ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-11775
|
mp-11775
|
RbUO3
|
# generated using pymatgen
data_RbUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36117700
_cell_length_b 4.36117700
_cell_length_c 4.36117700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbUO3
_chemical_formula_sum 'Rb1 U1 O3'
_cell_volume 82.94899702
_cell_formula_units_Z 1
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
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1
U U1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_RbUO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36117700
_cell_length_b 4.36117700
_cell_length_c 4.36117700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbUO3
_chemical_formula_sum 'Rb1 U1 O3'
_cell_volume 82.94899702
_cell_formula_units_Z 1
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
Rb Rb0 1 0.50000000 0.50000000 0.50000000 1.0
U U1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
2.1805885,
2.1805885,
2.1805885000000003
],
[
0,
0,
0
],
[
-1.335225363391264e-16,
2.1805885,
1.335225363391264e-16
],
[
0,
0,
2.1805885
],
[
2.1805885,
0,
1.335225363391264e-16
]
] |
[
[
4.361177,
0,
2.670450726782528e-16
],
[
-2.670450726782528e-16,
4.361177,
2.670450726782528e-16
],
[
0,
0,
4.361177
]
] |
[
37,
92,
8,
8,
8
] |
[
1,
1,
1
] | -3.304561
| 0.5077
| 0
| 221
| 221
|
[
"Rb",
"U",
"O"
] |
mp-1187527
|
mp-1187527
|
TlAgPd2
|
# generated using pymatgen
data_TlAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66362802
_cell_length_b 4.66362802
_cell_length_c 4.66362802
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgPd2
_chemical_formula_sum 'Tl1 Ag1 Pd2'
_cell_volume 71.72271349
_cell_formula_units_Z 1
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
Tl Tl0 1 0.74999900 0.74999900 0.74999900 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Pd Pd3 1 0.49999900 0.49999900 0.49999900 1
|
# generated using pymatgen
data_TlAgPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.59536600
_cell_length_b 6.59536600
_cell_length_c 6.59536600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgPd2
_chemical_formula_sum 'Tl4 Ag4 Pd8'
_cell_volume 286.89085341
_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
Tl Tl0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag7 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd8 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd13 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
1.3462626761860683,
0.9519628910985187,
2.3318140100000004
],
[
4.038820339120923,
2.8558772497865554,
6.99544203
],
[
0,
0,
0
],
[
2.6925361225597104,
1.903921974360703,
4.66362802
]
] |
[
[
4.038820339120922,
0,
2.3318140100000004
],
[
1.3462734463736408,
3.8078363330487406,
2.3318140100000004
],
[
0,
0,
4.66362802
]
] |
[
81,
47,
46,
46
] |
[
1,
1,
1
] | -0.156303
| 0
| 0.007283
| 225
| 225
|
[
"Ag",
"Pd",
"Tl"
] |
mp-977129
|
mp-977129
|
HgPd3
|
# generated using pymatgen
data_HgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74618819
_cell_length_b 5.74618819
_cell_length_c 4.69579000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000216
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPd3
_chemical_formula_sum 'Hg2 Pd6'
_cell_volume 134.27618043
_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
Hg Hg0 1 0.33333300 0.66666700 0.75000000 1
Hg Hg1 1 0.66666700 0.33333300 0.25000000 1
Pd Pd2 1 0.16465700 0.32931500 0.25000000 1
Pd Pd3 1 0.67068500 0.83534300 0.25000000 1
Pd Pd4 1 0.16465700 0.83534300 0.25000000 1
Pd Pd5 1 0.83534300 0.67068500 0.75000000 1
Pd Pd6 1 0.32931500 0.16465700 0.75000000 1
Pd Pd7 1 0.83534300 0.16465700 0.75000000 1
|
# generated using pymatgen
data_HgPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74618819
_cell_length_b 5.74618819
_cell_length_c 4.69579000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgPd3
_chemical_formula_sum 'Hg2 Pd6'
_cell_volume 134.27618345
_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
Hg Hg0 1 0.33333333 0.66666667 0.75000000 1.0
Hg Hg1 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd2 1 0.16465750 0.32931500 0.25000000 1.0
Pd Pd3 1 0.67068500 0.83534250 0.25000000 1.0
Pd Pd4 1 0.16465750 0.83534250 0.25000000 1.0
Pd Pd5 1 0.83534250 0.67068500 0.75000000 1.0
Pd Pd6 1 0.32931500 0.16465750 0.75000000 1.0
Pd Pd7 1 0.83534250 0.16465750 0.75000000 1.0
|
[
[
1.1739475000000013,
3.317563226102016,
1.2506918793682546e-7
],
[
3.5218425000000004,
1.6587816130510087,
2.8730941575345943
],
[
3.5218425000000018,
4.156954826972604,
-1.4538630288970582
],
[
3.5218425000000004,
1.6387850007056781,
0.0000029348748346806245
],
[
3.5218425000000018,
4.156954826972604,
1.453869088512261
],
[
1.1739474999999997,
0.8193900121804196,
4.326957311500841
],
[
1.1739475000000013,
3.3375598384473455,
2.873091347728948
],
[
1.1739475000000001,
0.8193900121804196,
1.4192251940915208
]
] |
[
[
4.69579,
0,
2.8753420964840745e-16
],
[
1.905227808624793e-15,
4.976344839153024,
-2.8730939073962176
],
[
0,
0,
5.74618819
]
] |
[
80,
80,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.11326
| 0
| 0.023854
| 194
| 194
|
[
"Hg",
"Pd"
] |
mp-1211182
|
mp-1211182
|
LiCr4InS8
|
# generated using pymatgen
data_LiCr4InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23152448
_cell_length_b 7.23152448
_cell_length_c 7.23152448
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCr4InS8
_chemical_formula_sum 'Li1 Cr4 In1 S8'
_cell_volume 267.40811633
_cell_formula_units_Z 1
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
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.37033300 0.37033300 0.37033300 1
Cr Cr2 1 0.37033300 0.37033300 0.88900000 1
Cr Cr3 1 0.37033300 0.88900000 0.37033300 1
Cr Cr4 1 0.88900000 0.37033300 0.37033300 1
In In5 1 0.75000000 0.75000000 0.75000000 1
S S6 1 0.13750800 0.13750800 0.13750800 1
S S7 1 0.13750800 0.13750800 0.58747600 1
S S8 1 0.13750800 0.58747600 0.13750800 1
S S9 1 0.58747600 0.13750800 0.13750800 1
S S10 1 0.60961100 0.60961100 0.60961100 1
S S11 1 0.60961100 0.60961100 0.17116800 1
S S12 1 0.60961100 0.17116800 0.60961100 1
S S13 1 0.17116800 0.60961100 0.60961100 1
|
# generated using pymatgen
data_LiCr4InS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.22692000
_cell_length_b 10.22692000
_cell_length_c 10.22692000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCr4InS8
_chemical_formula_sum 'Li4 Cr16 In4 S32'
_cell_volume 1069.63246414
_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
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr4 1 0.87033300 0.12966700 0.37033300 1.0
Cr Cr5 1 0.87033300 0.87033300 0.62966700 1.0
Cr Cr6 1 0.62966700 0.12966700 0.12966700 1.0
Cr Cr7 1 0.62966700 0.87033300 0.87033300 1.0
Cr Cr8 1 0.87033300 0.62966700 0.87033300 1.0
Cr Cr9 1 0.87033300 0.37033300 0.12966700 1.0
Cr Cr10 1 0.62966700 0.62966700 0.62966700 1.0
Cr Cr11 1 0.62966700 0.37033300 0.37033300 1.0
Cr Cr12 1 0.37033300 0.12966700 0.87033300 1.0
Cr Cr13 1 0.37033300 0.87033300 0.12966700 1.0
Cr Cr14 1 0.12966700 0.12966700 0.62966700 1.0
Cr Cr15 1 0.12966700 0.87033300 0.37033300 1.0
Cr Cr16 1 0.37033300 0.62966700 0.37033300 1.0
Cr Cr17 1 0.37033300 0.37033300 0.62966700 1.0
Cr Cr18 1 0.12966700 0.62966700 0.12966700 1.0
Cr Cr19 1 0.12966700 0.37033300 0.87033300 1.0
In In20 1 0.75000000 0.75000000 0.25000000 1.0
In In21 1 0.75000000 0.25000000 0.75000000 1.0
In In22 1 0.25000000 0.75000000 0.75000000 1.0
In In23 1 0.25000000 0.25000000 0.25000000 1.0
S S24 1 0.63750800 0.36249200 0.13750800 1.0
S S25 1 0.63750800 0.13750800 0.36249200 1.0
S S26 1 0.86249200 0.36249200 0.36249200 1.0
S S27 1 0.86249200 0.13750800 0.13750800 1.0
S S28 1 0.60961100 0.89038900 0.10961100 1.0
S S29 1 0.60961100 0.10961100 0.89038900 1.0
S S30 1 0.89038900 0.89038900 0.39038900 1.0
S S31 1 0.89038900 0.10961100 0.60961100 1.0
S S32 1 0.63750800 0.86249200 0.63750800 1.0
S S33 1 0.63750800 0.63750800 0.86249200 1.0
S S34 1 0.86249200 0.86249200 0.86249200 1.0
S S35 1 0.86249200 0.63750800 0.63750800 1.0
S S36 1 0.60961100 0.39038900 0.60961100 1.0
S S37 1 0.60961100 0.60961100 0.39038900 1.0
S S38 1 0.89038900 0.39038900 0.89038900 1.0
S S39 1 0.89038900 0.60961100 0.10961100 1.0
S S40 1 0.13750800 0.36249200 0.63750800 1.0
S S41 1 0.13750800 0.13750800 0.86249200 1.0
S S42 1 0.36249200 0.36249200 0.86249200 1.0
S S43 1 0.36249200 0.13750800 0.63750800 1.0
S S44 1 0.10961100 0.89038900 0.60961100 1.0
S S45 1 0.10961100 0.10961100 0.39038900 1.0
S S46 1 0.39038900 0.89038900 0.89038900 1.0
S S47 1 0.39038900 0.10961100 0.10961100 1.0
S S48 1 0.13750800 0.86249200 0.13750800 1.0
S S49 1 0.13750800 0.63750800 0.36249200 1.0
S S50 1 0.36249200 0.86249200 0.36249200 1.0
S S51 1 0.36249200 0.63750800 0.13750800 1.0
S S52 1 0.10961100 0.39038900 0.10961100 1.0
S S53 1 0.10961100 0.60961100 0.89038900 1.0
S S54 1 0.39038900 0.39038900 0.39038900 1.0
S S55 1 0.39038900 0.60961100 0.60961100 1.0
|
[
[
0,
0,
0
],
[
2.009620113796194,
3.7178782545742783,
7.231524479999999
],
[
4.175118430056762,
0.655401166422483,
7.23152448
],
[
5.257867588187046,
3.7178782545742797,
9.106901033734081
],
[
5.257867588187046,
3.7178782545742797,
5.356147926265921
],
[
2.0875613025896818,
1.47612875320379,
3.6157622399999996
],
[
4.384012339361701,
5.092596962432966,
10.84728672
],
[
6.262683907769052,
2.4357541511465577,
10.847286720000001
],
[
7.202019691972725,
5.092596962432967,
12.47426402360832
],
[
7.202019691972726,
5.092596962432967,
9.22030941639168
],
[
6.00568006068463,
2.3050577113378963,
7.231524480000001
],
[
4.175126780301972,
4.893850987101609,
7.231524480000001
],
[
3.2598501401106432,
2.3050577113378954,
5.646218836207679
],
[
3.2598501401106432,
2.305057711337895,
8.81683012379232
]
] |
[
[
6.262683907769053,
0,
3.615762240000001
],
[
2.0875613025896826,
5.904515012815152,
3.6157622400000005
],
[
0,
0,
7.231524479999999
]
] |
[
3,
24,
24,
24,
24,
49,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.073885
| 0.3692
| 0
| 216
| 216
|
[
"Cr",
"In",
"Li",
"S"
] |
mp-1212147
|
mp-1212147
|
HfTlCdF7
|
# generated using pymatgen
data_HfTlCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61703134
_cell_length_b 6.61703134
_cell_length_c 8.61429100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 117.20075197
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlCdF7
_chemical_formula_sum 'Hf2 Tl2 Cd2 F14'
_cell_volume 335.46569286
_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
Hf Hf0 1 0.69253200 0.30746800 0.75000000 1
Hf Hf1 1 0.30746800 0.69253200 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.00000000 0.00000000 0.50000000 1
Cd Cd4 1 0.30917200 0.69082800 0.75000000 1
Cd Cd5 1 0.69082800 0.30917200 0.25000000 1
F F6 1 0.34995700 0.06524200 0.75000000 1
F F7 1 0.65004300 0.93475800 0.25000000 1
F F8 1 0.93475800 0.65004300 0.75000000 1
F F9 1 0.06524200 0.34995700 0.25000000 1
F F10 1 0.51213700 0.48786300 0.75000000 1
F F11 1 0.48786300 0.51213700 0.25000000 1
F F12 1 0.70334000 0.29666000 0.98282000 1
F F13 1 0.29666000 0.70334000 0.01718000 1
F F14 1 0.29666000 0.70334000 0.48282000 1
F F15 1 0.70334000 0.29666000 0.51718000 1
F F16 1 0.66957300 0.97775100 0.75000000 1
F F17 1 0.33042700 0.02224900 0.25000000 1
F F18 1 0.02224900 0.33042700 0.75000000 1
F F19 1 0.97775100 0.66957300 0.25000000 1
|
# generated using pymatgen
data_HfTlCdF7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89500000
_cell_length_b 11.29599000
_cell_length_c 8.61429100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfTlCdF7
_chemical_formula_sum 'Hf4 Tl4 Cd4 F28'
_cell_volume 670.93138548
_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
Hf Hf0 1 0.50000000 0.80746800 0.75000000 1.0
Hf Hf1 1 0.50000000 0.19253200 0.25000000 1.0
Hf Hf2 1 0.00000000 0.30746800 0.75000000 1.0
Hf Hf3 1 0.00000000 0.69253200 0.25000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd8 1 0.50000000 0.19082800 0.75000000 1.0
Cd Cd9 1 0.50000000 0.80917200 0.25000000 1.0
Cd Cd10 1 0.00000000 0.69082800 0.75000000 1.0
Cd Cd11 1 0.00000000 0.30917200 0.25000000 1.0
F F12 1 0.20759950 0.85764250 0.75000000 1.0
F F13 1 0.79240050 0.14235750 0.25000000 1.0
F F14 1 0.79240050 0.85764250 0.75000000 1.0
F F15 1 0.20759950 0.14235750 0.25000000 1.0
F F16 1 0.50000000 0.98786300 0.75000000 1.0
F F17 1 0.50000000 0.01213700 0.25000000 1.0
F F18 1 0.50000000 0.79666000 0.98282000 1.0
F F19 1 0.50000000 0.20334000 0.01718000 1.0
F F20 1 0.50000000 0.20334000 0.48282000 1.0
F F21 1 0.50000000 0.79666000 0.51718000 1.0
F F22 1 0.82366200 0.15408900 0.75000000 1.0
F F23 1 0.17633800 0.84591100 0.25000000 1.0
F F24 1 0.17633800 0.15408900 0.75000000 1.0
F F25 1 0.82366200 0.84591100 0.25000000 1.0
F F26 1 0.70759950 0.35764250 0.75000000 1.0
F F27 1 0.29240050 0.64235750 0.25000000 1.0
F F28 1 0.29240050 0.35764250 0.75000000 1.0
F F29 1 0.70759950 0.64235750 0.25000000 1.0
F F30 1 0.00000000 0.48786300 0.75000000 1.0
F F31 1 0.00000000 0.51213700 0.25000000 1.0
F F32 1 0.00000000 0.29666000 0.98282000 1.0
F F33 1 0.00000000 0.70334000 0.01718000 1.0
F F34 1 0.00000000 0.70334000 0.48282000 1.0
F F35 1 0.00000000 0.29666000 0.51718000 1.0
F F36 1 0.32366200 0.65408900 0.75000000 1.0
F F37 1 0.67633800 0.34591100 0.25000000 1.0
F F38 1 0.67633800 0.65408900 0.75000000 1.0
F F39 1 0.32366200 0.34591100 0.25000000 1.0
|
[
[
-0.06018206897146778,
4.0757283294862265,
2.1535727500000004
],
[
3.6525048597367933,
1.8095279900574572,
6.46071825
],
[
0,
0,
0
],
[
0,
0,
4.3071455
],
[
3.636075334965537,
1.8195564668259592,
2.1535727500000004
],
[
-0.043752544200211754,
4.0656998527177235,
6.46071825
],
[
-0.626809571080239,
2.0595866458185488,
2.153572749999999
],
[
4.219132361845564,
3.825669673725135,
6.46071825
],
[
1.4739843892821138,
5.501290426744014,
2.1535727500000004
],
[
2.1183384014832107,
0.38396589279966875,
6.46071825
],
[
1.6791395983470212,
3.014057515722143,
2.1535727500000004
],
[
1.9131831924183038,
2.8711988038215397,
6.46071825
],
[
-0.16438999369431587,
4.139336179787853,
0.14799351938000016
],
[
3.7567127844596406,
1.7459201397558288,
8.46629748062
],
[
3.7567127844596406,
1.7459201397558288,
4.45513901938
],
[
-0.16438999369431587,
4.139336179787853,
4.159151980620001
],
[
4.444545832279632,
3.9406087296458217,
2.153572750000001
],
[
-0.8522230415143058,
1.9446475898978608,
6.46071825
],
[
2.1191490740702577,
0.13094106785352735,
2.153572749999999
],
[
1.4731737166950676,
5.754315251690155,
6.46071825
]
] |
[
[
6.61703134,
0,
4.0517631251943604e-16
],
[
-3.024708549234674,
5.885256319543683,
4.0517631251943604e-16
],
[
0,
0,
8.614291
]
] |
[
72,
72,
81,
81,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.282193
| 4.9416
| 0
| 63
| 63
|
[
"Cd",
"F",
"Hf",
"Tl"
] |
mp-1112111
|
mp-1112111
|
Cs2AlTlI6
|
# generated using pymatgen
data_Cs2AlTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71881470
_cell_length_b 8.71881470
_cell_length_c 8.71881470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlTlI6
_chemical_formula_sum 'Cs2 Al1 Tl1 I6'
_cell_volume 468.65941467
_cell_formula_units_Z 1
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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.00000000 0.00000000 0.00000000 1
Tl Tl3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.77360600 0.22639400 0.22639400 1
I I5 1 0.22639400 0.22639400 0.77360600 1
I I6 1 0.22639400 0.77360600 0.77360600 1
I I7 1 0.22639400 0.77360600 0.22639400 1
I I8 1 0.77360600 0.22639400 0.77360600 1
I I9 1 0.77360600 0.77360600 0.22639400 1
|
# generated using pymatgen
data_Cs2AlTlI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.33026600
_cell_length_b 12.33026600
_cell_length_c 12.33026600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlTlI6
_chemical_formula_sum 'Cs8 Al4 Tl4 I24'
_cell_volume 1874.63765711
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Al Al8 1 0.00000000 0.00000000 0.00000000 1.0
Al Al9 1 0.00000000 0.50000000 0.50000000 1.0
Al Al10 1 0.50000000 0.00000000 0.50000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.00000000 0.00000000 1.0
I I16 1 0.00000000 0.22639400 0.00000000 1.0
I I17 1 0.72639400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77360600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72639400 1.0
I I20 1 0.00000000 0.50000000 0.27360600 1.0
I I21 1 0.77360600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72639400 0.50000000 1.0
I I23 1 0.72639400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27360600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22639400 1.0
I I26 1 0.00000000 0.00000000 0.77360600 1.0
I I27 1 0.77360600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22639400 0.50000000 1.0
I I29 1 0.22639400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77360600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22639400 1.0
I I32 1 0.50000000 0.50000000 0.77360600 1.0
I I33 1 0.27360600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72639400 0.00000000 1.0
I I35 1 0.22639400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27360600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72639400 1.0
I I38 1 0.50000000 0.00000000 0.27360600 1.0
I I39 1 0.27360600 0.50000000 0.00000000 1.0
|
[
[
2.5169050070297323,
1.7797205980730986,
4.359407349999999
],
[
7.550715021089198,
5.339161794219298,
13.078222049999997
],
[
0,
0,
0
],
[
5.0338100140594655,
3.559441196146199,
8.7188147
],
[
3.6565293913527124,
5.507210131971752,
6.333294685191799
],
[
2.279248768645957,
1.611672260320645,
8.7188147
],
[
6.41109063676622,
1.611672260320645,
11.104334714808198
],
[
3.656529391352711,
5.507210131971753,
11.104334714808198
],
[
6.41109063676622,
1.6116722603206441,
6.333294685191799
],
[
7.7883712594729735,
5.507210131971752,
8.7188147
]
] |
[
[
7.550715021089199,
0,
4.359407349999999
],
[
2.516905007029732,
7.118882392292398,
4.359407349999999
],
[
0,
0,
8.7188147
]
] |
[
55,
55,
13,
81,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.218292
| 1.8482
| 0.059483
| 225
| 225
|
[
"Al",
"Cs",
"I",
"Tl"
] |
mp-17401
|
mp-17401
|
Rb3Sn4Au
|
# generated using pymatgen
data_Rb3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73913600
_cell_length_b 7.15903600
_cell_length_c 13.50312500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sn4Au
_chemical_formula_sum 'Rb6 Sn8 Au2'
_cell_volume 651.46795051
_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
Rb Rb0 1 0.54845700 0.00000000 0.00000000 1
Rb Rb1 1 0.45154300 0.50000000 0.50000000 1
Rb Rb2 1 0.82314900 0.50000000 0.74582800 1
Rb Rb3 1 0.82314900 0.50000000 0.25417200 1
Rb Rb4 1 0.17685100 0.00000000 0.75417200 1
Rb Rb5 1 0.17685100 0.00000000 0.24582800 1
Sn Sn6 1 0.32367900 0.50000000 0.88414600 1
Sn Sn7 1 0.32367900 0.50000000 0.11585400 1
Sn Sn8 1 0.03246000 0.27707200 0.00000000 1
Sn Sn9 1 0.03246000 0.72292800 0.00000000 1
Sn Sn10 1 0.96754000 0.77707200 0.50000000 1
Sn Sn11 1 0.96754000 0.22292800 0.50000000 1
Sn Sn12 1 0.67632100 0.00000000 0.38414600 1
Sn Sn13 1 0.67632100 0.00000000 0.61585400 1
Au Au14 1 0.67889400 0.50000000 0.00000000 1
Au Au15 1 0.32110600 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Rb3Sn4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73913600
_cell_length_b 7.15903600
_cell_length_c 13.50312500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Sn4Au
_chemical_formula_sum 'Rb6 Sn8 Au2'
_cell_volume 651.46795051
_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
Rb Rb0 1 0.54845700 0.00000000 0.00000000 1.0
Rb Rb1 1 0.45154300 0.50000000 0.50000000 1.0
Rb Rb2 1 0.82314900 0.50000000 0.74582800 1.0
Rb Rb3 1 0.82314900 0.50000000 0.25417200 1.0
Rb Rb4 1 0.17685100 0.00000000 0.75417200 1.0
Rb Rb5 1 0.17685100 0.00000000 0.24582800 1.0
Sn Sn6 1 0.32367900 0.50000000 0.88414600 1.0
Sn Sn7 1 0.32367900 0.50000000 0.11585400 1.0
Sn Sn8 1 0.03246000 0.27707200 0.00000000 1.0
Sn Sn9 1 0.03246000 0.72292800 0.00000000 1.0
Sn Sn10 1 0.96754000 0.77707200 0.50000000 1.0
Sn Sn11 1 0.96754000 0.22292800 0.50000000 1.0
Sn Sn12 1 0.67632100 0.00000000 0.38414600 1.0
Sn Sn13 1 0.67632100 0.00000000 0.61585400 1.0
Au Au14 1 0.67889400 0.50000000 0.00000000 1.0
Au Au15 1 0.32110600 0.00000000 0.50000000 1.0
|
[
[
3.696126313152,
0,
2.2632246293229523e-16
],
[
3.0430096868480003,
3.579518,
6.7515625
],
[
5.547313059264001,
3.579518,
10.071008712500001
],
[
5.547313059264001,
3.579518,
3.432116287500001
],
[
1.1918229407360001,
0,
10.1836787875
],
[
1.1918229407360001,
0,
3.3194462125
],
[
2.181316801344,
3.579518,
11.938733956250001
],
[
2.181316801344,
3.579518,
1.5643910437500004
],
[
0.21875235455999992,
1.983568422592,
1.348532545217454e-16
],
[
0.21875235455999972,
5.175467577408001,
3.3030070867907325e-16
],
[
6.52038364544,
5.563086422592,
6.751562500000001
],
[
6.52038364544,
1.595949577408,
6.751562500000001
],
[
4.5578191986559995,
0,
5.187171456250001
],
[
4.5578191986559995,
0,
8.31595354375
],
[
4.575158995584,
3.579518,
4.993299540361251e-16
],
[
2.163977004416,
0,
6.7515625
]
] |
[
[
6.739136,
0,
4.126530665709349e-16
],
[
-4.3836452611903357e-16,
7.159036,
4.3836452611903357e-16
],
[
0,
0,
13.503125
]
] |
[
37,
37,
37,
37,
37,
37,
50,
50,
50,
50,
50,
50,
50,
50,
79,
79
] |
[
1,
1,
1
] | -0.33685
| 1.1854
| 0
| 59
| 59
|
[
"Au",
"Rb",
"Sn"
] |
mp-1220560
|
mp-1220560
|
Nd2(InSn)3
|
# generated using pymatgen
data_Nd2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74043300
_cell_length_b 4.76608100
_cell_length_c 9.50085600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2(InSn)3
_chemical_formula_sum 'Nd2 In3 Sn3'
_cell_volume 214.65557256
_cell_formula_units_Z 1
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
Nd Nd0 1 0.00000000 0.00000000 0.24669500 1
Nd Nd1 1 0.00000000 0.00000000 0.75330500 1
In In2 1 0.50000000 0.50000000 0.25127600 1
In In3 1 0.50000000 0.50000000 0.74872400 1
In In4 1 0.00000000 0.50000000 0.50000000 1
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd2(InSn)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74043300
_cell_length_b 4.76608100
_cell_length_c 9.50085600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2(InSn)3
_chemical_formula_sum 'Nd2 In3 Sn3'
_cell_volume 214.65557256
_cell_formula_units_Z 1
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
Nd Nd0 1 0.00000000 0.00000000 0.24669500 1.0
Nd Nd1 1 0.00000000 0.00000000 0.75330500 1.0
In In2 1 0.50000000 0.50000000 0.25127600 1.0
In In3 1 0.50000000 0.50000000 0.74872400 1.0
In In4 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
2.34381367092
],
[
0,
0,
7.15704232908
],
[
2.3702165,
2.3830405,
2.3873370922560007
],
[
2.3702165,
2.3830405,
7.113518907744
],
[
-1.4591914602817541e-16,
2.3830405,
4.750428
],
[
-1.4591914602817541e-16,
2.3830405,
1.4591914602817541e-16
],
[
2.3702165,
0,
4.750428
],
[
2.3702165,
0,
1.4513390250056213e-16
]
] |
[
[
4.740433,
0,
2.9026780500112426e-16
],
[
-2.9183829205635083e-16,
4.766081,
2.9183829205635083e-16
],
[
0,
0,
9.500856
]
] |
[
60,
60,
49,
49,
49,
50,
50,
50
] |
[
1,
1,
1
] | -0.485083
| 0
| 0
| 47
| 47
|
[
"In",
"Nd",
"Sn"
] |
mp-1590
|
mp-1590
|
Be12Cr
|
# generated using pymatgen
data_Be12Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48865761
_cell_length_b 5.48865761
_cell_length_c 5.48865761
_cell_angle_alpha 98.10807518
_cell_angle_beta 98.10807518
_cell_angle_gamma 135.88289213
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be12Cr
_chemical_formula_sum 'Be12 Cr1'
_cell_volume 106.67761420
_cell_formula_units_Z 1
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
Be Be0 1 0.28871400 0.50000000 0.78871400 1
Be Be1 1 0.50000000 0.00000000 0.00000000 1
Be Be2 1 0.00000000 0.00000000 0.50000000 1
Be Be3 1 0.50000000 0.50000000 0.50000000 1
Be Be4 1 0.00000000 0.50000000 0.00000000 1
Be Be5 1 0.65184800 0.00000000 0.65184800 1
Be Be6 1 0.00000000 0.34815200 0.34815200 1
Be Be7 1 0.00000000 0.65184800 0.65184800 1
Be Be8 1 0.34815200 0.00000000 0.34815200 1
Be Be9 1 0.71128600 0.50000000 0.21128600 1
Be Be10 1 0.50000000 0.28871400 0.78871400 1
Be Be11 1 0.50000000 0.71128600 0.21128600 1
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Be12Cr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19395000
_cell_length_b 7.19395000
_cell_length_c 4.12257400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be12Cr
_chemical_formula_sum 'Be24 Cr2'
_cell_volume 213.35522802
_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
Be Be0 1 0.50000000 0.28871400 0.00000000 1.0
Be Be1 1 0.25000000 0.75000000 0.25000000 1.0
Be Be2 1 0.25000000 0.25000000 0.25000000 1.0
Be Be3 1 0.25000000 0.25000000 0.75000000 1.0
Be Be4 1 0.25000000 0.75000000 0.75000000 1.0
Be Be5 1 0.50000000 0.15184800 0.50000000 1.0
Be Be6 1 0.34815200 0.00000000 0.00000000 1.0
Be Be7 1 0.65184800 0.00000000 0.00000000 1.0
Be Be8 1 0.50000000 0.84815200 0.50000000 1.0
Be Be9 1 0.50000000 0.71128600 0.00000000 1.0
Be Be10 1 0.78871400 0.00000000 0.50000000 1.0
Be Be11 1 0.21128600 0.00000000 0.50000000 1.0
Be Be12 1 0.00000000 0.78871400 0.50000000 1.0
Be Be13 1 0.75000000 0.25000000 0.75000000 1.0
Be Be14 1 0.75000000 0.75000000 0.75000000 1.0
Be Be15 1 0.75000000 0.75000000 0.25000000 1.0
Be Be16 1 0.75000000 0.25000000 0.25000000 1.0
Be Be17 1 0.00000000 0.65184800 0.00000000 1.0
Be Be18 1 0.84815200 0.50000000 0.50000000 1.0
Be Be19 1 0.15184800 0.50000000 0.50000000 1.0
Be Be20 1 0.00000000 0.34815200 0.00000000 1.0
Be Be21 1 0.00000000 0.21128600 0.50000000 1.0
Be Be22 1 0.28871400 0.50000000 0.00000000 1.0
Be Be23 1 0.71128600 0.50000000 0.00000000 1.0
Cr Cr24 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr25 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.224444974171096,
4.012102010322601,
6.040791672038286
],
[
3.820803798568021,
7.448746814535721e-17,
4.292577718854498
],
[
2.8656028488695653,
2.5434454126100214,
1.161186685367999
],
[
0.9552009495855548,
2.5434454126100214,
5.87571983844075
],
[
3.8208037984551204,
5.086890825220043,
4.292577718808748
],
[
2.5755121412499427,
3.3158796106380346,
4.621407920588843
],
[
0.6651102420002202,
1.7710112145820085,
3.847283463675488
],
[
1.2452916571708896,
3.3158796106380337,
2.4154986032060113
],
[
3.1556935564891875,
1.7710112145820085,
3.189623060147155
],
[
1.506760723568035,
1.0747888148974418,
1.770239308697712
],
[
3.417162622786853,
4.012102010322601,
2.5443637655985443
],
[
2.314043074952278,
1.0747888148974416,
5.266667215137454
],
[
0,
0,
0
]
] |
[
[
3.820803798568021,
0,
1.5482489138544986
],
[
1.9104018991711091,
5.086890825220043,
0.7741244568814998
],
[
0,
0,
5.48865761
]
] |
[
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
4,
24
] |
[
1,
1,
1
] | -0.050615
| 0
| 0.000258
| 139
| 139
|
[
"Be",
"Cr"
] |
mp-1228909
|
mp-1228909
|
Al3SiPd4
|
# generated using pymatgen
data_Al3SiPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88875173
_cell_length_b 4.88875173
_cell_length_c 4.88875161
_cell_angle_alpha 90.59436367
_cell_angle_beta 90.59436367
_cell_angle_gamma 90.59436316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3SiPd4
_chemical_formula_sum 'Al3 Si1 Pd4'
_cell_volume 116.82165133
_cell_formula_units_Z 1
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
Al Al0 1 0.34231500 0.15736700 0.65009600 1
Al Al1 1 0.15736700 0.65009600 0.34231500 1
Al Al2 1 0.65009600 0.34231500 0.15736700 1
Si Si3 1 0.84370500 0.84370500 0.84370500 1
Pd Pd4 1 0.14343200 0.14343200 0.14343200 1
Pd Pd5 1 0.65544000 0.85144800 0.35619700 1
Pd Pd6 1 0.85144800 0.35619700 0.65544000 1
Pd Pd7 1 0.35619700 0.65544000 0.85144800 1
|
# generated using pymatgen
data_Al3SiPd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94950597
_cell_length_b 6.94950597
_cell_length_c 8.37926837
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al3SiPd4
_chemical_formula_sum 'Al9 Si3 Pd12'
_cell_volume 350.46495487
_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
Al Al0 1 0.95905567 0.73316333 0.38325933 1.0
Al Al1 1 0.77410767 0.04094433 0.38325933 1.0
Al Al2 1 0.26683667 0.22589233 0.38325933 1.0
Al Al3 1 0.62572233 0.06649667 0.71659267 1.0
Al Al4 1 0.44077433 0.37427767 0.71659267 1.0
Al Al5 1 0.93350333 0.55922567 0.71659267 1.0
Al Al6 1 0.29238900 0.39983000 0.04992600 1.0
Al Al7 1 0.10744100 0.70761100 0.04992600 1.0
Al Al8 1 0.60017000 0.89255900 0.04992600 1.0
Si Si9 1 0.00000000 0.00000000 0.84370500 1.0
Si Si10 1 0.66666667 0.33333333 0.17703833 1.0
Si Si11 1 0.33333333 0.66666667 0.51037167 1.0
Pd Pd12 1 0.00000000 0.00000000 0.14343200 1.0
Pd Pd13 1 0.03441167 0.26483133 0.62102833 1.0
Pd Pd14 1 0.23041967 0.96558833 0.62102833 1.0
Pd Pd15 1 0.73516867 0.76958033 0.62102833 1.0
Pd Pd16 1 0.66666667 0.33333333 0.47676533 1.0
Pd Pd17 1 0.70107833 0.59816467 0.95436167 1.0
Pd Pd18 1 0.89708633 0.29892167 0.95436167 1.0
Pd Pd19 1 0.40183533 0.10291367 0.95436167 1.0
Pd Pd20 1 0.33333333 0.66666667 0.81009867 1.0
Pd Pd21 1 0.36774500 0.93149800 0.28769500 1.0
Pd Pd22 1 0.56375300 0.63225500 0.28769500 1.0
Pd Pd23 1 0.06850200 0.43624700 0.28769500 1.0
|
[
[
4.0855008991279425,
3.2149090493024164,
1.6345080265507415
],
[
1.6673236797858766,
4.11897558396625,
3.1547814021565497
],
[
3.1971559582244753,
1.7104077726983482,
4.06832551394884
],
[
0.7560374960691367,
0.7640043635794057,
0.7482350374508792
],
[
4.143430857883796,
4.187092931331675,
4.100669820270798
],
[
0.7085388828945135,
1.684285124379666,
3.122385734316431
],
[
3.139611605475348,
0.7261548751940103,
1.64428550806332
],
[
1.6513880115401935,
3.147050777603327,
0.6761109170205231
]
] |
[
[
4.888488689065428,
0,
-0.05071306002773979
],
[
-0.05124184131510782,
4.888220119513774,
-0.05071306002773978
],
[
0,
0,
4.88875161
]
] |
[
13,
13,
13,
14,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.821388
| 0
| 0
| 146
| 146
|
[
"Al",
"Pd",
"Si"
] |
mp-570460
|
mp-570460
|
LaCo5
|
# generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03909562
_cell_length_b 5.03909631
_cell_length_c 7.90058600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.58073442
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5
_chemical_formula_sum 'La2 Co10'
_cell_volume 174.46750143
_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
La La0 1 0.00000000 0.00000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.62916400 0.30550400 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.76032800 1
Co Co4 1 0.30550400 0.62916400 0.50000000 1
Co Co5 1 0.69449600 0.37083600 0.50000000 1
Co Co6 1 0.37083600 0.69449600 0.00000000 1
Co Co7 1 0.50000000 0.00000000 0.26032800 1
Co Co8 1 0.50000000 0.00000000 0.73967200 1
Co Co9 1 0.00000000 0.50000000 0.23967200 1
Co Co10 1 0.50000000 0.50000000 0.75000000 1
Co Co11 1 0.50000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_LaCo5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07099591
_cell_length_b 8.70947490
_cell_length_c 7.90058600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCo5
_chemical_formula_sum 'La4 Co20'
_cell_volume 348.93500274
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.00000000 0.50000000 1.0
La La2 1 0.50000000 0.50000000 0.00000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Co Co4 1 0.46733400 0.83817000 0.50000000 1.0
Co Co5 1 0.25000000 0.25000000 0.26032800 1.0
Co Co6 1 0.46733400 0.16183000 0.00000000 1.0
Co Co7 1 0.53266600 0.83817000 0.00000000 1.0
Co Co8 1 0.53266600 0.16183000 0.50000000 1.0
Co Co9 1 0.25000000 0.75000000 0.76032800 1.0
Co Co10 1 0.25000000 0.75000000 0.23967200 1.0
Co Co11 1 0.25000000 0.25000000 0.73967200 1.0
Co Co12 1 0.50000000 0.00000000 0.25000000 1.0
Co Co13 1 0.50000000 0.00000000 0.75000000 1.0
Co Co14 1 0.96733400 0.33817000 0.50000000 1.0
Co Co15 1 0.75000000 0.75000000 0.26032800 1.0
Co Co16 1 0.96733400 0.66183000 0.00000000 1.0
Co Co17 1 0.03266600 0.33817000 0.00000000 1.0
Co Co18 1 0.03266600 0.66183000 0.50000000 1.0
Co Co19 1 0.75000000 0.25000000 0.76032800 1.0
Co Co20 1 0.75000000 0.25000000 0.23967200 1.0
Co Co21 1 0.75000000 0.75000000 0.73967200 1.0
Co Co22 1 0.00000000 0.50000000 0.25000000 1.0
Co Co23 1 0.00000000 0.50000000 0.75000000 1.0
|
[
[
0,
0,
3.950293
],
[
0,
0,
0
],
[
-0.025610876649426798,
2.7571883988050394,
7.900586
],
[
0.03200125826136446,
4.382304770783198,
1.8935492477920004
],
[
2.4104624636435994,
1.33881163669335,
3.9502930000000003
],
[
0.14108694961776438,
3.0434931340898475,
3.9502930000000003
],
[
2.577160289910791,
1.6251163719781578,
3.2871420093403483e-16
],
[
-1.2437734483693177,
2.191152385391599,
5.843842247792001
],
[
-1.2437734483693177,
2.191152385391599,
2.056743752208
],
[
0.03200125826136446,
4.382304770783198,
6.007036752208
],
[
1.2757747066306822,
2.191152385391599,
1.9751465000000001
],
[
1.2757747066306822,
2.191152385391599,
5.9254395
]
] |
[
[
5.03909631,
0,
3.0855565833183693e-16
],
[
-2.4875468967386354,
4.382304770783198,
3.0855561608152236e-16
],
[
0,
0,
7.900586
]
] |
[
57,
57,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.020401
| 0
| 0.030441
| 66
| 66
|
[
"La",
"Co"
] |
mp-989620
|
mp-989620
|
LaTaN3
|
# generated using pymatgen
data_LaTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76324700
_cell_length_b 7.11636800
_cell_length_c 8.33283623
_cell_angle_alpha 54.33877234
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTaN3
_chemical_formula_sum 'La4 Ta4 N12'
_cell_volume 277.67079811
_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
La La0 1 0.24447000 0.76080800 0.62270400 1
La La1 1 0.75553000 0.23919200 0.37729600 1
La La2 1 0.25553000 0.76080800 0.12270400 1
La La3 1 0.74447000 0.23919200 0.87729600 1
Ta Ta4 1 0.72557500 0.77204600 0.85883800 1
Ta Ta5 1 0.22557500 0.22795400 0.64116200 1
Ta Ta6 1 0.27442500 0.22795400 0.14116200 1
Ta Ta7 1 0.77442500 0.77204600 0.35883800 1
N N8 1 0.23421300 0.26936300 0.36328800 1
N N9 1 0.26578700 0.26936300 0.86328800 1
N N10 1 0.53666800 0.06152300 0.70863900 1
N N11 1 0.03666800 0.93847700 0.79136100 1
N N12 1 0.46333200 0.93847700 0.29136100 1
N N13 1 0.76578700 0.73063700 0.63671200 1
N N14 1 0.90068400 0.42086400 0.53785200 1
N N15 1 0.09931600 0.57913600 0.46214800 1
N N16 1 0.73421300 0.73063700 0.13671200 1
N N17 1 0.96333200 0.06152300 0.20863900 1
N N18 1 0.59931600 0.42086400 0.03785200 1
N N19 1 0.40068400 0.57913600 0.96214800 1
|
# generated using pymatgen
data_LaTaN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11636800
_cell_length_b 5.76324700
_cell_length_c 8.33283623
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.66122766
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaTaN3
