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-29798
|
mp-29798
|
TlBrO3
|
# generated using pymatgen
data_TlBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63004024
_cell_length_b 4.63004024
_cell_length_c 4.63004077
_cell_angle_alpha 84.61646081
_cell_angle_beta 84.61646081
_cell_angle_gamma 84.61646376
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBrO3
_chemical_formula_sum 'Tl1 Br1 O3'
_cell_volume 98.01915838
_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 0.00445100 0.00445100 0.00445100 1
Br Br1 1 0.50181600 0.50181600 0.50181600 1
O O2 1 0.43630300 0.86712700 0.43630300 1
O O3 1 0.86712700 0.43630300 0.43630300 1
O O4 1 0.43630300 0.43630300 0.86712700 1
|
# generated using pymatgen
data_TlBrO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.23313409
_cell_length_b 6.23313409
_cell_length_c 8.73954149
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlBrO3
_chemical_formula_sum 'Tl3 Br3 O9'
_cell_volume 294.05747225
_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
Tl Tl0 1 0.33333333 0.66666667 0.67111767 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00445100 1.0
Tl Tl2 1 0.66666667 0.33333333 0.33778433 1.0
Br Br3 1 0.33333333 0.66666667 0.16848267 1.0
Br Br4 1 0.00000000 0.00000000 0.50181600 1.0
Br Br5 1 0.66666667 0.33333333 0.83514933 1.0
O O6 1 0.18972533 0.81027467 0.24657767 1.0
O O7 1 0.62054933 0.81027467 0.24657767 1.0
O O8 1 0.18972533 0.37945067 0.24657767 1.0
O O9 1 0.85639200 0.14360800 0.57991100 1.0
O O10 1 0.28721600 0.14360800 0.57991100 1.0
O O11 1 0.85639200 0.71278400 0.57991100 1.0
O O12 1 0.52305867 0.47694133 0.91324433 1.0
O O13 1 0.95388267 0.47694133 0.91324433 1.0
O O14 1 0.52305867 0.04611733 0.91324433 1.0
|
[
[
4.982727987186593,
4.572186705982624,
5.474367369255101
],
[
2.4934135432495697,
2.2879740343601846,
2.7394354607206504
],
[
0.8353728407236403,
2.5888509049803545,
2.9125307784533607
],
[
2.6509636771519904,
0.610236326071373,
2.9125307784533607
],
[
2.821306453216388,
2.5888509049803545,
1.1049484590232002
]
] |
[
[
4.609616949131774,
0,
0.43440097409689077
],
[
0.3953883164921111,
4.5926284954157195,
0.43440097409689077
],
[
0,
0,
4.63004077
]
] |
[
81,
35,
8,
8,
8
] |
[
1,
1,
1
] | -0.644047
| 3.659
| 0.007288
| 160
| 160
|
[
"Br",
"O",
"Tl"
] |
mp-867792
|
mp-867792
|
ReIr3
|
# generated using pymatgen
data_ReIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53935462
_cell_length_b 5.53935462
_cell_length_c 4.39832500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000740
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReIr3
_chemical_formula_sum 'Re2 Ir6'
_cell_volume 116.87893722
_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
Re Re0 1 0.33333300 0.66666700 0.75000000 1
Re Re1 1 0.66666700 0.33333300 0.25000000 1
Ir Ir2 1 0.16742600 0.33485200 0.25000000 1
Ir Ir3 1 0.66514800 0.83257400 0.25000000 1
Ir Ir4 1 0.16742600 0.83257400 0.25000000 1
Ir Ir5 1 0.83257400 0.66514800 0.75000000 1
Ir Ir6 1 0.33485200 0.16742600 0.75000000 1
Ir Ir7 1 0.83257400 0.16742600 0.75000000 1
|
# generated using pymatgen
data_ReIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53935462
_cell_length_b 5.53935462
_cell_length_c 4.39832500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReIr3
_chemical_formula_sum 'Re2 Ir6'
_cell_volume 116.87894595
_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
Re Re0 1 0.33333333 0.66666667 0.75000000 1.0
Re Re1 1 0.66666667 0.33333333 0.25000000 1.0
Ir Ir2 1 0.16742600 0.33485200 0.25000000 1.0
Ir Ir3 1 0.66514800 0.83257400 0.25000000 1.0
Ir Ir4 1 0.16742600 0.83257400 0.25000000 1.0
Ir Ir5 1 0.83257400 0.66514800 0.75000000 1.0
Ir Ir6 1 0.33485200 0.16742600 0.75000000 1.0
Ir Ir7 1 0.83257400 0.16742600 0.75000000 1.0
|
[
[
1.0995812500000013,
3.198147642516496,
4.1305474223319956e-7
],
[
3.2987437500000003,
1.599073821258248,
2.7696775165273717
],
[
3.298743750000001,
3.9940418629807932,
-1.3785288142398615
],
[
3.2987437500000003,
1.6063592015879007,
2.0746831057902386e-7
],
[
3.298743750000001,
3.994041862980793,
1.3785298459357793
],
[
1.0995812500000002,
0.80317960079395,
4.148206743821975
],
[
1.0995812500000013,
3.1908622621868434,
2.769677722113803
],
[
1.0995812500000002,
0.8031796007939495,
1.391148083646335
]
] |
[
[
4.398325,
0,
2.693197316429891e-16
],
[
1.8366491938028504e-15,
4.7972214637747435,
-2.7696766904178864
],
[
0,
0,
5.53935462
]
] |
[
75,
75,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.152275
| 0
| 0
| 194
| 194
|
[
"Re",
"Ir"
] |
mp-1219822
|
mp-1219822
|
Ni7Sn8
|
# generated using pymatgen
data_Ni7Sn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08843300
_cell_length_b 5.25806693
_cell_length_c 12.46215900
_cell_angle_alpha 79.13053099
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni7Sn8
_chemical_formula_sum 'Ni7 Sn8'
_cell_volume 263.09585831
_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
Ni Ni0 1 0.50000000 0.37226700 0.29101300 1
Ni Ni1 1 0.00000000 0.87341900 0.78567600 1
