1.0
C C2 1 0.53483408 0.51077763 0.00903275 1.0
|
# generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
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
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
N N1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229259
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.04523189 -0.01381798 -0.01421816 1.0
Ti Ti0 1 0.48104342 0.52572477 -0.01653743 1.0
Ti Ti0 1 0.46998216 0.03254723 0.54695107 1.0
Ti Ti0 1 -0.00538926 0.50689185 0.50503651 1.0
N N1 1 0.01484212 -0.00629723 0.47202151 1.0
N N1 1 0.46762330 -0.00433095 -0.02092190 1.0
N N1 1 -0.02887250 0.50562384 0.03892856 1.0
N N1 1 0.51213474 0.47846871 0.49527971 1.0
|
# generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
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
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
N N1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229259
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 -0.02480852 0.00895209 0.03665035 1.0
Ti Ti0 1 0.45408765 0.52049622 0.02902133 1.0
Ti Ti0 1 0.52411404 0.04058885 0.48061554 1.0
Ti Ti0 1 -0.01682691 0.53540774 0.45906251 1.0
N N1 1 -0.00065644 -0.02897019 0.46564429 1.0
N N1 1 0.50400601 -0.02930681 0.03701019 1.0
N N1 1 -0.00851425 0.48006486 -0.00949722 1.0
N N1 1 0.51599477 0.52564149 0.50830346 1.0
|
# generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
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
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
N N1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229259
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.00703765 -0.03317895 0.04510321 1.0
Ti Ti0 1 0.46209875 0.46480260 -0.01945706 1.0
Ti Ti0 1 0.53993373 -0.02961891 0.51874738 1.0
Ti Ti0 1 -0.02930159 0.46178585 0.49604612 1.0
N N1 1 -0.02450548 0.01834583 0.49126328 1.0
N N1 1 0.52287410 -0.00886254 0.02632326 1.0
N N1 1 0.02596396 0.50903237 -0.04428875 1.0
N N1 1 0.46270097 0.50038765 0.51317013 1.0
|
# generated using pymatgen
data_TiN
_symmetry_space_group_name_H-M Fm-3m
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 225
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229268
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-y, x, z'
4 'y, -x, -z'
5 '-x, -y, z'
6 'x, y, -z'
7 'y, -x, z'
8 '-y, x, -z'
9 'x, -y, -z'
10 '-x, y, z'
11 '-y, -x, -z'
12 'y, x, z'
13 '-x, y, -z'
14 'x, -y, z'
15 'y, x, -z'
16 '-y, -x, z'
17 'z, x, y'
18 '-z, -x, -y'
19 'z, -y, x'
20 '-z, y, -x'
21 'z, -x, -y'
22 '-z, x, y'
23 'z, y, -x'
24 '-z, -y, x'
25 '-z, x, -y'
26 'z, -x, y'
27 '-z, -y, -x'
28 'z, y, x'
29 '-z, -x, y'
30 'z, x, -y'
31 '-z, y, x'
32 'z, -y, -x'
33 'y, z, x'
34 '-y, -z, -x'
35 'x, z, -y'
36 '-x, -z, y'
37 '-y, z, -x'
38 'y, -z, x'
39 '-x, z, y'
40 'x, -z, -y'
41 '-y, -z, x'
42 'y, z, -x'
43 '-x, -z, -y'
44 'x, z, y'
45 'y, -z, -x'
46 '-y, z, x'
47 'x, -z, y'
48 '-x, z, -y'
49 'x+1/2, y+1/2, z'
50 '-x+1/2, -y+1/2, -z'
51 '-y+1/2, x+1/2, z'
52 'y+1/2, -x+1/2, -z'
53 '-x+1/2, -y+1/2, z'
54 'x+1/2, y+1/2, -z'
55 'y+1/2, -x+1/2, z'
56 '-y+1/2, x+1/2, -z'
57 'x+1/2, -y+1/2, -z'
58 '-x+1/2, y+1/2, z'
59 '-y+1/2, -x+1/2, -z'
60 'y+1/2, x+1/2, z'
61 '-x+1/2, y+1/2, -z'
62 'x+1/2, -y+1/2, z'
63 'y+1/2, x+1/2, -z'
64 '-y+1/2, -x+1/2, z'
65 'z+1/2, x+1/2, y'
66 '-z+1/2, -x+1/2, -y'
67 'z+1/2, -y+1/2, x'
68 '-z+1/2, y+1/2, -x'
69 'z+1/2, -x+1/2, -y'
70 '-z+1/2, x+1/2, y'
71 'z+1/2, y+1/2, -x'
72 '-z+1/2, -y+1/2, x'
73 '-z+1/2, x+1/2, -y'
74 'z+1/2, -x+1/2, y'
75 '-z+1/2, -y+1/2, -x'
76 'z+1/2, y+1/2, x'
77 '-z+1/2, -x+1/2, y'
78 'z+1/2, x+1/2, -y'