_chemical_formula_sum 'La4 Ta4 N12'
_cell_volume 277.67079807
_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
La La0 1 0.76080800 0.75553000 0.37729600 1.0
La La1 1 0.23919200 0.24447000 0.62270400 1.0
La La2 1 0.76080800 0.74447000 0.87729600 1.0
La La3 1 0.23919200 0.25553000 0.12270400 1.0
Ta Ta4 1 0.77204600 0.27442500 0.14116200 1.0
Ta Ta5 1 0.22795400 0.77442500 0.35883800 1.0
Ta Ta6 1 0.22795400 0.72557500 0.85883800 1.0
Ta Ta7 1 0.77204600 0.22557500 0.64116200 1.0
N N8 1 0.26936300 0.76578700 0.63671200 1.0
N N9 1 0.26936300 0.73421300 0.13671200 1.0
N N10 1 0.06152300 0.46333200 0.29136100 1.0
N N11 1 0.93847700 0.96333200 0.20863900 1.0
N N12 1 0.93847700 0.53666800 0.70863900 1.0
N N13 1 0.73063700 0.23421300 0.36328800 1.0
N N14 1 0.42086400 0.09931600 0.46214800 1.0
N N15 1 0.57913600 0.90068400 0.53785200 1.0
N N16 1 0.73063700 0.26578700 0.86328800 1.0
N N17 1 0.06152300 0.03666800 0.79136100 1.0
N N18 1 0.42086400 0.40068400 0.96214800 1.0
N N19 1 0.57913600 0.59931600 0.03785200 1.0
|
[
[
1.40894099409,
2.5889694839085275,
3.5806121972133647
],
[
4.35430600591,
4.161717545202758,
1.3045064575369216
],
[
1.4726825059099993,
5.96431299846417,
-1.1138170523403745
],
[
4.29056449409,
0.7863740306471149,
5.998935707090661
],
[
4.181667942024999,
4.258900435673844,
4.708848291448727
],
[
1.3000444420249997,
5.867130107993083,
2.618829690676704
],
[
1.5815790579749995,
2.4917865934374412,
0.1762703633015606
],
[
4.463202557975,
0.8835569211182014,
2.266288964073583
],
[
1.349827369611,
4.270828899654283,
1.168134547999129
],
[
1.531796130389,
0.8954853850986416,
5.862563797552869
],
[
3.0929502409959997,
5.1991226237144055,
3.323243805161395
],
[
0.21132674099599968,
4.92690791995252,
4.004434176964034
],
[
2.670296759004,
1.5515644053968793,
1.561874849588892
],
[
4.413419630389,
2.479858129457001,
3.716984106751158
],
[
5.190864360948,
6.471991665801455,
1.6797398557669792
],
[
0.572382639052,
0.27869536330983097,
3.205378798983308
],
[
4.231450869611,
5.855201644012643,
-0.9774451428025809
],
[
5.5519202590039995,
1.8237791091587632,
0.8806844777862517
],
[
3.454006139052,
3.0966481512458124,
-0.7628194716081647
],
[
2.309240860948,
3.6540388778654735,
5.647938126358452
]
] |
[
[
5.763247,
0,
3.528970995622793e-16
],
[
-4.133603631123345e-16,
6.750687029111285,
-2.251869922178596
],
[
0,
0,
7.136988576928883
]
] |
[
57,
57,
57,
57,
73,
73,
73,
73,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.373937
| 0.5216
| 0.037733
| 14
| 14
|
[
"La",
"N",
"Ta"
] |
mp-1028952
|
mp-1028952
|
MoW3(Se3S)2
|
# generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28669803
_cell_length_b 3.28669803
_cell_length_c 37.38919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000065
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(Se3S)2
_chemical_formula_sum 'Mo1 W3 Se6 S2'
_cell_volume 349.78114874
_cell_formula_units_Z 1
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
Mo Mo0 1 0.00000000 0.00000000 0.09390900 1
W W1 1 0.00000000 0.00000000 0.46966400 1
W W2 1 0.33333300 0.66666700 0.28181300 1
W W3 1 0.33333300 0.66666700 0.65753400 1
Se Se4 1 0.00000000 0.00000000 0.32716100 1
Se Se5 1 0.00000000 0.00000000 0.70290200 1
Se Se6 1 0.33333300 0.66666700 0.04882500 1
Se Se7 1 0.33333300 0.66666700 0.13900300 1
Se Se8 1 0.00000000 0.00000000 0.23645200 1
Se Se9 1 0.00000000 0.00000000 0.61215900 1
S S10 1 0.33333300 0.66666700 0.42845200 1
S S11 1 0.33333300 0.66666700 0.51087400 1
|
# generated using pymatgen
data_MoW3(Se3S)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28669803
_cell_length_b 3.28669803
_cell_length_c 37.38919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(Se3S)2
_chemical_formula_sum 'Mo1 W3 Se6 S2'
_cell_volume 349.78115052
_cell_formula_units_Z 1
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
Mo Mo0 1 0.00000000 0.00000000 0.09390900 1.0
W W1 1 0.00000000 0.00000000 0.46966400 1.0
W W2 1 0.33333333 0.66666667 0.28181300 1.0
W W3 1 0.33333333 0.66666667 0.65753400 1.0
Se Se4 1 0.00000000 0.00000000 0.32716100 1.0
Se Se5 1 0.00000000 0.00000000 0.70290200 1.0
Se Se6 1 0.33333333 0.66666667 0.04882500 1.0
Se Se7 1 0.33333333 0.66666667 0.13900300 1.0
Se Se8 1 0.00000000 0.00000000 0.23645200 1.0
Se Se9 1 0.00000000 0.00000000 0.61215900 1.0
S S10 1 0.33333333 0.66666667 0.42845200 1.0
S S11 1 0.33333333 0.66666667 0.51087400 1.0
|
[
[
0,
0,
33.878016711109
],
[
0,
0,
19.828838240863995
],
[
1.6433489988545127,
0.9487879992899566,
26.852436662212998
],
[
1.6433489988545127,
0.9487879992899566,
12.804529424734001
],
[
0,
0,
25.156911265960996
],
[
0,
0,
11.108256244501998
],
[
1.6433489988545127,
0.9487879992899566,
35.563671358825
],
[
1.6433489988545127,
0.9487879992899566,
32.191988171403
],
[
0,
0,
28.548448118051997
],
[
0,
0,
14.501064329358998
],
[
1.6433489988545127,
0.9487879992899566,
21.369721910052
],
[
1.6433489988545127,
0.9487879992899566,
18.288029350073998
]
] |
[
[
3.2866979977090254,
0,
9.310457675421108e-16
],
[
-1.6433489988545138,
2.84636399786987,
2.0125221111017057e-16
],
[
0,
0,
37.389199
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.960384
| 0.6577
| 0.073256
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-14398
|
mp-14398
|
CaSn(BO3)2
|
# generated using pymatgen
data_CaSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14354486
_cell_length_b 6.14354486
_cell_length_c 6.14354583
_cell_angle_alpha 47.20608608
_cell_angle_beta 47.20608608
_cell_angle_gamma 47.20608126
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSn(BO3)2
_chemical_formula_sum 'Ca1 Sn1 B2 O6'
_cell_volume 114.18501297
_cell_formula_units_Z 1
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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.76069100 0.76069100 0.76069100 1
B B3 1 0.23930900 0.23930900 0.23930900 1
O O4 1 0.49121000 0.73012100 0.05265200 1
O O5 1 0.73012100 0.05265200 0.49121000 1
O O6 1 0.94734800 0.50879000 0.26987900 1
O O7 1 0.50879000 0.26987900 0.94734800 1
O O8 1 0.26987900 0.94734800 0.50879000 1
O O9 1 0.05265200 0.49121000 0.73012100 1
|
# generated using pymatgen
data_CaSn(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91972243
_cell_length_b 4.91972243
_cell_length_c 16.34250030
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSn(BO3)2
_chemical_formula_sum 'Ca3 Sn3 B6 O18'
_cell_volume 342.55501909
_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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.66666667 0.33333333 0.33333333 1.0
Ca Ca2 1 0.33333333 0.66666667 0.66666667 1.0
Sn Sn3 1 0.33333333 0.66666667 0.16666667 1.0
Sn Sn4 1 1.00000000 0.00000000 0.50000000 1.0
Sn Sn5 1 0.66666667 0.33333333 0.83333333 1.0
B B6 1 0.00000000 0.00000000 0.23930900 1.0
B B7 1 0.66666667 0.33333333 0.09402433 1.0
B B8 1 0.66666667 0.33333333 0.57264233 1.0
B B9 1 0.33333333 0.66666667 0.42735767 1.0
B B10 1 0.33333333 0.66666667 0.90597567 1.0
B B11 1 0.00000000 0.00000000 0.76069100 1.0
O O12 1 0.70534233 0.73321567 0.24200567 1.0
O O13 1 0.26678433 0.97212667 0.24200567 1.0
O O14 1 0.63879333 0.03867567 0.09132767 1.0
O O15 1 0.96132433 0.60011767 0.09132767 1.0
O O16 1 0.39988233 0.36120667 0.09132767 1.0
O O17 1 0.02787333 0.29465767 0.24200567 1.0
O O18 1 0.37200900 0.06654900 0.57533900 1.0
O O19 1 0.93345100 0.30546000 0.57533900 1.0
O O20 1 0.30546000 0.37200900 0.42466100 1.0
O O21 1 0.62799100 0.93345100 0.42466100 1.0
O O22 1 0.06654900 0.69454000 0.42466100 1.0
O O23 1 0.69454000 0.62799100 0.57533900 1.0
O O24 1 0.03867567 0.39988233 0.90867233 1.0
O O25 1 0.60011767 0.63879333 0.90867233 1.0
O O26 1 0.97212667 0.70534233 0.75799433 1.0
O O27 1 0.29465767 0.26678433 0.75799433 1.0
O O28 1 0.73321567 0.02787333 0.75799433 1.0
O O29 1 0.36120667 0.96132433 0.90867233 1.0
|
[
[
0,
0,
0
],
[
3.1659272950182493,
2.061399013225376,
5.041619453844665
],
[
4.816584799949454,
3.1361753535388495,
7.407506494054984
],
[
1.5152697900870444,
0.9866226729119032,
2.675732413634346
],
[
4.187315891071934,
2.0251596185728737,
6.866153355992804
],
[
1.5688910442897726,
3.0101414178702504,
6.002261397610164
],
[
4.021386419219736,
3.9057244647620672,
4.551595516521083
],
[
2.1445386989645643,
2.0976384078778776,
3.2170855516965267
],
[
4.762963545746726,
1.1126566085805027,
4.080977510079167
],
[
2.310468170816762,
0.21707356168868516,
5.531643391168248
]
] |
[
[
4.508145702374966,
0,
1.9698465388446649
],
[
1.8237088876615324,
4.122798026450752,
1.9698465388446649
],
[
0,
0,
6.14354583
]
] |
[
20,
50,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.837427
| 3.7378
| 0
| 148
| 148
|
[
"Ca",
"Sn",
"B",
"O"
] |
mp-1101781
|
mp-1101781
|
BaErCuSe3
|
# generated using pymatgen
data_BaErCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.33970433
_cell_length_b 7.33970433
_cell_length_c 10.57862400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.12245649
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaErCuSe3
_chemical_formula_sum 'Ba2 Er2 Cu2 Se6'
_cell_volume 309.35875804
_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
Ba Ba0 1 0.25257400 0.74742600 0.25000000 1
Ba Ba1 1 0.74742600 0.25257400 0.75000000 1
Er Er2 1 0.00000000 0.00000000 0.50000000 1
Er Er3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53330600 0.46669400 0.25000000 1
Cu Cu5 1 0.46669400 0.53330600 0.75000000 1
Se Se6 1 0.63353300 0.36646700 0.44104700 1
Se Se7 1 0.36646700 0.63353300 0.55895300 1
Se Se8 1 0.63353300 0.36646700 0.05895300 1
Se Se9 1 0.36646700 0.63353300 0.94104700 1
Se Se10 1 0.93170400 0.06829600 0.25000000 1
Se Se11 1 0.06829600 0.93170400 0.75000000 1
|
# generated using pymatgen
data_BaErCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15413400
_cell_length_b 14.07935401
_cell_length_c 10.57862400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaErCuSe3
_chemical_formula_sum 'Ba4 Er4 Cu4 Se12'
_cell_volume 618.71751683
_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
Ba Ba0 1 0.50000000 0.24742600 0.75000000 1.0
Ba Ba1 1 0.00000000 0.25257400 0.25000000 1.0
Ba Ba2 1 0.00000000 0.74742600 0.75000000 1.0
Ba Ba3 1 0.50000000 0.75257400 0.25000000 1.0
Er Er4 1 0.00000000 0.00000000 0.00000000 1.0
Er Er5 1 0.00000000 0.00000000 0.50000000 1.0
Er Er6 1 0.50000000 0.50000000 0.00000000 1.0
Er Er7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.46669400 0.75000000 1.0
Cu Cu9 1 0.50000000 0.03330600 0.25000000 1.0
Cu Cu10 1 0.50000000 0.96669400 0.75000000 1.0
Cu Cu11 1 0.00000000 0.53330600 0.25000000 1.0
Se Se12 1 0.00000000 0.36646700 0.94104700 1.0
Se Se13 1 0.50000000 0.13353300 0.05895300 1.0
Se Se14 1 0.00000000 0.36646700 0.55895300 1.0
Se Se15 1 0.50000000 0.13353300 0.44104700 1.0
Se Se16 1 0.00000000 0.06829600 0.75000000 1.0
Se Se17 1 0.50000000 0.43170400 0.25000000 1.0
Se Se18 1 0.50000000 0.86646700 0.94104700 1.0
Se Se19 1 0.00000000 0.63353300 0.05895300 1.0
Se Se20 1 0.50000000 0.86646700 0.55895300 1.0
Se Se21 1 0.00000000 0.63353300 0.44104700 1.0
Se Se22 1 0.50000000 0.56829600 0.75000000 1.0
Se Se23 1 0.00000000 0.93170400 0.25000000 1.0
|
[
[
2.0770670012179284,
3.4835982449108487,
7.933968000000001
],
[
1.436566230658674e-16,
3.556078759346684,
2.6446560000000003
],
[
0,
0,
5.289312
],
[
0,
0,
0
],
[
1.0350706190641374e-16,
6.57075003964993,
7.933968000000001
],
[
2.0770670012179293,
0.4689269646076023,
2.6446560000000003
],
[
3.15282263149882e-18,
5.15961862543849,
5.912953620672001
],
[
2.0770670012179284,
1.880058378819042,
4.6656703793280005
],
[
3.15282263149882e-18,
5.15961862543849,
9.954982379328
],
[
2.0770670012179284,
1.880058378819042,
0.6236416206720012
],
[
2.164184539307939e-16,
0.961563561365546,
7.933968
],
[
2.077067001217929,
6.078113442891987,
2.6446560000000012
]
] |
[
[
4.154134002435858,
0,
1.176770388842122e-15
],
[
-2.077067001217929,
7.039677004257532,
4.494272707211235e-16
],
[
0,
0,
10.578624
]
] |
[
56,
56,
68,
68,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.807194
| 0.9489
| 0
| 63
| 63
|
[
"Ba",
"Cu",
"Er",
"Se"
] |
mp-1112081
|
mp-1112081
|
K2TlAgCl6
|
# generated using pymatgen
data_K2TlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50858165
_cell_length_b 7.50858165
_cell_length_c 7.50858165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlAgCl6
_chemical_formula_sum 'K2 Tl1 Ag1 Cl6'
_cell_volume 299.33584425
_cell_formula_units_Z 1
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
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.75106500 0.24893500 0.24893500 1
Cl Cl5 1 0.24893500 0.24893500 0.75106500 1
Cl Cl6 1 0.24893500 0.75106500 0.75106500 1
Cl Cl7 1 0.24893500 0.75106500 0.24893500 1
Cl Cl8 1 0.75106500 0.24893500 0.75106500 1
Cl Cl9 1 0.75106500 0.75106500 0.24893500 1
|
# generated using pymatgen
data_K2TlAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61873800
_cell_length_b 10.61873800
_cell_length_c 10.61873800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TlAgCl6
_chemical_formula_sum 'K8 Tl4 Ag4 Cl24'
_cell_volume 1197.34337822
_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
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.24893500 0.00000000 1.0
Cl Cl17 1 0.74893500 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75106500 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74893500 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25106500 1.0
Cl Cl21 1 0.75106500 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74893500 0.50000000 1.0
Cl Cl23 1 0.74893500 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25106500 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24893500 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75106500 1.0
Cl Cl27 1 0.75106500 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24893500 0.50000000 1.0
Cl Cl29 1 0.24893500 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75106500 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24893500 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75106500 1.0
Cl Cl33 1 0.25106500 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74893500 0.00000000 1.0
Cl Cl35 1 0.24893500 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25106500 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74893500 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25106500 1.0
Cl Cl39 1 0.25106500 0.50000000 0.00000000 1.0
|
[
[
2.167540818429892,
1.5326828112104165,
3.7542908250000013
],
[
6.502622455289676,
4.598048433631248,
11.262872475
],
[
0,
0,
0
],
[
4.335081636859784,
3.0653656224208325,
7.50858165
],
[
3.2466943657015834,
4.604577662407005,
5.623439598042751
],
[
2.1583070945433804,
1.5261535824346601,
7.50858165
],
[
5.423468908017987,
1.5261535824346595,
9.393723701957251
],
[
3.246694365701582,
4.604577662407005,
9.393723701957251
],
[
5.423468908017987,
1.5261535824346601,
5.623439598042751
],
[
6.511856179176187,
4.604577662407005,
7.50858165
]
] |
[
[
6.502622455289676,
0,
3.754290825000001
],
[
2.167540818429892,
6.130731244841663,
3.7542908250000004
],
[
0,
0,
7.508581649999999
]
] |
[
19,
19,
81,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.513893
| 0
| 0.013921
| 225
| 225
|
[
"Ag",
"Cl",
"K",
"Tl"
] |
mp-1226118
|
mp-1226118
|
Cs4BiSbCl12
|
# generated using pymatgen
data_Cs4BiSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76597500
_cell_length_b 7.76597500
_cell_length_c 10.72351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4BiSbCl12
_chemical_formula_sum 'Cs4 Bi1 Sb1 Cl12'
_cell_volume 646.73931362
_cell_formula_units_Z 1
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
Cs Cs0 1 0.50000000 0.00000000 0.77930900 1
Cs Cs1 1 0.00000000 0.50000000 0.22069100 1
Cs Cs2 1 0.50000000 0.00000000 0.22069100 1
Cs Cs3 1 0.00000000 0.50000000 0.77930900 1
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1
Cl Cl6 1 0.00000000 0.00000000 0.74553900 1
Cl Cl7 1 0.50000000 0.50000000 0.27407200 1
Cl Cl8 1 0.72020500 0.72020500 0.50000000 1
Cl Cl9 1 0.24785300 0.24785300 0.00000000 1
Cl Cl10 1 0.72020500 0.27979500 0.50000000 1
Cl Cl11 1 0.24785300 0.75214700 0.00000000 1
Cl Cl12 1 0.00000000 0.00000000 0.25446100 1
Cl Cl13 1 0.50000000 0.50000000 0.72592800 1
Cl Cl14 1 0.27979500 0.27979500 0.50000000 1
Cl Cl15 1 0.75214700 0.75214700 0.00000000 1
Cl Cl16 1 0.27979500 0.72020500 0.50000000 1
Cl Cl17 1 0.75214700 0.24785300 0.00000000 1
|
# generated using pymatgen
data_Cs4BiSbCl12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76597500
_cell_length_b 7.76597500
_cell_length_c 10.72351800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs4BiSbCl12
_chemical_formula_sum 'Cs4 Bi1 Sb1 Cl12'
_cell_volume 646.73931362
_cell_formula_units_Z 1
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
Cs Cs0 1 0.50000000 0.00000000 0.77930900 1.0
Cs Cs1 1 0.00000000 0.50000000 0.22069100 1.0
Cs Cs2 1 0.50000000 0.00000000 0.22069100 1.0
Cs Cs3 1 0.00000000 0.50000000 0.77930900 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb5 1 0.50000000 0.50000000 0.50000000 1.0
Cl Cl6 1 0.00000000 0.00000000 0.74553900 1.0
Cl Cl7 1 0.50000000 0.50000000 0.27407200 1.0
Cl Cl8 1 0.72020500 0.72020500 0.50000000 1.0
Cl Cl9 1 0.24785300 0.24785300 0.00000000 1.0
Cl Cl10 1 0.72020500 0.27979500 0.50000000 1.0
Cl Cl11 1 0.24785300 0.75214700 0.00000000 1.0
Cl Cl12 1 0.00000000 0.00000000 0.25446100 1.0
Cl Cl13 1 0.50000000 0.50000000 0.72592800 1.0
Cl Cl14 1 0.27979500 0.27979500 0.50000000 1.0
Cl Cl15 1 0.75214700 0.75214700 0.00000000 1.0
Cl Cl16 1 0.27979500 0.72020500 0.50000000 1.0
Cl Cl17 1 0.75214700 0.24785300 0.00000000 1.0
|
[
[
3.8829875,
0,
8.356934089062001
],
[
-2.3776441065020917e-16,
3.8829875,
2.3665839109380005
],
[
3.8829875,
0,
2.3665839109380005
],
[
-2.3776441065020917e-16,
3.8829875,
8.356934089062001
],
[
0,
0,
0
],
[
3.8829874999999996,
3.8829875,
5.361759000000001
],
[
0,
0,
7.9948008862019995
],
[
3.8829874999999996,
3.8829875,
2.9390160252960005
],
[
5.593094024875,
5.593094024875,
5.361759000000001
],
[
1.9248202016749998,
1.924820201675,
2.3572248989154514e-16
],
[
5.593094024875,
2.172880975125,
5.361759000000001
],
[
1.9248202016749996,
5.841154798325,
4.755288213004183e-16
],
[
0,
0,
2.728717113798
],
[
3.8829874999999996,
3.8829875,
7.784501974704001
],
[
2.172880975125,
2.172880975125,
5.361759
],
[
5.841154798325,
5.841154798325,
7.153351527092915e-16
],
[
2.1728809751249996,
5.593094024875,
5.361759000000001
],
[
5.841154798325,
1.924820201675,
4.755288213004183e-16
]
] |
[
[
7.765975,
0,
4.755288213004183e-16
],
[
-4.755288213004183e-16,
7.765975,
4.755288213004183e-16
],
[
0,
0,
10.723518
]
] |
[
55,
55,
55,
55,
83,
51,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.808922
| 0.5579
| 0.001215
| 123
| 123
|
[
"Bi",
"Cl",
"Cs",
"Sb"
] |
mp-546546
|
mp-546546
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32912045
_cell_length_b 5.32912045
_cell_length_c 5.32912012
_cell_angle_alpha 97.59452303
_cell_angle_beta 97.59452303
_cell_angle_gamma 97.59452631
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 146.96655738
_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
Si Si0 1 0.28450500 0.71549500 0.50000000 1
Si Si1 1 0.71549500 0.50000000 0.28450500 1
Si Si2 1 0.50000000 0.28450500 0.71549500 1
O O3 1 0.69127500 0.30872500 0.50000000 1
O O4 1 0.30872500 0.50000000 0.69127500 1
O O5 1 0.50000000 0.69127500 0.30872500 1
O O6 1 0.33282300 0.00000000 0.66717700 1
O O7 1 0.00000000 0.66717700 0.33282300 1
O O8 1 0.66717700 0.33282300 0.00000000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01908378
_cell_length_b 8.01908378
_cell_length_c 7.91698189
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si9 O18'
_cell_volume 440.89968055
_cell_formula_units_Z 9
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 0.78450500 0.00000000 0.50000000 1.0
Si Si1 1 0.21549500 0.21549500 0.50000000 1.0
Si Si2 1 0.00000000 0.78450500 0.50000000 1.0
Si Si3 1 0.45117167 0.33333333 0.83333333 1.0
Si Si4 1 0.88216167 0.54882833 0.83333333 1.0
Si Si5 1 0.66666667 0.11783833 0.83333333 1.0
Si Si6 1 0.11783833 0.66666667 0.16666667 1.0
Si Si7 1 0.54882833 0.88216167 0.16666667 1.0
Si Si8 1 0.33333333 0.45117167 0.16666667 1.0
O O9 1 0.19127500 0.00000000 0.50000000 1.0
O O10 1 0.80872500 0.80872500 0.50000000 1.0
O O11 1 0.00000000 0.19127500 0.50000000 1.0
O O12 1 0.99948967 0.66615633 0.33333333 1.0
O O13 1 0.66666667 0.00051033 0.33333333 1.0
O O14 1 0.33384367 0.33333333 0.33333333 1.0
O O15 1 0.85794167 0.33333333 0.83333333 1.0
O O16 1 0.47539167 0.14205833 0.83333333 1.0
O O17 1 0.66666667 0.52460833 0.83333333 1.0
O O18 1 0.66615633 0.99948967 0.66666667 1.0
O O19 1 0.33333333 0.33384367 0.66666667 1.0
O O20 1 0.00051033 0.66666667 0.66666667 1.0
O O21 1 0.52460833 0.66666667 0.16666667 1.0
O O22 1 0.14205833 0.47539167 0.16666667 1.0
O O23 1 0.33333333 0.85794167 0.16666667 1.0
O O24 1 0.33282300 0.33282300 0.00000000 1.0
O O25 1 0.00000000 0.66717700 0.00000000 1.0
O O26 1 0.66717700 0.00000000 0.00000000 1.0
|
[
[
0.927286132458713,
3.735428596179641,
1.9602547711086848
],
[
2.412318788277268,
1.485332689615006,
3.2604277795977183
],
[
3.3772903529452214,
2.6103806428973235,
0.6600817626196508
],
[
3.403221305238609,
1.611779527956952,
1.9602547711086848
],
[
2.0850950320457544,
3.6089817578376944,
0.806211326022998
],
[
1.2285789363968407,
2.6103806428973235,
3.1142982161943706
],
[
-0.5367066499773149,
3.483171852372615,
1.3037574559721188
],
[
1.758095680089196,
6.698061174687683e-17,
3.3210573751365655
],
[
3.256541152342255,
1.7375894334220316,
-0.7043052888913152
]
] |
[
[
5.282374355405713,
0,
-0.7043052888913152
],
[
-0.8044441729515779,
5.220761285794647,
-0.7043052888913152
],
[
0,
0,
5.32912012
]
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.237113
| 5.5604
| 0.030066
| 155
| 155
|
[
"Si",
"O"
] |
mp-29987
|
mp-29987
|
La3(AlI)2
|
# generated using pymatgen
data_La3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.19195022
_cell_length_b 10.19195022
_cell_length_c 12.47796396
_cell_angle_alpha 59.23913734
_cell_angle_beta 59.23913734
_cell_angle_gamma 24.65666486
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(AlI)2
_chemical_formula_sum 'La6 Al4 I4'
_cell_volume 460.70757053
_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
La La0 1 0.83074800 0.83074800 0.39194500 1
La La1 1 0.16925200 0.16925200 0.60805500 1
La La2 1 0.75481000 0.75481000 0.80182700 1
La La3 1 0.24519000 0.24519000 0.19817300 1
La La4 1 0.53458400 0.53458400 0.30915200 1
La La5 1 0.46541600 0.46541600 0.69084800 1
Al Al6 1 0.92697700 0.92697700 0.53337700 1
Al Al7 1 0.07302300 0.07302300 0.46662300 1
Al Al8 1 0.34089200 0.34089200 0.58470200 1
Al Al9 1 0.65910800 0.65910800 0.41529800 1
I I10 1 0.42332900 0.42332900 0.17024200 1
I I11 1 0.57667100 0.57667100 0.82975800 1
I I12 1 0.85845200 0.85845200 0.94055700 1
I I13 1 0.14154800 0.14154800 0.05944300 1
|
# generated using pymatgen
data_La3(AlI)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.91384999
_cell_length_b 4.35223800
_cell_length_c 12.47796396
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.56923665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3(AlI)2
_chemical_formula_sum 'La12 Al8 I8'
_cell_volume 921.41514055
_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
La La0 1 0.16925200 0.00000000 0.39194500 1.0
La La1 1 0.83074800 0.00000000 0.60805500 1.0
La La2 1 0.24519000 0.00000000 0.80182700 1.0
La La3 1 0.75481000 0.00000000 0.19817300 1.0
La La4 1 0.96541600 0.50000000 0.30915200 1.0
La La5 1 0.03458400 0.50000000 0.69084800 1.0
La La6 1 0.66925200 0.50000000 0.39194500 1.0
La La7 1 0.33074800 0.50000000 0.60805500 1.0
La La8 1 0.74519000 0.50000000 0.80182700 1.0
La La9 1 0.25481000 0.50000000 0.19817300 1.0
La La10 1 0.46541600 0.00000000 0.30915200 1.0
La La11 1 0.53458400 0.00000000 0.69084800 1.0
Al Al12 1 0.07302300 0.00000000 0.53337700 1.0
Al Al13 1 0.92697700 0.00000000 0.46662300 1.0
Al Al14 1 0.15910800 0.50000000 0.58470200 1.0
Al Al15 1 0.84089200 0.50000000 0.41529800 1.0
Al Al16 1 0.57302300 0.50000000 0.53337700 1.0
Al Al17 1 0.42697700 0.50000000 0.46662300 1.0
Al Al18 1 0.65910800 0.00000000 0.58470200 1.0
Al Al19 1 0.34089200 0.00000000 0.41529800 1.0
I I20 1 0.07667100 0.50000000 0.17024200 1.0
I I21 1 0.92332900 0.50000000 0.82975800 1.0
I I22 1 0.14154800 0.00000000 0.94055700 1.0
I I23 1 0.85845200 0.00000000 0.05944300 1.0
I I24 1 0.57667100 0.00000000 0.17024200 1.0
I I25 1 0.42332900 0.00000000 0.82975800 1.0
I I26 1 0.64154800 0.50000000 0.94055700 1.0
I I27 1 0.35845200 0.50000000 0.05944300 1.0
|
[
[
5.018107656855375,
8.970937374489496,
8.381593442886965
],
[
0.8059796088978368,
0.5064828121966964,
7.242432431768062
],
[
4.293236924416883,
6.5257061018033395,
12.102086517871893
],
[
1.5308503413363286,
2.951714084882856,
3.521939356783136
],
[
3.2486520029690205,
5.891922581659072,
6.084326808108524
],
[
2.575435262784191,
3.58549760502712,
9.539699066546504
],
[
4.910934274044413,
5.806521548356842,
8.931674734249798
],
[
0.913152991708798,
3.670898638329349,
6.6923511404052265
],
[
2.59480236859431,
6.951820390816936,
9.440294883394218
],
[
3.2292848971589008,
2.5255997958692546,
6.18373099126081
],
[
3.3343669620844256,
9.317251785531194,
5.644383660261064
],
[
2.489720303668785,
0.16016840115499584,
9.97964221439396
],
[
4.198912679449028,
3.2463860333273007,
12.586217942278463
],
[
1.625174586304183,
6.23103415335889,
3.03780793237656
]
] |
[
[
4.271913387577341,
0,
0.8323049992989251
],
[
1.5521738781758698,
9.477420186686192,
3.412493537555731
],
[
0,
0,
11.379227337800371
]
] |
[
57,
57,
57,
57,
57,
57,
13,
13,
13,
13,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.97801
| 0
| 0.01015
| 12
| 12
|
[
"Al",
"I",
"La"
] |
mp-31330
|
mp-31330
|
NdInRh
|
# generated using pymatgen
data_NdInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63531050
_cell_length_b 7.63531050
_cell_length_c 4.08413800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000431
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInRh
_chemical_formula_sum 'Nd3 In3 Rh3'
_cell_volume 206.19798953
_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
Nd Nd0 1 0.58563400 0.00000000 0.50000000 1
Nd Nd1 1 0.41436600 0.41436600 0.50000000 1
Nd Nd2 1 0.00000000 0.58563400 0.50000000 1
In In3 1 0.24783300 0.00000000 0.00000000 1
In In4 1 0.75216700 0.75216700 0.00000000 1
In In5 1 0.00000000 0.24783300 0.00000000 1
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_NdInRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63531050
_cell_length_b 7.63531050
_cell_length_c 4.08413800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdInRh
_chemical_formula_sum 'Nd3 In3 Rh3'
_cell_volume 206.19799863
_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
Nd Nd0 1 0.58563400 0.00000000 0.50000000 1.0
Nd Nd1 1 0.41436600 0.41436600 0.50000000 1.0
Nd Nd2 1 0.00000000 0.58563400 0.50000000 1.0
In In3 1 0.24783300 0.00000000 0.00000000 1.0
In In4 1 0.75216700 0.75216700 0.00000000 1.0
In In5 1 0.00000000 0.24783300 0.00000000 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.0420690000000006,
2.739942373005234,
1.581906741430082
],
[
2.0420690000000015,
3.8724301985986953,
-2.2357484233800022
],
[
2.0420689999999997,
1.3123390740277625e-16,
4.471497429357
],
[
1.90418015943541e-15,
4.973608440065613,
2.871514670559941
],
[
6.274121058931808e-16,
1.638764131538317,
-0.9461408302993615
],
[
4.084138,
6.389418945912615e-17,
1.8922819071465002
],
[
2.042069,
0,
1.2504066322440183e-16
],
[
4.084138000000002,
4.408248381069287,
3.3160471939398694e-7
],
[
4.084138000000001,
2.2041241905346443,
3.8176554158023603
]
] |
[
[
4.084138,
0,
2.5008132644880367e-16
],
[
2.5315922653285903e-15,
6.612372571603929,
-3.8176547525929205
],
[
0,
0,
7.6353105
]
] |
[
60,
60,
60,
49,
49,
49,
45,
45,
45
] |
[
1,
1,
1
] | -0.699254
| 0
| 0
| 189
| 189
|
[
"Nd",
"In",
"Rh"
] |
mp-1520324
|
mp-1520324
|
BaTbEuBiO6
|
# generated using pymatgen
data_BaTbEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10047597
_cell_length_b 6.21868938
_cell_length_c 8.70770059
_cell_angle_alpha 90.07248795
_cell_angle_beta 89.92704289
_cell_angle_gamma 89.80696979
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbEuBiO6
_chemical_formula_sum 'Ba2 Tb2 Eu2 Bi2 O12'
_cell_volume 330.34132496
_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
Ba Ba0 1 0.99104841 0.03590578 0.25026094 1
Ba Ba1 1 0.00895159 0.96409422 0.74973906 1
Tb Tb2 1 0.50000000 0.00000000 0.00000000 1
Tb Tb3 1 -0.00000000 0.50000000 0.50000000 1
Eu Eu4 1 0.51081054 0.54721539 0.25103483 1
Eu Eu5 1 0.48918946 0.45278461 0.74896517 1
Bi Bi6 1 -0.00000000 0.50000000 0.00000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.20946879 0.22060340 0.95347783 1
O O9 1 0.30883064 0.70207338 0.55262037 1
O O10 1 0.79053121 0.77939660 0.04652217 1
O O11 1 0.69116936 0.29792662 0.44737963 1
O O12 1 0.29469982 0.69396821 0.94542947 1
O O13 1 0.21897265 0.21293102 0.54511223 1
O O14 1 0.70530018 0.30603179 0.05457053 1
O O15 1 0.78102735 0.78706898 0.45488777 1
O O16 1 0.42631916 0.95081338 0.25411054 1
O O17 1 0.10978590 0.48780745 0.24409543 1
O O18 1 0.57368084 0.04918662 0.74588946 1
O O19 1 0.89021410 0.51219255 0.75590457 1
|
# generated using pymatgen
data_BaTbEuBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10047597
_cell_length_b 6.21868938
_cell_length_c 8.70770059
_cell_angle_alpha 90.07248795
_cell_angle_beta 90.07295711
_cell_angle_gamma 90.19303021
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTbEuBiO6
_chemical_formula_sum 'Ba2 Tb2 Eu2 Bi2 O12'
_cell_volume 330.34132490
_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
Ba Ba0 1 0.99104841 0.96409422 0.74973906 1.0
Ba Ba1 1 0.00895159 0.03590578 0.25026094 1.0
Tb Tb2 1 0.50000000 0.00000000 0.00000000 1.0
Tb Tb3 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu4 1 0.51081054 0.45278461 0.74896517 1.0
Eu Eu5 1 0.48918946 0.54721539 0.25103483 1.0
Bi Bi6 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.20946879 0.77939660 0.04652217 1.0
O O9 1 0.30883064 0.29792662 0.44737963 1.0
O O10 1 0.79053121 0.22060340 0.95347783 1.0
O O11 1 0.69116936 0.70207338 0.55262037 1.0
O O12 1 0.29469982 0.30603179 0.05457053 1.0
O O13 1 0.21897265 0.78706898 0.45488777 1.0
O O14 1 0.70530018 0.69396821 0.94542947 1.0
O O15 1 0.78102735 0.21293102 0.54511223 1.0
O O16 1 0.42631916 0.04918662 0.74588946 1.0
O O17 1 0.10978590 0.51219255 0.75590457 1.0
O O18 1 0.57368084 0.95081338 0.25411054 1.0
O O19 1 0.89021410 0.48780745 0.24409543 1.0
|
[
[
6.046614724208116,
0.22328544567398456,
2.1866132957904725
],
[
0.0748171392571555,
5.995363631827871,
6.520987689168542
],
[
3.050235512173476,
0,
0.0038839944224908192
],
[
0.01048041955915966,
3.109324538750928,
4.349916498057016
],
[
3.1276549919538783,
3.402940480218318,
2.1855988394214974
],
[
2.9937768715113933,
2.815708597283537,
6.522002145537516
],
[
0.01048041955915966,
3.109324538750928,
-0.003933796942983883
],
[
3.050235512173476,
0,
4.357734289422491
],
[
1.2824823162763708,
1.371855129903773,
8.302490996105947
],
[
1.898728417917959,
4.36594797687561,
4.808928086629538
],
[
4.8389495471889,
4.846793947598083,
0.4051099888530661
],
[
4.222703445547312,
1.8527011006262457,
3.8986728983294756
],
[
1.8123538687933003,
4.315544768932114,
8.229346118590714
],
[
1.340299519302986,
1.3241432910945292,
4.746699809098686
],
[
4.309077994671971,
1.9031043085697419,
0.47825486636830045
],
[
4.781132344162285,
4.8945057864073265,
3.960901175860327
],
[
2.620677528993657,
5.912774748413422,
2.208549528027316
],
[
0.6799705553120196,
3.0335033489410326,
2.1225248645626906
],
[
3.5007543344716137,
0.3058743290884343,
6.4990514569316975
],
[
5.441461308153252,
3.185145728560823,
6.585076120396323
]
] |
[
[
6.100471024346952,
0,
0.0077679888449816385
],
[
0.02096083911831932,
6.218649077501856,
-0.007867593885967765
],
[
0,
0,
8.70770059
]
] |
[
56,
56,
65,
65,
63,
63,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.835146
| 0
| 0.074082
| 2
| 2
|
[
"Ba",
"Bi",
"Eu",
"O",
"Tb"
] |
mp-1080829
|
mp-1080829
|
Ti6Ge2B
|
# generated using pymatgen
data_Ti6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84240067
_cell_length_b 6.84240067
_cell_length_c 3.37141200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000651
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6Ge2B
_chemical_formula_sum 'Ti6 Ge2 B1'
_cell_volume 136.69714211
_cell_formula_units_Z 1
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 0.00000000 0.76512200 0.00000000 1
Ti Ti1 1 0.23487800 0.23487800 0.00000000 1
Ti Ti2 1 0.76512200 0.00000000 0.00000000 1
Ti Ti3 1 0.00000000 0.39249400 0.50000000 1
Ti Ti4 1 0.60750600 0.60750600 0.50000000 1
Ti Ti5 1 0.39249400 0.00000000 0.50000000 1
Ge Ge6 1 0.33333300 0.66666700 0.00000000 1
Ge Ge7 1 0.66666700 0.33333300 0.00000000 1
B B8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ti6Ge2B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84240067
_cell_length_b 6.84240067
_cell_length_c 3.37141200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti6Ge2B
_chemical_formula_sum 'Ti6 Ge2 B1'
_cell_volume 136.69715095
_cell_formula_units_Z 1
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 0.00000000 0.76512200 0.00000000 1.0
Ti Ti1 1 0.23487800 0.23487800 0.00000000 1.0
Ti Ti2 1 0.76512200 0.00000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.39249400 0.50000000 1.0
Ti Ti4 1 0.60750600 0.60750600 0.50000000 1.0
Ti Ti5 1 0.39249400 0.00000000 0.50000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.00000000 1.0
B B8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.371412,
7.308083380664052e-16,
5.2352712854317405
],
[
1.735826198460675e-15,
4.533877631468864,
-2.6176351275724405
],
[
5.328658512525407e-16,
1.3918147829027836,
0.8035648504234325
],
[
1.685706,
2.0218710982447713e-16,
2.68560120857098
],
[
1.6857060000000008,
2.3257987184863853,
-1.342800340026057
],
[
1.6857060000000013,
3.599893695885262,
2.07840013973781
],
[
1.5124613664754774e-15,
3.9504616095810996,
4.4885515359499216e-7
],
[
7.562306832377385e-16,
1.9752308047905491,
3.421200559427578
],
[
1.685706,
0,
1.0321972286017441e-16
]
] |
[
[
3.371412,
0,
2.0643944572034881e-16
],
[
2.2686920497132157e-15,
5.925692414371649,
-3.42119966171727
],
[
0,
0,
6.842400670000001
]
] |
[
22,
22,
22,
22,
22,
22,
32,
32,
5
] |
[
1,
1,
1
] | -0.622233
| 0
| 0
| 189
| 189
|
[
"B",
"Ge",
"Ti"
] |
mp-973508
|
mp-973508
|
KRb3
|
# generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82737118
_cell_length_b 8.82737118
_cell_length_c 8.82737118
_cell_angle_alpha 134.21094287
_cell_angle_beta 134.21094287
_cell_angle_gamma 66.75871963
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb3
_chemical_formula_sum 'K1 Rb3'
_cell_volume 347.73159654
_cell_formula_units_Z 1
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
K K0 1 0.00000000 0.00000000 0.00000000 1
Rb Rb1 1 0.75000000 0.25000000 0.50000000 1
Rb Rb2 1 0.25000000 0.75000000 0.50000000 1
Rb Rb3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_KRb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86833000
_cell_length_b 6.86833000
_cell_length_c 14.74252400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KRb3
_chemical_formula_sum 'K2 Rb6'
_cell_volume 695.46319275
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb2 1 0.50000000 0.00000000 0.75000000 1.0
Rb Rb3 1 0.00000000 0.50000000 0.75000000 1.0
Rb Rb4 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb5 1 0.00000000 0.50000000 0.25000000 1.0
Rb Rb6 1 0.50000000 0.00000000 0.25000000 1.0
Rb Rb7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
4.463343430829965,
1.5564567455350988,
1.7416580961383938
],
[
0.7355091964005716,
4.669370236605296,
1.7416580965557764
],
[
2.5994263136152673,
3.1129134910701977,
-2.672027493652915
]
] |
[
[
6.32726054804466,
0,
-2.6720274940702975
],
[
-1.1284079208141244,
6.225826982140395,
-2.6720274932355323
],
[
0,
0,
8.82737118
]
] |
[
19,
37,
37,
37
] |
[
1,
1,
1
] | 0.023056
| 0
| 0.023056
| 139
| 139
|
[
"K",
"Rb"
] |
mp-1516939
|
mp-1516939
|
BaNaHfBiO6
|
# generated using pymatgen
data_BaNaHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93200513
_cell_length_b 5.93200513
_cell_length_c 5.93200513
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaHfBiO6
_chemical_formula_sum 'Ba1 Na1 Hf1 Bi1 O6'
_cell_volume 147.60108668
_cell_formula_units_Z 1
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
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Na Na1 1 0.25000000 0.25000000 0.25000000 1
Hf Hf2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.74705027 0.25294973 0.25294973 1
O O5 1 0.25294973 0.74705027 0.74705027 1
O O6 1 0.74705027 0.25294973 0.74705027 1
O O7 1 0.25294973 0.74705027 0.25294973 1
O O8 1 0.74705027 0.74705027 0.25294973 1
O O9 1 0.25294973 0.25294973 0.74705027 1
|
# generated using pymatgen
data_BaNaHfBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38912211
_cell_length_b 8.38912211
_cell_length_c 8.38912211
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaHfBiO6
_chemical_formula_sum 'Ba4 Na4 Hf4 Bi4 O24'
_cell_volume 590.40434818
_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
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Na Na4 1 0.75000000 0.25000000 0.25000000 1.0
Na Na5 1 0.75000000 0.75000000 0.75000000 1.0
Na Na6 1 0.25000000 0.25000000 0.75000000 1.0
Na Na7 1 0.25000000 0.75000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.00000000 0.50000000 1.0
Hf Hf9 1 0.00000000 0.50000000 0.00000000 1.0
Hf Hf10 1 0.50000000 0.00000000 0.00000000 1.0
Hf Hf11 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.25294973 1.0
O O17 1 0.00000000 0.00000000 0.74705027 1.0
O O18 1 0.00000000 0.75294973 0.50000000 1.0
O O19 1 0.00000000 0.24705027 0.50000000 1.0
O O20 1 0.74705027 0.00000000 0.00000000 1.0
O O21 1 0.75294973 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75294973 1.0
O O23 1 0.00000000 0.50000000 0.24705027 1.0
O O24 1 0.00000000 0.25294973 0.00000000 1.0
O O25 1 0.00000000 0.74705027 0.00000000 1.0
O O26 1 0.74705027 0.50000000 0.50000000 1.0
O O27 1 0.75294973 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75294973 1.0
O O29 1 0.50000000 0.00000000 0.24705027 1.0
O O30 1 0.50000000 0.75294973 0.00000000 1.0
O O31 1 0.50000000 0.24705027 0.00000000 1.0
O O32 1 0.24705027 0.00000000 0.50000000 1.0
O O33 1 0.25294973 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25294973 1.0
O O35 1 0.50000000 0.50000000 0.74705027 1.0
O O36 1 0.50000000 0.25294973 0.50000000 1.0
O O37 1 0.50000000 0.74705027 0.50000000 1.0
O O38 1 0.24705027 0.50000000 0.00000000 1.0
O O39 1 0.25294973 0.50000000 0.50000000 1.0
|
[
[
1.7124223793198703,
1.2108654766726825,
2.966002565
],
[
5.13726713795961,
3.6325964300180473,
8.898007695
],
[
3.4248447586397397,
2.421730953345365,
5.932005129999999
],
[
0,
0,
0
],
[
2.578735936309707,
3.618309525128024,
4.466501660992114
],
[
4.270953580969773,
1.2251523815627048,
7.397508599007885
],
[
4.270953580969773,
1.2251523815627048,
4.466501660992114
],
[
2.578735936309707,
3.618309525128024,
7.397508599007885
],
[
5.117062403299807,
3.618309525128024,
5.93200513
],
[
1.7326271139796747,
1.2251523815627052,
5.932005129999999
]
] |
[
[
5.137267137959611,
0,
2.9660025650000006
],
[
1.7124223793198703,
4.84346190669073,
2.966002565
],
[
0,
0,
5.932005129999999
]
] |
[
56,
11,
72,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.621791
| 1.0663
| 0.063613
| 216
| 216
|
[
"Ba",
"Bi",
"Hf",
"Na",
"O"
] |
mp-1178215
|
mp-1178215
|
FeOF
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06659000
_cell_length_b 6.66559228
_cell_length_c 6.66569198
_cell_angle_alpha 89.99986020
_cell_angle_beta 89.99997819
_cell_angle_gamma 90.00002181
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe4 O4 F4'
_cell_volume 136.25100092
_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
Fe Fe0 1 0.50000000 0.47845000 0.01514700 1
Fe Fe1 1 0.50000000 0.02155100 0.48485500 1
Fe Fe2 1 0.00000000 0.01515400 0.02155900 1
Fe Fe3 1 0.00000100 0.48484700 0.47843500 1
O O4 1 0.50000000 0.50776600 0.30120000 1
O O5 1 0.99999900 0.19879300 0.50777200 1
O O6 1 0.00000000 0.30121200 0.99222800 1
O O7 1 0.50000000 0.99223100 0.19880000 1
F F8 1 0.50000000 0.98812000 0.80365400 1
F F9 1 0.00000000 0.69635100 0.98812100 1
F F10 1 0.00000000 0.80364900 0.51187900 1
F F11 1 0.50000000 0.51187700 0.69634800 1
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66564213
_cell_length_b 6.66564213
_cell_length_c 3.06659000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe4 O4 F4'
_cell_volume 136.25100099
_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
Fe Fe0 1 0.26515750 0.72844550 0.50000000 1.0
Fe Fe1 1 0.73484250 0.27155450 0.50000000 1.0
Fe Fe2 1 0.27155450 0.26515750 0.00000000 1.0
Fe Fe3 1 0.72844550 0.73484250 0.00000000 1.0
O O4 1 0.55121050 0.75776150 0.50000000 1.0
O O5 1 0.75776150 0.44878950 0.00000000 1.0
O O6 1 0.24223850 0.55121050 0.00000000 1.0
O O7 1 0.44878950 0.24223850 0.50000000 1.0
F F8 1 0.05366450 0.23811550 0.50000000 1.0
F F9 1 0.23811550 0.94633550 0.00000000 1.0
F F10 1 0.76188450 0.05366450 0.00000000 1.0
F F11 1 0.94633550 0.76188450 0.50000000 1.0
|
[
[
1.5332962139739217,
3.1891526263562757,
6.564719545799686
],
[
1.5332950546813693,
0.14365017922584197,
3.433798128193347
],
[
3.0665900384501117,
0.101010385410812,
6.521987247457675
],
[
3.0665881636149566,
3.231792420171305,
3.4765849193868656
],
[
1.5332962883575834,
3.38456112963616,
4.657977881053802
],
[
0.0000035709886625236874,
1.3250730861139997,
3.2810369987936396
],
[
3.066590764266778,
2.007756381837238,
0.05180202651946498
],
[
1.5332975175935117,
6.613807293556513,
5.34053686054109
],
[
1.5332975071626476,
6.5864050436935155,
1.308766470530846
],
[
0.0000017668555381013514,
4.641591849756127,
0.07917042968418862
],
[
0.0000020391033923116545,
5.356796570213386,
3.2536511645450767
],
[
1.5332962987884482,
3.411963379499156,
2.0240429596800866
]
] |
[
[
3.066589999999777,
0,
0.0000011673168346385685
],
[
0.0000025373059536086704,
6.665592279979675,
-0.00001626384715638836
],
[
0,
0,
6.66569198
]
] |
[
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.114113
| 0
| 0.007004
| 84
| 84
|
[
"F",
"Fe",
"O"
] |
mp-2150
|
mp-2150
|
BaTe2
|
# generated using pymatgen
data_BaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86323689
_cell_length_b 6.86323689
_cell_length_c 6.86323689
_cell_angle_alpha 116.36389731
_cell_angle_beta 116.36389731
_cell_angle_gamma 96.42246760
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTe2
_chemical_formula_sum 'Ba2 Te4'
_cell_volume 239.53147520
_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
Ba Ba0 1 0.75000000 0.75000000 0.00000000 1
Ba Ba1 1 0.25000000 0.25000000 0.00000000 1
Te Te2 1 0.36193000 0.86193000 0.22386000 1
Te Te3 1 0.86193000 0.63807000 0.50000000 1
Te Te4 1 0.63807000 0.13807000 0.77614000 1
Te Te5 1 0.13807000 0.36193000 0.50000000 1
|
# generated using pymatgen
data_BaTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23692000
_cell_length_b 7.23692000
_cell_length_c 9.14713400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTe2
_chemical_formula_sum 'Ba4 Te8'
_cell_volume 479.06294979
_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
Ba Ba0 1 0.00000000 0.00000000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.25000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.25000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.75000000 1.0
Te Te4 1 0.86193000 0.36193000 0.00000000 1.0
Te Te5 1 0.36193000 0.13807000 0.00000000 1.0
Te Te6 1 0.63807000 0.13807000 0.50000000 1.0
Te Te7 1 0.13807000 0.36193000 0.50000000 1.0
Te Te8 1 0.36193000 0.86193000 0.50000000 1.0
Te Te9 1 0.86193000 0.63807000 0.50000000 1.0
Te Te10 1 0.13807000 0.63807000 0.00000000 1.0
Te Te11 1 0.63807000 0.86193000 0.00000000 1.0
|
[
[
-2.8365335080538965,
4.256590407265692,
4.5716435459703755
],
[
-0.9455111693512989,
1.418863469088564,
1.523881181990125
],
[
2.359588897224046,
3.62133685488536,
-1.9077372630223686
],
[
2.552514913572215,
0.7836099167082325,
0.8541321273867317
],
[
0.0077700697338608715,
2.0541170214688957,
4.955499626986522
],
[
-0.18515594661430895,
4.891843959646025,
2.19363023657742
]
] |
[
[
6.149403644363104,
0,
-3.047762363996347
],
[
-3.782044677405196,
5.675453876354256,
-0.7677121620395
],
[
0,
0,
6.8632368900000005
]
] |
[
56,
56,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.474523
| 0.3985
| 0
| 140
| 140
|
[
"Ba",
"Te"
] |
mp-1224825
|
mp-1224825
|
GaCuTe2
|
# generated using pymatgen
data_GaCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44070644
_cell_length_b 7.44070644
_cell_length_c 7.44070595
_cell_angle_alpha 33.79660676
_cell_angle_beta 33.79660676
_cell_angle_gamma 33.79660892
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuTe2
_chemical_formula_sum 'Ga1 Cu1 Te2'
_cell_volume 113.57724228
_cell_formula_units_Z 1
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 0.50697300 0.50697300 0.50697300 1
Cu Cu1 1 0.99404200 0.99404200 0.99404200 1
Te Te2 1 0.11829100 0.11829100 0.11829100 1
Te Te3 1 0.63069400 0.63069400 0.63069400 1
|
# generated using pymatgen
data_GaCuTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32563780
_cell_length_b 4.32563780
_cell_length_c 21.02721008
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaCuTe2
_chemical_formula_sum 'Ga3 Cu3 Te6'
_cell_volume 340.73173782
_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
Ga Ga0 1 0.33333333 0.66666667 0.17363967 1.0
Ga Ga1 1 0.00000000 0.00000000 0.50697300 1.0
Ga Ga2 1 0.66666667 0.33333333 0.84030633 1.0
Cu Cu3 1 0.66666667 0.33333333 0.32737533 1.0
Cu Cu4 1 0.33333333 0.66666667 0.66070867 1.0
Cu Cu5 1 0.00000000 0.00000000 0.99404200 1.0
Te Te6 1 0.00000000 0.00000000 0.11829100 1.0
Te Te7 1 0.33333333 0.66666667 0.29736067 1.0
Te Te8 1 0.66666667 0.33333333 0.45162433 1.0
Te Te9 1 0.00000000 0.00000000 0.63069400 1.0
Te Te10 1 0.33333333 0.66666667 0.78495767 1.0
Te Te11 1 0.66666667 0.33333333 0.96402733 1.0
|
[
[
3.05061536487155,
1.869737437345889,
4.839585171135004
],
[
5.981462126242708,
3.666068097697869,
2.6327112638220034
],
[
0.711794005057509,
0.43626211100212936,
5.09766652662998
],
[
3.7950833810327125,
2.3260256134141826,
2.3889914615648578
]
] |
[
[
4.13886617782588,
0,
1.2573493301448535
],
[
1.8784471009316668,
3.6880414486489204,
1.2573493301448535
],
[
0,
0,
7.44070595
]
] |
[
31,
29,
52,
52
] |
[
1,
1,
1
] | -0.445702
| 0
| 0.049766
| 160
| 160
|
[
"Cu",
"Ga",
"Te"
] |
mp-1078299
|
mp-1078299
|
Fe(BMo)2
|
# generated using pymatgen
data_Fe(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77591900
_cell_length_b 5.77591900
_cell_length_c 3.16644300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(BMo)2
_chemical_formula_sum 'Fe2 B4 Mo4'
_cell_volume 105.63646580
_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 0.50000000 0.50000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.11307800 0.61307800 0.00000000 1
B B3 1 0.88692200 0.38692200 0.00000000 1
B B4 1 0.61307800 0.88692200 0.00000000 1
B B5 1 0.38692200 0.11307800 0.00000000 1
Mo Mo6 1 0.67760500 0.17760500 0.50000000 1
Mo Mo7 1 0.32239500 0.82239500 0.50000000 1
Mo Mo8 1 0.17760500 0.32239500 0.50000000 1
Mo Mo9 1 0.82239500 0.67760500 0.50000000 1
|
# generated using pymatgen
data_Fe(BMo)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77591900
_cell_length_b 5.77591900
_cell_length_c 3.16644300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(BMo)2
_chemical_formula_sum 'Fe2 B4 Mo4'
_cell_volume 105.63646580
_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 0.50000000 0.50000000 0.00000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.61307800 0.11307800 0.00000000 1.0
B B3 1 0.38692200 0.88692200 0.00000000 1.0
B B4 1 0.88692200 0.61307800 0.00000000 1.0
B B5 1 0.11307800 0.38692200 0.00000000 1.0
Mo Mo6 1 0.17760500 0.67760500 0.50000000 1.0
Mo Mo7 1 0.82239500 0.32239500 0.50000000 1.0
Mo Mo8 1 0.32239500 0.17760500 0.50000000 1.0
Mo Mo9 1 0.67760500 0.82239500 0.50000000 1.0
|
[
[
3.166443,
2.8879595,
2.8879595
],
[
0,
0,
0
],
[
-3.999263953927713e-17,
0.653129368682,
3.5410888686819995
],
[
-3.1368039623494186e-16,
5.122789631318,
2.234830131318
],
[
-2.1682915742638658e-16,
3.5410888686819995,
5.122789631318
],
[
3.166443,
2.234830131318,
0.6531293686820003
],
[
1.5832214999999996,
3.913791593995,
1.0258320939950003
],
[
1.5832214999999998,
1.862127406005,
4.750086906005
],
[
1.5832215,
1.0258320939949999,
1.8621274060050002
],
[
1.5832214999999996,
4.750086906005,
3.9137915939950005
]
] |
[
[
3.166443,
0,
1.9388871423162713e-16
],
[
-3.5367303577421904e-16,
5.775919,
3.5367303577421904e-16
],
[
0,
0,
5.775919
]
] |
[
26,
26,
5,
5,
5,
5,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.438496
| 0
| 0
| 127
| 127
|
[
"B",
"Fe",
"Mo"
] |
mp-1184473
|
mp-1184473
|
Eu2TlIn
|
# generated using pymatgen
data_Eu2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49220019
_cell_length_b 5.49220019
_cell_length_c 5.49220019
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2TlIn
_chemical_formula_sum 'Eu2 Tl1 In1'
_cell_volume 117.14508703
_cell_formula_units_Z 1
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
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76714400
_cell_length_b 7.76714400
_cell_length_c 7.76714400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2TlIn
_chemical_formula_sum 'Eu8 Tl4 In4'
_cell_volume 468.58034737
_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
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.7563848872097205,
3.363272007679207,
8.238300285
],
[
1.5854616290699066,
1.1210906692264018,
2.7461000949999996
],
[
0,
0,
0
],
[
3.1709232581398137,
2.2421813384528044,
5.49220019
]
] |
[
[
4.756384887209721,
0,
2.7461000949999996
],
[
1.5854616290699062,
4.484362676905609,
2.7461000949999996
],
[
0,
0,
5.49220019
]
] |
[
63,
63,
81,
49
] |
[
1,
1,
1
] | -0.406316
| 0
| 0
| 225
| 225
|
[
"Eu",
"In",
"Tl"
] |
mp-3076
|
mp-3076
|
LaSnPt
|
# generated using pymatgen
data_LaSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70744300
_cell_length_b 7.62718500
_cell_length_c 8.17362300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPt
_chemical_formula_sum 'La4 Sn4 Pt4'
_cell_volume 293.47016282
_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
La La0 1 0.75000000 0.48455800 0.80552300 1
La La1 1 0.25000000 0.01544200 0.30552300 1
La La2 1 0.75000000 0.98455800 0.69447700 1
La La3 1 0.25000000 0.51544200 0.19447700 1
Sn Sn4 1 0.25000000 0.67349300 0.58264200 1
Sn Sn5 1 0.25000000 0.17349300 0.91735800 1
Sn Sn6 1 0.75000000 0.32650700 0.41735800 1
Sn Sn7 1 0.75000000 0.82650700 0.08264200 1
Pt Pt8 1 0.25000000 0.78897000 0.90801200 1
Pt Pt9 1 0.25000000 0.28897000 0.59198800 1
Pt Pt10 1 0.75000000 0.71103000 0.40801200 1
Pt Pt11 1 0.75000000 0.21103000 0.09198800 1
|
# generated using pymatgen
data_LaSnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70744300
_cell_length_b 7.62718500
_cell_length_c 8.17362300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSnPt
_chemical_formula_sum 'La4 Sn4 Pt4'
_cell_volume 293.47016282
_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
La La0 1 0.75000000 0.48455800 0.19447700 1.0
La La1 1 0.25000000 0.01544200 0.69447700 1.0
La La2 1 0.75000000 0.98455800 0.30552300 1.0
La La3 1 0.25000000 0.51544200 0.80552300 1.0
Sn Sn4 1 0.25000000 0.67349300 0.41735800 1.0
Sn Sn5 1 0.25000000 0.17349300 0.08264200 1.0
Sn Sn6 1 0.75000000 0.32650700 0.58264200 1.0
Sn Sn7 1 0.75000000 0.82650700 0.91735800 1.0
Pt Pt8 1 0.25000000 0.78897000 0.09198800 1.0
Pt Pt9 1 0.25000000 0.28897000 0.40801200 1.0
Pt Pt10 1 0.75000000 0.71103000 0.59198800 1.0
Pt Pt11 1 0.75000000 0.21103000 0.90801200 1.0
|
[
[
3.5305822499999993,
3.6958135092299997,
6.584041319829
],
[
1.17686075,
0.11777899077000001,
2.4972298198289997
],
[
3.5305822499999993,
7.50940600923,
5.676393180171
],
[
1.1768607499999997,
3.9313714907699997,
1.5895816801710003
],
[
1.1768607499999997,
5.136855707205,
4.762296051966
],
[
1.17686075,
1.3232632072050001,
7.498138448033999
],
[
3.5305822499999997,
2.490329292795,
3.411326948034
],
[
3.5305822499999993,
6.303921792795,
0.6754845519660004
],
[
1.1768607499999995,
6.01762014945,
7.421747767476
],
[
1.1768607499999997,
2.20402764945,
4.838686732524
],
[
3.5305822499999993,
5.42315735055,
3.334936267476
],
[
3.5305822499999997,
1.60956485055,
0.7518752325240002
]
] |
[
[
4.707443,
0,
2.8824775010593067e-16
],
[
-4.670303848377352e-16,
7.627185,
4.670303848377352e-16
],
[
0,
0,
8.173623
]
] |
[
57,
57,
57,
57,
50,
50,
50,
50,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.055426
| 0
| 0.02298
| 62
| 62
|
[
"La",
"Pt",
"Sn"
] |
mp-1223458
|
mp-1223458
|
KBaY(BO3)2
|
# generated using pymatgen
data_KBaY(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47392150
_cell_length_b 5.47404026
_cell_length_c 6.83194508
_cell_angle_alpha 66.38300630
_cell_angle_beta 66.38225073
_cell_angle_gamma 59.99928835
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaY(BO3)2
_chemical_formula_sum 'K1 Ba1 Y1 B2 O6'
_cell_volume 157.17716258
_cell_formula_units_Z 1
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
K K0 1 0.78024700 0.78030600 0.65914100 1
Ba Ba1 1 0.20771300 0.20772700 0.37683400 1
Y Y2 1 0.00208300 0.00206500 0.99378700 1
B B3 1 0.41327600 0.41328600 0.76015200 1
B B4 1 0.58985100 0.58982500 0.23049900 1
O O5 1 0.70702100 0.26596300 0.76105300 1
O O6 1 0.26594700 0.26597900 0.76104500 1
O O7 1 0.26594700 0.70702800 0.76104500 1
O O8 1 0.29607800 0.73589200 0.23213700 1
O O9 1 0.73591800 0.73587900 0.23215400 1
O O10 1 0.73591800 0.29605000 0.23215400 1
|
# generated using pymatgen
data_KBaY(BO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47398113
_cell_length_b 5.47398113
_cell_length_c 18.17090800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaY(BO3)2
_chemical_formula_sum 'K3 Ba3 Y3 B6 O18'
_cell_volume 471.53491219
_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
K K0 1 0.00000000 0.00000000 0.78024700 1.0
K K1 1 0.66666667 0.33333333 0.11358033 1.0
K K2 1 0.33333333 0.66666667 0.44691367 1.0
Ba Ba3 1 0.33333333 0.66666667 0.87434933 1.0
Ba Ba4 1 0.00000000 0.00000000 0.20768267 1.0
Ba Ba5 1 0.66666667 0.33333333 0.54101600 1.0
Y Y6 1 0.33333333 0.66666667 0.66869833 1.0
Y Y7 1 0.00000000 0.00000000 0.00203167 1.0
Y Y8 1 0.66666667 0.33333333 0.33536500 1.0
B B9 1 0.66666667 0.33333333 0.74657667 1.0
B B10 1 0.66666667 0.33333333 0.92312767 1.0
B B11 1 0.33333333 0.66666667 0.07991000 1.0
B B12 1 0.33333333 0.66666667 0.25646100 1.0
B B13 1 0.00000000 0.00000000 0.41324333 1.0
B B14 1 0.00000000 0.00000000 0.58979433 1.0
O O15 1 0.51962767 0.03925533 0.74627633 1.0
O O16 1 0.96074467 0.48037233 0.74627633 1.0
O O17 1 0.51962767 0.48037233 0.74627633 1.0
O O18 1 0.81325183 0.62650367 0.92258167 1.0
O O19 1 0.37349633 0.18674817 0.92258167 1.0
O O20 1 0.81325183 0.18674817 0.92258167 1.0
O O21 1 0.18629433 0.37258867 0.07960967 1.0
O O22 1 0.62741133 0.81370567 0.07960967 1.0
O O23 1 0.18629433 0.81370567 0.07960967 1.0
O O24 1 0.47991850 0.95983700 0.25591500 1.0
O O25 1 0.04016300 0.52008150 0.25591500 1.0
O O26 1 0.47991850 0.52008150 0.25591500 1.0
O O27 1 0.85296100 0.70592200 0.41294300 1.0
O O28 1 0.29407800 0.14703900 0.41294300 1.0
O O29 1 0.85296100 0.14703900 0.41294300 1.0
O O30 1 0.14658517 0.29317033 0.58924833 1.0
O O31 1 0.70682967 0.85341483 0.58924833 1.0
O O32 1 0.14658517 0.85341483 0.58924833 1.0
|
[
[
1.5476191970186275,
1.0080005858102297,
3.2924476516397627
],
[
5.580709214526999,
3.6341973039268134,
7.732413511737269
],
[
7.02930402295811,
4.57741610166863,
4.419397599475038
],
[
4.132766906493667,
2.691285833226036,
4.212005700576618
],
[
2.8891732682031757,
1.8813414709673113,
7.056178539168297
],
[
4.275861933640194,
1.3438861068112615,
3.884739109310967
],
[
5.17042526800036,
3.3670796485861683,
4.852048502803194
],
[
2.9583191969961367,
3.3670796485861683,
3.8848216890898786
],
[
2.752434572951022,
3.228869632563415,
7.3689146529014815
],
[
1.8603591510213409,
1.2113364127085273,
6.404243395550741
],
[
4.066346243393655,
1.2113364127085273,
7.368794731680544
]
] |
[
[
5.015556255663711,
0,
2.1930144127144935
],
[
2.0283299021485197,
4.586970761765388,
2.193032974426489
],
[
0,
0,
6.83194508
]
] |
[
19,
56,
39,
5,
5,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.183602
| 3.9314
| 0
| 160
| 160
|
[
"B",
"Ba",
"K",
"O",
"Y"
] |
mp-755971
|
mp-755971
|
Li2Mn3TeO8
|
# generated using pymatgen
data_Li2Mn3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23943989
_cell_length_b 6.24039368
_cell_length_c 6.23967462
_cell_angle_alpha 58.58024214
_cell_angle_beta 58.56465627
_cell_angle_gamma 58.57663508
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3TeO8
_chemical_formula_sum 'Li2 Mn3 Te1 O8'
_cell_volume 166.19030212
_cell_formula_units_Z 1
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
Li Li0 1 0.13967000 0.13967800 0.13967400 1
Li Li1 1 0.86032500 0.86032400 0.86032700 1
Mn Mn2 1 0.99998900 0.49999800 0.50000800 1
Mn Mn3 1 0.50001000 0.00000800 0.49999100 1
Mn Mn4 1 0.50002700 0.49998400 0.99999600 1
Te Te5 1 0.49999800 0.50000100 0.50000000 1
O O6 1 0.27340900 0.27337200 0.27340100 1
O O7 1 0.27425600 0.27424700 0.72278300 1
O O8 1 0.27424200 0.72280200 0.27424300 1
O O9 1 0.72277500 0.27425000 0.27426100 1
O O10 1 0.27722000 0.72575200 0.72574100 1
O O11 1 0.72575300 0.27720000 0.72575800 1
O O12 1 0.72573800 0.72575500 0.27721800 1
O O13 1 0.72658600 0.72663000 0.72660100 1
|
# generated using pymatgen
data_Li2Mn3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10542112
_cell_length_b 6.10542112
_cell_length_c 15.44708601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Mn3TeO8
_chemical_formula_sum 'Li6 Mn9 Te3 O24'
_cell_volume 498.66449322
_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
Li Li0 1 0.00000000 0.00000000 0.13967533 1.0
Li Li1 1 0.66666667 0.33333333 0.19365800 1.0
Li Li2 1 0.66666667 0.33333333 0.47300867 1.0
Li Li3 1 0.33333333 0.66666667 0.52699133 1.0
Li Li4 1 0.33333333 0.66666667 0.80634200 1.0
Li Li5 1 0.00000000 0.00000000 0.86032467 1.0
Mn Mn6 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn7 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn8 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn10 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn11 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn12 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn13 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn14 1 0.83333333 0.66666667 0.66666667 1.0
Te Te15 1 0.33333333 0.66666667 0.16666667 1.0
Te Te16 1 1.00000000 1.00000000 0.50000000 1.0
Te Te17 1 0.66666667 0.33333333 0.83333333 1.0
O O18 1 0.00000000 0.00000000 0.27339533 1.0
O O19 1 0.18382300 0.36764600 0.09043000 1.0
O O20 1 0.18382300 0.81617700 0.09043000 1.0
O O21 1 0.63235400 0.81617700 0.09043000 1.0
O O22 1 0.03431267 0.51715633 0.24290333 1.0
O O23 1 0.48284367 0.51715633 0.24290333 1.0
O O24 1 0.48284367 0.96568733 0.24290333 1.0
O O25 1 0.66666667 0.33333333 0.05993800 1.0
O O26 1 0.66666667 0.33333333 0.60672867 1.0
O O27 1 0.85048967 0.70097933 0.42376333 1.0
O O28 1 0.85048967 0.14951033 0.42376333 1.0
O O29 1 0.29902067 0.14951033 0.42376333 1.0
O O30 1 0.70097933 0.85048967 0.57623667 1.0
O O31 1 0.14951033 0.85048967 0.57623667 1.0
O O32 1 0.14951033 0.29902067 0.57623667 1.0
O O33 1 0.33333333 0.66666667 0.39327133 1.0
O O34 1 0.33333333 0.66666667 0.94006200 1.0
O O35 1 0.51715633 0.03431267 0.75709667 1.0
O O36 1 0.51715633 0.48284367 0.75709667 1.0
O O37 1 0.96568733 0.48284367 0.75709667 1.0
O O38 1 0.36764600 0.18382300 0.90957000 1.0
O O39 1 0.81617700 0.18382300 0.90957000 1.0
O O40 1 0.81617700 0.63235400 0.90957000 1.0
O O41 1 0.00000000 1.00000000 0.72660467 1.0
|
[
[
0.9983868300821525,
0.6988120818337972,
4.459008883563761
],
[
6.149548984877192,
4.304219744638238,
7.751639859594854
],
[
3.5740023643640675,
2.5015009041705563,
2.985642815634774
],
[
2.6619031025417144,
0.00004002417456342715,
7.731993048994801
],
[
6.235849366099383,
2.50143086186507,
10.717542499453875
],
[
3.5739652455432465,
2.5015159132360174,
6.105322878967015
],
[
1.9541974492313685,
1.367686081094151,
2.7544056202483063
],
[
4.348246125522905,
1.3720637251870258,
7.523328130737223
],
[
2.7784647362664243,
3.616194177849284,
7.523697812720959
],
[
1.9603774992882046,
1.372078734252487,
6.184398186619427
],
[
5.1875636395439875,
3.630953092219547,
6.026247302323884
],
[
4.36947107869292,
1.386837648622751,
4.686950930437659
],
[
2.799689689436439,
3.6309681012850095,
4.687326851861284
],
[
5.193743689600826,
3.635345745377884,
9.456239868695008
]
] |
[
[
5.323872849930837,
0,
2.98522458654489
],
[
1.8240539930476702,
5.003021820428394,
2.985962830583698
],
[
0,
0,
6.23943989
]
] |
[
3,
3,
25,
25,
25,
52,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.988424
| 0
| 0.014019
| 166
| 166
|
[
"Li",
"Mn",
"O",
"Te"
] |
mvc-13582
|
mvc-13582
|
La2MgSnO6
|
# generated using pymatgen
data_La2MgSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69683400
_cell_length_b 5.69683400
_cell_length_c 5.69683471
_cell_angle_alpha 60.66001526
_cell_angle_beta 60.66001526
_cell_angle_gamma 60.66002072
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgSnO6
_chemical_formula_sum 'La2 Mg1 Sn1 O6'
_cell_volume 132.68116554
_cell_formula_units_Z 1
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
La La0 1 0.75113200 0.75113200 0.75113200 1
La La1 1 0.24886800 0.24886800 0.24886800 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.75317300 0.33684900 0.16141700 1
O O5 1 0.16141700 0.75317300 0.33684900 1
O O6 1 0.33684900 0.16141700 0.75317300 1
O O7 1 0.24682700 0.66315100 0.83858300 1
O O8 1 0.66315100 0.83858300 0.24682700 1
O O9 1 0.83858300 0.24682700 0.66315100 1
|
# generated using pymatgen
data_La2MgSnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75357195
_cell_length_b 5.75357195
_cell_length_c 13.88432617
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2MgSnO6
_chemical_formula_sum 'La6 Mg3 Sn3 O18'
_cell_volume 398.04349909
_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
La La0 1 0.33333333 0.66666667 0.41779867 1.0
La La1 1 0.33333333 0.66666667 0.91553467 1.0
La La2 1 0.00000000 0.00000000 0.75113200 1.0
La La3 1 0.00000000 0.00000000 0.24886800 1.0
La La4 1 0.66666667 0.33333333 0.08446533 1.0
La La5 1 0.66666667 0.33333333 0.58220133 1.0
Mg Mg6 1 0.33333333 0.66666667 0.16666667 1.0
Mg Mg7 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg8 1 0.66666667 0.33333333 0.83333333 1.0
Sn Sn9 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn10 1 0.66666667 0.33333333 0.33333333 1.0
Sn Sn11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.66936000 0.92239600 0.08381300 1.0
O O13 1 0.07760400 0.74696400 0.08381300 1.0
O O14 1 0.25303600 0.33064000 0.08381300 1.0
O O15 1 0.99730667 0.41093733 0.24952033 1.0
O O16 1 0.41363067 0.00269333 0.24952033 1.0
O O17 1 0.58906267 0.58636933 0.24952033 1.0
O O18 1 0.33602667 0.25572933 0.41714633 1.0
O O19 1 0.74427067 0.08029733 0.41714633 1.0
O O20 1 0.91970267 0.66397333 0.41714633 1.0
O O21 1 0.66397333 0.74427067 0.58285367 1.0
O O22 1 0.08029733 0.33602667 0.58285367 1.0
O O23 1 0.25572933 0.91970267 0.58285367 1.0
O O24 1 0.00269333 0.58906267 0.75047967 1.0
O O25 1 0.41093733 0.41363067 0.75047967 1.0
O O26 1 0.58636933 0.99730667 0.75047967 1.0
O O27 1 0.33064000 0.07760400 0.91618700 1.0
O O28 1 0.74696400 0.66936000 0.91618700 1.0
O O29 1 0.92239600 0.25303600 0.91618700 1.0
|
[
[
1.6423319317323144,
1.1671599769467214,
2.807138602825466
],
[
4.956877013300049,
3.522715687850366,
8.472489966638934
],
[
3.2996044725161813,
2.3449378323985437,
5.6398142847322
],
[
0,
0,
0
],
[
3.6963641803362237,
1.1575879407148704,
7.317378536939778
],
[
2.595272613519486,
3.9328500046125363,
6.807671776271837
],
[
5.2474825982790225,
3.1100957369858535,
5.5980682978396255
],
[
2.9028447646961384,
3.5322877240822166,
3.9622500325246217
],
[
1.3517263467533396,
1.5797799278112343,
5.681560271624774
],
[
4.003936331512877,
0.7570256601845521,
4.471956793192564
]
] |
[
[
4.96608707175354,
0,
2.7913969297321994
],
[
1.6331218732788226,
4.689875664797087,
2.7913969297321994
],
[
0,
0,
5.69683471
]
] |
[
57,
57,
12,
50,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.205543
| 3.9981
| 0.033167
| 148
| 148
|
[
"La",
"Mg",
"O",
"Sn"
] |
mp-1207644
|
mp-1207644
|
Yb2ReC2
|
# generated using pymatgen
data_Yb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16647300
_cell_length_b 6.71507400
_cell_length_c 10.02502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ReC2
_chemical_formula_sum 'Yb8 Re4 C8'
_cell_volume 347.80075307
_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
Yb Yb0 1 0.25000000 0.69373200 0.54396700 1
Yb Yb1 1 0.75000000 0.30626800 0.45603300 1
Yb Yb2 1 0.75000000 0.80626800 0.04396700 1
Yb Yb3 1 0.25000000 0.19373200 0.95603300 1
Yb Yb4 1 0.25000000 0.53043800 0.22337400 1
Yb Yb5 1 0.75000000 0.46956200 0.77662600 1
Yb Yb6 1 0.75000000 0.96956200 0.72337400 1
Yb Yb7 1 0.25000000 0.03043800 0.27662600 1
Re Re8 1 0.25000000 0.74450800 0.85105400 1
Re Re9 1 0.75000000 0.25549200 0.14894600 1
Re Re10 1 0.75000000 0.75549200 0.35105400 1
Re Re11 1 0.25000000 0.24450800 0.64894600 1
C C12 1 0.25000000 0.47720400 0.76609100 1
C C13 1 0.75000000 0.52279600 0.23390900 1
C C14 1 0.75000000 0.02279600 0.26609100 1
C C15 1 0.25000000 0.97720400 0.73390900 1
C C16 1 0.25000000 0.80290100 0.03208000 1
C C17 1 0.75000000 0.19709900 0.96792000 1
C C18 1 0.75000000 0.69709900 0.53208000 1
C C19 1 0.25000000 0.30290100 0.46792000 1
|
# generated using pymatgen
data_Yb2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16647300
_cell_length_b 6.71507400
_cell_length_c 10.02502700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2ReC2
_chemical_formula_sum 'Yb8 Re4 C8'
_cell_volume 347.80075307
_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
Yb Yb0 1 0.25000000 0.19373200 0.04396700 1.0
Yb Yb1 1 0.75000000 0.80626800 0.95603300 1.0
Yb Yb2 1 0.75000000 0.30626800 0.54396700 1.0
Yb Yb3 1 0.25000000 0.69373200 0.45603300 1.0
Yb Yb4 1 0.25000000 0.03043800 0.72337400 1.0
Yb Yb5 1 0.75000000 0.96956200 0.27662600 1.0
Yb Yb6 1 0.75000000 0.46956200 0.22337400 1.0
Yb Yb7 1 0.25000000 0.53043800 0.77662600 1.0
Re Re8 1 0.25000000 0.24450800 0.35105400 1.0
Re Re9 1 0.75000000 0.75549200 0.64894600 1.0
Re Re10 1 0.75000000 0.25549200 0.85105400 1.0
Re Re11 1 0.25000000 0.74450800 0.14894600 1.0
C C12 1 0.25000000 0.97720400 0.26609100 1.0
C C13 1 0.75000000 0.02279600 0.73390900 1.0
C C14 1 0.75000000 0.52279600 0.76609100 1.0
C C15 1 0.25000000 0.47720400 0.23390900 1.0
C C16 1 0.25000000 0.30290100 0.53208000 1.0
C C17 1 0.75000000 0.69709900 0.46792000 1.0
C C18 1 0.75000000 0.19709900 0.03208000 1.0
C C19 1 0.25000000 0.80290100 0.96792000 1.0
|
[
[
1.2916182499999997,
4.658461716168,
5.453283862109
],
[
3.87485475,
2.056612283832,
4.5717431378910005
],
[
3.8748547499999995,
5.414149283832001,
0.44077036210900056
],
[
1.29161825,
1.300924716168,
9.584256637891
],
[
1.2916182499999997,
3.561930422412,
2.239330381098
],
[
3.87485475,
3.153143577588,
7.7856966189020005
],
[
3.8748547499999995,
6.510680577588,
7.251843881098
],
[
1.29161825,
0.204393422412,
2.7731831189019998
],
[
1.2916182499999997,
4.999426313592,
8.531839328458
],
[
3.87485475,
1.7156476864080001,
1.4931876715420003
],
[
3.8748547499999995,
5.073184686408001,
3.5193258284580002
],
[
1.29161825,
1.641889313592,
6.505701171542
],
[
1.2916182499999997,
3.2044601730960003,
7.680082959457
],
[
3.87485475,
3.5106138269040006,
2.3449440405430004
],
[
3.87485475,
0.153076826904,
2.6675694594570003
],
[
1.2916182499999995,
6.5619971730960005,
7.357457540543001
],
[
1.2916182499999997,
5.391539629674,
0.3216028661600004
],
[
3.87485475,
1.323534370326,
9.70342413384
],
[
3.8748547499999995,
4.681071370326,
5.33411636616
],
[
1.2916182499999997,
2.034002629674,
4.69091063384
]
] |
[
[
5.166473,
0,
3.1635523111656117e-16
],
[
-4.1117969400688073e-16,
6.715074,
4.1117969400688073e-16
],
[
0,
0,
10.025027
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.097353
| 0
| 0
| 62
| 62
|
[
"C",
"Re",
"Yb"
] |
mp-976030
|
mp-976030
|
PrHoMg2
|
# generated using pymatgen
data_PrHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43611531
_cell_length_b 5.43611531
_cell_length_c 5.43611531
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHoMg2
_chemical_formula_sum 'Pr1 Ho1 Mg2'
_cell_volume 113.59284675
_cell_formula_units_Z 1
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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.25000000 0.25000000 0.25000000 1
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_PrHoMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68782800