Ni Ni2 1 0.00000000 0.12658100 0.21432400 1
Ni Ni3 1 0.50000000 0.62773300 0.70898700 1
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1
Sn Sn7 1 0.50000000 0.85760700 0.33183000 1
Sn Sn8 1 0.00000000 0.35350000 0.81671100 1
Sn Sn9 1 0.00000000 0.64650000 0.18328900 1
Sn Sn10 1 0.50000000 0.14239300 0.66817000 1
Sn Sn11 1 0.50000000 0.22069800 0.07961300 1
Sn Sn12 1 0.00000000 0.74249600 0.56966100 1
Sn Sn13 1 0.00000000 0.25750400 0.43033900 1
Sn Sn14 1 0.50000000 0.77930200 0.92038700 1
|
# generated using pymatgen
data_Ni7Sn8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25806693
_cell_length_b 4.08843300
_cell_length_c 12.46215900
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.86946901
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni7Sn8
_chemical_formula_sum 'Ni7 Sn8'
_cell_volume 263.09585839
_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
Ni Ni0 1 0.37226700 0.50000000 0.70898700 1.0
Ni Ni1 1 0.87341900 0.00000000 0.21432400 1.0
Ni Ni2 1 0.12658100 0.00000000 0.78567600 1.0
Ni Ni3 1 0.62773300 0.50000000 0.29101300 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Sn Sn7 1 0.85760700 0.50000000 0.66817000 1.0
Sn Sn8 1 0.35350000 0.00000000 0.18328900 1.0
Sn Sn9 1 0.64650000 0.00000000 0.81671100 1.0
Sn Sn10 1 0.14239300 0.50000000 0.33183000 1.0
Sn Sn11 1 0.22069800 0.50000000 0.92038700 1.0
Sn Sn12 1 0.74249600 0.00000000 0.43033900 1.0
Sn Sn13 1 0.25750400 0.00000000 0.56966100 1.0
Sn Sn14 1 0.77930200 0.50000000 0.07961300 1.0
|
[
[
2.0442165,
3.2414460575174613,
3.004237278698415
],
[
-4.002332973784409e-17,
0.6536305776605945,
9.665711001291712
],
[
-2.761641686848584e-16,
4.510103139568644,
1.804922942086147
],
[
2.0442165,
1.9222876597117768,
8.466396664679447
],
[
0,
0,
0
],
[
2.0442165,
2.581866858614619,
5.73531697168893
],
[
-1.5809374921135126e-16,
2.581866858614619,
11.96639647168893
],
[
2.0442165,
0.7352795351974223,
3.9941319935824042
],
[
-2.0441521773027718e-16,
3.338353848188703,
9.536961389942785
],
[
-1.1177228069242532e-16,
1.8253798690405358,
1.9336725534350734
],
[
2.0442164999999997,
4.428454182031816,
7.476501949795456
],
[
2.0442164999999997,
4.02410801330418,
0.21945240479125358
],
[
4.088433,
1.3296820871213975,
6.843884289918573
],
[
4.088433,
3.8340516301078407,
4.626749653459289
],
[
2.0442165,
1.1396257039250581,
11.251181538586605
]
] |
[
[
4.088433,
0,
2.5034431934892056e-16
],
[
-3.161874984227025e-16,
5.163733717229238,
-0.9915250566221395
],
[
0,
0,
12.462159
]
] |
[
28,
28,
28,
28,
28,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.227433
| 0
| 0.004871
| 10
| 10
|
[
"Ni",
"Sn"
] |
mp-1208973
|
mp-1208973
|
Sc2Ga8Ni
|
# generated using pymatgen
data_Sc2Ga8Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19053500
_cell_length_b 4.19053500
_cell_length_c 10.59538100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ga8Ni
_chemical_formula_sum 'Sc2 Ga8 Ni1'
_cell_volume 186.06107368
_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
Sc Sc0 1 0.00000000 0.00000000 0.31193100 1
Sc Sc1 1 0.00000000 0.00000000 0.68806900 1
Ga Ga2 1 0.00000000 0.50000000 0.12536200 1
Ga Ga3 1 0.00000000 0.50000000 0.87463800 1
Ga Ga4 1 0.50000000 0.00000000 0.12536200 1
Ga Ga5 1 0.50000000 0.00000000 0.87463800 1
Ga Ga6 1 0.00000000 0.50000000 0.50000000 1
Ga Ga7 1 0.50000000 0.00000000 0.50000000 1
Ga Ga8 1 0.50000000 0.50000000 0.30438800 1
Ga Ga9 1 0.50000000 0.50000000 0.69561200 1
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2Ga8Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19053500
_cell_length_b 4.19053500
_cell_length_c 10.59538100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Ga8Ni
_chemical_formula_sum 'Sc2 Ga8 Ni1'
_cell_volume 186.06107368
_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
Sc Sc0 1 0.00000000 0.00000000 0.31193100 1.0
Sc Sc1 1 0.00000000 0.00000000 0.68806900 1.0
Ga Ga2 1 0.00000000 0.50000000 0.12536200 1.0
Ga Ga3 1 0.00000000 0.50000000 0.87463800 1.0
Ga Ga4 1 0.50000000 0.00000000 0.12536200 1.0
Ga Ga5 1 0.50000000 0.00000000 0.87463800 1.0
Ga Ga6 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga8 1 0.50000000 0.50000000 0.30438800 1.0
Ga Ga9 1 0.50000000 0.50000000 0.69561200 1.0
Ni Ni10 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
3.305027790711
],
[
0,
0,
7.290353209289
],
[
-1.2829813186162383e-16,
2.0952675,
1.3282581529220001
],
[
-1.2829813186162383e-16,
2.0952675,
9.267122847078
],
[
2.0952675,
0,
1.3282581529220001
],
[
2.0952675,
0,
9.267122847078
],
[
-1.2829813186162383e-16,
2.0952675,
5.2976905
],
[
2.0952675,
0,
5.2976905
],
[
2.0952675,
2.0952675,
3.225106831828
],
[
2.0952675,
2.0952675,
7.370274168172
],
[
0,
0,
0
]
] |
[
[
4.190535,
0,
2.5659626372324766e-16
],
[
-2.5659626372324766e-16,
4.190535,
2.5659626372324766e-16
],
[
0,
0,
10.595381
]
] |
[
21,
21,
31,
31,
31,
31,
31,
31,
31,
31,
28
] |
[
1,
1,
1
] | -0.466084
| 0
| 0.002655
| 123
| 123
|
[
"Ga",
"Ni",
"Sc"
] |
mp-1040450
|
mp-1040450
|
Li5P(S2Cl)2
|