79 '-z+1/2, y+1/2, x'
80 'z+1/2, -y+1/2, -x'
81 'y+1/2, z+1/2, x'
82 '-y+1/2, -z+1/2, -x'
83 'x+1/2, z+1/2, -y'
84 '-x+1/2, -z+1/2, y'
85 '-y+1/2, z+1/2, -x'
86 'y+1/2, -z+1/2, x'
87 '-x+1/2, z+1/2, y'
88 'x+1/2, -z+1/2, -y'
89 '-y+1/2, -z+1/2, x'
90 'y+1/2, z+1/2, -x'
91 '-x+1/2, -z+1/2, -y'
92 'x+1/2, z+1/2, y'
93 'y+1/2, -z+1/2, -x'
94 '-y+1/2, z+1/2, x'
95 'x+1/2, -z+1/2, y'
96 '-x+1/2, z+1/2, -y'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, -z+1/2'
99 '-y+1/2, x, z+1/2'
100 'y+1/2, -x, -z+1/2'
101 '-x+1/2, -y, z+1/2'
102 'x+1/2, y, -z+1/2'
103 'y+1/2, -x, z+1/2'
104 '-y+1/2, x, -z+1/2'
105 'x+1/2, -y, -z+1/2'
106 '-x+1/2, y, z+1/2'
107 '-y+1/2, -x, -z+1/2'
108 'y+1/2, x, z+1/2'
109 '-x+1/2, y, -z+1/2'
110 'x+1/2, -y, z+1/2'
111 'y+1/2, x, -z+1/2'
112 '-y+1/2, -x, z+1/2'
113 'z+1/2, x, y+1/2'
114 '-z+1/2, -x, -y+1/2'
115 'z+1/2, -y, x+1/2'
116 '-z+1/2, y, -x+1/2'
117 'z+1/2, -x, -y+1/2'
118 '-z+1/2, x, y+1/2'
119 'z+1/2, y, -x+1/2'
120 '-z+1/2, -y, x+1/2'
121 '-z+1/2, x, -y+1/2'
122 'z+1/2, -x, y+1/2'
123 '-z+1/2, -y, -x+1/2'
124 'z+1/2, y, x+1/2'
125 '-z+1/2, -x, y+1/2'
126 'z+1/2, x, -y+1/2'
127 '-z+1/2, y, x+1/2'
128 'z+1/2, -y, -x+1/2'
129 'y+1/2, z, x+1/2'
130 '-y+1/2, -z, -x+1/2'
131 'x+1/2, z, -y+1/2'
132 '-x+1/2, -z, y+1/2'
133 '-y+1/2, z, -x+1/2'
134 'y+1/2, -z, x+1/2'
135 '-x+1/2, z, y+1/2'
136 'x+1/2, -z, -y+1/2'
137 '-y+1/2, -z, x+1/2'
138 'y+1/2, z, -x+1/2'
139 '-x+1/2, -z, -y+1/2'
140 'x+1/2, z, y+1/2'
141 'y+1/2, -z, -x+1/2'
142 '-y+1/2, z, x+1/2'
143 'x+1/2, -z, y+1/2'
144 '-x+1/2, z, -y+1/2'
145 'x, y+1/2, z+1/2'
146 '-x, -y+1/2, -z+1/2'
147 '-y, x+1/2, z+1/2'
148 'y, -x+1/2, -z+1/2'
149 '-x, -y+1/2, z+1/2'
150 'x, y+1/2, -z+1/2'
151 'y, -x+1/2, z+1/2'
152 '-y, x+1/2, -z+1/2'
153 'x, -y+1/2, -z+1/2'
154 '-x, y+1/2, z+1/2'
155 '-y, -x+1/2, -z+1/2'
156 'y, x+1/2, z+1/2'
157 '-x, y+1/2, -z+1/2'
158 'x, -y+1/2, z+1/2'
159 'y, x+1/2, -z+1/2'
160 '-y, -x+1/2, z+1/2'
161 'z, x+1/2, y+1/2'
162 '-z, -x+1/2, -y+1/2'
163 'z, -y+1/2, x+1/2'
164 '-z, y+1/2, -x+1/2'
165 'z, -x+1/2, -y+1/2'
166 '-z, x+1/2, y+1/2'
167 'z, y+1/2, -x+1/2'
168 '-z, -y+1/2, x+1/2'
169 '-z, x+1/2, -y+1/2'
170 'z, -x+1/2, y+1/2'
171 '-z, -y+1/2, -x+1/2'
172 'z, y+1/2, x+1/2'
173 '-z, -x+1/2, y+1/2'
174 'z, x+1/2, -y+1/2'
175 '-z, y+1/2, x+1/2'
176 'z, -y+1/2, -x+1/2'
177 'y, z+1/2, x+1/2'
178 '-y, -z+1/2, -x+1/2'
179 'x, z+1/2, -y+1/2'
180 '-x, -z+1/2, y+1/2'
181 '-y, z+1/2, -x+1/2'
182 'y, -z+1/2, x+1/2'
183 '-x, z+1/2, y+1/2'
184 'x, -z+1/2, -y+1/2'
185 '-y, -z+1/2, x+1/2'
186 'y, z+1/2, -x+1/2'
187 '-x, -z+1/2, -y+1/2'
188 'x, z+1/2, y+1/2'
189 'y, -z+1/2, -x+1/2'
190 '-y, z+1/2, x+1/2'
191 'x, -z+1/2, y+1/2'
192 '-x, z+1/2, -y+1/2'
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
Ti Ti0 4 0.00000000 0.00000000 0.00000000 1
N N1 4 0.00000000 0.00000000 0.50000000 1
|
data_TiN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24124690
_cell_length_b 4.24124690
_cell_length_c 4.24124690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiN
_chemical_formula_sum 'Ti4 N4'
_cell_volume 76.29229259
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
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
Ti Ti0 1 0.04352490 -0.01229899 -0.03574054 1.0
Ti Ti0 1 0.51650557 0.47254775 -0.03197959 1.0
Ti Ti0 1 0.47379770 0.04542031 0.50102239 1.0
Ti Ti0 1 -0.02956285 0.49466478 0.54064278 1.0
N N1 1 0.00649176 -0.02879545 0.53465238 1.0
N N1 1 0.47216986 0.00917184 -0.00337925 1.0
N N1 1 -0.02829423 0.50934101 0.04026553 1.0
N N1 1 0.45693576 0.46662757 0.51767068 1.0
|
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