_cell_length_b 7.68782800
_cell_length_c 7.68782800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrHoMg2
_chemical_formula_sum 'Pr4 Ho4 Mg8'
_cell_volume 454.37138665
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho4 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho5 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho6 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho7 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg9 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg10 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg11 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg14 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.1385426375743464,
2.2192847820719344,
5.43611531
],
[
4.707813956361519,
3.3289271731079006,
8.154172964999999
],
[
1.569271318787173,
1.1096423910359667,
2.7180576549999986
]
] |
[
[
4.70781395636152,
0,
2.7180576549999995
],
[
1.5692713187871723,
4.438569564143867,
2.7180576549999995
],
[
0,
0,
5.43611531
]
] |
[
59,
67,
12,
12
] |
[
1,
1,
1
] | -0.093916
| 0
| 0
| 225
| 225
|
[
"Pr",
"Ho",
"Mg"
] |
mp-1787
|
mp-1787
|
NdMg3
|
# generated using pymatgen
data_NdMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24536053
_cell_length_b 5.24536053
_cell_length_c 5.24536053
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg3
_chemical_formula_sum 'Nd1 Mg3'
_cell_volume 102.04953588
_cell_formula_units_Z 1
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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Mg Mg3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_NdMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41806000
_cell_length_b 7.41806000
_cell_length_c 7.41806000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdMg3
_chemical_formula_sum 'Nd4 Mg12'
_cell_volume 408.19814370
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg6 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg9 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg10 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg12 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg13 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg14 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.5142051569960673,
1.0707047346195617,
2.622680265
],
[
3.028410313992138,
2.1414094692391226,
5.245360530000001
],
[
4.542615470988207,
3.212114203858684,
7.868040795000001
]
] |
[
[
4.542615470988207,
0,
2.6226802650000005
],
[
1.5142051569960693,
4.282818938478245,
2.6226802650000005
],
[
0,
0,
5.24536053
]
] |
[
60,
12,
12,
12
] |
[
1,
1,
1
] | -0.124934
| 0
| 0
| 225
| 225
|
[
"Mg",
"Nd"
] |
mp-1095039
|
mp-1095039
|
Sr2HfCrO6
|
# generated using pymatgen
data_Sr2HfCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63910843
_cell_length_b 9.79535480
_cell_length_c 5.66653229
_cell_angle_alpha 73.78819021
_cell_angle_beta 119.81614034
_cell_angle_gamma 106.68753798
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfCrO6
_chemical_formula_sum 'Sr4 Hf2 Cr2 O12'
_cell_volume 256.60388395
_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
Sr Sr0 1 0.12527900 0.37493600 0.87548300 1
Sr Sr1 1 0.62450100 0.87456600 0.37463200 1
Sr Sr2 1 0.37559400 0.12543100 0.62555000 1
Sr Sr3 1 0.87472700 0.62515000 0.12440600 1
Hf Hf4 1 0.74961700 0.24997000 0.24942900 1
Hf Hf5 1 0.25036200 0.75010200 0.75049900 1
Cr Cr6 1 0.49984200 0.49983800 0.49988500 1
Cr Cr7 1 0.99985200 0.99980700 0.99998500 1
O O8 1 0.87913900 0.12231000 0.63534000 1
O O9 1 0.37631000 0.62250300 0.13118200 1
O O10 1 0.62373400 0.37755900 0.86870200 1
O O11 1 0.12091700 0.87772700 0.36478200 1
O O12 1 0.36311900 0.12113300 0.12151500 1
O O13 1 0.86046300 0.62077000 0.61888500 1
O O14 1 0.13961200 0.37925300 0.38103900 1
O O15 1 0.63696200 0.87891400 0.87861300 1
O O16 1 0.88038700 0.12088800 0.12146500 1
O O17 1 0.37847100 0.62063000 0.61888700 1
O O18 1 0.62152900 0.37944700 0.38099500 1
O O19 1 0.11958400 0.87906600 0.87872600 1
|
# generated using pymatgen
data_Sr2HfCrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00639764
_cell_length_b 8.00639764
_cell_length_c 8.00639764
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2HfCrO6
_chemical_formula_sum 'Sr8 Hf4 Cr4 O24'
_cell_volume 513.22932945
_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
Sr Sr0 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr2 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr3 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr4 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr5 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr7 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf8 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf9 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf10 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf11 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr13 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr14 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.74453675 0.00000000 1.0
O O17 1 0.00000000 0.75546325 0.50000000 1.0
O O18 1 0.74453675 0.50000000 0.50000000 1.0
O O19 1 0.25546325 0.00000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.24453675 1.0
O O21 1 0.00000000 0.00000000 0.25546325 1.0
O O22 1 0.00000000 0.24453675 0.50000000 1.0
O O23 1 0.00000000 0.25546325 0.00000000 1.0
O O24 1 0.74453675 0.00000000 0.00000000 1.0
O O25 1 0.25546325 0.50000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.74453675 1.0
O O27 1 0.00000000 0.50000000 0.75546325 1.0
O O28 1 0.50000000 0.74453675 0.50000000 1.0
O O29 1 0.50000000 0.75546325 0.00000000 1.0
O O30 1 0.24453675 0.50000000 0.00000000 1.0
O O31 1 0.75546325 0.00000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.74453675 1.0
O O33 1 0.50000000 0.00000000 0.75546325 1.0
O O34 1 0.50000000 0.24453675 0.00000000 1.0
O O35 1 0.50000000 0.25546325 0.50000000 1.0
O O36 1 0.24453675 0.00000000 0.50000000 1.0
O O37 1 0.75546325 0.50000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.24453675 1.0
O O39 1 0.50000000 0.50000000 0.25546325 1.0
|
[
[
6.8848319059218825,
4.245872660933164,
6.47409497570088
],
[
2.952564935998576,
1.816871106247309,
9.767403593444714
],
[
4.916110740300228,
3.033760384892386,
3.229371902688373
],
[
0.9836016473941922,
0.6033378537973335,
6.5232328872642595
],
[
1.967845045812351,
1.209668002627005,
3.2485906792135304
],
[
5.9008305689496705,
3.63973165230813,
9.748705468720196
],
[
3.9349396432388066,
2.424316697309456,
6.496822457194409
],
[
2.467885014033637,
4.849676090618836,
11.375713904906238
],
[
2.220306521233516,
3.0812394260051605,
2.3989072049968687
],
[
3.6925767259801696,
0.6361997519158388,
7.315102268868728
],
[
4.175639230268178,
4.212986514070474,
5.681921062685434
],
[
5.64843179078245,
1.7691010802043232,
10.598228335316763
],
[
3.73997978489328,
0.5893172299099964,
2.410071665961965
],
[
2.2805906225813453,
3.0014368088947716,
7.285709110528391
],
[
5.587556568436067,
1.8479434470450162,
5.710945285784714
],
[
4.1286382894273705,
4.261052374792508,
10.587130838044308
],
[
0.9457726863482272,
0.5890747424681535,
1.5699897862276773
],
[
4.884131849762784,
3.001446508392445,
8.064822038676118
],
[
2.9843168433986134,
1.8477300580961942,
4.93241630755382
],
[
6.923594994590592,
4.261600396411073,
11.426579538957222
]
] |
[
[
5.401617232104009,
0,
1.6192822987774846
],
[
2.467122581522008,
4.849748836851388,
1.5820336851076953
],
[
0,
0,
9.7953548
]
] |
[
38,
38,
38,
38,
72,
72,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.195904
| 0
| 0.033016
| 225
| 225
|
[
"Cr",
"Hf",
"O",
"Sr"
] |
mp-27797
|
mp-27797
|
Li4H4Rh
|
# generated using pymatgen
data_Li4H4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89547330
_cell_length_b 4.89547330
_cell_length_c 4.89547330
_cell_angle_alpha 100.01981695
_cell_angle_beta 100.01981695
_cell_angle_gamma 130.69425874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4H4Rh
_chemical_formula_sum 'Li4 H4 Rh1'
_cell_volume 80.84638869
_cell_formula_units_Z 1
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
Li Li0 1 0.61300200 0.21804300 0.83104500 1
Li Li1 1 0.38699800 0.78195700 0.16895500 1
Li Li2 1 0.21804300 0.38699800 0.60504100 1
Li Li3 1 0.78195700 0.61300200 0.39495900 1
H H4 1 0.93252600 0.26526400 0.19778900 1
H H5 1 0.06747400 0.73473600 0.80221100 1
H H6 1 0.26526400 0.06747400 0.33273800 1
H H7 1 0.73473600 0.93252600 0.66726200 1
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li4H4Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29220200
_cell_length_b 6.29220200
_cell_length_c 4.08399600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4H4Rh
_chemical_formula_sum 'Li8 H8 Rh2'
_cell_volume 161.69277732
_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
Li Li0 1 0.71804300 0.11300200 0.50000000 1.0
Li Li1 1 0.28195700 0.88699800 0.50000000 1.0
Li Li2 1 0.38699800 0.21804300 0.00000000 1.0
Li Li3 1 0.61300200 0.78195700 0.00000000 1.0
Li Li4 1 0.21804300 0.61300200 0.00000000 1.0
Li Li5 1 0.78195700 0.38699800 0.00000000 1.0
Li Li6 1 0.88699800 0.71804300 0.50000000 1.0
Li Li7 1 0.11300200 0.28195700 0.50000000 1.0
H H8 1 0.26526350 0.93252550 0.00000000 1.0
H H9 1 0.73473650 0.06747450 0.00000000 1.0
H H10 1 0.56747450 0.76526350 0.50000000 1.0
H H11 1 0.43252550 0.23473650 0.50000000 1.0
H H12 1 0.76526350 0.43252550 0.50000000 1.0
H H13 1 0.23473650 0.56747450 0.50000000 1.0
H H14 1 0.06747450 0.26526350 0.00000000 1.0
H H15 1 0.93252550 0.73473650 0.00000000 1.0
Rh Rh16 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh17 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.978752469099,
3.6975341981710073,
3.300616860690396
],
[
2.5888669296779008,
0.7517245040304468,
4.150128774937898
],
[
4.0253053110426835,
2.69198393443867,
5.915782178180967
],
[
1.542314087734218,
1.757274767762784,
1.5349634574473263
],
[
0.6175213703633093,
0.8800144294497235,
3.5499762256600675
],
[
4.950098028413591,
3.5692442727517304,
3.9007694099682264
],
[
3.344673118930728,
1.4804374420531075,
2.5033214493566245
],
[
2.2229462798461723,
2.9688212601483466,
4.94742418627167
],
[
0,
0,
0
]
] |
[
[
3.7117462659528146,
0,
1.703514890465468
],
[
1.8558731328240863,
4.449258702201454,
0.8517574451628258
],
[
0,
0,
4.8954733
]
] |
[
3,
3,
3,
3,
1,
1,
1,
1,
45
] |
[
1,
1,
1
] | -0.408669
| 0
| 0.053977
| 87
| 87
|
[
"H",
"Li",
"Rh"
] |
mp-1206898
|
mp-1206898
|
Y2InGe2
|
# generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16407300
_cell_length_b 7.43411600
_cell_length_c 7.43411600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2InGe2
_chemical_formula_sum 'Y4 In2 Ge4'
_cell_volume 230.13199446
_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
Y Y0 1 0.50000000 0.17914000 0.67914000 1
Y Y1 1 0.50000000 0.82086000 0.32086000 1
Y Y2 1 0.50000000 0.32086000 0.17914000 1
Y Y3 1 0.50000000 0.67914000 0.82086000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.00000000 0.50000000 0.50000000 1
Ge Ge6 1 0.00000000 0.62113000 0.12113000 1
Ge Ge7 1 0.00000000 0.37887000 0.87887000 1
Ge Ge8 1 0.00000000 0.87887000 0.62113000 1
Ge Ge9 1 0.00000000 0.12113000 0.37887000 1
|
# generated using pymatgen
data_Y2InGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43411600
_cell_length_b 7.43411600
_cell_length_c 4.16407300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2InGe2
_chemical_formula_sum 'Y4 In2 Ge4'
_cell_volume 230.13199446
_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
Y Y0 1 0.67914000 0.17914000 0.50000000 1.0
Y Y1 1 0.32086000 0.82086000 0.50000000 1.0
Y Y2 1 0.17914000 0.32086000 0.50000000 1.0
Y Y3 1 0.82086000 0.67914000 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge6 1 0.12113000 0.62113000 0.00000000 1.0
Ge Ge7 1 0.87887000 0.37887000 0.00000000 1.0
Ge Ge8 1 0.62113000 0.87887000 0.00000000 1.0
Ge Ge9 1 0.37887000 0.12113000 0.00000000 1.0
|
[
[
2.0820365,
1.33174754024,
5.04880554024
],
[
2.0820364999999996,
6.102368459760001,
2.3853104597600003
],
[
2.0820365,
2.38531045976,
1.3317475402400003
],
[
2.0820364999999996,
5.04880554024,
6.102368459760001
],
[
0,
0,
0
],
[
-2.2760415909725315e-16,
3.717058,
3.7170580000000006
],
[
-2.827435426801537e-16,
4.61755247108,
0.9004944710800004
],
[
-1.724647755143526e-16,
2.81656352892,
6.533621528920001
],
[
-4.0006893461160577e-16,
6.53362152892,
4.617552471080001
],
[
-5.513938358290055e-17,
0.90049447108,
2.81656352892
]
] |
[
[
4.164073,
0,
2.5497593354329586e-16
],
[
-4.552083181945063e-16,
7.434116,
4.552083181945063e-16
],
[
0,
0,
7.434116
]
] |
[
39,
39,
39,
39,
49,
49,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.718561
| 0
| 0.007237
| 127
| 127
|
[
"Ge",
"In",
"Y"
] |
mp-8965
|
mp-8965
|
K2Sn2S5
|
# generated using pymatgen
data_K2Sn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90994473
_cell_length_b 6.90994473
_cell_length_c 11.71380242
_cell_angle_alpha 75.31963090
_cell_angle_beta 75.31963090
_cell_angle_gamma 70.79874094
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sn2S5
_chemical_formula_sum 'K4 Sn4 S10'
_cell_volume 502.01246039
_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
K K0 1 0.88613500 0.55118600 0.18369900 1
K K1 1 0.44881400 0.11386500 0.31630100 1
K K2 1 0.11386500 0.44881400 0.81630100 1
K K3 1 0.55118600 0.88613500 0.68369900 1
Sn Sn4 1 0.24926200 0.93953100 0.05722500 1
Sn Sn5 1 0.06046900 0.75073800 0.44277500 1
Sn Sn6 1 0.75073800 0.06046900 0.94277500 1
Sn Sn7 1 0.93953100 0.24926200 0.55722500 1
S S8 1 0.35747300 0.25019100 0.03660700 1
S S9 1 0.74980900 0.64252700 0.46339300 1
S S10 1 0.64252700 0.74980900 0.96339300 1
S S11 1 0.25019100 0.35747300 0.53660700 1
S S12 1 0.31254700 0.68745300 0.25000000 1
S S13 1 0.68745300 0.31254700 0.75000000 1
S S14 1 0.14791100 0.88271700 0.88358700 1
S S15 1 0.11728300 0.85208900 0.61641300 1
S S16 1 0.88271700 0.14791100 0.38358700 1
S S17 1 0.85208900 0.11728300 0.11641300 1
|
# generated using pymatgen
data_K2Sn2S5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26506399
_cell_length_b 8.00547800
_cell_length_c 11.71380242
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.11357393
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Sn2S5
_chemical_formula_sum 'K8 Sn8 S20'
_cell_volume 1004.02491972
_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
K K0 1 0.78133950 0.33252550 0.18369900 1.0
K K1 1 0.21866050 0.33252550 0.31630100 1.0
K K2 1 0.21866050 0.66747450 0.81630100 1.0
K K3 1 0.78133950 0.66747450 0.68369900 1.0
K K4 1 0.28133950 0.83252550 0.18369900 1.0
K K5 1 0.71866050 0.83252550 0.31630100 1.0
K K6 1 0.71866050 0.16747450 0.81630100 1.0
K K7 1 0.28133950 0.16747450 0.68369900 1.0
Sn Sn8 1 0.90560350 0.84513450 0.05722500 1.0
Sn Sn9 1 0.09439650 0.84513450 0.44277500 1.0
Sn Sn10 1 0.09439650 0.15486550 0.94277500 1.0
Sn Sn11 1 0.90560350 0.15486550 0.55722500 1.0
Sn Sn12 1 0.40560350 0.34513450 0.05722500 1.0
Sn Sn13 1 0.59439650 0.34513450 0.44277500 1.0
Sn Sn14 1 0.59439650 0.65486550 0.94277500 1.0
Sn Sn15 1 0.40560350 0.65486550 0.55722500 1.0
S S16 1 0.19616800 0.44635900 0.03660700 1.0
S S17 1 0.80383200 0.44635900 0.46339300 1.0
S S18 1 0.80383200 0.55364100 0.96339300 1.0
S S19 1 0.19616800 0.55364100 0.53660700 1.0
S S20 1 0.00000000 0.68745300 0.25000000 1.0
S S21 1 0.00000000 0.31254700 0.75000000 1.0
S S22 1 0.98468600 0.86740300 0.88358700 1.0
S S23 1 0.01531400 0.86740300 0.61641300 1.0
S S24 1 0.98468600 0.13259700 0.38358700 1.0
S S25 1 0.01531400 0.13259700 0.11641300 1.0
S S26 1 0.69616800 0.94635900 0.03660700 1.0
S S27 1 0.30383200 0.94635900 0.46339300 1.0
S S28 1 0.30383200 0.05364100 0.96339300 1.0
S S29 1 0.69616800 0.05364100 0.53660700 1.0
S S30 1 0.50000000 0.18745300 0.25000000 1.0
S S31 1 0.50000000 0.81254700 0.75000000 1.0
S S32 1 0.48468600 0.36740300 0.88358700 1.0
S S33 1 0.51531400 0.36740300 0.61641300 1.0
S S34 1 0.48468600 0.63259700 0.38358700 1.0
S S35 1 0.51531400 0.63259700 0.11641300 1.0
|
[
[
3.2153015038286936,
0.730039837804571,
10.547331416263253
],
[
6.965279362004461,
3.5339018841623915,
10.525698716111402
],
[
5.3595848112025255,
5.681410895999247,
4.6687975061113995
],
[
1.6096069530267583,
2.8775488496414274,
4.6904302062632555
],
[
1.8234816131789016,
4.813319700994411,
12.464035964021418
],
[
3.4423601252525904,
6.023756719381436,
8.608994168353238
],
[
6.751404701852317,
1.5981310328094067,
2.7520929583532356
],
[
5.132526189778628,
0.3876940144223824,
6.607134754021418
],
[
6.226708249852339,
4.119530205638767,
13.723202891316218
],
[
2.8624716525582516,
1.6040872705411102,
7.349827241058437
],
[
2.34817806517888,
2.2919205281650523,
1.492926031058437
],
[
5.712414662472967,
4.807363463262707,
7.866301681316219
],
[
3.3888219924084573,
4.407571041305636,
10.536515066187327
],
[
5.1860643226227605,
2.0038796924981823,
4.679613856187329
],
[
2.3948532588548184,
5.463126644316162,
3.0611675042494215
],
[
2.657484876911594,
5.659496557391106,
6.298060208125233
],
[
5.917401438119623,
0.751954176412712,
8.918068714249422
],
[
6.180033056176399,
0.948324089487656,
12.154961418125232
]
] |
[
[
6.684367093401275,
0,
1.7511632511873272
],
[
1.890519221629943,
6.411450733803819,
1.7511632511873272
],
[
0,
0,
11.71380242
]
] |
[
19,
19,
19,
19,
50,
50,
50,
50,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.033663
| 1.8223
| 0
| 15
| 15
|
[
"K",
"S",
"Sn"
] |
mp-335
|
mp-335
|
BaGa4
|
# generated using pymatgen
data_BaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35139290
_cell_length_b 6.35139290
_cell_length_c 6.35139290
_cell_angle_alpha 137.33425492
_cell_angle_beta 137.33425492
_cell_angle_gamma 61.92416347
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGa4
_chemical_formula_sum 'Ba1 Ga4'
_cell_volume 116.30446063
_cell_formula_units_Z 1
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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Ga Ga1 1 0.62108800 0.62108800 0.00000000 1
Ga Ga2 1 0.25000000 0.75000000 0.50000000 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Ga Ga4 1 0.37891200 0.37891200 0.00000000 1
|
# generated using pymatgen
data_BaGa4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62109200
_cell_length_b 4.62109200
_cell_length_c 10.89273999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGa4
_chemical_formula_sum 'Ba2 Ga8'
_cell_volume 232.60892089
_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
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.87891200 1.0
Ga Ga3 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga4 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.62108800 1.0
Ga Ga6 1 0.00000000 0.00000000 0.37891200 1.0
Ga Ga7 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga9 1 0.50000000 0.50000000 0.12108800 1.0
|
[
[
0,
0,
0
],
[
2.265683808195807,
2.642172320239858,
-0.550051309365652
],
[
0.58371185563305,
3.190577245382125,
1.4946091997430437
],
[
3.0642153434044563,
1.0635257484607086,
1.4946091995162374
],
[
1.3822433908416998,
1.6119306736029761,
3.5392697086249334
]
] |
[
[
4.30446708729016,
0,
-1.6810872505971657
],
[
-0.6565398882526533,
4.254102993842833,
-1.6810872501435528
],
[
0,
0,
6.3513929
]
] |
[
56,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.45105
| 0
| 0
| 139
| 139
|
[
"Ba",
"Ga"
] |
mp-570325
|
mp-570325
|
AuSe
|
# generated using pymatgen
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57338570
_cell_length_b 6.57338570
_cell_length_c 8.83547273
_cell_angle_alpha 78.98274013
_cell_angle_beta 78.98274013
_cell_angle_gamma 33.53336720
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuSe
_chemical_formula_sum 'Au4 Se4'
_cell_volume 206.65793663
_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
Au Au0 1 0.96845800 0.96845800 0.28726800 1
Au Au1 1 0.03154200 0.03154200 0.71273200 1
Au Au2 1 0.64916300 0.64916300 0.98298300 1
Au Au3 1 0.35083700 0.35083700 0.01701700 1
Se Se4 1 0.60426300 0.60426300 0.26770500 1
Se Se5 1 0.33319200 0.33319200 0.30080000 1
Se Se6 1 0.66680800 0.66680800 0.69920000 1
Se Se7 1 0.39573700 0.39573700 0.73229500 1
|
# generated using pymatgen
data_AuSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.58786799
_cell_length_b 3.79251600
_cell_length_c 8.83547273
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.51297113
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AuSe
_chemical_formula_sum 'Au8 Se8'
_cell_volume 413.31587281
_cell_formula_units_Z 8
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
Au Au0 1 0.96845800 0.00000000 0.71273200 1.0
Au Au1 1 0.53154200 0.50000000 0.28726800 1.0
Au Au2 1 0.64916300 0.00000000 0.01701700 1.0
Au Au3 1 0.85083700 0.50000000 0.98298300 1.0
Au Au4 1 0.46845800 0.50000000 0.71273200 1.0
Au Au5 1 0.03154200 0.00000000 0.28726800 1.0
Au Au6 1 0.14916300 0.50000000 0.01701700 1.0
Au Au7 1 0.35083700 0.00000000 0.98298300 1.0
Se Se8 1 0.60426300 0.00000000 0.73229500 1.0
Se Se9 1 0.83319200 0.50000000 0.69920000 1.0
Se Se10 1 0.66680800 0.00000000 0.30080000 1.0
Se Se11 1 0.89573700 0.50000000 0.26770500 1.0
Se Se12 1 0.10426300 0.50000000 0.73229500 1.0
Se Se13 1 0.33319200 0.00000000 0.69920000 1.0
Se Se14 1 0.16680800 0.50000000 0.30080000 1.0
Se Se15 1 0.39573700 0.00000000 0.26770500 1.0
|
[
[
-5.200670298284466e-16,
0.38905777531992475,
2.458902152798593
],
[
1.8962579994204067,
5.7782394049464285,
5.120365716966697
],
[
-1.079683399846369e-15,
4.327432081666212,
7.803673201453261
],
[
1.8962579994204074,
1.8398650986001408,
-0.22440533168797006
],
[
-1.1607211704145626e-15,
4.8812553684541315,
1.3710467416352434
],
[
1.8962579994204076,
2.05750901609174,
2.238620156531937
],
[
-9.287197206963939e-16,
4.1097881641746135,
5.340647713233353
],
[
1.8962579994204074,
1.2860418118122219,
6.208221128130047
]
] |
[
[
3.792515998840816,
0,
2.3222462893477662e-16
],
[
-1.8962579994204096,
6.167297180266352,
-1.25620486023471
],
[
0,
0,
8.83547273
]
] |
[
79,
79,
79,
79,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.327315
| 0
| 0.009552
| 12
| 12
|
[
"Au",
"Se"
] |
mp-1225233
|
mp-1225233
|
EuZnSn
|
# generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11162526
_cell_length_b 6.11162526
_cell_length_c 7.68790374
_cell_angle_alpha 51.45808649
_cell_angle_beta 51.45808649
_cell_angle_gamma 46.37008956
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZnSn
_chemical_formula_sum 'Eu2 Zn2 Sn2'
_cell_volume 152.81418069
_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
Eu Eu0 1 0.53756100 0.53756100 0.71405600 1
Eu Eu1 1 0.46243900 0.46243900 0.28594400 1
Zn Zn2 1 0.84711900 0.84711900 0.10081000 1
Zn Zn3 1 0.15288100 0.15288100 0.89919000 1
Sn Sn4 1 0.17139800 0.17139800 0.27422000 1
Sn Sn5 1 0.82860200 0.82860200 0.72578000 1
|
# generated using pymatgen
data_EuZnSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.23607800
_cell_length_b 4.81231800
_cell_length_c 7.68790374
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.67428530
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuZnSn
_chemical_formula_sum 'Eu4 Zn4 Sn4'
_cell_volume 305.62836137
_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
Eu Eu0 1 0.53756100 0.00000000 0.28594400 1.0
Eu Eu1 1 0.46243900 0.00000000 0.71405600 1.0
Eu Eu2 1 0.03756100 0.50000000 0.28594400 1.0
Eu Eu3 1 0.96243900 0.50000000 0.71405600 1.0
Zn Zn4 1 0.84711900 0.00000000 0.89919000 1.0
Zn Zn5 1 0.15288100 0.00000000 0.10081000 1.0
Zn Zn6 1 0.34711900 0.50000000 0.89919000 1.0
Zn Zn7 1 0.65288100 0.50000000 0.10081000 1.0
Sn Sn8 1 0.67139800 0.50000000 0.72578000 1.0
Sn Sn9 1 0.32860200 0.50000000 0.27422000 1.0
Sn Sn10 1 0.17139800 0.00000000 0.72578000 1.0
Sn Sn11 1 0.82860200 0.00000000 0.27422000 1.0
|
[
[
2.814846434337191,
1.1813483615490719,
5.683729526172818
],
[
3.67182988038078,
4.422186191529221,
3.665384559539671
],
[
4.1739791699840225,
1.1484556137225022,
2.4827357045960214
],
[
2.3126971447339484,
4.455078939355789,
6.866378381116467
],
[
1.5470588342232339,
2.146064077276136,
2.5129986150341064
],
[
4.939617480494737,
3.4574704758021553,
6.836115470678382
]
] |
[
[
4.429567209043667,
0,
1.8807814491792465
],
[
2.0571091056743036,
5.603534553078291,
1.3117415745792378
],
[
0,
0,
6.156591061954004
]
] |
[
63,
63,
30,
30,
50,
50
] |
[
1,
1,
1
] | -0.497148
| 0
| 0.045695
| 12
| 12
|
[
"Eu",
"Sn",
"Zn"
] |
mp-7951
|
mp-7951
|
ThSe2
|
# generated using pymatgen
data_ThSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45232200
_cell_length_b 7.63769900
_cell_length_c 9.11923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSe2
_chemical_formula_sum 'Th4 Se8'
_cell_volume 310.10406881
_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
Th Th0 1 0.25000000 0.24965300 0.87858100 1
Th Th1 1 0.25000000 0.74965300 0.62141900 1
Th Th2 1 0.75000000 0.75034700 0.12141900 1
Th Th3 1 0.75000000 0.25034700 0.37858100 1
Se Se4 1 0.25000000 0.36019300 0.56976800 1
Se Se5 1 0.25000000 0.86019300 0.93023200 1
Se Se6 1 0.75000000 0.63980700 0.43023200 1
Se Se7 1 0.75000000 0.13980700 0.06976800 1
Se Se8 1 0.25000000 0.47085700 0.16397900 1
Se Se9 1 0.25000000 0.97085700 0.33602100 1
Se Se10 1 0.75000000 0.52914300 0.83602100 1
Se Se11 1 0.75000000 0.02914300 0.66397900 1
|
# generated using pymatgen
data_ThSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45232200
_cell_length_b 7.63769900
_cell_length_c 9.11923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSe2
_chemical_formula_sum 'Th4 Se8'
_cell_volume 310.10406881
_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
Th Th0 1 0.25000000 0.74965300 0.37858100 1.0
Th Th1 1 0.25000000 0.24965300 0.12141900 1.0
Th Th2 1 0.75000000 0.25034700 0.62141900 1.0
Th Th3 1 0.75000000 0.75034700 0.87858100 1.0
Se Se4 1 0.25000000 0.86019300 0.06976800 1.0
Se Se5 1 0.25000000 0.36019300 0.43023200 1.0
Se Se6 1 0.75000000 0.13980700 0.93023200 1.0
Se Se7 1 0.75000000 0.63980700 0.56976800 1.0
Se Se8 1 0.25000000 0.97085700 0.66397900 1.0
Se Se9 1 0.25000000 0.47085700 0.83602100 1.0
Se Se10 1 0.75000000 0.02914300 0.33602100 1.0
Se Se11 1 0.75000000 0.52914300 0.16397900 1.0
|
[
[
1.1130804999999997,
1.906774468447,
8.011985726954
],
[
1.1130804999999995,
5.725623968447,
5.666865273046001
],
[
3.3392414999999995,
5.730924531553,
1.1072482730460007
],
[
3.3392415,
1.9120750315529997,
3.4523687269540004
],
[
1.1130804999999997,
2.751045715907,
5.195847717712001
],
[
1.1130804999999995,
6.569895215907,
8.483003282288001
],
[
3.3392414999999995,
4.886653284093,
3.923386282288001
],
[
3.3392415,
1.067803784093,
0.6362307177120002
],
[
1.1130804999999997,
3.596264038043,
1.4953628720860006
],
[
1.1130804999999995,
7.415113538042999,
3.0642541279140008
],
[
3.3392414999999995,
4.041434961957,
7.623871127914001
],
[
3.3392415,
0.222585461957,
6.054979872086
]
] |
[
[
4.452322,
0,
2.7262609430366707e-16
],
[
-4.67674181660047e-16,
7.637699,
4.67674181660047e-16
],
[
0,
0,
9.119234
]
] |
[
90,
90,
90,
90,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -2.044972
| 0.6468
| 0
| 62
| 62
|
[
"Th",
"Se"
] |
mp-1076070
|
mp-1076070
|
LaCuO3
|
# generated using pymatgen
data_LaCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87166900
_cell_length_b 3.87166900
_cell_length_c 3.87166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuO3
_chemical_formula_sum 'La1 Cu1 O3'
_cell_volume 58.03562468
_cell_formula_units_Z 1
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
La La0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.50000000 0.00000000 0.00000000 1
O O3 1 0.00000000 0.50000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaCuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87166900
_cell_length_b 3.87166900
_cell_length_c 3.87166900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCuO3
_chemical_formula_sum 'La1 Cu1 O3'
_cell_volume 58.03562468
_cell_formula_units_Z 1
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
La La0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.00000000 0.00000000 1.0
O O3 1 0.00000000 0.50000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.9358344999999997,
1.9358345,
1.9358345000000001
],
[
0,
0,
0
],
[
1.9358345,
0,
1.1853567620520085e-16
],
[
-1.1853567620520085e-16,
1.9358345,
1.1853567620520085e-16
],
[
0,
0,
1.9358345
]
] |
[
[
3.871669,
0,
2.370713524104017e-16
],
[
-2.370713524104017e-16,
3.871669,
2.370713524104017e-16
],
[
0,
0,
3.871669
]
] |
[
57,
29,
8,
8,
8
] |
[
1,
1,
1
] | -2.399635
| 0
| 0.024221
| 221
| 221
|
[
"Cu",
"La",
"O"
] |
mp-20665
|
mp-20665
|
CeInCu
|
# generated using pymatgen
data_CeInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36684979
_cell_length_b 7.36684979
_cell_length_c 4.29487700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999809
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInCu
_chemical_formula_sum 'Ce3 In3 Cu3'
_cell_volume 201.85755092
_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
Ce Ce0 1 0.00000000 0.58185100 0.50000000 1
Ce Ce1 1 0.41814900 0.41814900 0.50000000 1
Ce Ce2 1 0.58185100 0.00000000 0.50000000 1
In In3 1 0.75277500 0.75277500 0.00000000 1
In In4 1 0.00000000 0.24722500 0.00000000 1
In In5 1 0.24722500 0.00000000 0.00000000 1
Cu Cu6 1 0.33333300 0.66666700 0.00000000 1
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1
Cu Cu8 1 0.66666700 0.33333300 0.00000000 1
|
# generated using pymatgen
data_CeInCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36684979
_cell_length_b 7.36684979
_cell_length_c 4.29487700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeInCu
_chemical_formula_sum 'Ce3 In3 Cu3'
_cell_volume 201.85754719
_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
Ce Ce0 1 0.00000000 0.58185100 0.50000000 1.0
Ce Ce1 1 0.41814900 0.41814900 0.50000000 1.0
Ce Ce2 1 0.58185100 0.00000000 0.50000000 1.0
In In3 1 0.75277500 0.75277500 0.00000000 1.0
In In4 1 0.00000000 0.24722500 0.00000000 1.0
In In5 1 0.24722500 0.00000000 0.00000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu8 1 0.66666667 0.33333333 0.00000000 1.0
|
[
[
2.1474385,
2.3604330229146056e-16,
4.286408917161289
],
[
2.147438500000001,
3.7121390847152336,
5.2236452076722735
],
[
2.1474385000000007,
2.667740102078694,
1.5402203474881375
],
[
6.038669828396641e-16,
1.577265631955129,
6.456215017754231
],
[
6.09509060881757e-32,
1.4390429757717167e-16,
1.8212694393327498
],
[
4.294877000000001,
4.802613554838799,
2.772790015234718
],
[
1.6283870504996505e-15,
4.253252791195952,
-1.4178553382050893e-7
],
[
2.1474385,
0,
1.3149268426953965e-16
],
[
4.2948770000000005,
2.126626395597977,
3.6834248241072336
]
] |
[
[
4.294877,
0,
2.629853685390793e-16
],
[
2.4425805757494753e-15,
6.379879186793928,
-3.6834251076783
],
[
0,
0,
7.36684979
]
] |
[
58,
58,
58,
49,
49,
49,
29,
29,
29
] |
[
1,
1,
1
] | -0.354143
| 0
| 0
| 189
| 189
|
[
"Ce",
"Cu",
"In"
] |
mp-1219740
|
mp-1219740
|
PrUN2
|
# generated using pymatgen
data_PrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18379641
_cell_length_b 6.18379641
_cell_length_c 6.18379713
_cell_angle_alpha 33.21159674
_cell_angle_beta 33.21159674
_cell_angle_gamma 33.21158875
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrUN2
_chemical_formula_sum 'Pr1 U1 N2'
_cell_volume 63.15385477
_cell_formula_units_Z 1
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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
U U1 1 0.50000000 0.50000000 0.50000000 1
N N2 1 0.23405100 0.23405100 0.23405100 1
N N3 1 0.76594900 0.76594900 0.76594900 1
|
# generated using pymatgen
data_PrUN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.53447652
_cell_length_b 3.53447652
_cell_length_c 17.51218127
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrUN2
_chemical_formula_sum 'Pr3 U3 N6'
_cell_volume 189.46154602
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.66666667 0.33333333 0.33333333 1.0
Pr Pr2 1 0.33333333 0.66666667 0.66666667 1.0
U U3 1 0.66666667 0.33333333 0.83333333 1.0
U U4 1 0.33333333 0.66666667 0.16666667 1.0
U U5 1 1.00000000 1.00000000 0.50000000 1.0
N N6 1 0.33333333 0.66666667 0.90071767 1.0
N N7 1 0.00000000 0.00000000 0.76594900 1.0
N N8 1 0.00000000 0.00000000 0.23405100 1.0
N N9 1 0.66666667 0.33333333 0.09928233 1.0
N N10 1 0.66666667 0.33333333 0.56738433 1.0
N N11 1 0.33333333 0.66666667 0.43261567 1.0
|
[
[
0,
0,
0
],
[
2.4649915508228157,
1.5076165029254431,
4.102000978131749
],
[
1.1538674749232618,
0.7057183002524059,
2.3146563835709086
],
[
3.77611562672237,
2.3095147055984806,
5.8893455726925925
]
] |
[
[
3.3870667275650828,
0,
1.0101024131317504
],
[
1.5429163740805487,
3.0152330058508863,
1.0101024131317504
],
[
0,
0,
6.18379713
]
] |
[
59,
92,
7,
7
] |
[
1,
1,
1
] | -1.541687
| 0
| 0
| 166
| 166
|
[
"N",
"Pr",
"U"
] |
mp-1080702
|
mp-1080702
|
Ba(CuSb)2
|
# generated using pymatgen
data_Ba(CuSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68299300
_cell_length_b 4.68299300
_cell_length_c 10.85396900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuSb)2
_chemical_formula_sum 'Ba2 Cu4 Sb4'
_cell_volume 238.03213615
_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
Ba Ba0 1 0.00000000 0.50000000 0.76122900 1
Ba Ba1 1 0.50000000 0.00000000 0.23877100 1
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.00000000 0.50000000 0.36944700 1
Cu Cu5 1 0.50000000 0.00000000 0.63055300 1
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1
Sb Sb8 1 0.00000000 0.50000000 0.12551200 1
Sb Sb9 1 0.50000000 0.00000000 0.87448800 1
|
# generated using pymatgen
data_Ba(CuSb)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68299300
_cell_length_b 4.68299300
_cell_length_c 10.85396900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CuSb)2
_chemical_formula_sum 'Ba2 Cu4 Sb4'
_cell_volume 238.03213615
_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
Ba Ba0 1 0.00000000 0.50000000 0.76122900 1.0
Ba Ba1 1 0.50000000 0.00000000 0.23877100 1.0
Cu Cu2 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.36944700 1.0
Cu Cu5 1 0.50000000 0.00000000 0.63055300 1.0
Sb Sb6 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb7 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb8 1 0.00000000 0.50000000 0.12551200 1.0
Sb Sb9 1 0.50000000 0.00000000 0.87448800 1.0
|
[
[
-1.4337530969698653e-16,
2.3414965,
8.262355967901
],
[
2.3414965,
0,
2.591613032099
],
[
0,
0,
0
],
[
2.3414965,
2.3414965,
2.8675061939397305e-16
],
[
-1.4337530969698653e-16,
2.3414965,
4.009966285143
],
[
2.3414965,
0,
6.844002714857
],
[
0,
0,
5.4269845
],
[
2.3414965,
2.3414965,
5.4269845
],
[
-1.4337530969698653e-16,
2.3414965,