# generated using pymatgen
data_Li5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05015523
_cell_length_b 6.05015523
_cell_length_c 7.21209000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.28661440
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5P(S2Cl)2
_chemical_formula_sum 'Li5 P1 S4 Cl2'
_cell_volume 227.96241658
_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 0.91732800 0.30227200 0.24525400 1
Li Li1 1 0.30227200 0.91732800 0.75474600 1
Li Li2 1 0.91732800 0.30227200 0.75474600 1
Li Li3 1 0.30227200 0.91732800 0.24525400 1
Li Li4 1 0.62499300 0.62499300 0.50000000 1
P P5 1 0.56118600 0.56118600 0.00000000 1
S S6 1 0.60236600 0.92190600 0.00000000 1
S S7 1 0.92190600 0.60236600 0.00000000 1
S S8 1 0.36290300 0.36290300 0.23354500 1
S S9 1 0.36290300 0.36290300 0.76645500 1
Cl Cl10 1 0.03589200 0.68246400 0.50000000 1
Cl Cl11 1 0.68246400 0.03589200 0.50000000 1
|
# generated using pymatgen
data_Li5P(S2Cl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02392600
_cell_length_b 10.49427600
_cell_length_c 7.21209000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5P(S2Cl)2
_chemical_formula_sum 'Li10 P2 S8 Cl4'
_cell_volume 455.92483321
_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 0.89020000 0.19247200 0.24525400 1.0
Li Li1 1 0.39020000 0.30752800 0.75474600 1.0
Li Li2 1 0.89020000 0.19247200 0.75474600 1.0
Li Li3 1 0.39020000 0.30752800 0.24525400 1.0
Li Li4 1 0.37500700 0.00000000 0.50000000 1.0
Li Li5 1 0.39020000 0.69247200 0.24525400 1.0
Li Li6 1 0.89020000 0.80752800 0.75474600 1.0
Li Li7 1 0.39020000 0.69247200 0.75474600 1.0
Li Li8 1 0.89020000 0.80752800 0.24525400 1.0
Li Li9 1 0.87500700 0.50000000 0.50000000 1.0
P P10 1 0.43881400 0.00000000 0.00000000 1.0
P P11 1 0.93881400 0.50000000 0.00000000 1.0
S S12 1 0.23786400 0.15977000 0.00000000 1.0
S S13 1 0.73786400 0.34023000 0.00000000 1.0
S S14 1 0.63709700 0.00000000 0.23354500 1.0
S S15 1 0.63709700 0.00000000 0.76645500 1.0
S S16 1 0.73786400 0.65977000 0.00000000 1.0
S S17 1 0.23786400 0.84023000 0.00000000 1.0
S S18 1 0.13709700 0.50000000 0.23354500 1.0
S S19 1 0.13709700 0.50000000 0.76645500 1.0
Cl Cl20 1 0.64082200 0.32328600 0.50000000 1.0
Cl Cl21 1 0.14082200 0.17671400 0.50000000 1.0
Cl Cl22 1 0.14082200 0.82328600 0.50000000 1.0
Cl Cl23 1 0.64082200 0.67671400 0.50000000 1.0
|
[
[
-0.6614270748711331,
2.01985429029885,
5.4432960791400005
],
[
2.350535925452794,
3.2272837097709037,
1.768793920860002
],
[
-0.6614270748711331,
2.01985429029885,
1.7687939208600008
],
[
2.350535925452794,
3.2272837097709037,
5.443296079140001
],
[
-0.7529485825989762,
5.2471380000697545,
3.606045000000001
],
[
-0.368579936275638,
5.2471380000697545,
7.212090000000001
],
[
1.4328751342181034,
1.6766704765422893,
7.212090000000001
],
[
-1.579087866105825,
3.570467523527464,
7.21209
],
[
0.8258621829108209,
5.2471380000697545,
5.527742440950002
],
[
0.8258621829108209,
5.2471380000697545,
1.6843475590500023
],
[
3.8602643075871623,
3.3926525109811014,
3.6060450000000017
],
[
0.8483013072632349,
1.8544854890886528,
3.606045000000001
]
] |
[
[
6.023926000647858,
0,
1.7064393536611734e-15
],
[
-3.0119630003239286,
5.247138000069755,
3.704651618382059e-16
],
[
0,
0,
7.21209
]
] |
[
3,
3,
3,
3,
3,
15,
16,
16,
16,
16,
17,
17
] |
[
1,
1,
1
] | -1.485602
| 2.7793
| 0.018932
| 38
| 38
|
[
"Cl",
"Li",
"P",
"S"
] |
mp-1208362
|
mp-1208362
|
TbNiSn4
|
# generated using pymatgen
data_TbNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.36594541
_cell_length_b 14.36594541
_cell_length_c 4.52590100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 162.26277905
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiSn4
_chemical_formula_sum 'Tb2 Ni2 Sn8'
_cell_volume 284.56227561
_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
Tb Tb0 1 0.80662700 0.19337300 0.50000000 1
Tb Tb1 1 0.19337300 0.80662700 0.50000000 1
Ni Ni2 1 0.55137300 0.44862700 0.00000000 1
Ni Ni3 1 0.44862700 0.55137300 0.00000000 1
Sn Sn4 1 0.60874500 0.39125500 0.50000000 1
Sn Sn5 1 0.39125500 0.60874500 0.50000000 1
Sn Sn6 1 0.71400400 0.28599600 0.00000000 1
Sn Sn7 1 0.28599600 0.71400400 0.00000000 1
Sn Sn8 1 0.89053700 0.10946300 0.00000000 1
Sn Sn9 1 0.10946300 0.89053700 0.00000000 1
Sn Sn10 1 0.00000000 0.00000000 0.00000000 1
Sn Sn11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbNiSn4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42957000
_cell_length_b 28.38838600
_cell_length_c 4.52590100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbNiSn4
_chemical_formula_sum 'Tb4 Ni4 Sn16'
_cell_volume 569.12455124
_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 0.50000000 0.69337300 0.50000000 1.0
Tb Tb1 1 0.00000000 0.80662700 0.50000000 1.0
Tb Tb2 1 0.00000000 0.19337300 0.50000000 1.0
Tb Tb3 1 0.50000000 0.30662700 0.50000000 1.0
Ni Ni4 1 0.50000000 0.94862700 0.00000000 1.0
Ni Ni5 1 0.00000000 0.55137300 0.00000000 1.0
Ni Ni6 1 0.00000000 0.44862700 0.00000000 1.0
Ni Ni7 1 0.50000000 0.05137300 0.00000000 1.0
Sn Sn8 1 0.50000000 0.89125500 0.50000000 1.0
Sn Sn9 1 0.00000000 0.60874500 0.50000000 1.0
Sn Sn10 1 0.50000000 0.78599600 0.00000000 1.0
Sn Sn11 1 0.00000000 0.71400400 0.00000000 1.0
Sn Sn12 1 0.50000000 0.60946300 0.00000000 1.0
Sn Sn13 1 0.00000000 0.89053700 0.00000000 1.0
Sn Sn14 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn15 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn16 1 0.00000000 0.39125500 0.50000000 1.0
Sn Sn17 1 0.50000000 0.10874500 0.50000000 1.0
Sn Sn18 1 0.00000000 0.28599600 0.00000000 1.0
Sn Sn19 1 0.50000000 0.21400400 0.00000000 1.0
Sn Sn20 1 0.00000000 0.10946300 0.00000000 1.0
Sn Sn21 1 0.50000000 0.39053700 0.00000000 1.0
Sn Sn22 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn23 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
3.530293543469661,
2.2629505,
8.259125601988565
],
[
0.8463186248183603,
2.2629505,
5.4239169489755055
],
[
2.41314578106547,
4.6761205851543205e-32,
1.099509229000642
],
[
1.9634663872225493,
4.6761205851543205e-32,
12.583533321963428
],
[
2.664240774384491,
2.2629505,
2.7087357662970724
],
[
1.71237139390353,
2.2629505,
10.974306784666998
],
[
3.1249185946063207,
4.525901,
5.66114419008019
],
[
1.2516935736817005,
1.5833327959531456e-31,
8.021898360883881
],
[
3.8975350705107106,
4.525901,
10.612716181793061
],
[
0.47907709777731367,
4.525901,
3.070326369171011
],
[
0,
0,
0
],
[
2.1883060841440107,
2.2629505,
14.024493980482035
]
] |
[
[
4.37661216828802,
0,
-0.68290285903593
],
[
1.732772290304218e-15,
4.525901,
2.7713150864539024e-16
],
[
0,
0,
14.36594541
]
] |
[
65,
65,
28,
28,
50,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.357508
| 0
| 0.03624
| 65
| 65
|
[
"Ni",
"Sn",
"Tb"
] |
mp-864965
|
mp-864965
|
Mg2RhAu
|
# generated using pymatgen
data_Mg2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52653275
_cell_length_b 4.52653275
_cell_length_c 4.52653275
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2RhAu
_chemical_formula_sum 'Mg2 Rh1 Au1'
_cell_volume 65.58159905
_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
Mg Mg0 1 0.25000000 0.25000000 0.25000000 1
Mg Mg1 1 0.75000000 0.75000000 0.75000000 1
Rh Rh2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg2RhAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.40148401
_cell_length_b 6.40148401
_cell_length_c 6.40148401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2RhAu
_chemical_formula_sum 'Mg8 Rh4 Au4'
_cell_volume 262.32639689
_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
Mg Mg0 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh10 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh11 1 0.50000000 0.50000000 0.00000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.920092352562235,
2.7719238853742825,
6.789799125
],
[
1.3066974508540778,
0.9239746284580935,
2.2632663749999997
],
[
0,
0,
0
],
[
2.613394901708157,
1.8479492569161877,
4.526532749999999
]
] |
[
[
3.9200923525622353,
0,
2.2632663750000006
],
[
1.3066974508540776,
3.695898513832377,
2.263266375
],
[
0,
0,
4.526532749999999
]
] |
[
12,
12,
45,
79
] |
[
1,
1,
1
] | -0.551982
| 0
| 0
| 225
| 225
|
[
"Mg",
"Rh",
"Au"
] |
mp-756087
|
mp-756087
|
MnV3O8
|
# generated using pymatgen
data_MnV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30997718
_cell_length_b 6.30997718
_cell_length_c 6.63740217
_cell_angle_alpha 74.10229866
_cell_angle_beta 74.10229866
_cell_angle_gamma 35.12703536
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV3O8
_chemical_formula_sum 'Mn1 V3 O8'
_cell_volume 145.64925353
_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 0.29218000 0.29218000 0.30766000 1
V V1 1 0.59763100 0.59763100 0.29629200 1
V V2 1 0.39835700 0.39835700 0.71957400 1
V V3 1 0.69984500 0.69984500 0.72229400 1
O O4 1 0.86763100 0.86763100 0.68966000 1
O O5 1 0.75693700 0.75693700 0.35660000 1
O O6 1 0.64012600 0.64012600 0.98883100 1
O O7 1 0.55409300 0.55409300 0.63084800 1
O O8 1 0.44633700 0.44633700 0.35531400 1
O O9 1 0.37027300 0.37027300 0.97753800 1
O O10 1 0.24121400 0.24121400 0.66390600 1
O O11 1 0.13537500 0.13537500 0.29148400 1
|
# generated using pymatgen
data_MnV3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.03165000
_cell_length_b 3.80823400
_cell_length_c 6.63740217
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.69723920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV3O8
_chemical_formula_sum 'Mn2 V6 O16'
_cell_volume 291.29850745
_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 0.20782000 0.50000000 0.30766000 1.0
Mn Mn1 1 0.70782000 0.00000000 0.30766000 1.0
V V2 1 0.40236900 0.00000000 0.29629200 1.0
V V3 1 0.10164300 0.50000000 0.71957400 1.0
V V4 1 0.30015500 0.00000000 0.72229400 1.0
V V5 1 0.90236900 0.50000000 0.29629200 1.0
V V6 1 0.60164300 0.00000000 0.71957400 1.0
V V7 1 0.80015500 0.50000000 0.72229400 1.0
O O8 1 0.13236900 0.00000000 0.68966000 1.0
O O9 1 0.24306300 0.00000000 0.35660000 1.0
O O10 1 0.35987400 0.00000000 0.98883100 1.0
O O11 1 0.44590700 0.00000000 0.63084800 1.0