1.362303357128
],
[
2.3414965,
0,
9.491665642872
]
] |
[
[
4.682993,
0,
2.8675061939397305e-16
],
[
-2.8675061939397305e-16,
4.682993,
2.8675061939397305e-16
],
[
0,
0,
10.853969
]
] |
[
56,
56,
29,
29,
29,
29,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.542467
| 0
| 0
| 129
| 129
|
[
"Ba",
"Cu",
"Sb"
] |
mp-20510
|
mp-20510
|
Yb(FeGe)2
|
# generated using pymatgen
data_Yb(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01910667
_cell_length_b 6.01910667
_cell_length_c 6.01910667
_cell_angle_alpha 142.28127638
_cell_angle_beta 142.28127638
_cell_angle_gamma 54.40533191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(FeGe)2
_chemical_formula_sum 'Yb1 Fe2 Ge2'
_cell_volume 81.06212566
_cell_formula_units_Z 1
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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.75000000 0.25000000 0.50000000 1
Fe Fe2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.62198100 0.62198100 0.00000000 1
Ge Ge4 1 0.37801900 0.37801900 0.00000000 1
|
# generated using pymatgen
data_Yb(FeGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89130800
_cell_length_b 3.89130800
_cell_length_c 10.70672800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(FeGe)2
_chemical_formula_sum 'Yb2 Fe4 Ge4'
_cell_volume 162.12425138
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.75000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87801900 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62198100 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37801900 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12198100 1.0
|
[
[
0,
0,
0
],
[
2.6543864211842427,
0.9143125633084199,
1.751702395686164
],
[
0.5983540474608686,
2.742937689925259,
1.7517023958985982
],
[
2.023142769428355,
2.2747401697565373,
-0.09628546861204794
],
[
1.229597699216756,
1.3825100834771422,
3.599690260196811
]
] |
[
[
3.682402608045929,
0,
-1.2578509394200528
],
[
-0.4296621394008182,
3.657250253233679,
-1.2578509389951849
],
[
0,
0,
6.01910667
]
] |
[
70,
26,
26,
32,
32
] |
[
1,
1,
1
] | -0.400601
| 0
| 0
| 139
| 139
|
[
"Fe",
"Ge",
"Yb"
] |
mp-1246871
|
mp-1246871
|
DyMgMnS4
|
# generated using pymatgen
data_DyMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74106626
_cell_length_b 7.55652854
_cell_length_c 7.55628571
_cell_angle_alpha 60.18353225
_cell_angle_beta 59.17145785
_cell_angle_gamma 59.20400402
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgMnS4
_chemical_formula_sum 'Dy2 Mg2 Mn2 S8'
_cell_volume 309.07027956
_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
Dy Dy0 1 0.49998200 0.49999600 0.49998800 1
Dy Dy1 1 0.00003100 0.49999900 0.50004500 1
Mg Mg2 1 0.87588500 0.87407100 0.87419300 1
Mg Mg3 1 0.12407000 0.12595700 0.12588500 1
Mn Mn4 1 0.50016400 0.50003100 0.99966800 1
Mn Mn5 1 0.49993300 0.99989000 0.50004900 1
S S6 1 0.71502800 0.75510500 0.75527100 1
S S7 1 0.27039900 0.23163600 0.72744300 1
S S8 1 0.27054100 0.72746200 0.23164900 1
S S9 1 0.72534600 0.24473500 0.24500200 1
S S10 1 0.72945800 0.27254800 0.76835900 1
S S11 1 0.27460500 0.75528200 0.75505200 1
S S12 1 0.28494600 0.24492500 0.24479200 1
S S13 1 0.72961700 0.76835600 0.27260400 1
|
# generated using pymatgen
data_DyMgMnS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57735957
_cell_length_b 7.74106626
_cell_length_c 10.53825347
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgMnS4
_chemical_formula_sum 'Dy4 Mg4 Mn4 S16'
_cell_volume 618.14067435
_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
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.50000000 0.25000000 0.87419450 1.0
Mg Mg5 1 0.00000000 0.25000000 0.62580550 1.0
Mg Mg6 1 0.00000000 0.75000000 0.37419450 1.0
Mg Mg7 1 0.50000000 0.75000000 0.12580550 1.0
Mn Mn8 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn9 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn10 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn11 1 0.25000000 0.75000000 0.75000000 1.0
S S12 1 0.50000000 0.97018750 0.75525050 1.0
S S13 1 0.24787900 0.75000000 0.97960200 1.0
S S14 1 0.75212100 0.75000000 0.97960200 1.0
S S15 1 0.00000000 0.97018750 0.74474950 1.0
S S16 1 0.74787900 0.75000000 0.52039800 1.0
S S17 1 0.50000000 0.52981250 0.75525050 1.0
S S18 1 0.00000000 0.52981250 0.74474950 1.0
S S19 1 0.25212100 0.75000000 0.52039800 1.0
S S20 1 0.00000000 0.47018750 0.25525050 1.0
S S21 1 0.74787900 0.25000000 0.47960200 1.0
S S22 1 0.25212100 0.25000000 0.47960200 1.0
S S23 1 0.50000000 0.47018750 0.24474950 1.0
S S24 1 0.24787900 0.25000000 0.02039800 1.0
S S25 1 0.00000000 0.02981250 0.25525050 1.0
S S26 1 0.50000000 0.02981250 0.24474950 1.0
S S27 1 0.75212100 0.25000000 0.02039800 1.0
|
[
[
0.08176070989579179,
5.416063275974964,
-0.08181645917326513
],
[
-1.8470501773689016,
2.7085245145318924,
1.8993990428721683
],
[
3.8435272667303466,
4.062591787670382,
-2.0471256196459495
],
[
0.013589710113878252,
1.353812710527638,
5.640034804006282
],
[
1.93064840347048,
2.707202955445783,
1.7969808840290225
],
[
0.08134635410856703,
5.416128270684117,
-3.859314722651582
],
[
3.6623074377769984,
2.5472455599945505,
-0.06382302969555956
],
[
-1.644094157624481,
5.404537547551837,
2.001373036816967
],
[
0.18792015683061059,
2.719974415794341,
0.11686515651879399
],
[
1.893040161357395,
5.255623836430847,
1.911910627634054
],
[
3.6696251339709125,
2.6962892605338453,
3.4762686617794136
],
[
1.9641500413415633,
0.1606290074458131,
1.6811877035932348
],
[
0.19493824316849323,
2.8691806031065186,
3.656698155856105
],
[
5.5015609609884155,
0.01202943741906312,
1.591682893706656
]
] |
[
[
7.551585764418206,
0,
-0.2061313638258639
],
[
-3.6940070639814713,
5.416225762747846,
-3.757161698590001
],
[
0,
0,
7.55652854
]
] |
[
66,
66,
12,
12,
25,
25,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.551554
| 0
| 0.07569
| 74
| 74
|
[
"Dy",
"Mg",
"Mn",
"S"
] |
mp-22408
|
mp-22408
|
CoO
|
# generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59788059
_cell_length_b 4.59790365
_cell_length_c 5.62464534
_cell_angle_alpha 113.98280965
_cell_angle_beta 66.01816390
_cell_angle_gamma 89.87342398
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO
_chemical_formula_sum 'Co4 O4'
_cell_volume 97.24749745
_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
Co Co0 1 0.00007100 0.99977700 0.00014700 1
Co Co1 1 0.25022500 0.24992900 0.50014900 1
Co Co2 1 0.50007900 0.49977300 0.00014300 1
Co Co3 1 0.75023000 0.74992000 0.50014400 1
O O4 1 0.87481300 0.12513000 0.74985600 1
O O5 1 0.12486500 0.37518700 0.24985400 1
O O6 1 0.37484600 0.62513300 0.74985500 1
O O7 1 0.62487300 0.87515200 0.24985300 1
|
# generated using pymatgen
data_CoO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59861356
_cell_length_b 4.59861356
_cell_length_c 4.59861356
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoO
_chemical_formula_sum 'Co4 O4'
_cell_volume 97.24801527
_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
Co Co0 1 0.75000000 0.25000000 0.75000000 1.0
Co Co1 1 0.75000000 0.75000000 0.25000000 1.0
Co Co2 1 0.25000000 0.25000000 0.25000000 1.0
Co Co3 1 0.25000000 0.75000000 0.75000000 1.0
O O4 1 0.50000000 0.50000000 0.50000000 1.0
O O5 1 0.50000000 0.00000000 0.00000000 1.0
O O6 1 0.00000000 0.50000000 0.00000000 1.0
O O7 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
3.357591321753779,
4.115327817078137,
-3.7362941292538236
],
[
0.41826508099754783,
3.0857890050691203,
0.9448989017803915
],
[
1.678347098752351,
2.057484879067933,
-1.8674590040721673
],
[
2.9399522243558205,
1.0279584139189952,
0.9448565653552345
],
[
0.4201971189148931,
0.5152221242073797,
3.749872838139259
],
[
0.8388541719610438,
3.601723131541015,
-0.9312854391042898
],
[
2.0994716829112203,
2.5728963217965135,
1.881088079194134
],
[
3.3604346179516944,
1.5438801935308115,
-0.9312510797986762
]
] |
[
[
4.200954898593934,
0,
-1.8688755749548858
],
[
-0.8424865804449809,
4.1156200260999904,
-1.868794820849413
],
[
0,
0,
5.62464534
]
] |
[
27,
27,
27,
27,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.284381
| 0.8425
| 0
| 216
| 216
|
[
"Co",
"O"
] |
mp-754242
|
mp-754242
|
LiFe2(PO4)2
|
# generated using pymatgen
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90712942
_cell_length_b 4.90712942
_cell_length_c 6.26354900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.78841194
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2(PO4)2
_chemical_formula_sum 'Li1 Fe2 P2 O8'
_cell_volume 140.05089986
_cell_formula_units_Z 1
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
Li Li0 1 0.16586100 0.83413900 0.50000000 1
Fe Fe1 1 0.49983200 0.50016800 0.77154800 1
Fe Fe2 1 0.49983200 0.50016800 0.22845200 1
P P3 1 0.14815500 0.85184500 0.00000000 1
P P4 1 0.84163600 0.15836400 0.50000000 1
O O5 1 0.25361800 0.74638200 0.79677300 1
O O6 1 0.80366700 0.73173800 0.00000000 1
O O7 1 0.26826200 0.19633300 0.00000000 1
O O8 1 0.25361800 0.74638200 0.20322700 1
O O9 1 0.73550000 0.26450000 0.30085700 1
O O10 1 0.73021100 0.81165600 0.50000000 1
O O11 1 0.18834400 0.26978900 0.50000000 1
O O12 1 0.73550000 0.26450000 0.69914300 1
|
# generated using pymatgen
data_LiFe2(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50307800
_cell_length_b 8.12624200
_cell_length_c 6.26354900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2(PO4)2
_chemical_formula_sum 'Li2 Fe4 P4 O16'
_cell_volume 280.10179990
_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
Li Li0 1 0.50000000 0.66586100 0.50000000 1.0
Li Li1 1 0.00000000 0.16586100 0.50000000 1.0
Fe Fe2 1 0.50000000 0.99983200 0.22845200 1.0
Fe Fe3 1 0.50000000 0.99983200 0.77154800 1.0
Fe Fe4 1 0.00000000 0.49983200 0.22845200 1.0
Fe Fe5 1 0.00000000 0.49983200 0.77154800 1.0
P P6 1 0.50000000 0.64815500 0.00000000 1.0
P P7 1 0.50000000 0.34163600 0.50000000 1.0
P P8 1 0.00000000 0.14815500 0.00000000 1.0
P P9 1 0.00000000 0.84163600 0.50000000 1.0
O O10 1 0.50000000 0.75361800 0.20322700 1.0
O O11 1 0.76770250 0.03596450 0.00000000 1.0
O O12 1 0.23229750 0.03596450 0.00000000 1.0
O O13 1 0.50000000 0.75361800 0.79677300 1.0
O O14 1 0.50000000 0.23550000 0.69914300 1.0
O O15 1 0.77093350 0.95927750 0.50000000 1.0
O O16 1 0.22906650 0.95927750 0.50000000 1.0
O O17 1 0.50000000 0.23550000 0.30085700 1.0
O O18 1 0.00000000 0.25361800 0.20322700 1.0
O O19 1 0.26770250 0.53596450 0.00000000 1.0
O O20 1 0.73229750 0.53596450 0.00000000 1.0
O O21 1 0.00000000 0.25361800 0.79677300 1.0
O O22 1 0.00000000 0.73550000 0.69914300 1.0
O O23 1 0.27093350 0.45927750 0.50000000 1.0
O O24 1 0.72906650 0.45927750 0.50000000 1.0
O O25 1 0.00000000 0.73550000 0.30085700 1.0
|
[
[
3.7911240742274237,
0.7557570235500736,
3.1317744999999997
],
[
1.543980855912007,
2.2775187934178636,
1.4309202961480003
],
[
1.543980855912007,
2.2775187934178636,
4.832628703852
],
[
3.910259920823364,
0.6750784200267762,
6.263549
],
[
-0.7558671566192684,
3.834972165081542,
3.1317744999999997
],
[
3.200646016522694,
1.1556278136434877,
1.2729222726229998
],
[
2.1269110862984557,
3.6619638121403875,
4.613508432622975e-16
],
[
0.4748113871738348,
1.2223542041323143,
1.3959919045818344e-16
],
[
3.200646016522694,
1.1556278136434877,
4.990626727377
],
[
-0.041724932835990595,
3.351356200801147,
4.379116438507001
],
[
2.652873907449273,
3.327256509508098,
3.1317745000000006
],
[
0.9808344090031228,
0.858202355246351,
3.1317745
],
[
-0.041724932835990595,
3.351356200801147,
1.884432561493
]
] |
[
[
4.90712942,
0,
3.0047501686024043e-16
],
[
-1.8214285036383286,
4.556568593883272,
3.0047501686024043e-16
],
[
0,
0,
6.263549
]
] |
[
3,
26,
26,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.366391
| 0.5076
| 0.046561
| 38
| 38
|
[
"Fe",
"Li",
"O",
"P"
] |
mp-505577
|
mp-505577
|
Dy3Ge5
|
# generated using pymatgen
data_Dy3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09534702
_cell_length_b 9.16798241
_cell_length_c 7.46639316
_cell_angle_alpha 82.99668557
_cell_angle_beta 55.09739476
_cell_angle_gamma 41.90591967
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ge5
_chemical_formula_sum 'Dy6 Ge10'
_cell_volume 346.12248417
_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
Dy Dy0 1 0.99623700 0.00376300 0.99623700 1
Dy Dy1 1 0.24623700 0.25376300 0.24623700 1
Dy Dy2 1 0.93952700 0.89564100 0.56753600 1
Dy Dy3 1 0.56753600 0.59729600 0.93952700 1
Dy Dy4 1 0.65270400 0.68246400 0.35435900 1
Dy Dy5 1 0.35435900 0.31047300 0.65270400 1
Ge Ge6 1 0.44154100 0.55845900 0.44154100 1
Ge Ge7 1 0.69154100 0.80845900 0.69154100 1
Ge Ge8 1 0.40289100 0.47044900 0.89652300 1
Ge Ge9 1 0.89652300 0.23013800 0.40289100 1
Ge Ge10 1 0.01986200 0.35347700 0.77955100 1
Ge Ge11 1 0.77955100 0.84710900 0.01986200 1
Ge Ge12 1 0.50042100 0.32502600 0.16518200 1
Ge Ge13 1 0.16518200 0.00937200 0.50042100 1
Ge Ge14 1 0.24062800 0.08481800 0.92497400 1
Ge Ge15 1 0.92497400 0.74957900 0.24062800 1
|
# generated using pymatgen
data_Dy3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77792400
_cell_length_b 13.76966600
_cell_length_c 17.40181600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ge5
_chemical_formula_sum 'Dy24 Ge40'
_cell_volume 1384.48993639
_cell_formula_units_Z 8
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
Dy Dy0 1 0.75000000 0.00376300 0.25000000 1.0
Dy Dy1 1 0.50000000 0.25376300 0.50000000 1.0
Dy Dy2 1 0.98158850 0.24646850 0.66758400 1.0
Dy Dy3 1 0.01841150 0.24646850 0.33241600 1.0
Dy Dy4 1 0.76841150 0.49646850 0.41758400 1.0
Dy Dy5 1 0.23158850 0.49646850 0.58241600 1.0
Dy Dy6 1 0.75000000 0.50376300 0.75000000 1.0
Dy Dy7 1 0.50000000 0.75376300 0.00000000 1.0
Dy Dy8 1 0.98158850 0.74646850 0.16758400 1.0
Dy Dy9 1 0.01841150 0.74646850 0.83241600 1.0
Dy Dy10 1 0.76841150 0.99646850 0.91758400 1.0
Dy Dy11 1 0.23158850 0.99646850 0.08241600 1.0
Dy Dy12 1 0.25000000 0.50376300 0.25000000 1.0
Dy Dy13 1 0.00000000 0.75376300 0.50000000 1.0
Dy Dy14 1 0.48158850 0.74646850 0.66758400 1.0
Dy Dy15 1 0.51841150 0.74646850 0.33241600 1.0
Dy Dy16 1 0.26841150 0.99646850 0.41758400 1.0
Dy Dy17 1 0.73158850 0.99646850 0.58241600 1.0
Dy Dy18 1 0.25000000 0.00376300 0.75000000 1.0
Dy Dy19 1 0.00000000 0.25376300 0.00000000 1.0
Dy Dy20 1 0.48158850 0.24646850 0.16758400 1.0
Dy Dy21 1 0.51841150 0.24646850 0.83241600 1.0
Dy Dy22 1 0.26841150 0.49646850 0.91758400 1.0
Dy Dy23 1 0.73158850 0.49646850 0.08241600 1.0
Ge Ge24 1 0.25000000 0.05845900 0.25000000 1.0
Ge Ge25 1 0.00000000 0.30845900 0.50000000 1.0
Ge Ge26 1 0.43348600 0.35029300 0.68667000 1.0
Ge Ge27 1 0.56651400 0.35029300 0.31333000 1.0
Ge Ge28 1 0.81651400 0.10029300 0.43667000 1.0
Ge Ge29 1 0.18348600 0.10029300 0.56333000 1.0
Ge Ge30 1 0.49510400 0.16719850 0.66272350 1.0
Ge Ge31 1 0.50489600 0.16719850 0.33727650 1.0
Ge Ge32 1 0.25489600 0.41719850 0.41272350 1.0
Ge Ge33 1 0.74510400 0.41719850 0.58727650 1.0
Ge Ge34 1 0.25000000 0.55845900 0.75000000 1.0
Ge Ge35 1 0.00000000 0.80845900 0.00000000 1.0
Ge Ge36 1 0.43348600 0.85029300 0.18667000 1.0
Ge Ge37 1 0.56651400 0.85029300 0.81333000 1.0
Ge Ge38 1 0.81651400 0.60029300 0.93667000 1.0
Ge Ge39 1 0.18348600 0.60029300 0.06333000 1.0
Ge Ge40 1 0.49510400 0.66719850 0.16272350 1.0
Ge Ge41 1 0.50489600 0.66719850 0.83727650 1.0
Ge Ge42 1 0.25489600 0.91719850 0.91272350 1.0
Ge Ge43 1 0.74510400 0.91719850 0.08727650 1.0
Ge Ge44 1 0.75000000 0.55845900 0.25000000 1.0
Ge Ge45 1 0.50000000 0.80845900 0.50000000 1.0
Ge Ge46 1 0.93348600 0.85029300 0.68667000 1.0
Ge Ge47 1 0.06651400 0.85029300 0.31333000 1.0
Ge Ge48 1 0.31651400 0.60029300 0.43667000 1.0
Ge Ge49 1 0.68348600 0.60029300 0.56333000 1.0
Ge Ge50 1 0.99510400 0.66719850 0.66272350 1.0
Ge Ge51 1 0.00489600 0.66719850 0.33727650 1.0
Ge Ge52 1 0.75489600 0.91719850 0.41272350 1.0
Ge Ge53 1 0.24510400 0.91719850 0.58727650 1.0
Ge Ge54 1 0.75000000 0.05845900 0.75000000 1.0
Ge Ge55 1 0.50000000 0.30845900 0.00000000 1.0
Ge Ge56 1 0.93348600 0.35029300 0.18667000 1.0
Ge Ge57 1 0.06651400 0.35029300 0.81333000 1.0
Ge Ge58 1 0.31651400 0.10029300 0.93667000 1.0
Ge Ge59 1 0.68348600 0.10029300 0.06333000 1.0
Ge Ge60 1 0.99510400 0.16719850 0.16272350 1.0
Ge Ge61 1 0.00489600 0.16719850 0.83727650 1.0
Ge Ge62 1 0.75489600 0.41719850 0.91272350 1.0
Ge Ge63 1 0.24510400 0.41719850 0.08727650 1.0
|
[
[
5.483560384943226,
0.0518152531493894,
1.8207062497419462
],
[
5.48356038772873,
3.4942317525774715,
6.404697456801871
],
[
3.559776606713493,
3.3937889239571595,
2.6931293065339865
],
[
1.9237837836801157,
3.393788923957158,
8.2955593572381
],
[
6.503477946002867,
6.83620542338524,
8.254517504682395
],
[
4.463642834863048,
6.83620542338524,
4.554877412943715
],
[
2.7417801931020005,
0.8049609045602637,
0.9103531253398033
],
[
2.741780195887504,
4.247377403988346,
5.494344332399729
],
[
6.142443070412468,
4.823417611336643,
3.2006916848013534
],
[
4.824683190756453,
4.823417611336643,
9.608695883126023
],
[
1.3883470118281303,
1.3810079967415598,
6.20618980662307
],
[
4.0952078917477275,
1.3810079967415607,
4.782506202002613
],
[
6.349017013412237,
2.3022675003185036,
3.7083626003311267
],
[
4.618109243676602,
2.3022675003185036,
9.101024964561818
],
[
3.6609291052558577,
5.744690884579583,
7.399837295762127
],
[
7.3061861902832295,
5.744690884579583,
5.409564967826405
]
] |
[
[
5.483560384901298,
0,
1.820706249710763
],
[
2.7417801980216567,
6.884832998856162,
0.9103531289986407
],
[
0,
0,
9.167982409976592
]
] |
[
66,
66,
66,
66,
66,
66,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.709488
| 0
| 0.000696
| 43
| 43
|
[
"Dy",
"Ge"
] |
mp-1106302
|
mp-1106302
|
Th(BIr)4
|
# generated using pymatgen
data_Th(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96592900
_cell_length_b 7.76137600
_cell_length_c 7.76137600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(BIr)4
_chemical_formula_sum 'Th2 B8 Ir8'
_cell_volume 238.90342814
_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
Th Th0 1 0.25000000 0.25000000 0.25000000 1
Th Th1 1 0.75000000 0.75000000 0.75000000 1
B B2 1 0.35959300 0.90941200 0.03063300 1
B B3 1 0.35959300 0.59058800 0.46936700 1
B B4 1 0.85959300 0.53063300 0.09058800 1
B B5 1 0.85959300 0.96936700 0.40941200 1
B B6 1 0.64040700 0.09058800 0.96936700 1
B B7 1 0.64040700 0.40941200 0.53063300 1
B B8 1 0.14040700 0.46936700 0.90941200 1
B B9 1 0.14040700 0.03063300 0.59058800 1
Ir Ir10 1 0.13843300 0.41457900 0.64300000 1
Ir Ir11 1 0.13843300 0.08542100 0.85700000 1
Ir Ir12 1 0.63843300 0.14300000 0.58542100 1
Ir Ir13 1 0.63843300 0.35700000 0.91457900 1
Ir Ir14 1 0.86156700 0.58542100 0.35700000 1
Ir Ir15 1 0.86156700 0.91457900 0.14300000 1
Ir Ir16 1 0.36156700 0.85700000 0.41457900 1
Ir Ir17 1 0.36156700 0.64300000 0.08542100 1
|
# generated using pymatgen
data_Th(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76137600
_cell_length_b 7.76137600
_cell_length_c 3.96592900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(BIr)4
_chemical_formula_sum 'Th2 B8 Ir8'
_cell_volume 238.90342814
_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
Th Th0 1 0.00000000 0.00000000 0.00000000 1.0
Th Th1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.78063300 0.65941200 0.10959300 1.0
B B3 1 0.21936700 0.34058800 0.10959300 1.0
B B4 1 0.84058800 0.28063300 0.60959300 1.0
B B5 1 0.15941200 0.71936700 0.60959300 1.0
B B6 1 0.71936700 0.84058800 0.39040700 1.0
B B7 1 0.28063300 0.15941200 0.39040700 1.0
B B8 1 0.65941200 0.21936700 0.89040700 1.0
B B9 1 0.34058800 0.78063300 0.89040700 1.0
Ir Ir10 1 0.39300000 0.16457900 0.88843300 1.0
Ir Ir11 1 0.60700000 0.83542100 0.88843300 1.0
Ir Ir12 1 0.33542100 0.89300000 0.38843300 1.0
Ir Ir13 1 0.66457900 0.10700000 0.38843300 1.0
Ir Ir14 1 0.10700000 0.33542100 0.61156700 1.0
Ir Ir15 1 0.89300000 0.66457900 0.61156700 1.0
Ir Ir16 1 0.16457900 0.60700000 0.11156700 1.0
Ir Ir17 1 0.83542100 0.39300000 0.11156700 1.0
|
[
[
0.9914822499999999,
1.940344,
1.9403440000000003
],
[
2.97444675,
5.821032000000001,
5.821032000000001
],
[
1.4261203068969996,
7.058288470912,
0.23775423100800053
],
[
1.4261203068969999,
4.583775529088,
3.6429337689920005
],
[
3.409084806897,
4.118442231008,
0.7030875290880005
],
[
3.409084806897,
7.523621768992,
3.177600470912001
],
[
2.5398086931029997,
0.703087529088,
7.523621768992
],
[
2.5398086931029997,
3.177600470912,
4.118442231008
],
[
0.5568441931029998,
3.642933768992,
7.058288470912
],
[
0.556844193103,
0.237754231008,
4.583775529088
],
[
0.5490154492569997,
3.217703500704,
4.9905647680000005
],
[
0.549015449257,
0.662984499296,
6.651499232
],
[
2.5319799492570003,
1.109876768,
4.543672499296
],
[
2.5319799492570003,
2.770811232,
7.098391500704
],
[
3.4169135507429993,
4.543672499296,
2.7708112320000007
],
[
3.4169135507429993,
7.098391500704,
1.1098767680000006
],
[
1.4339490507429997,
6.651499232,
3.2177035007040002
],
[
1.433949050743,
4.9905647680000005,
0.6629844992960003
]
] |
[
[
3.965929,
0,
2.428431127747832e-16
],
[
-4.752472137689544e-16,
7.761376,
4.752472137689544e-16
],
[
0,
0,
7.761376
]
] |
[
90,
90,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.577102
| 0
| 0
| 86
| 86
|
[
"B",
"Ir",
"Th"
] |
mp-1187531
|
mp-1187531
|
TiZn3
|
# generated using pymatgen
data_TiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63775161
_cell_length_b 5.63775161
_cell_length_c 4.35086900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999540
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZn3
_chemical_formula_sum 'Ti2 Zn6'
_cell_volume 119.76186052
_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 0.33333300 0.66666700 0.75000000 1
Ti Ti1 1 0.66666700 0.33333300 0.25000000 1
Zn Zn2 1 0.16495900 0.32991800 0.25000000 1
Zn Zn3 1 0.67008200 0.83504100 0.25000000 1
Zn Zn4 1 0.16495900 0.83504100 0.25000000 1
Zn Zn5 1 0.83504100 0.67008200 0.75000000 1
Zn Zn6 1 0.32991800 0.16495900 0.75000000 1
Zn Zn7 1 0.83504100 0.16495900 0.75000000 1
|
# generated using pymatgen
data_TiZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63775161
_cell_length_b 5.63775161
_cell_length_c 4.35086900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZn3
_chemical_formula_sum 'Ti2 Zn6'
_cell_volume 119.76185504
_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 0.33333333 0.66666667 0.75000000 1.0
Ti Ti1 1 0.66666667 0.33333333 0.25000000 1.0
Zn Zn2 1 0.16495900 0.32991800 0.25000000 1.0
Zn Zn3 1 0.67008200 0.83504100 0.25000000 1.0
Zn Zn4 1 0.16495900 0.83504100 0.25000000 1.0
Zn Zn5 1 0.83504100 0.67008200 0.75000000 1.0
Zn Zn6 1 0.32991800 0.16495900 0.75000000 1.0
Zn Zn7 1 0.83504100 0.16495900 0.75000000 1.0
|
[
[
1.0877172500000014,
3.2549575605336374,
-2.6132473462277264e-7
],
[
3.263151750000001,
1.627478780266819,
2.8188756743376326
],
[
3.2631517500000022,
4.0770345244583535,
-1.423879330574316
],
[
3.263151750000001,
1.6108036326842048,
-1.2932359987000922e-7
],
[
3.2631517500000022,
4.0770345244583535,
1.4238786759237148
],
[
1.0877172499999999,
0.8054018163421024,
4.242754743587214
],
[
1.0877172500000014,
3.2716327081162517,
2.818875542336498
],
[
1.0877172500000003,
0.8054018163421024,
1.3949967370891838
]
] |
[
[
4.350869,
0,
2.664138897179723e-16
],
[
1.8692742948892058e-15,
4.8824363408004565,
-2.8188761969871017
],
[
0,
0,
5.63775161
]
] |
[
22,
22,
30,
30,
30,
30,
30,
30
] |
[
1,
1,
1
] | -0.194076
| 0
| 0.006071
| 194
| 194
|
[
"Ti",
"Zn"
] |
mp-1220972
|
mp-1220972
|
NaLiZnS2
|
# generated using pymatgen
data_NaLiZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98205630
_cell_length_b 3.98205630
_cell_length_c 6.82385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000496
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiZnS2
_chemical_formula_sum 'Na1 Li1 Zn1 S2'
_cell_volume 93.70761258
_cell_formula_units_Z 1
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
Na Na0 1 0.66666700 0.33333300 0.02616400 1
Li Li1 1 0.00000000 0.00000000 0.35664700 1
Zn Zn2 1 0.33333300 0.66666700 0.61163400 1
S S3 1 0.00000000 0.00000000 0.73381200 1
S S4 1 0.33333300 0.66666700 0.27174300 1
|
# generated using pymatgen
data_NaLiZnS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98205630
_cell_length_b 3.98205630
_cell_length_c 6.82385000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiZnS2
_chemical_formula_sum 'Na1 Li1 Zn1 S2'
_cell_volume 93.70761733
_cell_formula_units_Z 1
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
Na Na0 1 0.66666667 0.33333333 0.02616400 1.0
Li Li1 1 0.00000000 0.00000000 0.35664700 1.0
Zn Zn2 1 0.33333333 0.66666667 0.61163400 1.0
S S3 1 0.00000000 0.00000000 0.73381200 1.0
S S4 1 0.33333333 0.66666667 0.27174300 1.0
|
[
[
-1.0365401869889592e-15,
2.29904133418657,
6.645310788600001
],
[
0,
0,
4.390144369050001
],
[
1.9910280007318726,
1.149520667093285,
2.6501513291000007
],
[
0,
0,
1.8164269837999991
],
[
1.9910280007318726,
1.149520667093285,
4.969516529450001
]
] |
[
[
3.9820560014637465,
0,
1.1280246584452718e-15
],
[
-1.9910280007318757,
3.4485620012798552,
2.438306250909776e-16
],
[
0,
0,
6.82385
]
] |
[
11,
3,
30,
16,
16
] |
[
1,
1,
1
] | -1.271878
| 1.8298
| 0
| 156
| 156
|
[
"Li",
"Na",
"S",
"Zn"
] |
mp-4014
|
mp-4014
|
Pr(CuSi)2
|
# generated using pymatgen
data_Pr(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77102865
_cell_length_b 5.77102865
_cell_length_c 5.77102865
_cell_angle_alpha 138.47952432
_cell_angle_beta 138.47952432
_cell_angle_gamma 60.16937297
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CuSi)2
_chemical_formula_sum 'Pr1 Cu2 Si2'
_cell_volume 83.58126631
_cell_formula_units_Z 1
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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Si Si3 1 0.62130800 0.62130800 0.00000000 1
Si Si4 1 0.37869200 0.37869200 0.00000000 1
|
# generated using pymatgen
data_Pr(CuSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09117600
_cell_length_b 4.09117600
_cell_length_c 9.98717400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(CuSi)2
_chemical_formula_sum 'Pr2 Cu4 Si4'
_cell_volume 167.16253279
_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
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Si Si6 1 0.50000000 0.50000000 0.87869200 1.0
Si Si7 1 0.00000000 0.00000000 0.62130800 1.0
Si Si8 1 0.00000000 0.00000000 0.37869200 1.0
Si Si9 1 0.50000000 0.50000000 0.12130800 1.0
|
[
[
0,
0,
0
],
[
2.7317304428530202,
0.946460647787139,
1.4353637463513136
],
[
0.5441039878612995,
2.839381943361417,
1.4353637462388482
],
[
2.035302138478252,
2.3521742886213275,
-0.4018364245595921
],
[
1.2405322922360669,
1.433668302527229,
3.2725639171497534
]
] |
[
[
3.825543670348881,
0,
-1.450150578592454
],
[
-0.549709239634561,
3.785842591148556,
-1.4501505788173843
],
[
0,
0,
5.77102865
]
] |
[
59,
29,
29,
14,
14
] |
[
1,
1,
1
] | -0.556379
| 0
| 0
| 139
| 139
|
[
"Pr",
"Cu",
"Si"
] |
mp-1852
|
mp-1852
|
UF5
|
# generated using pymatgen
data_UF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36763907
_cell_length_b 5.36763907
_cell_length_c 5.36763907
_cell_angle_alpha 100.27984565
_cell_angle_beta 100.27984565
_cell_angle_gamma 130.02245431
_symmetry_Int_Tables_number 1
_chemical_formula_structural UF5
_chemical_formula_sum 'U1 F5'
_cell_volume 107.34365874
_cell_formula_units_Z 1
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
U U0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.27575300 0.10431400 0.38006700 1
F F2 1 0.50000000 0.50000000 0.00000000 1
F F3 1 0.72424700 0.89568600 0.61993300 1
F F4 1 0.10431400 0.72424700 0.82856100 1
F F5 1 0.89568600 0.27575300 0.17143900 1
|
# generated using pymatgen
data_UF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88040000
_cell_length_b 6.88040000
_cell_length_c 4.53501800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UF5
_chemical_formula_sum 'U2 F10'
_cell_volume 214.68731791
_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
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
F F2 1 0.60431400 0.77575300 0.50000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
F F4 1 0.39568600 0.22424700 0.50000000 1.0
F F5 1 0.72424700 0.10431400 0.00000000 1.0
F F6 1 0.27575300 0.89568600 0.00000000 1.0
F F7 1 0.10431400 0.27575300 0.00000000 1.0
F F8 1 0.50000000 0.50000000 0.00000000 1.0
F F9 1 0.89568600 0.72424700 0.00000000 1.0
F F10 1 0.22424700 0.60431400 0.50000000 1.0
F F11 1 0.77575300 0.39568600 0.50000000 1.0
|
[
[
0,
0,
0
],
[
3.7581478071251984,
1.8490934169998017,
2.6717793196750286
],
[
2.0552488035687726,
1.2404798746526723e-16,
0.957888003369401
],
[
2.407598602588346,
3.016084083282522,
5.569523759970474
],
[
5.384614162857771,
4.031096334811422,
4.5496648683659195
],
[
0.7811322468557726,
0.8340811654709015,
3.691638211279584
]
] |
[
[
4.110497607137545,
0,
1.915776006738802
],
[
2.0552488025759987,
4.865177500282323,
0.9578880029067002
],
[
0,
0,
5.36763907
]
] |
[
92,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.879672
| 0.747
| 0
| 87
| 87
|
[
"U",
"F"
] |
mp-1567925
|
mp-1567925
|
CaV(GeO3)2
|
# generated using pymatgen
data_CaV(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50017265
_cell_length_b 6.93790014
_cell_length_c 6.93793597
_cell_angle_alpha 83.01701991
_cell_angle_beta 79.24153149
_cell_angle_gamma 79.24201344
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV(GeO3)2
_chemical_formula_sum 'Ca2 V2 Ge4 O12'
_cell_volume 254.49052498
_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
Ca Ca0 1 0.74999700 0.30175800 0.69824000 1
Ca Ca1 1 0.25000300 0.69825400 0.30175700 1
V V2 1 0.24999900 0.08756400 0.91243400 1
V V3 1 0.74999500 0.91248000 0.08752000 1
Ge Ge4 1 0.77259300 0.38573600 0.18915700 1
Ge Ge5 1 0.72741000 0.81084400 0.61426500 1
Ge Ge6 1 0.22742900 0.61427300 0.81082400 1
Ge Ge7 1 0.27257300 0.18917600 0.38572300 1
O O8 1 0.52334100 0.32514700 0.39174200 1
O O9 1 0.97666000 0.60825900 0.67485600 1
O O10 1 0.47673600 0.67475800 0.60822200 1
O O11 1 0.02326500 0.39178100 0.32524300 1
O O12 1 0.15142700 0.10936400 0.62459500 1
O O13 1 0.34857000 0.37540000 0.89064000 1
O O14 1 0.84862700 0.89065500 0.37540600 1
O O15 1 0.65137900 0.62459200 0.10933800 1
O O16 1 0.85897400 0.20716000 0.01964600 1
O O17 1 0.64102100 0.98036000 0.79283700 1
O O18 1 0.14103600 0.79281400 0.98037100 1
O O19 1 0.35896600 0.01962600 0.20718300 1
|
# generated using pymatgen
data_CaV(GeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39102111
_cell_length_b 9.19595064
_cell_length_c 5.50017265
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.43411757
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaV(GeO3)2
_chemical_formula_sum 'Ca4 V4 Ge8 O24'
_cell_volume 508.98105087
_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
Ca Ca0 1 0.50000000 0.19824000 0.75000000 1.0
Ca Ca1 1 0.50000000 0.80176000 0.25000000 1.0
Ca Ca2 1 0.00000000 0.69824000 0.75000000 1.0
Ca Ca3 1 0.00000000 0.30176000 0.25000000 1.0
V V4 1 0.50000000 0.41243400 0.25000000 1.0
V V5 1 0.50000000 0.58756600 0.75000000 1.0
V V6 1 0.00000000 0.91243400 0.25000000 1.0
V V7 1 0.00000000 0.08756600 0.75000000 1.0
Ge Ge8 1 0.28744750 0.90170950 0.72740400 1.0
Ge Ge9 1 0.71255250 0.90170950 0.77259600 1.0
Ge Ge10 1 0.71255250 0.09829050 0.27259600 1.0
Ge Ge11 1 0.28744750 0.09829050 0.22740400 1.0
Ge Ge12 1 0.78744750 0.40170950 0.72740400 1.0
Ge Ge13 1 0.21255250 0.40170950 0.77259600 1.0
Ge Ge14 1 0.21255250 0.59829050 0.27259600 1.0
Ge Ge15 1 0.78744750 0.59829050 0.22740400 1.0
O O16 1 0.35844550 0.03329650 0.97665600 1.0
O O17 1 0.64155450 0.03329650 0.52334400 1.0
O O18 1 0.64155450 0.96670350 0.02334400 1.0
O O19 1 0.35844550 0.96670350 0.47665600 1.0
O O20 1 0.36698050 0.25761450 0.34857000 1.0
O O21 1 0.63301950 0.25761450 0.15143000 1.0
O O22 1 0.63301950 0.74238550 0.65143000 1.0
O O23 1 0.36698050 0.74238550 0.84857000 1.0
O O24 1 0.11340400 0.90624200 0.64102300 1.0
O O25 1 0.88659600 0.90624200 0.85897700 1.0
O O26 1 0.88659600 0.09375800 0.35897700 1.0
O O27 1 0.11340400 0.09375800 0.14102300 1.0
O O28 1 0.85844550 0.53329650 0.97665600 1.0
O O29 1 0.14155450 0.53329650 0.52334400 1.0
O O30 1 0.14155450 0.46670350 0.02334400 1.0
O O31 1 0.85844550 0.46670350 0.47665600 1.0
O O32 1 0.86698050 0.75761450 0.34857000 1.0
O O33 1 0.13301950 0.75761450 0.15143000 1.0
O O34 1 0.13301950 0.24238550 0.65143000 1.0
O O35 1 0.86698050 0.24238550 0.84857000 1.0
O O36 1 0.61340400 0.40624200 0.64102300 1.0
O O37 1 0.38659600 0.40624200 0.85897700 1.0
O O38 1 0.38659600 0.59375800 0.35897700 1.0
O O39 1 0.61340400 0.59375800 0.14102300 1.0
|
[
[
4.402022270977817,
2.048449964849376,
5.868900475057021
],
[
2.15942503836084,
4.740018099788361,
2.939209602225275
],
[
1.452262084460826,
0.5944182845925237,
6.66094366774572
],
[
5.109189857932714,
6.19426700841654,
2.1468889091068837
],
[
4.621360989081943,
2.6185250950799612,
2.430947895219414
],
[
4.869463703788125,
5.50432254753255,
5.6924965840477615
],
[
1.9402017233343447,
4.169922604397963,
6.3770712323596515
],
[
1.6919010096399711,
1.2841998241980181,
3.1155403454625126
],
[
3.2043707010920395,
2.207223539130297,
3.5294542594376432
],
[
5.981703930842279,
4.129097247361517,
6.197906573662309
],
[
3.357368777972454,
4.580518168140812,
5.278415671388522
],
[
0.5793705386351355,
2.659560892101132,
2.6108577868173604
],
[
0.9448718189158026,
0.7424051125596908,
4.58111763934472
],
[
2.3181863297122463,
2.5483603311410326,
6.853723954425887
],
[
5.6168753847271535,
6.046110470784273,
4.227081536489225
],
[
4.2429622426095674,
4.239971965764624,
1.9541850702718981
],
[
4.88134031089057,
1.406282168884327,
1.1929561244883977
],
[
4.598950233028107,
6.655062691095958,
6.985702925007024
],
[
1.6801170317438683,
5.381927937062458,
7.61527092671816
],
[
1.9623967244782767,
0.13322887549007434,
1.8225314472676748
]
] |
[
[
5.403495114910005,
0,
1.026713067488545
],
[
1.157938299169062,
6.788386603998489,
0.8434717319408784
],
[
0,
0,
6.93793597
]
] |
[
20,
20,
23,
23,
32,
32,
32,
32,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.46861
| 0
| 0.016679
| 15
| 15
|
[
"Ca",
"Ge",
"O",
"V"
] |
mp-997038
|
mp-997038
|
AgPdO2
|
# generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08007000
_cell_length_b 6.29627000
_cell_length_c 6.45184994
_cell_angle_alpha 62.31844493
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPdO2
_chemical_formula_sum 'Ag2 Pd2 O4'
_cell_volume 110.79953875
_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
Ag Ag0 1 0.00000000 0.50000000 0.00000000 1
Ag Ag1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.09465000 0.76594000 1
O O5 1 0.00000000 0.76009000 0.63943000 1
O O6 1 0.00000000 0.23991000 0.36057000 1
O O7 1 0.50000000 0.90535000 0.23406000 1
|
# generated using pymatgen
data_AgPdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29627000
_cell_length_b 3.08007000
_cell_length_c 6.45184994
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.68155507
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPdO2
_chemical_formula_sum 'Ag2 Pd2 O4'
_cell_volume 110.79953869
_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
Ag Ag0 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd2 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.90535000 0.50000000 0.76594000 1.0
O O5 1 0.23991000 0.00000000 0.63943000 1.0
O O6 1 0.76009000 0.00000000 0.36057000 1.0
O O7 1 0.09465000 0.50000000 0.23406000 1.0
|
[
[
3.08007,
2.7878096176010563,
-1.4624881244769308
],
[
3.08007,
2.7878096176010563,
1.763436845523069
],
[
1.540035,
0,
3.2259249699999994
],
[
0,
0,
0
],
[
1.5400349999999998,
5.047886874590232,
2.2936026960532194
],
[
3.08007,
1.3376468107173392,
3.423775355247679
],
[
3.0800699999999996,
4.237972424484774,
0.10309833579845891
],
[
1.540035,
0.52773236061188,
1.2332709949929168
]
] |
[
[
3.08007,
0,
1.8859989333248942e-16
],
[
-3.4140821248273404e-16,
5.5756192352021126,
-2.9249762489538624
],
[
0,
0,
6.45184994
]
] |
[
47,
47,
46,
46,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.661332
| 0
| 0
| 10
| 10
|
[
"Ag",
"O",
"Pd"
] |
mp-1228025
|
mp-1228025
|
Ba3Sr(ClF)4
|
# generated using pymatgen
data_Ba3Sr(ClF)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38844600
_cell_length_b 4.38844600
_cell_length_c 14.57332800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(ClF)4
_chemical_formula_sum 'Ba3 Sr1 Cl4 F4'
_cell_volume 280.65982951
_cell_formula_units_Z 1
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
Ba Ba0 1 0.50000000 0.50000000 0.89644700 1
Ba Ba1 1 0.00000000 0.00000000 0.10792100 1
Ba Ba2 1 0.00000000 0.00000000 0.59804400 1
Sr Sr3 1 0.50000000 0.50000000 0.40077600 1
Cl Cl4 1 0.50000000 0.50000000 0.18618800 1
Cl Cl5 1 0.50000000 0.50000000 0.67235800 1
Cl Cl6 1 0.00000000 0.00000000 0.32864000 1
Cl Cl7 1 0.00000000 0.00000000 0.82023700 1
F F8 1 0.50000000 0.00000000 0.00177400 1
F F9 1 0.50000000 0.00000000 0.49292000 1
F F10 1 0.00000000 0.50000000 0.00177400 1
F F11 1 0.00000000 0.50000000 0.49292000 1
|
# generated using pymatgen
data_Ba3Sr(ClF)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.38844600
_cell_length_b 4.38844600
_cell_length_c 14.57332800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(ClF)4
_chemical_formula_sum 'Ba3 Sr1 Cl4 F4'
_cell_volume 280.65982951
_cell_formula_units_Z 1
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
Ba Ba0 1 0.50000000 0.50000000 0.89644700 1.0
Ba Ba1 1 0.00000000 0.00000000 0.10792100 1.0
Ba Ba2 1 0.00000000 0.00000000 0.59804400 1.0
Sr Sr3 1 0.50000000 0.50000000 0.40077600 1.0
Cl Cl4 1 0.50000000 0.50000000 0.18618800 1.0
Cl Cl5 1 0.50000000 0.50000000 0.67235800 1.0
Cl Cl6 1 0.00000000 0.00000000 0.32864000 1.0
Cl Cl7 1 0.00000000 0.00000000 0.82023700 1.0
F F8 1 0.50000000 0.00000000 0.00177400 1.0
F F9 1 0.50000000 0.00000000 0.49292000 1.0
F F10 1 0.00000000 0.50000000 0.00177400 1.0
F F11 1 0.00000000 0.50000000 0.49292000 1.0
|
[
[
2.194223,
2.194223,
13.064216165616001
],
[
0,
0,
1.572768131088
],
[
0,
0,
8.715491370432
],
[
2.194223,
2.194223,
5.840640102528001
],
[
2.194223,
2.194223,
2.7133787936640004
],
[
2.194223,
2.194223,
9.798493667424001
],
[
0,
0,
4.78937851392
],
[
0,
0,
11.953582838736
],
[
2.194223,
0,
0.025853083872000134
],
[
2.194223,
0,
7.183484837760001
],
[
-1.3435740867827514e-16,
2.194223,
0.025853083872000134
],
[
-1.3435740867827514e-16,
2.194223,
7.183484837760001
]
] |
[
[
4.388446,
0,
2.687148173565503e-16
],
[
-2.687148173565503e-16,
4.388446,
2.687148173565503e-16
],
[
0,
0,
14.573328
]
] |
[
56,
56,
56,
38,
17,
17,
17,
17,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.591286
| 5.6197
| 0.01029
| 99
| 99
|
[
"Ba",
"Cl",
"F",
"Sr"
] |
mp-1206116
|
mp-1206116
|
YFe2SiC
|
# generated using pymatgen
data_YFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53863903
_cell_length_b 5.53863903
_cell_length_c 6.74288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.39426214
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe2SiC
_chemical_formula_sum 'Y2 Fe4 Si2 C2'
_cell_volume 131.86602435
_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
Y Y0 1 0.54934400 0.45065600 0.25000000 1
Y Y1 1 0.45065600 0.54934400 0.75000000 1
Fe Fe2 1 0.83445300 0.16554700 0.06272500 1
Fe Fe3 1 0.16554700 0.83445300 0.93727500 1
Fe Fe4 1 0.16554700 0.83445300 0.56272500 1
Fe Fe5 1 0.83445300 0.16554700 0.43727500 1
Si Si6 1 0.26903600 0.73096400 0.25000000 1
Si Si7 1 0.73096400 0.26903600 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YFe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75281600
_cell_length_b 10.42221000
_cell_length_c 6.74288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFe2SiC
_chemical_formula_sum 'Y4 Fe8 Si4 C4'
_cell_volume 263.73204873
_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
Y Y0 1 0.00000000 0.45065600 0.75000000 1.0
Y Y1 1 0.50000000 0.04934400 0.25000000 1.0
Y Y2 1 0.50000000 0.95065600 0.75000000 1.0
Y Y3 1 0.00000000 0.54934400 0.25000000 1.0
Fe Fe4 1 0.00000000 0.16554700 0.56272500 1.0
Fe Fe5 1 0.50000000 0.33445300 0.43727500 1.0
Fe Fe6 1 0.50000000 0.33445300 0.06272500 1.0
Fe Fe7 1 0.00000000 0.16554700 0.93727500 1.0
Fe Fe8 1 0.50000000 0.66554700 0.56272500 1.0
Fe Fe9 1 0.00000000 0.83445300 0.43727500 1.0
Fe Fe10 1 0.00000000 0.83445300 0.06272500 1.0
Fe Fe11 1 0.50000000 0.66554700 0.93727500 1.0
Si Si12 1 0.50000000 0.23096400 0.75000000 1.0
Si Si13 1 0.00000000 0.26903600 0.25000000 1.0
Si Si14 1 0.00000000 0.73096400 0.75000000 1.0
Si Si15 1 0.50000000 0.76903600 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-4.3058468370034883e-16,
4.696831469780343,
5.057164500000001
],
[
1.876408000243842,
0.5142735302422278,
1.6857215000000008
],
[
4.924158180573815e-16,
1.7253655988774725,
6.319938475650001
],
[
1.8764080002438415,
3.485739401145098,
0.4229475243500013
],
[
1.8764080002438415,
3.485739401145098,
2.948495475650001
],
[
4.924158180573815e-16,
1.7253655988774725,
3.79439052435
],
[
1.8764080002438417,
2.4071553104504257,
5.057164500000002
],
[
-1.93423635690446e-16,
2.8039496895721454,
1.6857215000000005
],
[
0,
0,
0
],
[
0,
0,
3.371443
]
] |
[
[
3.752816000487684,
0,
1.0630862513239346e-15
],
[
-1.8764080002438424,
5.211105000022571,
3.3914382798610504e-16
],
[
0,
0,
6.742886
]
] |
[
39,
39,
26,
26,
26,
26,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.505441
| 0
| 0
| 63
| 63
|
[
"C",
"Fe",
"Si",
"Y"
] |
mp-1105765
|
mp-1105765
|
NaNbO3
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56281900
_cell_length_b 5.61153900
_cell_length_c 7.90948000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na4 Nb4 O12'
_cell_volume 246.90213602
_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
Na Na0 1 0.49918400 0.98442900 0.25000000 1
Na Na1 1 0.00081600 0.48442900 0.25000000 1
Na Na2 1 0.50081600 0.01557100 0.75000000 1
Na Na3 1 0.99918400 0.51557100 0.75000000 1
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1
Nb Nb6 1 0.50000000 0.50000000 0.50000000 1
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.93633800 0.01136800 0.25000000 1
O O9 1 0.56366200 0.51136800 0.25000000 1
O O10 1 0.06366200 0.98863200 0.75000000 1
O O11 1 0.43633800 0.48863200 0.75000000 1
O O12 1 0.21358900 0.71478500 0.03257400 1
O O13 1 0.28641100 0.21478500 0.46742600 1
O O14 1 0.78641100 0.28521500 0.53257400 1
O O15 1 0.71358900 0.78521500 0.96742600 1
O O16 1 0.78641100 0.28521500 0.96742600 1
O O17 1 0.71358900 0.78521500 0.53257400 1
O O18 1 0.21358900 0.71478500 0.46742600 1
O O19 1 0.28641100 0.21478500 0.03257400 1
|
# generated using pymatgen
data_NaNbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56281900
_cell_length_b 5.61153900
_cell_length_c 7.90948000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaNbO3
_chemical_formula_sum 'Na4 Nb4 O12'
_cell_volume 246.90213602
_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
Na Na0 1 0.49918400 0.98442900 0.25000000 1.0
Na Na1 1 0.00081600 0.48442900 0.25000000 1.0
Na Na2 1 0.50081600 0.01557100 0.75000000 1.0
Na Na3 1 0.99918400 0.51557100 0.75000000 1.0
Nb Nb4 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb5 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb6 1 0.50000000 0.50000000 0.50000000 1.0
Nb Nb7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.93633800 0.01136800 0.25000000 1.0
O O9 1 0.56366200 0.51136800 0.25000000 1.0
O O10 1 0.06366200 0.98863200 0.75000000 1.0
O O11 1 0.43633800 0.48863200 0.75000000 1.0
O O12 1 0.21358900 0.71478500 0.03257400 1.0
O O13 1 0.28641100 0.21478500 0.46742600 1.0
O O14 1 0.78641100 0.28521500 0.53257400 1.0
O O15 1 0.71358900 0.78521500 0.96742600 1.0
O O16 1 0.78641100 0.28521500 0.96742600 1.0
O O17 1 0.71358900 0.78521500 0.53257400 1.0
O O18 1 0.21358900 0.71478500 0.46742600 1.0
O O19 1 0.28641100 0.21478500 0.03257400 1.0
|
[
[
2.7768702396959997,
5.524161726230999,
1.9773700000000005
],
[
0.004539260303999834,
2.718392226231,
1.9773700000000003
],
[
2.7859487603040005,
0.087377273769,
5.932110000000001
],
[
5.558279739696,
2.8931467737689998,
5.932110000000001
],
[
2.7814095,
2.8057695,
3.4211604393066546e-16
],
[
0,
0,
3.95474
],
[
2.7814095,
2.8057695,
3.9547400000000006
],
[
0,
0,
0
],
[
5.208678816822,
0.063791975352,
1.9773700000000003
],
[
3.135549683178,
2.869561475352,
1.9773700000000005
],
[
0.35414018317799967,
5.547747024647999,
5.932110000000001
],
[
2.427269316822,
2.741977524648,
5.932110000000001
],
[
1.1881569473909999,
4.011043904115,
0.2576434015200003
],
[
1.5932525526090002,
1.2052744041149999,
3.6970965984800004
],
[
4.374662052609,
1.600495095885,
4.21238340152
],
[
3.9695664473909997,
4.406264595884999,
7.651836598480001
],
[
4.374662052609,
1.600495095885,
7.651836598480001
],
[
3.9695664473909997,
4.406264595884999,
4.21238340152
],
[
1.1881569473909999,
4.011043904115,
3.6970965984800004
],
[
1.5932525526090002,
1.2052744041149999,
0.25764340152000015
]
] |
[
[
5.562819,
0,
3.4062442412930404e-16
],
[
-3.4360766373202694e-16,
5.611539,
3.4360766373202694e-16
],
[
0,
0,
7.90948
]
] |
[
11,
11,
11,
11,
41,
41,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.823444
| 1.8693
| 0.022074
| 62
| 62
|
[
"Na",
"Nb",
"O"
] |
mp-20555
|
mp-20555
|
NaPb3
|
# generated using pymatgen
data_NaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94658500
_cell_length_b 4.94658500
_cell_length_c 4.94658500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPb3
_chemical_formula_sum 'Na1 Pb3'
_cell_volume 121.03652003
_cell_formula_units_Z 1
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
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_NaPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94658500
_cell_length_b 4.94658500
_cell_length_c 4.94658500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPb3
_chemical_formula_sum 'Na1 Pb3'
_cell_volume 121.03652003
_cell_formula_units_Z 1
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
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb2 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.5144548717400774e-16,
2.4732925,
2.4732925
],
[
2.4732925,
2.4732925,
3.028909743480155e-16
],
[
2.4732925,
0,
2.4732925
]
] |
[
[
4.946585,
0,
3.028909743480155e-16
],
[
-3.028909743480155e-16,
4.946585,
3.028909743480155e-16
],
[
0,
0,
4.946585
]
] |
[
11,
82,
82,
82
] |
[
1,
1,
1
] | -0.128893
| 0
| 0
| 221
| 221
|
[
"Na",
"Pb"
] |
mp-865813
|
mp-865813
|
YbMgTl2
|
# generated using pymatgen
data_YbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28836394
_cell_length_b 5.28836394
_cell_length_c 5.28836394
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgTl2
_chemical_formula_sum 'Yb1 Mg1 Tl2'
_cell_volume 104.58008890
_cell_formula_units_Z 1
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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Tl Tl2 1 0.25000000 0.25000000 0.25000000 1
Tl Tl3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbMgTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47887601
_cell_length_b 7.47887601
_cell_length_c 7.47887601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMgTl2
_chemical_formula_sum 'Yb4 Mg4 Tl8'
_cell_volume 418.32035673
_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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.0532383443317093,
2.1589655378557384,
5.288363939999999
],
[
4.5798575164975635,
3.2384483067836074,
7.93254591
],
[
1.5266191721658542,
1.0794827689278683,
2.644181969999999
]
] |
[
[
4.579857516497564,
0,
2.6441819700000004
],
[
1.5266191721658537,
4.317931075711477,
2.64418197
],
[
0,
0,
5.288363939999999
]
] |
[
70,
12,
81,
81
] |
[
1,
1,
1
] | -0.325586
| 0
| 0
| 225
| 225
|
[
"Yb",
"Mg",
"Tl"
] |
mp-761873
|
mp-761873
|
KTiF4
|
# generated using pymatgen
data_KTiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01223524
_cell_length_b 7.83330132
_cell_length_c 12.43782241
_cell_angle_alpha 142.30299020
_cell_angle_beta 89.29286460
_cell_angle_gamma 75.76169737
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTiF4
_chemical_formula_sum 'K2 Ti2 F8'
_cell_volume 217.10926991
_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
K K0 1 0.98680700 0.50069300 0.19172700 1
K K1 1 0.99857400 0.49926600 0.80730300 1
Ti Ti2 1 0.18496500 0.11977000 0.31077000 1
Ti Ti3 1 0.80502700 0.88025900 0.69097300 1
F F4 1 0.99026600 0.50045200 0.60027400 1
F F5 1 0.31998700 0.85422100 0.05446200 1
F F6 1 0.67566500 0.14344000 0.69875000 1
F F7 1 0.69093900 0.10764800 0.30516600 1
F F8 1 0.29891800 0.89233800 0.69774900 1
F F9 1 0.31096200 0.85774700 0.30385800 1
F F10 1 0.66729700 0.14464100 0.94695600 1
F F11 1 0.00413100 0.49952700 0.40096900 1
|
# generated using pymatgen
data_KTiF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.02173905
_cell_length_b 8.70183740
_cell_length_c 4.01223524
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.23731441
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTiF4
_chemical_formula_sum 'K4 Ti4 F16'
_cell_volume 434.21880380
_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
K K0 1 0.80778800 0.50000000 0.31367150 1.0
K K1 1 0.69221200 0.00000000 0.68632850 1.0
K K2 1 0.30778800 0.00000000 0.31367150 1.0
K K3 1 0.19221200 0.50000000 0.68632850 1.0
Ti Ti4 1 0.00000000 0.81071650 0.00000000 1.0
Ti Ti5 1 0.50000000 0.68928350 0.00000000 1.0
Ti Ti6 1 0.50000000 0.31071650 0.00000000 1.0
Ti Ti7 1 0.00000000 0.18928350 0.00000000 1.0
F F8 1 0.89912050 0.00000000 0.90166550 1.0
F F9 1 0.12181700 0.67794200 0.11775650 1.0
F F10 1 0.62181700 0.82205800 0.11775650 1.0
F F11 1 0.00000000 0.80465550 0.50000000 1.0
F F12 1 0.50000000 0.69534450 0.50000000 1.0
F F13 1 0.87818300 0.67794200 0.88224350 1.0
F F14 1 0.37818300 0.82205800 0.88224350 1.0
F F15 1 0.60087950 0.50000000 0.09833450 1.0
F F16 1 0.39912050 0.50000000 0.90166550 1.0
F F17 1 0.62181700 0.17794200 0.11775650 1.0
F F18 1 0.12181700 0.32205800 0.11775650 1.0
F F19 1 0.50000000 0.30465550 0.50000000 1.0
F F20 1 0.00000000 0.19534450 0.50000000 1.0
F F21 1 0.37818300 0.17794200 0.88224350 1.0
F F22 1 0.87818300 0.32205800 0.88224350 1.0
F F23 1 0.10087950 0.00000000 0.09833450 1.0
|
[
[
1.6911871116629758,
5.760437290172681,
5.01720399661925
],
[
3.3717026512927717,
1.373321865884923,
6.79275127704462
],
[
2.7779568342580734,
4.912036148065959,
8.890608072674125
],
[
2.3100698098194954,
2.2023878744807672,
2.8977458344953173
],
[
2.7895965899799653,
2.8487856902946964,
8.831317792724576
],
[
2.6223911109828584,
6.7387038221928695,
9.46618046261946
],
[
1.8276360498018576,
2.1469623922418783,
4.7551261765479795
],
[
4.730799347618367,
4.951974993696244,
9.350115344549193
],
[
4.248798666129266,
2.15409636520332,
3.4130652482543047
],
[
3.249601299737022,
4.9612969084150915,
7.030465114390961
],
[
2.454241078560939,
0.3780364253413376,
2.313558129425041
],
[
2.3142332038868694,
4.269201755309693,
2.965912187172693
]
] |
[
[
3.8889839617311956,
0,
0.986830971593105
],
[
1.2333348374116895,
7.126846115325739,
2.995024379512523
],
[
0,
0,
7.83330132
]
] |
[
19,
19,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.481409
| 0
| 0.01929
| 12
| 12
|
[
"K",
"Ti",
"F"
] |
mp-3173
|
mp-3173
|
CaAlSi
|
# generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20410189
_cell_length_b 4.20410189
_cell_length_c 4.38111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999820
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlSi
_chemical_formula_sum 'Ca1 Al1 Si1'
_cell_volume 67.05970809
_cell_formula_units_Z 1
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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_CaAlSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20410189
_cell_length_b 4.20410189
_cell_length_c 4.38111400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAlSi
_chemical_formula_sum 'Ca1 Al1 Si1'
_cell_volume 67.05970702
_cell_formula_units_Z 1
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
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
0,
0,
0
],
[
9.546399965206062e-16,
2.4272393358794875,
2.190557
],
[
2.1020510021904797,
1.2136196679397435,
2.1905570000000005
]
] |
[
[
4.2041020043809585,
0,
1.190925171775008e-15
],
[
-2.1020510021904792,
3.640859003819231,
2.574269961438918e-16
],
[
0,
0,
4.381114
]
] |
[
20,
13,
14
] |
[
1,
1,
1
] | -0.361188
| 0
| 0.004201
| 187
| 187
|
[
"Ca",
"Al",
"Si"
] |
mp-978991
|
mp-978991
|
TmMg5
|
# generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33126287
_cell_length_b 6.33126287
_cell_length_c 7.39528864
_cell_angle_alpha 74.30346218
_cell_angle_beta 74.30346218
_cell_angle_gamma 31.08574301
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg5
_chemical_formula_sum 'Tm1 Mg5'
_cell_volume 146.89903901
_cell_formula_units_Z 1
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
Tm Tm0 1 0.62102200 0.62102200 0.25766600 1
Mg Mg1 1 0.98609700 0.98609700 0.00972700 1
Mg Mg2 1 0.28865600 0.28865600 0.92444300 1
Mg Mg3 1 0.65805600 0.65805600 0.68577000 1
Mg Mg4 1 0.94727800 0.94727800 0.60456600 1
Mg Mg5 1 0.33222500 0.33222500 0.35116100 1
|
# generated using pymatgen
data_TmMg5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19945999
_cell_length_b 3.39304200
_cell_length_c 7.39528864
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.30864275
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMg5
_chemical_formula_sum 'Tm2 Mg10'
_cell_volume 293.79807751
_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
Tm Tm0 1 0.62102200 0.00000000 0.74233400 1.0
Tm Tm1 1 0.12102200 0.50000000 0.74233400 1.0
Mg Mg2 1 0.98609700 0.00000000 0.99027300 1.0
Mg Mg3 1 0.78865600 0.50000000 0.07555700 1.0
Mg Mg4 1 0.65805600 0.00000000 0.31423000 1.0
Mg Mg5 1 0.94727800 0.00000000 0.39543400 1.0
Mg Mg6 1 0.83222500 0.50000000 0.64883900 1.0
Mg Mg7 1 0.48609700 0.50000000 0.99027300 1.0
Mg Mg8 1 0.28865600 0.00000000 0.07555700 1.0
Mg Mg9 1 0.15805600 0.50000000 0.31423000 1.0
Mg Mg10 1 0.44727800 0.50000000 0.39543400 1.0
Mg Mg11 1 0.33222500 0.00000000 0.64883900 1.0
|
[
[
-2.776619250837879e-15,
4.437297884057898,
0.6072311271981142
],
[
-1.582559364943184e-15,
0.16278452174547836,
0.024305791188055773
],
[
1.6965209987656342,
2.4745401685805817,
6.112511424974097
],
[
-2.6361208394623374e-15,
4.00368197538193,
3.9000529451328863
],
[
-1.3984990493528488e-15,
0.6173002629263468,
4.29032775944603
],
[
1.6965209987656344,
1.9644086266163567,
2.0221819993096593
]
] |
[
[
3.393041997531271,
0,
2.0776390108246065e-16
],
[
-1.6965209987656382,
5.854294819300718,
-1.7128742506374053
],
[
0,
0,
7.39528864
]
] |
[
69,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.002405
| 0
| 0.032263
| 8
| 8
|
[
"Mg",
"Tm"
] |
mp-10994
|
mp-10994
|
TmCuAs2
|
# generated using pymatgen
data_TmCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87619600
_cell_length_b 3.87619600
_cell_length_c 9.79354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuAs2
_chemical_formula_sum 'Tm2 Cu2 As4'
_cell_volume 147.14692942
_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
Tm Tm0 1 0.00000000 0.50000000 0.76289000 1
Tm Tm1 1 0.50000000 0.00000000 0.23711000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.00000000 0.00000000 0.00000000 1
As As5 1 0.50000000 0.50000000 0.00000000 1
As As6 1 0.00000000 0.50000000 0.33534600 1
As As7 1 0.50000000 0.00000000 0.66465400 1
|
# generated using pymatgen
data_TmCuAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87619600
_cell_length_b 3.87619600
_cell_length_c 9.79354100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCuAs2
_chemical_formula_sum 'Tm2 Cu2 As4'
_cell_volume 147.14692942
_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
Tm Tm0 1 0.00000000 0.50000000 0.76289000 1.0
Tm Tm1 1 0.50000000 0.00000000 0.23711000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.50000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.50000000 0.00000000 1.0
As As6 1 0.00000000 0.50000000 0.33534600 1.0
As As7 1 0.50000000 0.00000000 0.66465400 1.0
|
[
[
-1.1867427560669434e-16,
1.938098,
7.471394493489999
],
[
1.938098,
0,
2.3221465065099998
],
[
1.9380979999999999,
1.938098,
4.8967705
],
[
0,
0,
4.8967705
],
[
0,
0,
0
],
[
1.9380979999999999,
1.938098,
2.373485512133887e-16
],
[
-1.1867427560669434e-16,
1.938098,
3.2842248001859997
],
[
1.938098,
0,
6.509316199813999
]
] |
[
[
3.876196,
0,
2.373485512133887e-16
],
[
-2.373485512133887e-16,
3.876196,
2.373485512133887e-16
],
[
0,
0,
9.793541
]
] |
[
69,
69,
29,
29,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.788862
| 0
| 0
| 129
| 129
|
[
"As",
"Cu",
"Tm"
] |
mp-1113585
|
mp-1113585
|
Cs2LaAgCl6
|
# generated using pymatgen
data_Cs2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85208422
_cell_length_b 7.85208422
_cell_length_c 7.85208422
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LaAgCl6
_chemical_formula_sum 'Cs2 La1 Ag1 Cl6'
_cell_volume 342.32597194
_cell_formula_units_Z 1
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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
La La2 1 0.00000000 0.00000000 0.00000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.74999100 0.25000900 0.25000900 1
Cl Cl5 1 0.25000900 0.25000900 0.74999100 1
Cl Cl6 1 0.25000900 0.74999100 0.74999100 1
Cl Cl7 1 0.25000900 0.74999100 0.25000900 1
Cl Cl8 1 0.74999100 0.25000900 0.74999100 1
Cl Cl9 1 0.74999100 0.74999100 0.25000900 1
|
# generated using pymatgen
data_Cs2LaAgCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.10452400
_cell_length_b 11.10452400
_cell_length_c 11.10452400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LaAgCl6
_chemical_formula_sum 'Cs8 La4 Ag4 Cl24'
_cell_volume 1369.30388657
_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
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
La La8 1 0.00000000 0.00000000 0.00000000 1.0
La La9 1 0.00000000 0.50000000 0.50000000 1.0
La La10 1 0.50000000 0.00000000 0.50000000 1.0
La La11 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25000900 0.00000000 1.0
Cl Cl17 1 0.75000900 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74999100 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75000900 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24999100 1.0
Cl Cl21 1 0.74999100 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75000900 0.50000000 1.0
Cl Cl23 1 0.75000900 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24999100 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25000900 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74999100 1.0
Cl Cl27 1 0.74999100 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25000900 0.50000000 1.0
Cl Cl29 1 0.25000900 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74999100 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25000900 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74999100 1.0
Cl Cl33 1 0.24999100 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75000900 0.00000000 1.0
Cl Cl35 1 0.25000900 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24999100 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75000900 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24999100 1.0
Cl Cl39 1 0.24999100 0.50000000 0.00000000 1.0
|
[
[
2.266701469058304,
1.60279997969664,
3.926042110000003
],
[
6.80010440717492,
4.808399939089914,
11.778126330000001
],
[
0,
0,
0
],
[
4.533402938116613,
3.2055999593932767,
7.852084220000003
],
[
3.4000930042139004,
4.8083422382906456,
5.889133833757984
],
[
2.2667830703111926,
1.6028576804959085,
7.852084220000002
],
[
5.666712872019323,
1.6028576804959085,
9.815034606242023
],
[
3.4000930042139017,
4.8083422382906456,
9.815034606242023
],
[
5.666712872019323,
1.6028576804959085,
5.889133833757984
],
[
6.8000228059220325,
4.8083422382906456,
7.852084220000004
]
] |
[
[
6.800104407174921,
0,
3.9260421099999996
],
[
2.266701469058305,
6.411199918786551,
3.926042110000001
],
[
0,
0,
7.85208422
]
] |
[
55,
55,
57,
47,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.233391
| 3.6177
| 0.009555
| 225
| 225
|
[
"Ag",
"Cl",
"Cs",
"La"
] |
mp-862293
|
mp-862293
|
La2AgIr
|
# generated using pymatgen
data_La2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22497747
_cell_length_b 5.22497747
_cell_length_c 5.22497747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AgIr
_chemical_formula_sum 'La2 Ag1 Ir1'
_cell_volume 100.86448335
_cell_formula_units_Z 1
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
La La0 1 0.75000000 0.75000000 0.75000000 1
La La1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_La2AgIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38923400
_cell_length_b 7.38923400
_cell_length_c 7.38923400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2AgIr
_chemical_formula_sum 'La8 Ag4 Ir4'
_cell_volume 403.45793359
_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
La La0 1 0.75000000 0.25000000 0.25000000 1.0
La La1 1 0.75000000 0.25000000 0.75000000 1.0
La La2 1 0.75000000 0.75000000 0.75000000 1.0
La La3 1 0.75000000 0.75000000 0.25000000 1.0
La La4 1 0.25000000 0.25000000 0.75000000 1.0
La La5 1 0.25000000 0.25000000 0.25000000 1.0
La La6 1 0.25000000 0.75000000 0.25000000 1.0
La La7 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir12 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir13 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir14 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5083210744071147,
1.0665440599198504,
2.6124887350000003
],
[
4.524963223221344,
3.199632179759551,
7.837466204999999
],
[
0,
0,
0
],
[
3.0166421488142294,
2.1330881198397007,
5.224977469999999
]
] |
[
[
4.524963223221345,
0,
2.6124887349999995
],
[
1.5083210744071143,
4.266176239679401,
2.6124887349999995
],
[
0,
0,
5.22497747
]
] |
[
57,
57,
47,
77
] |
[
1,
1,
1
] | -0.466716
| 0
| 0.07526
| 225
| 225
|
[
"Ag",
"Ir",
"La"
] |
mp-1184195
|
mp-1184195
|
ErGa3
|
# generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21224836
_cell_length_b 6.21224836
_cell_length_c 4.60261700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000385
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3
_chemical_formula_sum 'Er2 Ga6'
_cell_volume 153.82717786
_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
Er Er0 1 0.33333300 0.66666700 0.75000000 1
Er Er1 1 0.66666700 0.33333300 0.25000000 1
Ga Ga2 1 0.15069500 0.30138900 0.25000000 1
Ga Ga3 1 0.69861100 0.84930500 0.25000000 1
Ga Ga4 1 0.15069500 0.84930500 0.25000000 1
Ga Ga5 1 0.84930500 0.69861100 0.75000000 1
Ga Ga6 1 0.30138900 0.15069500 0.75000000 1
Ga Ga7 1 0.84930500 0.15069500 0.75000000 1
|
# generated using pymatgen
data_ErGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21224836
_cell_length_b 6.21224836
_cell_length_c 4.60261700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErGa3
_chemical_formula_sum 'Er2 Ga6'
_cell_volume 153.82718375
_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
Er Er0 1 0.33333333 0.66666667 0.75000000 1.0
Er Er1 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga2 1 0.15069450 0.30138900 0.25000000 1.0
Ga Ga3 1 0.69861100 0.84930550 0.25000000 1.0
Ga Ga4 1 0.15069450 0.84930550 0.25000000 1.0
Ga Ga5 1 0.84930550 0.69861100 0.75000000 1.0
Ga Ga6 1 0.30138900 0.15069450 0.75000000 1.0
Ga Ga7 1 0.84930550 0.15069450 0.75000000 1.0
|
[
[
1.1506542500000014,
3.5866431237744285,
2.4100512088141395e-7
],
[
3.451962750000001,
1.793321561887215,
3.1061243005025605
],
[
3.451962750000002,
4.569230907355861,
-1.7018979353027779
],
[
3.4519627500000007,
1.6214621766468773,
-0.0000029971697416403646
],
[
3.451962750000002,
4.569230907355861,
1.7018923371149821
],
[
1.1506542500000008,
0.8107337783057819,
4.808022476810459
],
[
1.1506542500000019,
3.758502509014766,
3.1061275386774225
],
[
1.1506542500000003,
0.8107337783057819,
1.4042322043926987
]
] |
[
[
4.602617,
0,
2.818290088375597e-16
],
[
2.0597564396856528e-15,
5.379964685661642,
-3.106123818492318
],
[
0,
0,
6.21224836
]
] |
[
68,
68,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.506593
| 0
| 0.020062
| 194
| 194
|
[
"Er",
"Ga"
] |
mp-5394
|
mp-5394
|
LaSF
|
# generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05265000
_cell_length_b 4.05265000
_cell_length_c 7.02270100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSF
_chemical_formula_sum 'La2 S2 F2'
_cell_volume 115.34064475
_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
La La0 1 0.00000000 0.50000000 0.76824100 1
La La1 1 0.50000000 0.00000000 0.23175900 1
S S2 1 0.50000000 0.00000000 0.64911800 1
S S3 1 0.00000000 0.50000000 0.35088200 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LaSF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05265000
_cell_length_b 4.05265000
_cell_length_c 7.02270100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSF
_chemical_formula_sum 'La2 S2 F2'
_cell_volume 115.34064475
_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
La La0 1 0.00000000 0.50000000 0.76824100 1.0
La La1 1 0.50000000 0.00000000 0.23175900 1.0
S S2 1 0.50000000 0.00000000 0.64911800 1.0
S S3 1 0.00000000 0.50000000 0.35088200 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.2407662126411302e-16,
2.026325,
5.395126838941
],
[
2.026325,
0,
1.627574161059
],
[
2.026325,
0,
4.558561627717999
],
[
-1.2407662126411302e-16,
2.026325,
2.464139372282
],
[
2.026325,
2.026325,
2.4815324252822604e-16
],
[
0,
0,
0
]
] |
[
[
4.05265,
0,
2.4815324252822604e-16
],
[
-2.4815324252822604e-16,
4.05265,
2.4815324252822604e-16
],
[
0,
0,
7.022701
]
] |
[
57,
57,
16,
16,
9,
9
] |
[
1,
1,
1
] | -3.4207
| 1.4881
| 0
| 129
| 129
|
[
"La",
"S",
"F"
] |
mp-1607
|
mp-1607
|
YbCu5
|
# generated using pymatgen
data_YbCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96842229
_cell_length_b 4.96842229
_cell_length_c 4.08434100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000382
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCu5
_chemical_formula_sum 'Yb1 Cu5'
_cell_volume 87.31515141
_cell_formula_units_Z 1
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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.33333300 0.66666700 0.00000000 1
Cu Cu2 1 0.66666700 0.33333300 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YbCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96842229
_cell_length_b 4.96842229
_cell_length_c 4.08434100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCu5
_chemical_formula_sum 'Yb1 Cu5'
_cell_volume 87.31515488
_cell_formula_units_Z 1
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
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.33333333 0.66666667 0.00000000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.00000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.0982325256979798e-15,
2.8685198361617137,
1.912487457647946e-7
],
[
5.491162628489898e-16,
1.4342599180808566,
2.484211240624373
],
[
2.042170500000001,
2.151389877121285,
1.2421057159365596
],
[
2.042170500000001,
2.151389877121285,
3.72631686093656
],
[
2.0421705,
8.604993114131484e-17,
2.484211145
]
] |
[
[
4.084341,
0,
2.50093756613815e-16
],
[
1.6473487885469697e-15,
4.302779754242571,
-2.484210858126882
],
[
0,
0,
4.96842229
]
] |
[
70,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.227016
| 0
| 0
| 191
| 191
|
[
"Yb",
"Cu"
] |
mp-30120
|
mp-30120
|
K3BiO4
|
# generated using pymatgen
data_K3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55661300
_cell_length_b 6.72305548
_cell_length_c 7.83290690
_cell_angle_alpha 101.40821363
_cell_angle_beta 97.13223675
_cell_angle_gamma 105.83945072
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3BiO4
_chemical_formula_sum 'K6 Bi2 O8'
_cell_volume 319.74265507
_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
K K0 1 0.66855900 0.77790400 0.97752400 1
K K1 1 0.83726000 0.23404700 0.83098300 1
K K2 1 0.64824400 0.77426200 0.46587600 1
K K3 1 0.35175600 0.22573800 0.53412400 1
K K4 1 0.33144100 0.22209600 0.02247600 1
K K5 1 0.16274000 0.76595300 0.16901700 1
Bi Bi6 1 0.84657400 0.30144300 0.31438100 1
Bi Bi7 1 0.15342600 0.69855700 0.68561900 1
O O8 1 0.98079300 0.90011300 0.76996600 1
O O9 1 0.01920700 0.09988700 0.23003400 1
O O10 1 0.23606000 0.52572700 0.85794800 1
O O11 1 0.76394000 0.47427300 0.14205200 1
O O12 1 0.44592200 0.93920100 0.72695100 1
O O13 1 0.55407800 0.06079900 0.27304900 1
O O14 1 0.18284100 0.55265500 0.42537900 1
O O15 1 0.81715900 0.44734500 0.57462100 1
|
# generated using pymatgen
data_K3BiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55661300
_cell_length_b 6.72305548
_cell_length_c 7.83290690
_cell_angle_alpha 101.40821363
_cell_angle_beta 97.13223675
_cell_angle_gamma 105.83945072
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3BiO4
_chemical_formula_sum 'K6 Bi2 O8'
_cell_volume 319.74265501
_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
K K0 1 0.66855900 0.77790400 0.97752400 1.0
K K1 1 0.83726000 0.23404700 0.83098300 1.0
K K2 1 0.64824400 0.77426200 0.46587600 1.0
K K3 1 0.35175600 0.22573800 0.53412400 1.0
K K4 1 0.33144100 0.22209600 0.02247600 1.0
K K5 1 0.16274000 0.76595300 0.16901700 1.0
Bi Bi6 1 0.84657400 0.30144300 0.31438100 1.0
Bi Bi7 1 0.15342600 0.69855700 0.68561900 1.0
O O8 1 0.98079300 0.90011300 0.76996600 1.0