O O12 1 0.05366300 0.50000000 0.35531400 1.0
O O13 1 0.12972700 0.50000000 0.97753800 1.0
O O14 1 0.25878600 0.50000000 0.66390600 1.0
O O15 1 0.36462500 0.50000000 0.29148400 1.0
O O16 1 0.63236900 0.50000000 0.68966000 1.0
O O17 1 0.74306300 0.50000000 0.35660000 1.0
O O18 1 0.85987400 0.50000000 0.98883100 1.0
O O19 1 0.94590700 0.50000000 0.63084800 1.0
O O20 1 0.55366300 0.00000000 0.35531400 1.0
O O21 1 0.62972700 0.00000000 0.97753800 1.0
O O22 1 0.75878600 0.00000000 0.66390600 1.0
O O23 1 0.86462500 0.00000000 0.29148400 1.0
|
[
[
1.9041170008347807,
2.3949907510774486,
1.323657279911886
],
[
-1.1711871544159216e-15,
4.637041831971332,
0.575673487715687
],
[
1.904117000834781,
1.1713696704444472,
4.4247358082197845
],
[
-6.952884643288529e-16,
3.4590917567589807,
3.7565601782257456
],
[
-3.210281621069528e-16,
1.5254668979374963,
4.119968898007957
],
[
-6.319785163004208e-16,
2.8011434747817225,
1.526661417134847
],
[
-5.607559819673053e-16,
4.147314510409228,
5.319232865621947
],
[
-1.094858784601118e-15,
5.138789052260091,
2.645751180470008
],
[
1.9041170008347814,
0.6184312803150277,
2.1728561197435416
],
[
1.9041170008347807,
1.4950195609903965,
6.0398639996157515
],
[
1.9041170008347805,
2.982340855106961,
3.512022625815
],
[
1.9041170008347803,
4.202066704896617,
0.6742368046795467
]
] |
[
[
3.8082340016695624,
0,
2.331870790274373e-16
],
[
-1.9041170008347825,
5.762175803766358,
-1.7284329508957603
],
[
0,
0,
6.63740217
]
] |
[
25,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.312741
| 0
| 0.056595
| 8
| 8
|
[
"Mn",
"O",
"V"
] |
mp-769002
|
mp-769002
|
Li2BiO3
|
# generated using pymatgen
data_Li2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.53121565
_cell_length_b 5.53121565
_cell_length_c 5.66549313
_cell_angle_alpha 79.53381752
_cell_angle_beta 79.53381752
_cell_angle_gamma 119.29266676
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2BiO3
_chemical_formula_sum 'Li4 Bi2 O6'
_cell_volume 141.06358660
_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 0.74327900 0.25480000 0.49430800 1
Li Li1 1 0.43495700 0.58742200 0.49619200 1
Li Li2 1 0.58742200 0.43495700 0.99619200 1
Li Li3 1 0.25480000 0.74327900 0.99430800 1
Bi Bi4 1 0.09969900 0.91889300 0.48948700 1
Bi Bi5 1 0.91889300 0.09969900 0.98948700 1
O O6 1 0.68782700 0.84475200 0.74063500 1
O O7 1 0.84475200 0.68782700 0.24063500 1
O O8 1 0.01069900 0.51136100 0.74256300 1
O O9 1 0.33091200 0.17780000 0.73461500 1
O O10 1 0.51136100 0.01069900 0.24256300 1
O O11 1 0.17780000 0.33091200 0.23461500 1
|
# generated using pymatgen
data_Li2BiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59024600
_cell_length_b 9.54602200
_cell_length_c 5.66549313
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.06789091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2BiO3
_chemical_formula_sum 'Li8 Bi4 O12'
_cell_volume 282.12717299
_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 0.50096050 0.75576050 0.49430800 1.0
Li Li1 1 0.48881050 0.07623250 0.49619200 1.0
Li Li2 1 0.48881050 0.92376750 0.99619200 1.0
Li Li3 1 0.50096050 0.24423950 0.99430800 1.0
Li Li4 1 0.00096050 0.25576050 0.49430800 1.0
Li Li5 1 0.98881050 0.57623250 0.49619200 1.0
Li Li6 1 0.98881050 0.42376750 0.99619200 1.0
Li Li7 1 0.00096050 0.74423950 0.99430800 1.0
Bi Bi8 1 0.49070400 0.40959700 0.48948700 1.0
Bi Bi9 1 0.49070400 0.59040300 0.98948700 1.0
Bi Bi10 1 0.99070400 0.90959700 0.48948700 1.0
Bi Bi11 1 0.99070400 0.09040300 0.98948700 1.0
O O12 1 0.23371050 0.07846250 0.74063500 1.0
O O13 1 0.23371050 0.92153750 0.24063500 1.0
O O14 1 0.73897000 0.25033100 0.74256300 1.0
O O15 1 0.74564400 0.92344400 0.73461500 1.0
O O16 1 0.73897000 0.74966900 0.24256300 1.0
O O17 1 0.74564400 0.07655600 0.23461500 1.0
O O18 1 0.73371050 0.57846250 0.74063500 1.0
O O19 1 0.73371050 0.42153750 0.24063500 1.0
O O20 1 0.23897000 0.75033100 0.74256300 1.0
O O21 1 0.24564400 0.42344400 0.73461500 1.0
O O22 1 0.23897000 0.24966900 0.24256300 1.0
O O23 1 0.24564400 0.57655600 0.23461500 1.0
|
[
[
-0.7927907709989878,
3.4112685204517086,
1.7937945983624335
],
[
1.8613614306633315,
1.88863975259115,
1.8288843909842263
],
[
0.584185044993924,
2.586571925122913,
4.661630955984226
],
[
3.2991243813009277,
1.1751801742336059,
4.626541163362433
],
[
4.658642377679192,
0.37127986565791266,
1.7870921811319307
],
[
-2.20362261482443,
4.121267391614592,
4.619838746131932
],
[
1.2419019680776944,
0.7106717864507341,
3.7264101256422224
],
[
-0.07263516714135103,
1.42902030036899,
0.8936635606422217
],
[
3.9455394311861274,
2.236820771021206,
2.721990171443289
],
[
1.2239513705753842,
3.7637479569449748,
2.663549111240126
],
[
-0.24843088070195812,
4.528678688340574,
-0.11075639355671064
],
[
2.5065475779843918,
3.062854041615664,
-0.1691974537598735
]
] |
[
[
5.439188924742555,
0,
-1.0047738092540297
],
[
-2.9376607500641723,
4.5776550193930605,
-1.0047738092540297
],
[
0,
0,
5.66549313
]
] |
[
3,
3,
3,
3,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.838528
| 0