O O9 1 0.01920700 0.09988700 0.23003400 1.0
O O10 1 0.23606000 0.52572700 0.85794800 1.0
O O11 1 0.76394000 0.47427300 0.14205200 1.0
O O12 1 0.44592200 0.93920100 0.72695100 1.0
O O13 1 0.55407800 0.06079900 0.27304900 1.0
O O14 1 0.18284100 0.55265500 0.42537900 1.0
O O15 1 0.81715900 0.44734500 0.57462100 1.0
|
[
[
2.781531879053835,
4.8808740668257835,
6.078140822010594
],
[
4.975340719275672,
1.4685024536682858,
5.516189101648297
],
[
2.6567061696001666,
4.858022733818909,
2.091830609851982
],
[
1.8334587759345273,
1.4163685366023553,
3.597202640678361
],
[
1.7086330664808596,
1.393517203595481,
-0.3891075714802519
],
[
-0.4851757737409772,
4.8058888167529785,
0.1728441488820461
],
[
4.900085383458094,
1.8913713277295974,
1.3724878988525278
],
[
-0.40992043792339944,
4.383019942691667,
4.3165453516778145
],
[
4.566550196801947,
5.647661149592696,
4.035664475598554
],
[
-0.07638525126725264,
0.6267301208285688,
1.6533687749317882
],
[
0.4760623523473617,
3.2986168994247604,
5.828943074866431
],
[
4.014102593187332,
2.9757743709965045,
-0.13990982433608837
],
[
1.0079536784994925,
5.892914555570922,
4.082173694457705
],
[
3.4822112670352015,
0.38147671485034246,
1.6068595560726378
],
[
0.07554679058654235,
3.467573707554664,
2.448185218682826
],
[
4.414618154948151,
2.8068175628666006,
3.240848031847517
]
] |
[
[
6.505879489115972,
0,
-0.8140676291740708
],
[
-2.0157145435812778,
6.2743912704212645,
-1.329806020295587
],
[
0,
0,
7.8329069
]
] |
[
19,
19,
19,
19,
19,
19,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.647861
| 1.1542
| 0
| 2
| 2
|
[
"Bi",
"K",
"O"
] |
mp-1211709
|
mp-1211709
|
K2RbHoV2O8
|
# generated using pymatgen
data_K2RbHoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01606378
_cell_length_b 6.01606378
_cell_length_c 7.81323200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999757
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbHoV2O8
_chemical_formula_sum 'K2 Rb1 Ho1 V2 O8'
_cell_volume 244.89855690
_cell_formula_units_Z 1
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
K K0 1 0.33333300 0.66666700 0.70258900 1
K K1 1 0.66666700 0.33333300 0.29741100 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1
V V4 1 0.33333300 0.66666700 0.25191700 1
V V5 1 0.66666700 0.33333300 0.74808300 1
O O6 1 0.33333300 0.66666700 0.03597000 1
O O7 1 0.66666700 0.33333300 0.96403000 1
O O8 1 0.17391100 0.82608900 0.33005400 1
O O9 1 0.82608900 0.17391100 0.66994600 1
O O10 1 0.17391100 0.34782300 0.33005400 1
O O11 1 0.82608900 0.65217700 0.66994600 1
O O12 1 0.65217700 0.82608900 0.33005400 1
O O13 1 0.34782300 0.17391100 0.66994600 1
|
# generated using pymatgen
data_K2RbHoV2O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01606378
_cell_length_b 6.01606378
_cell_length_c 7.81323200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbHoV2O8
_chemical_formula_sum 'K2 Rb1 Ho1 V2 O8'
_cell_volume 244.89855096
_cell_formula_units_Z 1
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
K K0 1 0.33333333 0.66666667 0.70258900 1.0
K K1 1 0.66666667 0.33333333 0.29741100 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1.0
V V4 1 0.33333333 0.66666667 0.25191700 1.0
V V5 1 0.66666667 0.33333333 0.74808300 1.0
O O6 1 0.33333333 0.66666667 0.03597000 1.0
O O7 1 0.66666667 0.33333333 0.96403000 1.0
O O8 1 0.17391100 0.82608900 0.33005400 1.0
O O9 1 0.82608900 0.17391100 0.66994600 1.0
O O10 1 0.17391100 0.34782200 0.33005400 1.0
O O11 1 0.82608900 0.65217800 0.66994600 1.0
O O12 1 0.65217800 0.82608900 0.33005400 1.0
O O13 1 0.34782200 0.17391100 0.66994600 1.0
|
[
[
3.0080320004833183,
1.7366880001599534,
2.3237411423520014
],
[
-3.3276966365853433e-16,
3.4733760003199077,
5.4894908576480015
],
[
0,
0,
0
],
[
0,
0,
3.906616
],
[
3.0080320004833183,
1.7366880001599534,
5.844946034256002
],
[
-3.3276966365853433e-16,
3.4733760003199077,
1.9682859657440004
],
[
3.0080320004833183,
1.7366880001599534,
7.532190044960001
],
[
-3.3276966365853433e-16,
3.4733760003199077,
0.2810419550400004
],
[
3.008032000483318,
3.3978891197049546,
5.234443525472002
],
[
-4.1900909256460583e-16,
1.8121748807749063,
2.5787884745280003
],
[
4.446671433226471,
0.9060926504514536,
5.234443525472001
],
[
-1.438639432743154,
4.303971350028408,
2.5787884745280003
],
[
1.5693925677401632,
0.9060926504514533,
5.234443525472
],
[
1.438639432743154,
4.303971350028408,
2.578788474528001
]
] |
[
[
6.016064000966634,
0,
1.7042122304108099e-15
],
[
-3.008032000483317,
5.2100640004798615,
3.683776625821663e-16
],
[
0,
0,
7.813232
]
] |
[
19,
19,
37,
67,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.739086
| 3.3969
| 0
| 164
| 164
|
[
"Ho",
"K",
"O",
"Rb",
"V"
] |
mp-5334
|
mp-5334
|
YbSbAu
|
# generated using pymatgen
data_YbSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70683193
_cell_length_b 4.70683193
_cell_length_c 7.67244000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999899
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSbAu
_chemical_formula_sum 'Yb2 Sb2 Au2'
_cell_volume 147.20464643
_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
Yb Yb0 1 0.00000000 0.00000000 0.74555300 1
Yb Yb1 1 0.00000000 0.00000000 0.24555300 1
Sb Sb2 1 0.66666700 0.33333300 0.96581700 1
Sb Sb3 1 0.33333300 0.66666700 0.46581700 1
Au Au4 1 0.33333300 0.66666700 0.06263000 1
Au Au5 1 0.66666700 0.33333300 0.56263000 1
|
# generated using pymatgen
data_YbSbAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70683193
_cell_length_b 4.70683193
_cell_length_c 7.67244000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSbAu
_chemical_formula_sum 'Yb2 Sb2 Au2'
_cell_volume 147.20464506
_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
Yb Yb0 1 0.00000000 0.00000000 0.74555300 1.0
Yb Yb1 1 0.00000000 0.00000000 0.24555300 1.0
Sb Sb2 1 0.66666667 0.33333333 0.96581700 1.0
Sb Sb3 1 0.33333333 0.66666667 0.46581700 1.0
Au Au4 1 0.33333333 0.66666667 0.06263000 1.0
Au Au5 1 0.66666667 0.33333333 0.56263000 1.0
|
[
[
0,
0,
1.9522293406799989
],
[
0,
0,
5.78844934068
],
[
-5.442621169251234e-16,
2.7174906679872906,
0.2622670165199995
],
[
2.3534160009275884,
1.358745333993645,
4.098487016520002
],
[
2.3534160009275884,
1.358745333993645,
7.191915082800001
],
[
-5.442621169251234e-16,
2.7174906679872906,
3.3556950828
]
] |
[
[
4.706832001855178,
0,
1.3333369895602408e-15
],
[
-2.3534160009275897,
4.076236001980935,
2.8821033285995293e-16
],
[
0,
0,
7.67244
]
] |
[
70,
70,
51,
51,
79,
79
] |
[
1,
1,
1
] | -0.93629
| 0
| 0
| 186
| 186
|
[
"Au",
"Sb",
"Yb"
] |
mp-862316
|
mp-862316
|
LiBePt2
|
# generated using pymatgen
data_LiBePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07150812
_cell_length_b 4.07150812
_cell_length_c 4.07150812
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBePt2
_chemical_formula_sum 'Li1 Be1 Pt2'
_cell_volume 47.72554729
_cell_formula_units_Z 1
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
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Be Be1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiBePt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75798200
_cell_length_b 5.75798200
_cell_length_c 5.75798200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBePt2
_chemical_formula_sum 'Li4 Be4 Pt8'
_cell_volume 190.90218943
_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
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Be Be4 1 0.00000000 0.50000000 0.00000000 1.0
Be Be5 1 0.00000000 0.00000000 0.50000000 1.0
Be Be6 1 0.50000000 0.50000000 0.50000000 1.0
Be Be7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.350686309089747,
1.662186229599737,
4.071508120000001
],
[
3.5260294636346203,
2.4932793443996055,
6.10726218
],
[
1.1753431545448736,
0.8310931147998696,
2.0357540600000004
]
] |
[
[
3.5260294636346203,
0,
2.0357540600000004
],
[
1.1753431545448727,
3.324372459199474,
2.0357540600000004
],
[
0,
0,
4.07150812
]
] |
[
3,
4,
78,
78
] |
[
1,
1,
1
] | -0.68418
| 0
| 0
| 225
| 225
|
[
"Li",
"Be",
"Pt"
] |
mp-1023959
|
mp-1023959
|
TeMoS
|
# generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36023846
_cell_length_b 3.36023846
_cell_length_c 23.86942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000902
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoS
_chemical_formula_sum 'Te2 Mo2 S2'
_cell_volume 233.40634324
_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
Te Te0 1 0.33333300 0.66666700 0.53062900 1
Te Te1 1 0.33333300 0.66666700 0.37218200 1
Mo Mo2 1 0.33333300 0.66666700 0.15045000 1
Mo Mo3 1 0.66666700 0.33333300 0.45144100 1
S S4 1 0.66666700 0.33333300 0.08705700 1
S S5 1 0.66666700 0.33333300 0.21384500 1
|
# generated using pymatgen
data_TeMoS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.36023846
_cell_length_b 3.36023846
_cell_length_c 23.86942000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeMoS
_chemical_formula_sum 'Te2 Mo2 S2'
_cell_volume 233.40636469
_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
Te Te0 1 0.33333333 0.66666667 0.53062900 1.0
Te Te1 1 0.33333333 0.66666667 0.37218200 1.0
Mo Mo2 1 0.33333333 0.66666667 0.15045000 1.0
Mo Mo3 1 0.66666667 0.33333333 0.45144100 1.0
S S4 1 0.66666667 0.33333333 0.08705700 1.0
S S5 1 0.66666667 0.33333333 0.21384500 1.0
|
[
[
1.6801190009371565,
0.9700173337943278,
11.20361353482
],
[
1.6801190009371565,
0.9700173337943278,
14.985651525560002
],
[
1.6801190009371565,
0.9700173337943278,
20.278265761000004
],
[
3.9375029156169673e-16,
1.9400346675886557,
13.093785165780002
],
[
3.9375029156169673e-16,
1.9400346675886557,
21.79141990306
],
[
3.9375029156169673e-16,
1.9400346675886557,
18.7650638801
]
] |
[
[
3.3602380018743117,
0,
9.51877955248692e-16
],
[
-1.6801190009371554,
2.9100520013829834,
2.0575526372054157e-16
],
[
0,
0,
23.86942
]
] |
[
52,
52,
42,
42,
16,
16
] |
[
1,
1,
1
] | -0.801107
| 0
| 0.078027
| 156
| 156
|
[
"Mo",
"S",
"Te"
] |
mp-19765
|
mp-19765
|
In2HgTe4
|
# generated using pymatgen
data_In2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81043216
_cell_length_b 7.81043216
_cell_length_c 7.81043216
_cell_angle_alpha 131.51840371
_cell_angle_beta 131.51840371
_cell_angle_gamma 70.99072773
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2HgTe4
_chemical_formula_sum 'In2 Hg1 Te4'
_cell_volume 261.56270368
_cell_formula_units_Z 1
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
In In0 1 0.25000000 0.75000000 0.50000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
Hg Hg2 1 0.00000000 0.00000000 0.00000000 1
Te Te3 1 0.09285400 0.58699100 0.95461100 1
Te Te4 1 0.63238000 0.13824300 0.04538900 1
Te Te5 1 0.41300900 0.36762000 0.50586300 1
Te Te6 1 0.86175700 0.90714600 0.49413700 1
|
# generated using pymatgen
data_In2HgTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.41349600
_cell_length_b 6.41349600
_cell_length_c 12.71792201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2HgTe4
_chemical_formula_sum 'In4 Hg2 Te8'
_cell_volume 523.12540796
_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
In In0 1 0.50000000 0.00000000 0.25000000 1.0
In In1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.75000000 1.0
In In3 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg4 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg5 1 0.50000000 0.50000000 0.50000000 1.0
Te Te6 1 0.22437400 0.73023700 0.36261700 1.0
Te Te7 1 0.77562600 0.26976300 0.36261700 1.0
Te Te8 1 0.23023700 0.27562600 0.13738300 1.0
Te Te9 1 0.76976300 0.72437400 0.13738300 1.0
Te Te10 1 0.72437400 0.23023700 0.86261700 1.0
Te Te11 1 0.27562600 0.76976300 0.86261700 1.0
Te Te12 1 0.73023700 0.77562600 0.63738300 1.0
Te Te13 1 0.26976300 0.22437400 0.63738300 1.0
|
[
[
0.5727536899547646,
4.29491197564932,
1.2720115315827507
],
[
2.331170858631875,
2.86327465043288,
-2.633204548784755
],
[
0,
0,
0
],
[
0.37910099817907955,
0.7916553549995854,
5.0558652855482915
],
[
3.002187734798979,
3.3614329006644943,
2.4535376932358637
],
[
1.3397088959199608,
5.194816292083171,
-1.330196947863182
],
[
4.603685805629482,
2.105194053984271,
-1.0911599060599912
]
] |
[
[
5.848005195986096,
0,
-2.633204549519766
],
[
-1.185663478722346,
5.726549300865761,
-2.6332045480497444
],
[
0,
0,
7.81043216
]
] |
[
49,
49,
80,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.536167
| 1.0161
| 0
| 82
| 82
|
[
"In",
"Hg",
"Te"
] |
mp-1216663
|
mp-1216663
|
TmGaAu
|
# generated using pymatgen
data_TmGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66669095
_cell_length_b 5.66669095
_cell_length_c 7.01717147
_cell_angle_alpha 52.43578754
_cell_angle_beta 52.43578754
_cell_angle_gamma 46.76764795
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaAu
_chemical_formula_sum 'Tm2 Ga2 Au2'
_cell_volume 122.72722994
_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
Tm Tm0 1 0.46374300 0.46374300 0.29582000 1
Tm Tm1 1 0.53625700 0.53625700 0.70418000 1
Ga Ga2 1 0.15798300 0.15798300 0.89146000 1
Ga Ga3 1 0.84201700 0.84201700 0.10854000 1
Au Au4 1 0.82194700 0.82194700 0.71552900 1
Au Au5 1 0.17805300 0.17805300 0.28447100 1
|
# generated using pymatgen
data_TmGaAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.40253400
_cell_length_b 4.49809200
_cell_length_c 7.01717147
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.62123977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaAu
_chemical_formula_sum 'Tm4 Ga4 Au4'
_cell_volume 245.45445987
_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
Tm Tm0 1 0.46374300 0.00000000 0.70418000 1.0
Tm Tm1 1 0.53625700 0.00000000 0.29582000 1.0
Tm Tm2 1 0.96374300 0.50000000 0.70418000 1.0
Tm Tm3 1 0.03625700 0.50000000 0.29582000 1.0
Ga Ga4 1 0.15798300 0.00000000 0.10854000 1.0
Ga Ga5 1 0.84201700 0.00000000 0.89146000 1.0
Ga Ga6 1 0.65798300 0.50000000 0.10854000 1.0
Ga Ga7 1 0.34201700 0.50000000 0.89146000 1.0
Au Au8 1 0.32194700 0.50000000 0.28447100 1.0
Au Au9 1 0.67805300 0.50000000 0.71552900 1.0
Au Au10 1 0.82194700 0.00000000 0.28447100 1.0
Au Au11 1 0.17805300 0.00000000 0.71552900 1.0
|
[
[
3.3631259570219454,
4.018522581338735,
3.580350575010171
],
[
2.6340455078084952,
1.155358743016462,
5.289866887965675
],
[
2.1275689887229126,
4.100683816769497,
6.477431130622028
],
[
3.869602476107527,
1.0731975075857008,
2.3927863323538174
],
[
4.592072174569168,
3.3142693771114797,
6.431802073143805
],
[
1.4050992902612716,
1.8596119472437187,
2.43841538983204
]
] |
[
[
4.137520367990735,
0,
1.7645840438394216
],
[
1.859651096839705,
5.173881324355198,
1.3726019679146901
],
[
0,
0,
5.733031451221734
]
] |
[
69,
69,
31,
31,
79,
79
] |
[
1,
1,
1
] | -0.779234
| 0
| 0
| 12
| 12
|
[
"Au",
"Ga",
"Tm"
] |
mp-768358
|
mp-768358
|
ScInO3
|
# generated using pymatgen
data_ScInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46640047
_cell_length_b 3.46640047
_cell_length_c 12.74871100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000893
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInO3
_chemical_formula_sum 'Sc2 In2 O6'
_cell_volume 132.66438197
_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
Sc Sc0 1 0.33333300 0.66666700 0.75000000 1
Sc Sc1 1 0.66666700 0.33333300 0.25000000 1
In In2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.00000000 0.00000000 0.25000000 1
O O5 1 0.00000000 0.00000000 0.75000000 1
O O6 1 0.33333300 0.66666700 0.58236700 1
O O7 1 0.33333300 0.66666700 0.91763300 1
O O8 1 0.66666700 0.33333300 0.41763300 1
O O9 1 0.66666700 0.33333300 0.08236700 1
|
# generated using pymatgen
data_ScInO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46640047
_cell_length_b 3.46640047
_cell_length_c 12.74871100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScInO3
_chemical_formula_sum 'Sc2 In2 O6'
_cell_volume 132.66439406
_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
Sc Sc0 1 0.33333333 0.66666667 0.75000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.25000000 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.00000000 0.00000000 0.25000000 1.0
O O5 1 0.00000000 0.00000000 0.75000000 1.0
O O6 1 0.33333333 0.66666667 0.58236700 1.0
O O7 1 0.33333333 0.66666667 0.91763300 1.0
O O8 1 0.66666667 0.33333333 0.41763300 1.0
O O9 1 0.66666667 0.33333333 0.08236700 1.0
|
[
[
1.7332000010579947,
1.0006636672589282,
3.187177750000001
],
[
-1.0904758578387979e-15,
2.001327334517857,
9.56153325
],
[
0,
0,
0
],
[
0,
0,
6.3743555
],
[
0,
0,
9.56153325
],
[
0,
0,
3.18717775
],
[
1.7332000010579947,
1.0006636672589282,
5.3242824210630015
],
[
1.7332000010579947,
1.0006636672589282,
1.0500730789370003
],
[
-1.0904758578387979e-15,
2.001327334517857,
7.424428578937001
],
[
-1.0904758578387979e-15,
2.001327334517857,
11.698637921063002
]
] |
[
[
3.4664000021159893,
0,
9.819512023397588e-16
],
[
-1.7332000010579958,
3.001991001776785,
2.1225581200741904e-16
],
[
0,
0,
12.748711
]
] |
[
21,
21,
49,
49,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.909252
| 2.1982
| 0.073646
| 194
| 194
|
[
"Sc",
"In",
"O"
] |
mp-12351
|
mp-12351
|
PrTe3
|
# generated using pymatgen
data_PrTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.00476842
_cell_length_b 14.00476842
_cell_length_c 4.40740500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 161.90424728
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTe3
_chemical_formula_sum 'Pr2 Te6'
_cell_volume 268.50020387
_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
Pr Pr0 1 0.32819300 0.67180700 0.25000000 1
Pr Pr1 1 0.67180700 0.32819300 0.75000000 1
Te Te2 1 0.07805200 0.92194800 0.75000000 1
Te Te3 1 0.92194800 0.07805200 0.25000000 1
Te Te4 1 0.79281000 0.20719000 0.75000000 1
Te Te5 1 0.20719000 0.79281000 0.25000000 1
Te Te6 1 0.57804400 0.42195600 0.25000000 1
Te Te7 1 0.42195600 0.57804400 0.75000000 1
|
# generated using pymatgen
data_PrTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40477200
_cell_length_b 27.66102199
_cell_length_c 4.40740500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTe3
_chemical_formula_sum 'Pr4 Te12'
_cell_volume 537.00040755
_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
Pr Pr0 1 0.00000000 0.67180700 0.25000000 1.0
Pr Pr1 1 0.50000000 0.82819300 0.75000000 1.0
Pr Pr2 1 0.50000000 0.17180700 0.25000000 1.0
Pr Pr3 1 0.00000000 0.32819300 0.75000000 1.0
Te Te4 1 0.00000000 0.92194800 0.75000000 1.0
Te Te5 1 0.50000000 0.57805200 0.25000000 1.0
Te Te6 1 0.50000000 0.70719000 0.75000000 1.0
Te Te7 1 0.00000000 0.79281000 0.25000000 1.0
Te Te8 1 0.50000000 0.92195600 0.25000000 1.0
Te Te9 1 0.00000000 0.57804400 0.75000000 1.0
Te Te10 1 0.50000000 0.42194800 0.75000000 1.0
Te Te11 1 0.00000000 0.07805200 0.25000000 1.0
Te Te12 1 0.00000000 0.20719000 0.75000000 1.0
Te Te13 1 0.50000000 0.29281000 0.25000000 1.0
Te Te14 1 0.00000000 0.42195600 0.25000000 1.0
Te Te15 1 0.50000000 0.07804400 0.75000000 1.0
|
[
[
1.427627948834184,
1.10185125,
8.965196856933858
],
[
2.9223367025574793,
3.3055537499999996,
4.3468783392732435
],
[
0.3395234409704238,
3.3055537499999996,
2.1321342779321983
],
[
4.01044121042124,
1.10185125,
11.1799409182749
],
[
3.4486954752698247,
3.3055537499999996,
7.65229836736515
],
[
0.9012691761218389,
1.10185125,
5.6597768288419505
],
[
2.514470966949042,
1.10185125,
1.785569131286816
],
[
1.8354936844426213,
3.3055537499999996,
11.526506064920284
]
] |
[
[
4.349964651391662,
0,
-0.6926932237928998
],
[
1.687405282649413e-15,
4.407405,
2.69875721289802e-16
],
[
0,
0,
14.00476842
]
] |
[
59,
59,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.326017
| 0
| 0
| 63
| 63
|
[
"Pr",
"Te"
] |
mp-2630
|
mp-2630
|
SrC2
|
# generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.48756728
_cell_length_b 4.48756728
_cell_length_c 4.48756728
_cell_angle_alpha 125.21051219
_cell_angle_beta 125.21051219
_cell_angle_gamma 81.18964356
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrC2
_chemical_formula_sum 'Sr1 C2'
_cell_volume 58.11157178
_cell_formula_units_Z 1
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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
C C1 1 0.40733900 0.40733900 0.00000000 1
C C2 1 0.59266100 0.59266100 0.00000000 1
|
# generated using pymatgen
data_SrC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12962400
_cell_length_b 4.12962400
_cell_length_c 6.81509000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrC2
_chemical_formula_sum 'Sr2 C4'
_cell_volume 116.22314335
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
C C2 1 0.00000000 0.00000000 0.59266100 1.0
C C3 1 0.50000000 0.50000000 0.90733900 1.0
C C4 1 0.50000000 0.50000000 0.09266100 1.0
C C5 1 0.00000000 0.00000000 0.40733900 1.0
|
[
[
0,
0,
0
],
[
1.0924069173154136,
1.438645576754465,
2.107939853495325
],
[
1.589405816833326,
2.0931684080455786,
-1.4206040343682464
]
] |
[
[
3.6665180449950707,
0,
-1.900115730194853
],
[
-0.9847053108463312,
3.531813984800044,
-1.9001157306780683
],
[
0,
0,
4.48756728
]
] |
[
38,
6,
6
] |
[
1,
1,
1
] | 0.027774
| 1.7674
| 0.061643
| 139
| 139
|
[
"Sr",
"C"
] |
mp-1094159
|
mp-1094159
|
Li3Mg
|
# generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40384420
_cell_length_b 5.40384420
_cell_length_c 5.40384420
_cell_angle_alpha 133.81234861
_cell_angle_beta 133.81234861
_cell_angle_gamma 67.38124958
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mg
_chemical_formula_sum 'Li3 Mg1'
_cell_volume 80.80058889
_cell_formula_units_Z 1
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
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.25000000 0.75000000 0.50000000 1
Li Li2 1 0.75000000 0.25000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Li3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23918600
_cell_length_b 4.23918600
_cell_length_c 8.99248201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mg
_chemical_formula_sum 'Li6 Mg2'
_cell_volume 161.60117805
_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
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
Li Li2 1 0.50000000 0.00000000 0.75000000 1.0
Li Li3 1 0.00000000 0.00000000 0.50000000 1.0
Li Li4 1 0.50000000 0.00000000 0.25000000 1.0
Li Li5 1 0.00000000 0.50000000 0.25000000 1.0
Mg Mg6 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.5952269847380514,
1.9172366612759795,
-1.6627698078448576
],
[
0.44310366617727626,
2.875854991913969,
1.039152292249099
],
[
2.7473503032988265,
0.9586183306379897,
1.0391522920611855
],
[
0,
0,
0
]
] |
[
[
3.899473621859602,
0,
-1.662769808032771
],
[
-0.709019652383499,
3.834473322551959,
-1.6627698076569444
],
[
0,
0,
5.4038442
]
] |
[
3,
3,
3,
12
] |
[
1,
1,
1
] | -0.032267
| 0
| 0.001567
| 139
| 139
|
[
"Li",
"Mg"
] |
mp-30390
|
mp-30390
|
HoSnAu
|
# generated using pymatgen
data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75061064
_cell_length_b 4.75061064
_cell_length_c 4.75061064
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnAu
_chemical_formula_sum 'Ho1 Sn1 Au1'
_cell_volume 75.81119006
_cell_formula_units_Z 1
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
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Sn Sn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HoSnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71837800
_cell_length_b 6.71837800
_cell_length_c 6.71837800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoSnAu
_chemical_formula_sum 'Ho4 Sn4 Au4'
_cell_volume 303.24475981
_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
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.50000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.75000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.25000000 0.75000000 0.75000000 1.0
Au Au11 1 0.25000000 0.25000000 0.25000000 1.0
|
[
[
2.742766331819099,
1.9394286724394367,
4.750610639999999
],
[
0,
0,
0
],
[
1.371383165909549,
0.969714336219717,
2.375305319999999
]
] |
[
[
4.11414949772865,
0,
2.3753053200000003
],
[
1.3713831659095488,
3.8788573448788752,
2.37530532
],
[
0,
0,
4.750610639999999
]
] |
[
67,
50,
79
] |
[
1,
1,
1
] | -0.850539
| 0.0249
| 0
| 216
| 216
|
[
"Au",
"Ho",
"Sn"
] |
mp-755865
|
mp-755865
|
TbNiO3
|
# generated using pymatgen
data_TbNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22615600
_cell_length_b 5.57849300
_cell_length_c 7.49186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiO3
_chemical_formula_sum 'Tb4 Ni4 O12'
_cell_volume 218.41833327
_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
Tb Tb0 1 0.01957600 0.92616700 0.25000000 1
Tb Tb1 1 0.48042400 0.42616700 0.25000000 1
Tb Tb2 1 0.51957600 0.57383300 0.75000000 1
Tb Tb3 1 0.98042400 0.07383300 0.75000000 1
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.09977700 0.47141000 0.75000000 1
O O9 1 0.19350500 0.19977400 0.44944700 1
O O10 1 0.19350500 0.19977400 0.05055300 1
O O11 1 0.30649500 0.69977400 0.44944700 1
O O12 1 0.30649500 0.69977400 0.05055300 1
O O13 1 0.40022300 0.97141000 0.75000000 1
O O14 1 0.59977700 0.02859000 0.25000000 1
O O15 1 0.69350500 0.30022600 0.94944700 1
O O16 1 0.69350500 0.30022600 0.55055300 1
O O17 1 0.80649500 0.80022600 0.94944700 1
O O18 1 0.80649500 0.80022600 0.55055300 1
O O19 1 0.90022300 0.52859000 0.25000000 1
|
# generated using pymatgen
data_TbNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.22615600
_cell_length_b 5.57849300
_cell_length_c 7.49186300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiO3
_chemical_formula_sum 'Tb4 Ni4 O12'
_cell_volume 218.41833327
_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
Tb Tb0 1 0.01957600 0.92616700 0.25000000 1.0
Tb Tb1 1 0.48042400 0.42616700 0.25000000 1.0
Tb Tb2 1 0.51957600 0.57383300 0.75000000 1.0
Tb Tb3 1 0.98042400 0.07383300 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.09977700 0.47141000 0.75000000 1.0
O O9 1 0.19350500 0.19977400 0.44944700 1.0
O O10 1 0.19350500 0.19977400 0.05055300 1.0
O O11 1 0.30649500 0.69977400 0.44944700 1.0
O O12 1 0.30649500 0.69977400 0.05055300 1.0
O O13 1 0.40022300 0.97141000 0.75000000 1.0
O O14 1 0.59977700 0.02859000 0.25000000 1.0
O O15 1 0.69350500 0.30022600 0.94944700 1.0
O O16 1 0.69350500 0.30022600 0.55055300 1.0
O O17 1 0.80649500 0.80022600 0.94944700 1.0
O O18 1 0.80649500 0.80022600 0.55055300 1.0
O O19 1 0.90022300 0.52859000 0.25000000 1.0
|
[
[
0.10230722985599967,
5.166616126330999,
1.8729657500000003
],
[
2.510770770144,
2.3773696263310002,
1.8729657500000003
],
[
2.715385229856,
3.201123373669,
5.618897250000001
],
[
5.123848770143999,
0.411876873669,
5.618897250000001
],
[
-1.707920899128979e-16,
2.7892465,
1.707920899128979e-16
],
[
-1.707920899128979e-16,
2.7892465,
3.7459315
],
[
2.613078,
0,
1.6000488043111835e-16
],
[
2.613078,
0,
3.7459315
],
[
0.5214501672119999,
2.62975738513,
5.618897250000001
],
[
1.01128731678,
1.114437860582,
3.3671953497610003
],
[
1.01128731678,
1.114437860582,
0.37873615023900015
],
[
1.6017906832199997,
3.903684360582,
3.3671953497610003
],
[
1.6017906832199997,
3.903684360582,
0.37873615023900037
],
[
2.0916278327879994,
5.4190038851299995,
5.618897250000001
],
[
3.134528167212,
0.15948911487,
1.8729657500000003
],
[
3.62436531678,
1.674808639418,
7.113126849761001
],
[
3.62436531678,
1.674808639418,
4.124667650239
],
[
4.21486868322,
4.464055139418,
7.113126849761001
],
[
4.21486868322,
4.464055139418,
4.124667650239
],
[
4.704705832788,
2.94873561487,
1.8729657500000005
]
] |
[
[
5.226156,
0,
3.200097608622367e-16
],
[
-3.415841798257958e-16,
5.578493,
3.415841798257958e-16
],
[
0,
0,
7.491863
]
] |
[
65,
65,
65,
65,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.494087
| 0
| 0
| 62
| 62
|
[
"Ni",
"O",
"Tb"
] |
mp-1104929
|
mp-1104929
|
Sc(Fe2Si)2
|
# generated using pymatgen
data_Sc(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88188300
_cell_length_b 6.88188300
_cell_length_c 3.76711500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(Fe2Si)2
_chemical_formula_sum 'Sc2 Fe8 Si4'
_cell_volume 178.41174786
_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
Sc Sc0 1 0.50000000 0.50000000 0.00000000 1
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.59038800 0.14790200 0.50000000 1
Fe Fe3 1 0.40961200 0.85209800 0.50000000 1
Fe Fe4 1 0.09038800 0.35209800 0.00000000 1
Fe Fe5 1 0.90961200 0.64790200 0.00000000 1
Fe Fe6 1 0.14790200 0.59038800 0.50000000 1
Fe Fe7 1 0.85209800 0.40961200 0.50000000 1
Fe Fe8 1 0.35209800 0.09038800 0.00000000 1
Fe Fe9 1 0.64790200 0.90961200 0.00000000 1
Si Si10 1 0.71733800 0.71733800 0.50000000 1
Si Si11 1 0.28266200 0.28266200 0.50000000 1
Si Si12 1 0.21733800 0.78266200 0.00000000 1
Si Si13 1 0.78266200 0.21733800 0.00000000 1
|
# generated using pymatgen
data_Sc(Fe2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88188300
_cell_length_b 6.88188300
_cell_length_c 3.76711500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(Fe2Si)2
_chemical_formula_sum 'Sc2 Fe8 Si4'
_cell_volume 178.41174786
_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
Sc Sc0 1 0.50000000 0.50000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.14790200 0.59038800 0.50000000 1.0
Fe Fe3 1 0.85209800 0.40961200 0.50000000 1.0
Fe Fe4 1 0.35209800 0.09038800 0.00000000 1.0
Fe Fe5 1 0.64790200 0.90961200 0.00000000 1.0
Fe Fe6 1 0.59038800 0.14790200 0.50000000 1.0
Fe Fe7 1 0.40961200 0.85209800 0.50000000 1.0
Fe Fe8 1 0.09038800 0.35209800 0.00000000 1.0
Fe Fe9 1 0.90961200 0.64790200 0.00000000 1.0
Si Si10 1 0.71733800 0.71733800 0.50000000 1.0
Si Si11 1 0.28266200 0.28266200 0.50000000 1.0
Si Si12 1 0.78266200 0.21733800 0.00000000 1.0
Si Si13 1 0.21733800 0.78266200 0.00000000 1.0
|
[
[
-2.1069689970141456e-16,
3.4409415,
3.4409415
],
[
1.8835575,
0,
1.1533463316924955e-16
],
[
1.8835574999999998,
4.062981140604,
1.0178442594660004
],
[
1.8835574999999998,
2.818901859396,
5.864038740534
],
[
3.767115,
0.622039640604,
2.4230972405340006
],
[
3.7671149999999995,
6.259843359396,
4.458785759466001
],
[
1.8835575,
1.0178442594659998,
4.062981140604
],
[
1.8835574999999996,
5.864038740534,
2.8189018593960005
],
[
-1.4837191398213734e-16,
2.423097240534,
0.6220396406040002
],
[
3.7671149999999995,
4.458785759466001,
6.259843359396
],
[
1.8835574999999998,
4.936636187454001,
4.936636187454001
],
[
1.8835574999999998,
1.9452468125460003,
1.9452468125460005
],
[
-9.158488557461207e-17,
1.4956946874540002,
5.3861883125459995
],
[
-3.29808913828217e-16,
5.3861883125459995,
1.4956946874540005
]
] |
[
[
3.767115,
0,
2.306692663384991e-16
],
[
-4.213937994028292e-16,
6.881883,
4.213937994028292e-16
],
[
0,
0,
6.881883
]
] |
[
21,
21,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.465992
| 0
| 0
| 136
| 136
|
[
"Fe",
"Sc",
"Si"
] |
mp-864913
|
mp-864913
|
Na3UF8
|
# generated using pymatgen
data_Na3UF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72545701
_cell_length_b 6.72545701
_cell_length_c 6.72545701
_cell_angle_alpha 131.72299256
_cell_angle_beta 131.72299256
_cell_angle_gamma 70.66688344
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3UF8
_chemical_formula_sum 'Na3 U1 F8'
_cell_volume 166.01084545
_cell_formula_units_Z 1
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
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Na Na1 1 0.25000000 0.75000000 0.50000000 1
Na Na2 1 0.75000000 0.25000000 0.50000000 1
U U3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.88403800 0.88403800 0.53538100 1
F F5 1 0.88403800 0.34865600 0.00000000 1
F F6 1 0.34865600 0.88403800 0.00000000 1
F F7 1 0.34865600 0.34865600 0.46461900 1
F F8 1 0.65134400 0.65134400 0.53538100 1
F F9 1 0.65134400 0.11596200 0.00000000 1
F F10 1 0.11596200 0.65134400 0.00000000 1
F F11 1 0.11596200 0.11596200 0.46461900 1
|
# generated using pymatgen
data_Na3UF8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50066800
_cell_length_b 5.50066800
_cell_length_c 10.97325800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3UF8
_chemical_formula_sum 'Na6 U2 F16'
_cell_volume 332.02169078
_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
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.75000000 1.0
Na Na2 1 0.50000000 0.00000000 0.75000000 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Na Na4 1 0.50000000 0.00000000 0.25000000 1.0
Na Na5 1 0.00000000 0.50000000 0.25000000 1.0
U U6 1 0.00000000 0.00000000 0.00000000 1.0
U U7 1 0.50000000 0.50000000 0.50000000 1.0
F F8 1 0.76769050 0.76769050 0.88365250 1.0
F F9 1 0.76769050 0.23230950 0.88365250 1.0
F F10 1 0.23230950 0.76769050 0.88365250 1.0
F F11 1 0.23230950 0.23230950 0.88365250 1.0
F F12 1 0.26769050 0.26769050 0.61634750 1.0
F F13 1 0.26769050 0.73230950 0.61634750 1.0
F F14 1 0.73230950 0.26769050 0.61634750 1.0
F F15 1 0.73230950 0.73230950 0.61634750 1.0
F F16 1 0.26769050 0.26769050 0.38365250 1.0
F F17 1 0.26769050 0.73230950 0.38365250 1.0
F F18 1 0.73230950 0.26769050 0.38365250 1.0
F F19 1 0.73230950 0.73230950 0.38365250 1.0
F F20 1 0.76769050 0.76769050 0.11634750 1.0
F F21 1 0.76769050 0.23230950 0.11634750 1.0
F F22 1 0.23230950 0.76769050 0.11634750 1.0
F F23 1 0.23230950 0.23230950 0.11634750 1.0
|
[
[
2.0058192859500443,
2.458713971726325,
4.475992892146265
],
[
0.49888532703812255,
3.6880709575894883,
1.1132643871207204
],
[
3.5127532448619654,
1.2293569858631623,
1.1132643871718089
],
[
0,
0,
0
],
[
4.086131024406636,
1.7144956744803699,
-1.2079229517884085
],
[
3.54644093982541,
4.347193164273994,
-2.412250026153421
],
[
1.3986818579243974,
1.714490757052427,
-0.003604829463883911
],
[
0.858991773343171,
4.347188246846051,
-1.207931903828896
],
[
3.1526467985569173,
0.5702396966065997,
3.4344606781214266
],
[
2.612956713975691,
3.202937186400223,
2.2301336037564132
],
[
0.465197632074678,
0.5702347791786561,
4.63877880044595
],
[
-0.0744924525065484,
3.20293226897228,
3.434451726080938
]
] |
[
[
5.019687203773887,
0,
-2.249464117802647
],
[
-1.008048631873799,
4.917427943452651,
-2.249464117904824
],
[
0,
0,
6.72545701
]
] |
[
11,
11,
11,
92,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.480525
| 0
| 0.01042
| 139
| 139
|
[
"F",
"Na",
"U"
] |
mp-757157
|
mp-757157
|
Mn(CoO2)4
|
# generated using pymatgen
data_Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68251300
_cell_length_b 5.69120971
_cell_length_c 5.71390876
_cell_angle_alpha 91.12209479
_cell_angle_beta 119.72168614
_cell_angle_gamma 117.60242095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(CoO2)4
_chemical_formula_sum 'Mn1 Co4 O8'
_cell_volume 134.54642182
_cell_formula_units_Z 1
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
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.00000000 0.00000000 1