| 0.031968
| 9
| 9
|
[
"Bi",
"Li",
"O"
] |
mp-980068
|
mp-980068
|
YbSmPd2
|
# generated using pymatgen
data_YbSmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99680118
_cell_length_b 4.99680118
_cell_length_c 4.99680118
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmPd2
_chemical_formula_sum 'Yb1 Sm1 Pd2'
_cell_volume 88.21881321
_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
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbSmPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.06654400
_cell_length_b 7.06654400
_cell_length_c 7.06654400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbSmPd2
_chemical_formula_sum 'Yb4 Sm4 Pd8'
_cell_volume 352.87525243
_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
Sm Sm4 1 0.00000000 0.50000000 0.00000000 1.0
Sm Sm5 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm6 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.88490450636004,
2.039935539522814,
4.99680118
],
[
4.327356759540059,
3.05990330928422,
7.49520177
],
[
1.44245225318002,
1.019967769761407,
2.498400590000001
]
] |
[
[
4.327356759540059,
0,
2.4984005900000006
],
[
1.4424522531800197,
4.079871079045626,
2.49840059
],
[
0,
0,
4.996801179999999
]
] |
[
70,
62,
46,
46
] |
[
1,
1,
1
] | -0.852445
| 0
| 0.005013
| 225
| 225
|
[
"Yb",
"Sm",
"Pd"
] |
mp-1183181
|
mp-1183181
|
AcPrMg2
|
# generated using pymatgen
data_AcPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66986926
_cell_length_b 5.66986926
_cell_length_c 5.66986926
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPrMg2
_chemical_formula_sum 'Ac1 Pr1 Mg2'
_cell_volume 128.88552224
_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
Ac Ac0 1 0.50000000 0.50000000 0.50000000 1
Pr Pr1 1 0.00000000 0.00000000 0.00000000 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_AcPrMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01840600
_cell_length_b 8.01840600
_cell_length_c 8.01840600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcPrMg2
_chemical_formula_sum 'Ac4 Pr4 Mg8'
_cell_volume 515.54208982
_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
Ac Ac0 1 0.00000000 0.50000000 0.00000000 1.0
Ac Ac1 1 0.00000000 0.00000000 0.50000000 1.0
Ac Ac2 1 0.50000000 0.50000000 0.50000000 1.0
Ac Ac3 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr4 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr5 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr6 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr7 1 0.50000000 0.50000000 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
|
[
[
3.273500543530984,
2.314714432548608,
5.6698692600000005
],
[
0,
0,
0
],
[
4.910250815296476,
3.472071648822912,
8.50480389
],
[
1.6367502717654925,
1.157357216274305,
2.8349346300000007
]
] |
[
[
4.910250815296476,
0,
2.8349346300000002
],
[
1.6367502717654923,
4.629428865097216,
2.8349346300000002
],
[
0,
0,
5.66986926
]
] |
[
89,
59,
12,
12
] |
[
1,
1,
1
] | -0.075992
| 0
| 0.017866
| 225
| 225
|
[
"Ac",
"Mg",
"Pr"
] |
mp-1232340
|
mp-1232340
|
Ba2CaCu2MoO8
|
# generated using pymatgen
data_Ba2CaCu2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93048200
_cell_length_b 3.93048200
_cell_length_c 12.42583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaCu2MoO8
_chemical_formula_sum 'Ba2 Ca1 Cu2 Mo1 O8'
_cell_volume 191.96288830
_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 0.78668200 1
Ba Ba1 1 0.50000000 0.50000000 0.21331800 1
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.37883600 1
Cu Cu4 1 0.00000000 0.00000000 0.62116400 1
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.50000000 0.00000000 0.62627800 1
O O7 1 0.00000000 0.50000000 0.62627800 1
O O8 1 0.50000000 0.00000000 0.37372200 1
O O9 1 0.00000000 0.50000000 0.37372200 1
O O10 1 0.00000000 0.50000000 0.00000000 1
O O11 1 0.50000000 0.00000000 0.00000000 1
O O12 1 0.00000000 0.00000000 0.15369500 1
O O13 1 0.00000000 0.00000000 0.84630500 1
|
# generated using pymatgen
data_Ba2CaCu2MoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93048200
_cell_length_b 3.93048200
_cell_length_c 12.42583700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaCu2MoO8
_chemical_formula_sum 'Ba2 Ca1 Cu2 Mo1 O8'
_cell_volume 191.96288830
_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 0.78668200 1.0
Ba Ba1 1 0.50000000 0.50000000 0.21331800 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu3 1 0.00000000 0.00000000 0.37883600 1.0
Cu Cu4 1 0.00000000 0.00000000 0.62116400 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
O O6 1 0.50000000 0.00000000 0.62627800 1.0
O O7 1 0.00000000 0.50000000 0.62627800 1.0
O O8 1 0.50000000 0.00000000 0.37372200 1.0
O O9 1 0.00000000 0.50000000 0.37372200 1.0
O O10 1 0.00000000 0.50000000 0.00000000 1.0
O O11 1 0.50000000 0.00000000 0.00000000 1.0
O O12 1 0.00000000 0.00000000 0.15369500 1.0
O O13 1 0.00000000 0.00000000 0.84630500 1.0
|
[
[
1.9652409999999998,
1.965241,
9.775182302834
],
[
1.9652409999999998,
1.965241,
2.6506546971660003
],
[
1.9652409999999998,
1.965241,
6.2129185
],
[
0,
0,
4.707354385732
],
[
0,
0,
7.718482614268001
],
[
0,
0,
0
],
[
1.965241,
0,
7.782028344686
],
[
-1.2033630501015717e-16,
1.965241,
7.782028344686
],
[
1.965241,
0,
4.643808655314
],
[
-1.2033630501015717e-16,
1.965241,
4.643808655314
],
[
-1.2033630501015717e-16,
1.965241,
1.2033630501015717e-16
],
[
1.965241,
0,
1.2033630501015717e-16
],
[
0,
0,
1.9097890177149999
],
[
0,
0,
10.516047982284999
]
] |
[
[
3.930482,
0,
2.4067261002031435e-16
],
[
-2.4067261002031435e-16,
3.930482,
2.4067261002031435e-16
],
[
0,
0,
12.425837
]
] |
[
56,
56,
20,
29,
29,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.276013
| 0
| 0.066309
| 123
| 123
|
[
"Ba",
"Ca",
"Cu",
"Mo",
"O"
] |
mp-27980
|
mp-27980
|
U(OF)2
|
# generated using pymatgen
data_U(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14428446
_cell_length_b 6.14428446
_cell_length_c 6.14428470
_cell_angle_alpha 40.42473957
_cell_angle_beta 40.42473957
_cell_angle_gamma 40.42473503
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(OF)2
_chemical_formula_sum 'U1 O2 F2'
_cell_volume 87.95470676
_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
O O1 1 0.10521100 0.10521100 0.10521100 1
O O2 1 0.89478900 0.89478900 0.89478900 1
F F3 1 0.33940800 0.33940800 0.33940800 1
F F4 1 0.66059200 0.66059200 0.66059200 1
|
# generated using pymatgen
data_U(OF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24571027
_cell_length_b 4.24571027
_cell_length_c 16.90242359
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(OF)2
_chemical_formula_sum 'U3 O6 F6'
_cell_volume 263.86410960
_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
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.66666667 0.33333333 0.33333333 1.0
U U2 1 0.33333333 0.66666667 0.66666667 1.0
O O3 1 0.33333333 0.66666667 0.77187767 1.0
O O4 1 0.00000000 0.00000000 0.89478900 1.0
O O5 1 0.00000000 0.00000000 0.10521100 1.0
O O6 1 0.66666667 0.33333333 0.22812233 1.0
O O7 1 0.66666667 0.33333333 0.43854433 1.0
O O8 1 0.33333333 0.66666667 0.56145567 1.0
F F9 1 0.66666667 0.33333333 0.67274133 1.0
F F10 1 0.66666667 0.33333333 0.99392533 1.0
F F11 1 0.33333333 0.66666667 0.00607467 1.0
F F12 1 0.33333333 0.66666667 0.32725867 1.0
F F13 1 0.00000000 0.00000000 0.33940800 1.0
F F14 1 0.00000000 0.00000000 0.66059200 1.0
|
[
[
0,
0,
0
],
[
0.6003701442688286,
0.3780088698020375,
4.513613008638214
],
[
5.105973719669624,
3.2148556576906917,
4.564464938772364
],
[
1.9367787581716225,
1.2194469635472525,
7.028064154144328
],
[
3.7695651057668305,
2.373417563945477,
2.050013793266248
]
] |
[
[
3.9842530428090956,
0,
1.4668966237052876
],
[
1.7220908211293575,
3.5928645274927296,
1.4668966237052876
],
[
0,
0,
6.1442847
]
] |
[
92,
8,
8,
9,
9
] |
[
1,
1,
1
] | -3.675915
| 2.1165
| 0
| 166
| 166
|
[
"F",
"O",
"U"
] |
mp-1184590
|
mp-1184590
|
Ho2MgTl
|
# generated using pymatgen
data_Ho2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32166866
_cell_length_b 5.32166866
_cell_length_c 5.32166866
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgTl
_chemical_formula_sum 'Ho2 Mg1 Tl1'
_cell_volume 106.56841237
_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 0.25000000 0.25000000 0.25000000 1
Ho Ho1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ho2MgTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.52597599
_cell_length_b 7.52597599
_cell_length_c 7.52597599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2MgTl
_chemical_formula_sum 'Ho8 Mg4 Tl4'
_cell_volume 426.27364834
_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 0.75000000 0.25000000 0.75000000 1.0
Ho Ho1 1 0.75000000 0.25000000 0.25000000 1.0
Ho Ho2 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho3 1 0.75000000 0.75000000 0.75000000 1.0
Ho Ho4 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho5 1 0.25000000 0.25000000 0.75000000 1.0
Ho Ho6 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.6087002500834915,
3.258843199290175,
7.982502990000001
],
[
1.536233416694499,
1.086281066430058,
2.660834330000002
],
[
3.0724668333889946,
2.172562132860117,
5.32166866
],
[
0,
0,
0
]
] |
[
[
4.608700250083492,
0,
2.6608343300000006
],
[
1.5362334166944966,
4.345124265720234,
2.6608343300000006
],
[
0,
0,
5.32166866
]
] |
[
67,
67,
12,
81
] |
[
1,
1,
1
] | -0.219655
| 0
| 0.014628
| 225
| 225
|
[
"Ho",
"Mg",
"Tl"
] |
mp-1290650
|
mp-1290650
|
V3(O2F)2
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67800200
_cell_length_b 7.71667500
_cell_length_c 5.62253490
_cell_angle_alpha 93.90033773
_cell_angle_beta 90.00184171
_cell_angle_gamma 89.99872353
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 202.49566336
_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
V V0 1 0.49641100 0.33218200 0.83795100 1
V V1 1 0.99641000 0.33448500 0.32867800 1
V V2 1 0.45065600 0.99389100 0.50592900 1
V V3 1 0.95071000 0.67277300 0.66070900 1
V V4 1 0.53016300 0.67080700 0.16027100 1
V V5 1 0.03009600 0.99580700 0.00639900 1
O O6 1 0.81114000 0.44302000 0.63575800 1