Co Co4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.54397500 0.80222600 0.26654400 1
O O6 1 0.03666500 0.78985200 0.27306900 1
O O7 1 0.52613400 0.79058200 0.76245700 1
O O8 1 0.04538700 0.79357600 0.76261300 1
O O9 1 0.95461300 0.20642400 0.23738700 1
O O10 1 0.47386600 0.20941800 0.23754300 1
O O11 1 0.96333500 0.21014800 0.72693100 1
O O12 1 0.45602500 0.19777400 0.73345600 1
|
# generated using pymatgen
data_Mn(CoO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68251300
_cell_length_b 5.69120971
_cell_length_c 5.71390876
_cell_angle_alpha 91.12209479
_cell_angle_beta 119.72168614
_cell_angle_gamma 117.60242095
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn(CoO2)4
_chemical_formula_sum 'Mn1 Co4 O8'
_cell_volume 134.54642174
_cell_formula_units_Z 1
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
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.00000000 0.00000000 1.0
Co Co4 1 0.00000000 0.00000000 0.50000000 1.0
O O5 1 0.54397500 0.80222600 0.26654400 1.0
O O6 1 0.03666500 0.78985200 0.27306900 1.0
O O7 1 0.52613400 0.79058200 0.76245700 1.0
O O8 1 0.04538700 0.79357600 0.76261300 1.0
O O9 1 0.95461300 0.20642400 0.23738700 1.0
O O10 1 0.47386600 0.20941800 0.23754300 1.0
O O11 1 0.96333500 0.21014800 0.72693100 1.0
O O12 1 0.45602500 0.19777400 0.73345600 1.0
|
[
[
2.4674719434393975,
0,
1.448295192285791
],
[
-1.5500044960566568,
2.385759360231795,
2.8012289094313347
],
[
0,
0,
0
],
[
2.4674719434393975,
0,
-1.408659187714209
],
[
0,
0,
2.85695438
],
[
0.1975782871577975,
3.827836377042624,
-0.09895150945307
],
[
-2.267608584826274,
3.768793604395607,
1.368964624190154
],
[
0.1456304579761601,
3.772276813061546,
2.7862116373394317
],
[
-2.236110437731547,
3.7865627401106132,
4.141186680020311
],
[
4.071045332497029,
0.984955980352976,
-1.356047236586061
],
[
1.6893044367893213,
0.999241907402044,
-0.0010721939051800628
],
[
4.1025434795917555,
1.0027251160679824,
1.4161748192440973
],
[
1.6373566076076838,
0.943682343420966,
2.884090952887321
]
] |
[
[
4.934943886878795,
0,
-2.817318375428418
],
[
-3.1000089921133136,
4.77151872046359,
-0.11145094113733067
],
[
0,
0,
5.71390876
]
] |
[
25,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.304106
| 0
| 0.066464
| 2
| 2
|
[
"Co",
"Mn",
"O"
] |
mp-30465
|
mp-30465
|
YBiPd2
|
# generated using pymatgen
data_YBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92126379
_cell_length_b 4.92126379
_cell_length_c 4.92126379
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiPd2
_chemical_formula_sum 'Y1 Bi1 Pd2'
_cell_volume 84.27813902
_cell_formula_units_Z 1
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
Y Y0 1 0.50000000 0.50000000 0.50000000 1
Bi Bi1 1 0.00000000 0.00000000 0.00000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YBiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95971800
_cell_length_b 6.95971800
_cell_length_c 6.95971800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YBiPd2
_chemical_formula_sum 'Y4 Bi4 Pd8'
_cell_volume 337.11255546
_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
Y Y0 1 0.00000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Y Y2 1 0.50000000 0.50000000 0.50000000 1.0
Y Y3 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi4 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.841292973909658,
2.0090975291892117,
4.921263789999999
],
[
0,
0,
0
],
[
1.420646486954827,
1.0045487645946056,
2.4606318949999992
],
[
4.261939460864487,
3.013646293783818,
7.381895685
]
] |
[
[
4.261939460864488,
0,
2.4606318949999997
],
[
1.4206464869548285,
4.018195058378424,
2.4606318949999997
],
[
0,
0,
4.92126379
]
] |
[
39,
83,
46,
46
] |
[
1,
1,
1
] | -0.742448
| 0
| 0.070742
| 225
| 225
|
[
"Y",
"Bi",
"Pd"
] |
mp-632684
|
mp-632684
|
NaPH3NO3
|
# generated using pymatgen
data_NaPH3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80625806
_cell_length_b 5.80625806
_cell_length_c 6.14105200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000070
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPH3NO3
_chemical_formula_sum 'Na2 P2 H6 N2 O6'
_cell_volume 179.29413037
_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
Na Na0 1 0.00000000 0.00000000 0.49930700 1
Na Na1 1 0.00000000 0.00000000 0.99930700 1
P P2 1 0.66666700 0.33333300 0.80764700 1
P P3 1 0.33333300 0.66666700 0.30764700 1
H H4 1 0.84498800 0.49176900 0.16246900 1
H H5 1 0.64678100 0.15501200 0.16246900 1
H H6 1 0.50823100 0.35321900 0.16246900 1
H H7 1 0.15501200 0.50823100 0.66246900 1
H H8 1 0.35321900 0.84498800 0.66246900 1
H H9 1 0.49176900 0.64678100 0.66246900 1
N N10 1 0.66666700 0.33333300 0.10176700 1
N N11 1 0.33333300 0.66666700 0.60176700 1
O O12 1 0.37482300 0.14796400 0.74999400 1
O O13 1 0.77314100 0.62517700 0.74999400 1
O O14 1 0.85203600 0.22685900 0.74999400 1
O O15 1 0.62517700 0.85203600 0.24999400 1
O O16 1 0.22685900 0.37482300 0.24999400 1
O O17 1 0.14796400 0.77314100 0.24999400 1
|
# generated using pymatgen
data_NaPH3NO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80625806
_cell_length_b 5.80625806
_cell_length_c 6.14105200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPH3NO3
_chemical_formula_sum 'Na2 P2 H6 N2 O6'
_cell_volume 179.29413154
_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
Na Na0 1 0.00000000 0.00000000 0.49930700 1.0
Na Na1 1 0.00000000 0.00000000 0.99930700 1.0
P P2 1 0.66666667 0.33333333 0.80764700 1.0
P P3 1 0.33333333 0.66666667 0.30764700 1.0
H H4 1 0.84498800 0.49176900 0.16246900 1.0
H H5 1 0.64678100 0.15501200 0.16246900 1.0
H H6 1 0.50823100 0.35321900 0.16246900 1.0
H H7 1 0.15501200 0.50823100 0.66246900 1.0
H H8 1 0.35321900 0.84498800 0.66246900 1.0
H H9 1 0.49176900 0.64678100 0.66246900 1.0
N N10 1 0.66666667 0.33333333 0.10176700 1.0
N N11 1 0.33333333 0.66666667 0.60176700 1.0
O O12 1 0.37482300 0.14796400 0.74999400 1.0
O O13 1 0.77314100 0.62517700 0.74999400 1.0
O O14 1 0.85203600 0.22685900 0.74999400 1.0
O O15 1 0.62517700 0.85203600 0.24999400 1.0
O O16 1 0.22685900 0.37482300 0.24999400 1.0
O O17 1 0.14796400 0.77314100 0.24999400 1.0
|
[
[
0,
0,
3.0747817490359997
],
[
0,
0,
0.004255749035999654
],
[
-2.888895788724425e-16,
3.3522446657482385,
1.1812497753560007
],
[
2.9031289992834544,
1.676122332874119,
4.251775775356001
],
[
-0.9776490124116977,
3.252252235735967,
5.143321422612001
],
[
0.5754204895609756,
2.5555719880768386,
5.143321422612001
],
[
0.4022285228507218,
4.248909773431909,
5.143321422612002
],
[
3.8807780116951522,
1.7761147628863903,
2.072795422612001
],
[
2.3277085097224783,
2.472795010545518,
2.0727954226120016
],
[
2.5009004764327316,
0.7794572251904489,
2.072795422612001
],
[
-2.888895788724425e-16,
3.3522446657482385,
5.516095561116002
],
[
2.9031289992834544,
1.676122332874119,
2.445569561116
],
[
1.3854108991350547,
3.8876366896818877,
1.5352998463120004
],
[
-1.1563685367365863,
4.284349704038199,
1.5352998463120004
],
[
-0.22904236239846842,
1.884747603524628,
1.5352998463119993
],
[
1.5177181001483997,
1.1407303089404695,
4.605825846312
],
[
4.059497536020041,
0.7440172945841586,
4.605825846312001
],
[
3.132171361681922,
3.1436193950977294,
4.605825846312001
]
] |
[
[
5.806257998566908,
0,
1.6447790270330261e-15
],
[
-2.9031289992834544,
5.028366998622357,
3.5553076741012605e-16
],
[
0,
0,
6.141052
]
] |
[
11,
11,
15,
15,
1,
1,
1,
1,
1,
1,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.70434
| 5.1089
| 0
| 173
| 173
|
[
"H",
"N",
"Na",
"O",
"P"
] |
mp-1209520
|
mp-1209520
|
Rb3CrF6
|
# generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49843970
_cell_length_b 7.02706608
_cell_length_c 7.04283247
_cell_angle_alpha 77.92041715
_cell_angle_beta 110.81897406
_cell_angle_gamma 127.50488303
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CrF6
_chemical_formula_sum 'Rb3 Cr1 F6'
_cell_volume 311.85650481
_cell_formula_units_Z 1
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
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1
Rb Rb1 1 0.50000000 0.50000000 0.00000000 1
Rb Rb2 1 0.00000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.04646100 0.25109700 0.79744500 1
F F5 1 0.95353900 0.74890300 0.20255500 1
F F6 1 0.79482100 0.74504400 0.79500700 1
F F7 1 0.20517900 0.25495600 0.20499300 1
F F8 1 0.78701800 0.99732000 0.05514600 1
F F9 1 0.21298200 0.00268000 0.94485400 1
|
# generated using pymatgen
data_Rb3CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49843970
_cell_length_b 11.14931501
_cell_length_c 7.04283247
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.81897406
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3CrF6
_chemical_formula_sum 'Rb6 Cr2 F12'
_cell_volume 623.75022305
_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
Rb Rb0 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb1 1 0.25000000 0.25000000 0.00000000 1.0
Rb Rb2 1 0.25000000 0.75000000 0.00000000 1.0
Rb Rb3 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb4 1 0.75000000 0.75000000 0.00000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.00000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.57908750 0.37445150 0.20255500 1.0
F F9 1 0.42091250 0.62554850 0.79744500 1.0
F F10 1 0.57908750 0.62554850 0.20255500 1.0
F F11 1 0.42091250 0.37445150 0.79744500 1.0
F F12 1 0.21164200 0.00000000 0.94485400 1.0
F F13 1 0.78835800 0.00000000 0.05514600 1.0
F F14 1 0.07908750 0.87445150 0.20255500 1.0
F F15 1 0.92091250 0.12554850 0.79744500 1.0
F F16 1 0.07908750 0.12554850 0.20255500 1.0
F F17 1 0.92091250 0.87445150 0.79744500 1.0
F F18 1 0.71164200 0.50000000 0.94485400 1.0
F F19 1 0.28835800 0.50000000 0.05514600 1.0
|
[
[
0,
0,
3.521416235
],
[
3.4089370698011576,
7.854580962552212e-16,
6.2678670205797165
],
[
-1.122064974111032,
3.247345322450439,
-0.735277480822108
],
[
0,
0,
0
],
[
6.041879113117884,
1.329047514809936,
-0.35228711351971104
],
[
-1.4681349217376318,
5.165643130090943,
4.374633723034927
],
[
-0.7335392936999516,
6.171404428669649,
-0.27163706268895094
],
[
5.307283485080204,
0.3232862162312313,
4.293983672204168
],
[
0.9801394536297826,
1.3658464320039452,
6.015080398368816
],
[
3.5936047377504696,
5.128844212896934,
-1.992733788853598
]
] |
[
[
6.817874139602318,
0,
-1.549930898840567
],
[
-2.244129948222064,
6.494690644900878,
-1.470554961644216
],
[
0,
0,
7.04283247
]
] |
[
37,
37,
37,
24,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.0212
| 4.2398
| 0.053669
| 12
| 12
|
[
"Cr",
"F",
"Rb"
] |
mp-1111257
|
mp-1111257
|
K2LiLaCl6
|
# generated using pymatgen
data_K2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53488885
_cell_length_b 7.53488885
_cell_length_c 7.53488885
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiLaCl6
_chemical_formula_sum 'K2 Li1 La1 Cl6'
_cell_volume 302.49315569
_cell_formula_units_Z 1
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
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
La La3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74106300 0.25893700 0.25893700 1
Cl Cl5 1 0.25893700 0.25893700 0.74106300 1
Cl Cl6 1 0.25893700 0.74106300 0.74106300 1
Cl Cl7 1 0.25893700 0.74106300 0.25893700 1
Cl Cl8 1 0.74106300 0.25893700 0.74106300 1
Cl Cl9 1 0.74106300 0.74106300 0.25893700 1
|
# generated using pymatgen
data_K2LiLaCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.65594200
_cell_length_b 10.65594200
_cell_length_c 10.65594200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiLaCl6
_chemical_formula_sum 'K8 Li4 La4 Cl24'
_cell_volume 1209.97262367
_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
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
La La12 1 0.00000000 0.00000000 0.00000000 1.0
La La13 1 0.00000000 0.50000000 0.50000000 1.0
La La14 1 0.50000000 0.00000000 0.50000000 1.0
La La15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25893700 0.00000000 1.0
Cl Cl17 1 0.75893700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74106300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75893700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24106300 1.0
Cl Cl21 1 0.74106300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75893700 0.50000000 1.0
Cl Cl23 1 0.75893700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24106300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25893700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74106300 1.0
Cl Cl27 1 0.74106300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25893700 0.50000000 1.0
Cl Cl29 1 0.25893700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74106300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25893700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74106300 1.0
Cl Cl33 1 0.24106300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75893700 0.00000000 1.0
Cl Cl35 1 0.25893700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24106300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75893700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24106300 1.0
Cl Cl39 1 0.24106300 0.50000000 0.00000000 1.0
|
[
[
2.1751350529307047,
1.5380527459238624,
3.7674444250000008
],
[
6.525405158792114,
4.614158237771584,
11.302333274999999
],
[
4.3502701058614095,
3.0761054918477235,
7.53488885
],
[
0,
0,
0
],
[
3.30158094333214,
4.559175928210299,
5.7185059391524495
],
[
2.2528917808028712,
1.5930350554851478,
7.534888849999999
],
[
5.398959268390678,
1.5930350554851478,
9.351271760847547
],
[
3.30158094333214,
4.559175928210299,
9.351271760847549
],
[
5.398959268390678,
1.5930350554851478,
5.718505939152448
],
[
6.447648430919947,
4.559175928210299,
7.534888849999999
]
] |
[
[
6.525405158792115,
0,
3.767444424999999
],
[
2.175135052930703,
6.152210983695444,
3.7674444250000003
],
[
0,
0,
7.534888849999998
]
] |
[
19,
19,
3,
57,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.435983
| 4.554
| 0.071886
| 225
| 225
|
[
"Cl",
"K",
"La",
"Li"
] |
mp-1213089
|
mp-1213089
|
CsSb4F13
|
# generated using pymatgen
data_CsSb4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93045594
_cell_length_b 7.93045594
_cell_length_c 7.93045594
_cell_angle_alpha 101.25314016
_cell_angle_beta 101.25314016
_cell_angle_gamma 127.56867079
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb4F13
_chemical_formula_sum 'Cs1 Sb4 F13'
_cell_volume 354.66660399
_cell_formula_units_Z 1
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
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1
Sb Sb1 1 0.27276900 0.00294400 0.27571200 1
Sb Sb2 1 0.72723100 0.99705600 0.72428800 1
Sb Sb3 1 0.99705600 0.27276900 0.26982500 1
Sb Sb4 1 0.00294400 0.72723100 0.73017500 1
F F5 1 0.11534800 0.43078700 0.54613600 1
F F6 1 0.88465200 0.56921300 0.45386400 1
F F7 1 0.56921300 0.11534800 0.68456100 1
F F8 1 0.43078700 0.88465200 0.31543900 1
F F9 1 0.00000000 0.00000000 0.00000000 1
F F10 1 0.31824500 0.41617600 0.31725600 1
F F11 1 0.68175500 0.58382400 0.68274400 1
F F12 1 0.09892000 0.00098900 0.68274400 1
F F13 1 0.00098900 0.31824500 0.90206900 1
F F14 1 0.90108000 0.99901100 0.31725600 1
F F15 1 0.99901100 0.68175500 0.09793100 1
F F16 1 0.41617600 0.09892000 0.09793100 1
F F17 1 0.58382400 0.90108000 0.90206900 1
|
# generated using pymatgen
data_CsSb4F13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.06171999
_cell_length_b 10.06171999
_cell_length_c 7.00657600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsSb4F13
_chemical_formula_sum 'Cs2 Sb8 F26'
_cell_volume 709.33320674
_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
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb2 1 0.00294350 0.27276850 0.00000000 1.0
Sb Sb3 1 0.99705650 0.72723150 0.00000000 1.0
Sb Sb4 1 0.77276850 0.49705650 0.50000000 1.0
Sb Sb5 1 0.22723150 0.50294350 0.50000000 1.0
Sb Sb6 1 0.50294350 0.77276850 0.50000000 1.0
Sb Sb7 1 0.49705650 0.22723150 0.50000000 1.0
Sb Sb8 1 0.27276850 0.99705650 0.00000000 1.0
Sb Sb9 1 0.72723150 0.00294350 0.00000000 1.0
F F10 1 0.93078750 0.61534850 0.50000000 1.0
F F11 1 0.06921250 0.38465150 0.50000000 1.0
F F12 1 0.11534850 0.56921250 0.00000000 1.0
F F13 1 0.88465150 0.43078750 0.00000000 1.0
F F14 1 0.00000000 0.00000000 0.00000000 1.0
F F15 1 0.70759350 0.60966250 0.29141750 1.0
F F16 1 0.29240650 0.39033750 0.70858250 1.0
F F17 1 0.29240650 0.39033750 0.29141750 1.0
F F18 1 0.10966250 0.79240650 0.79141750 1.0
F F19 1 0.70759350 0.60966250 0.70858250 1.0
F F20 1 0.89033750 0.20759350 0.20858250 1.0
F F21 1 0.89033750 0.20759350 0.79141750 1.0
F F22 1 0.10966250 0.79240650 0.20858250 1.0
F F23 1 0.43078750 0.11534850 0.00000000 1.0
F F24 1 0.56921250 0.88465150 0.00000000 1.0
F F25 1 0.61534850 0.06921250 0.50000000 1.0
F F26 1 0.38465150 0.93078750 0.50000000 1.0
F F27 1 0.50000000 0.50000000 0.50000000 1.0
F F28 1 0.20759350 0.10966250 0.79141750 1.0
F F29 1 0.79240650 0.89033750 0.20858250 1.0
F F30 1 0.79240650 0.89033750 0.79141750 1.0
F F31 1 0.60966250 0.29240650 0.29141750 1.0
F F32 1 0.20759350 0.10966250 0.20858250 1.0
F F33 1 0.39033750 0.70759350 0.70858250 1.0
F F34 1 0.39033750 0.70759350 0.29141750 1.0
F F35 1 0.60966250 0.29240650 0.70858250 1.0
|
[
[
3.142931487895633,
7.69790954160889e-16,
9.47803742706159
],
[
5.437824630084406,
1.9616110443854637,
4.817423621009688
],
[
3.990969833903862,
5.1530993939903205,
7.755776780323477
],
[
0.8665470694034854,
1.9197267440347456,
6.1706144759970325
],
[
8.562247394584782,
5.194983694341039,
6.402585925336132
],
[
7.2772629986346775,
3.8855994999727974,
9.012209832062299
],
[
2.1515314653535906,
3.2291109384029872,
3.5609905692708668
],
[
4.8593963762438195,
4.870453292404965,
5.992126287807657
],
[
4.569398087744448,
2.24425714597082,
6.581074113525507
],
[
0,
0,
0
],
[
1.6189114377846994,
2.2571845748373476,
7.950971493046416
],
[
7.809883026203568,
4.857525863538437,
4.6222289082867505
],
[
4.146262078708265,
4.857525863538436,
2.8182595962636654
],
[
5.451166374439287,
6.4179597304352045,
8.098629040804074
],
[
5.282532385280003,
2.257184574837349,
9.7549408050695
],
[
3.977628089548981,
0.6967507079405798,
4.474571360529093
],
[
0.314007142053678,
0.6967507079405789,
2.670602048506009
],
[
9.11478732193459,
6.417959730435205,
9.902598352827157
]
] |
[
[
6.285862975791266,
0,
3.095162974123181
],
[
3.1429314881970014,
7.114710438375783,
1.547581487209985
],
[
0,
0,
7.93045594
]
] |
[
55,
51,
51,
51,
51,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.684556
| 4.8426
| 0.070874
| 87
| 87
|
[
"Cs",
"F",
"Sb"
] |
mp-20338
|
mp-20338
|
CeAl3Ni2
|
# generated using pymatgen
data_CeAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27947075
_cell_length_b 5.27947075
_cell_length_c 4.04710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000935
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Ni2
_chemical_formula_sum 'Ce1 Al3 Ni2'
_cell_volume 97.69121622
_cell_formula_units_Z 1
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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.00000000 0.50000000 1
Al Al2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.50000000 0.50000000 1
Ni Ni4 1 0.66666700 0.33333300 0.00000000 1
Ni Ni5 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_CeAl3Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27947075
_cell_length_b 5.27947075
_cell_length_c 4.04710200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAl3Ni2
_chemical_formula_sum 'Ce1 Al3 Ni2'
_cell_volume 97.69122557
_cell_formula_units_Z 1
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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.50000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.66666667 0.33333333 0.00000000 1.0
Ni Ni5 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.0235510000000008,
2.2860776786314667,
1.319868060561113
],
[
2.0235510000000008,
2.2860776786314667,
-1.3198673144388868
],
[
2.0235510000000017,
4.572155357262933,
7.461222257809652e-7
],
[
4.047102000000001,
1.5240517857543119,
2.6397356237074088
],
[
4.047102000000001,
3.0481035715086224,
4.974148171636352e-7
]
] |
[
[
4.047102,
0,
2.4781352550614256e-16
],
[
1.750481088744803e-15,
4.572155357262933,
-2.639734628877774
],
[
0,
0,
5.27947075
]
] |
[
58,
13,
13,
13,
28,
28
] |
[
1,
1,
1
] | -0.608845
| 0
| 0
| 191
| 191
|
[
"Ce",
"Al",
"Ni"
] |
mp-1210929
|
mp-1210929
|
MnAg2SnSe4
|
# generated using pymatgen
data_MnAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06468000
_cell_length_b 7.48678300
_cell_length_c 8.39297000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAg2SnSe4
_chemical_formula_sum 'Mn2 Ag4 Sn2 Se8'
_cell_volume 443.91867061
_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
Mn Mn0 1 0.50401900 0.34388200 0.00000000 1
Mn Mn1 1 0.00401900 0.65611800 0.50000000 1
Ag Ag2 1 0.51611100 0.82630100 0.24904900 1
Ag Ag3 1 0.01611100 0.17369900 0.25095100 1
Ag Ag4 1 0.01611100 0.17369900 0.74904900 1
Ag Ag5 1 0.51611100 0.82630100 0.75095100 1
Sn Sn6 1 0.00123700 0.66162900 0.00000000 1
Sn Sn7 1 0.50123700 0.33837100 0.50000000 1
Se Se8 1 0.86209500 0.34203400 0.00000000 1
Se Se9 1 0.36209500 0.65796600 0.50000000 1
Se Se10 1 0.89181400 0.83256100 0.25506100 1
Se Se11 1 0.39181400 0.16743900 0.24493900 1
Se Se12 1 0.39181400 0.16743900 0.75506100 1
Se Se13 1 0.89181400 0.83256100 0.74493900 1
Se Se14 1 0.36929800 0.65456700 0.00000000 1
Se Se15 1 0.86929800 0.34543300 0.50000000 1
|
# generated using pymatgen
data_MnAg2SnSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06468000
_cell_length_b 7.48678300
_cell_length_c 8.39297000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAg2SnSe4
_chemical_formula_sum 'Mn2 Ag4 Sn2 Se8'
_cell_volume 443.91867061
_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
Mn Mn0 1 0.50401900 0.34388200 0.00000000 1.0
Mn Mn1 1 0.00401900 0.65611800 0.50000000 1.0
Ag Ag2 1 0.51611100 0.82630100 0.75095100 1.0
Ag Ag3 1 0.01611100 0.17369900 0.74904900 1.0
Ag Ag4 1 0.01611100 0.17369900 0.25095100 1.0
Ag Ag5 1 0.51611100 0.82630100 0.24904900 1.0
Sn Sn6 1 0.00123700 0.66162900 0.00000000 1.0
Sn Sn7 1 0.50123700 0.33837100 0.50000000 1.0
Se Se8 1 0.86209500 0.34203400 0.00000000 1.0
Se Se9 1 0.36209500 0.65796600 0.50000000 1.0
Se Se10 1 0.89181400 0.83256100 0.74493900 1.0
Se Se11 1 0.39181400 0.16743900 0.75506100 1.0
Se Se12 1 0.39181400 0.16743900 0.24493900 1.0
Se Se13 1 0.89181400 0.83256100 0.25506100 1.0
Se Se14 1 0.36929800 0.65456700 0.00000000 1.0
Se Se15 1 0.86929800 0.34543300 0.50000000 1.0
|
[
[
3.56073294892,
2.5745699116060003,
3.756789504971383e-16
],
[
0.0283929489199997,
4.912213088394,
4.196485
],
[
3.6461590594799995,
6.186336279682999,
2.0902607855300004
],
[
0.11381905947999992,
1.300446720317,
2.10622421447
],
[
0.11381905947999992,
1.300446720317,
6.28674578553
],
[
3.6461590594799995,
6.186336279682999,
6.302709214470001
],
[
0.008739009159999696,
4.953472749507,
3.03847837347145e-16
],
[
3.54107900916,
2.533310250493,
4.196485
],
[
6.0904253046,
2.560734336622,
5.297307481767643e-16
],
[
2.5580853045999996,
4.926048663378,
4.196485000000001
],
[
6.30038052952,
6.233203541263,
2.1407193211700006
],
[
2.76804052952,
1.253579458737,
2.0557656788300003
],
[
2.76804052952,
1.253579458737,
6.33720432117
],
[
6.30038052952,
6.233203541263,
6.252250678830001
],
[
2.6089721946399997,
4.900601087961,
4.598287441749899e-16
],
[
6.14131219464,
2.5861819120389997,
4.196485000000001
]
] |
[
[
7.06468,
0,
4.3258688745001616e-16
],
[
-4.584332418430409e-16,
7.486783,
4.584332418430409e-16
],
[
0,
0,
8.39297
]
] |
[
25,
25,
47,
47,
47,
47,
50,
50,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.530879
| 0
| 0
| 31
| 31
|
[
"Ag",
"Mn",
"Se",
"Sn"
] |
mp-1224856
|
mp-1224856
|
Ga2Ag2SeS3
|
# generated using pymatgen
data_Ga2Ag2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83337000
_cell_length_b 5.87611509
_cell_length_c 6.75300673
_cell_angle_alpha 64.82328088
_cell_angle_beta 64.41123239
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Ag2SeS3
_chemical_formula_sum 'Ga2 Ag2 Se1 S3'
_cell_volume 184.09003197
_cell_formula_units_Z 1
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 0.75873100 0.26027100 0.49399300 1
Ga Ga1 1 0.50272500 0.48972900 0.00600700 1
Ag Ag2 1 0.24341700 0.74513100 0.49103200 1
Ag Ag3 1 0.98444900 0.00486900 0.00896800 1
Se Se4 1 0.40611200 0.87500000 0.75000000 1
S S5 1 0.62727500 0.58656600 0.24934600 1
S S6 1 0.12662000 0.16343400 0.25065400 1
S S7 1 0.84067100 0.37500000 0.75000000 1
|
# generated using pymatgen
data_Ga2Ag2SeS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18130606
_cell_length_b 5.83337000
_cell_length_c 5.87611509
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.14306482
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Ag2SeS3
_chemical_formula_sum 'Ga4 Ag4 Se2 S6'
_cell_volume 368.18006382
_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 0.87199650 0.38072750 0.11472900 1.0
Ga Ga1 1 0.62800350 0.88072750 0.88527100 1.0
Ga Ga2 1 0.37199650 0.88072750 0.11472900 1.0
Ga Ga3 1 0.12800350 0.38072750 0.88527100 1.0
Ag Ag4 1 0.87051600 0.86393300 0.62986900 1.0
Ag Ag5 1 0.62948400 0.36393300 0.37013100 1.0
Ag Ag6 1 0.37051600 0.36393300 0.62986900 1.0
Ag Ag7 1 0.12948400 0.86393300 0.37013100 1.0
Se Se8 1 0.00000000 0.15611200 0.50000000 1.0
Se Se9 1 0.50000000 0.65611200 0.50000000 1.0
S S10 1 0.74967300 0.12694800 0.78843400 1.0
S S11 1 0.75032700 0.62694800 0.21156600 1.0
S S12 1 0.00000000 0.59067100 0.00000000 1.0
S S13 1 0.24967300 0.62694800 0.78843400 1.0
S S14 1 0.25032700 0.12694800 0.21156600 1.0
S S15 1 0.50000000 0.09067100 0.00000000 1.0
|
[
[
3.620013773233873,
1.3485674418296292,
0.8837007262960249
],
[
1.9984193677588231,
2.5374804904110815,
4.25049089863504
],
[
0.5051352595156058,
3.860819709064604,
0.905358686660204
],
[
0.028805973816704692,
0.0252282231761067,
6.663689477765069
],
[
3.3924268559873196,
4.533722587614163,
-2.6252084696775944
],
[
-0.05304640888566301,
3.039231455230273,
3.2920420407017135
],
[
3.080651526041299,
0.8468164770104377,
3.0828427884097596
],
[
1.7046610665488051,
1.9430239661203554,
-0.28045951871496805
]
] |
[
[
5.261216158421774,
0,
-2.5194860768144043
],
[
-1.1970860862981871,
5.1813972429876145,
-2.499767201816471
],
[
0,
0,
6.753007593210292
]
] |
[
31,
31,
47,
47,
34,
16,
16,
16
] |
[
1,
1,
1
] | -0.738429
| 0.7837
| 0.004469
| 5
| 5
|
[
"Ag",
"Ga",
"S",
"Se"
] |
mp-757032
|
mp-757032
|
Cs3ErO3
|
# generated using pymatgen
data_Cs3ErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59831074
_cell_length_b 7.59831074
_cell_length_c 7.63076953
_cell_angle_alpha 83.97567282
_cell_angle_beta 83.97567282
_cell_angle_gamma 116.33012335
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ErO3
_chemical_formula_sum 'Cs6 Er2 O6'
_cell_volume 386.95629521
_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
Cs Cs0 1 0.79104400 0.20895600 0.50000000 1
Cs Cs1 1 0.73820200 0.26179800 0.00000000 1
Cs Cs2 1 0.64079900 0.64079900 0.65019300 1
Cs Cs3 1 0.35920100 0.35920100 0.34980700 1
Cs Cs4 1 0.26179800 0.73820200 0.00000000 1
Cs Cs5 1 0.20895600 0.79104400 0.50000000 1
Er Er6 1 0.82930500 0.82930500 0.14846800 1
Er Er7 1 0.17069500 0.17069500 0.85153200 1
O O8 1 0.83555000 0.56752400 0.26449500 1
O O9 1 0.90087800 0.90087800 0.85800400 1
O O10 1 0.43247600 0.16445000 0.73550500 1
O O11 1 0.56752400 0.83555000 0.26449500 1
O O12 1 0.09912200 0.09912200 0.14199600 1
O O13 1 0.16445000 0.43247600 0.73550500 1
|
# generated using pymatgen
data_Cs3ErO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01582200
_cell_length_b 12.91061200
_cell_length_c 7.63076953
_cell_angle_alpha 90.00000000
_cell_angle_beta 101.47664800
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3ErO3
_chemical_formula_sum 'Cs12 Er4 O12'
_cell_volume 773.91259039
_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
Cs Cs0 1 0.50000000 0.70895600 0.50000000 1.0
Cs Cs1 1 0.50000000 0.76179800 0.00000000 1.0
Cs Cs2 1 0.35920100 0.00000000 0.65019300 1.0
Cs Cs3 1 0.64079900 0.00000000 0.34980700 1.0
Cs Cs4 1 0.50000000 0.23820200 0.00000000 1.0
Cs Cs5 1 0.50000000 0.29104400 0.50000000 1.0
Cs Cs6 1 0.00000000 0.20895600 0.50000000 1.0
Cs Cs7 1 0.00000000 0.26179800 0.00000000 1.0
Cs Cs8 1 0.85920100 0.50000000 0.65019300 1.0
Cs Cs9 1 0.14079900 0.50000000 0.34980700 1.0
Cs Cs10 1 0.00000000 0.73820200 0.00000000 1.0
Cs Cs11 1 0.00000000 0.79104400 0.50000000 1.0
Er Er12 1 0.17069500 0.00000000 0.14846800 1.0
Er Er13 1 0.82930500 0.00000000 0.85153200 1.0
Er Er14 1 0.67069500 0.50000000 0.14846800 1.0
Er Er15 1 0.32930500 0.50000000 0.85153200 1.0
O O16 1 0.29846300 0.86598700 0.26449500 1.0
O O17 1 0.09912200 0.00000000 0.85800400 1.0
O O18 1 0.70153700 0.86598700 0.73550500 1.0
O O19 1 0.29846300 0.13401300 0.26449500 1.0
O O20 1 0.90087800 0.00000000 0.14199600 1.0
O O21 1 0.70153700 0.13401300 0.73550500 1.0
O O22 1 0.79846300 0.36598700 0.26449500 1.0
O O23 1 0.59912200 0.50000000 0.85800400 1.0
O O24 1 0.20153700 0.36598700 0.73550500 1.0
O O25 1 0.79846300 0.63401300 0.26449500 1.0
O O26 1 0.40087800 0.50000000 0.14199600 1.0
O O27 1 0.20153700 0.63401300 0.73550500 1.0
|
[
[
-1.1683881190745882,
5.308627363448695,
3.0179366027465058
],
[
-0.5855728369993862,
4.954009305364245,
6.833321367746506
],
[
1.4667262137196782,
2.41056661523017,
4.388584578360056
],
[
2.61657593109528,
4.300346258704396,
1.647288627132956
],
[
4.668874981814345,
1.7569035685703207,
6.833321367746506
],
[
5.251690263889548,
1.4022855104858714,
3.0179366027465058
],
[
0.6969992596091894,
1.1455192730162602,
0.8606842624683194
],
[
3.3863028852057697,
5.565393600918305,
5.175188943024692
],
[
-0.2593676824926525,
2.902308756067725,
1.5422828451360207
],
[
0.4047450751983487,
0.6651991058901423,
6.389141466340338
],
[
1.386505246226493,
5.607303251816027,
4.4935903603569916
],
[
2.6967968985884663,
1.1036096221185392,
1.5422828451360207
],
[
3.678557069616611,
6.045713768044424,
-0.3532682608473267
],
[
4.342669827307612,
3.80860411786684,
4.4935903603569916
]
] |
[
[
7.556348491839024,
0,
-0.7974481622534944
],
[
-3.473046347024064,
6.710912873934566,
-0.7974481622534944
],
[
0,
0,
7.63076953
]
] |
[
55,
55,
55,
55,
55,
55,
68,
68,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.214675
| 2.2302
| 0.009106
| 12
| 12
|
[
"Cs",
"Er",
"O"
] |
mp-1177300
|
mp-1177300
|
Li4VCr3O8
|
# generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95589517
_cell_length_b 5.95589517
_cell_length_c 5.14389560
_cell_angle_alpha 73.25351333
_cell_angle_beta 73.25351333
_cell_angle_gamma 60.13744345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li4 V1 Cr3 O8'
_cell_volume 149.21204717
_cell_formula_units_Z 1
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
Li Li0 1 0.75079000 0.75079000 0.49789300 1
Li Li1 1 0.24921000 0.24921000 0.50210700 1
Li Li2 1 0.24796200 0.75203800 0.50000000 1
Li Li3 1 0.75203800 0.24796200 0.50000000 1
V V4 1 0.50000000 0.50000000 0.00000000 1
Cr Cr5 1 0.00000000 0.50000000 0.00000000 1
Cr Cr6 1 0.50000000 0.00000000 0.00000000 1
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.62999600 0.62999600 0.22569100 1
O O9 1 0.87198400 0.36889100 0.77465600 1
O O10 1 0.12964600 0.12964600 0.22428900 1
O O11 1 0.36889100 0.87198400 0.77465600 1
O O12 1 0.12801600 0.63110900 0.22534400 1
O O13 1 0.37000400 0.37000400 0.77430900 1
O O14 1 0.63110900 0.12801600 0.22534400 1
O O15 1 0.87035400 0.87035400 0.77571100 1
|
# generated using pymatgen
data_Li4VCr3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.30876200
_cell_length_b 5.96826400
_cell_length_c 5.14389560
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.44752451
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4VCr3O8
_chemical_formula_sum 'Li8 V2 Cr6 O16'
_cell_volume 298.42409398
_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
Li Li0 1 0.75079000 0.00000000 0.50210700 1.0
Li Li1 1 0.24921000 0.00000000 0.49789300 1.0
Li Li2 1 0.50000000 0.25203800 0.50000000 1.0
Li Li3 1 0.50000000 0.74796200 0.50000000 1.0
Li Li4 1 0.25079000 0.50000000 0.50210700 1.0
Li Li5 1 0.74921000 0.50000000 0.49789300 1.0
Li Li6 1 0.00000000 0.75203800 0.50000000 1.0
Li Li7 1 0.00000000 0.24796200 0.50000000 1.0
V V8 1 0.50000000 0.00000000 0.00000000 1.0
V V9 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr10 1 0.25000000 0.25000000 0.00000000 1.0
Cr Cr11 1 0.25000000 0.75000000 0.00000000 1.0
Cr Cr12 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr13 1 0.75000000 0.75000000 0.00000000 1.0
Cr Cr14 1 0.75000000 0.25000000 0.00000000 1.0
Cr Cr15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.62999600 0.00000000 0.77430900 1.0
O O17 1 0.62043750 0.74845350 0.22534400 1.0
O O18 1 0.12964600 0.00000000 0.77571100 1.0
O O19 1 0.62043750 0.25154650 0.22534400 1.0
O O20 1 0.37956250 0.25154650 0.77465600 1.0
O O21 1 0.37000400 0.00000000 0.22569100 1.0
O O22 1 0.37956250 0.74845350 0.77465600 1.0
O O23 1 0.87035400 0.00000000 0.22428900 1.0
O O24 1 0.12999600 0.50000000 0.77430900 1.0
O O25 1 0.12043750 0.24845350 0.22534400 1.0
O O26 1 0.62964600 0.50000000 0.77571100 1.0
O O27 1 0.12043750 0.75154650 0.22534400 1.0
O O28 1 0.87956250 0.75154650 0.77465600 1.0
O O29 1 0.87000400 0.50000000 0.22569100 1.0
O O30 1 0.87956250 0.24845350 0.77465600 1.0
O O31 1 0.37035400 0.50000000 0.22428900 1.0
|
[
[
2.697483445794527,
1.2675088494988245,
2.967514943392501
],
[
3.1280415413893814,
3.8185986481891674,
7.4360956152313
],
[
2.6859819816659667,
1.2611613873417098,
5.955481884728217
],
[
3.1395430055179423,
3.8249461103462816,
4.448128673895582
],
[
0.44989349210434126,
2.5430537488439957,
4.46073054122117
],
[
0.44989349210434115,
2.5430537488439957,
1.48278295622117
],
[
4.925738002975227,
0,
4.460097061181459
],
[
0,
0,
0
],
[
4.1469680506508935,
1.8818801185745475,
4.448617965100585
],
[
1.6778491683594061,
3.20988821675837,
2.9680387050789268
],
[
4.60408235287988,
4.426714005042734,
8.914548991266216
],
[
1.2251726351129075,
0.651103137424026,
4.472452422251383
],
[
4.147675818824503,
1.8762192809296208,
7.435571853544872
],
[
1.6785569365330149,
3.2042273791134437,
5.954992593523214
],
[
4.600352352071001,
4.4350043602639655,
5.9311581363724155
],
[
1.2214426343040288,
0.6593934926452575,
1.4890615673575824
]
] |
[
[
4.925738002975227,
0,
1.4821494761814593
],
[
0.8997869842086822,
5.086107497687991,
2.96556591244234
],
[
0,
0,
5.95589517
]
] |
[
3,
3,
3,
3,
23,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.414916
| 1.9407
| 0.014996
| 12
| 12
|
[
"Cr",
"Li",
"O",
"V"
] |
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