O O7 1 0.68699600 0.43685100 0.13202300 1
O O8 1 0.31111100 0.22363600 0.53085600 1
O O9 1 0.18706200 0.22980700 0.03466600 1
O O10 1 0.81200300 0.76897100 0.95480600 1
O O11 1 0.71458500 0.77603100 0.46898000 1
O O12 1 0.31198500 0.89765100 0.21199300 1
O O13 1 0.21454800 0.89070700 0.69766500 1
F F14 1 0.79451200 0.09346200 0.30799100 1
F F15 1 0.70348300 0.09325100 0.79482400 1
F F16 1 0.29454800 0.57327000 0.85870800 1
F F17 1 0.20358100 0.57339900 0.37179200 1
|
# generated using pymatgen
data_V3(O2F)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62253490
_cell_length_b 4.67800200
_cell_length_c 7.71667500
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.90033773
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3(O2F)2
_chemical_formula_sum 'V6 O8 F4'
_cell_volume 202.49566341
_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
V V0 1 0.25460150 0.50358900 0.49881600 1.0
V V1 1 0.74539850 0.00358900 0.50118400 1.0
V V2 1 0.92257950 0.54934400 0.16052500 1.0
V V3 1 0.07742050 0.04934400 0.83947500 1.0
V V4 1 0.57692150 0.46983700 0.83744100 1.0
V V5 1 0.42307850 0.96983700 0.16255900 1.0
O O6 1 0.05240850 0.18886000 0.60965400 1.0
O O7 1 0.54867350 0.31300400 0.60348500 1.0
O O8 1 0.94759150 0.68886000 0.39034600 1.0
O O9 1 0.45132650 0.81300400 0.39651500 1.0
O O10 1 0.37145650 0.18799700 0.93560500 1.0
O O11 1 0.88563050 0.28541500 0.94266500 1.0
O O12 1 0.62854350 0.68799700 0.06439500 1.0
O O13 1 0.11436950 0.78541500 0.05733500 1.0
F F14 1 0.72464150 0.20548800 0.26009600 1.0
F F15 1 0.21147450 0.29651700 0.25988500 1.0
F F16 1 0.27535850 0.70548800 0.73990400 1.0
F F17 1 0.78852550 0.79651700 0.74011500 1.0
|
[
[
2.3220673469261577,
4.700496541875355,
5.473758271629481
],
[
4.661151370112001,
1.8437233231901484,
5.261162482209141
],
[
2.1080825428898673,
2.838015009152631,
0.24058746030131503
],
[
4.447309499794576,
3.706255341524652,
2.777694417006157
],
[
2.4800759734841007,
0.8990421650703977,
2.6015160100858568
],
[
0.14078804618696722,
0.03589526997576272,
0.03480018826685454
],
[
3.7944050576217023,
3.5662923971325196,
4.541095649026246
],
[
3.213745925548619,
0.7405846582294311,
4.396058593899985
],
[
1.4552864612898082,
2.977843325246683,
6.193942872032773
],
[
0.875070440084165,
0.19445935755271015,
5.956567633400003
],
[
3.798387230175209,
5.355996115717793,
2.147857983866267
],
[
3.3427492954189573,
2.630749134744996,
1.9075835721141579
],
[
1.459429946349483,
1.189177366459115,
0.8708384766247248
],
[
1.0035358281422473,
3.9135604825192276,
1.1101791642220833
],
[
3.7166756850531755,
1.7276793397570174,
7.113167910078779
],
[
3.290758003718998,
4.458575099736783,
7.300995583151424
],
[
1.3777482548770406,
4.816933191177888,
3.621320111194783
],
[
0.9522882987239102,
2.0855718416672597,
3.4341124295108627
]
] |
[
[
4.678001998839069,
0,
-0.00010421935547635801
],
[
-0.00017220973486901,
5.6095124200285635,
0.38245141077933137
],
[
0,
0,
7.716675000000001
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.709119
| 1.0319
| 0.019661
| 4
| 4
|
[
"F",
"O",
"V"
] |
mp-1189753
|
mp-1189753
|
Sr5Ni2BiO10
|
# generated using pymatgen
data_Sr5Ni2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81936711
_cell_length_b 9.81936711
_cell_length_c 9.81936711
_cell_angle_alpha 148.41507142
_cell_angle_beta 148.41507142
_cell_angle_gamma 45.27300862
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ni2BiO10
_chemical_formula_sum 'Sr5 Ni2 Bi1 O10'
_cell_volume 258.89535541
_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
Sr Sr1 1 0.34946500 0.84946500 0.50000000 1
Sr Sr2 1 0.84946500 0.34946500 0.50000000 1
Sr Sr3 1 0.65053500 0.15053500 0.50000000 1
Sr Sr4 1 0.15053500 0.65053500 0.50000000 1
Ni Ni5 1 0.24379200 0.24379200 0.00000000 1
Ni Ni6 1 0.75620800 0.75620800 0.00000000 1
Bi Bi7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.00000000 0.00000000 0.50000000 1
O O9 1 0.50000000 0.50000000 0.50000000 1
O O10 1 0.00000000 0.50000000 0.00000000 1
O O11 1 0.50000000 0.00000000 0.00000000 1
O O12 1 0.86739700 0.86739700 0.00000000 1
O O13 1 0.13260300 0.13260300 0.00000000 1
O O14 1 0.37854100 0.37854100 0.00000000 1
O O15 1 0.62145900 0.62145900 0.00000000 1
O O16 1 0.00000000 0.50000000 0.50000000 1
O O17 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Sr5Ni2BiO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34475400
_cell_length_b 5.34475400
_cell_length_c 18.12586801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr5Ni2BiO10
_chemical_formula_sum 'Sr10 Ni4 Bi2 O20'
_cell_volume 517.79071171
_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 0.00000000 0.50000000 0.65053500 1.0
Sr Sr2 1 0.50000000 0.00000000 0.65053500 1.0
Sr Sr3 1 0.50000000 0.00000000 0.84946500 1.0
Sr Sr4 1 0.00000000 0.50000000 0.84946500 1.0
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1.0
Sr Sr6 1 0.50000000 0.00000000 0.15053500 1.0
Sr Sr7 1 0.00000000 0.50000000 0.15053500 1.0
Sr Sr8 1 0.00000000 0.50000000 0.34946500 1.0
Sr Sr9 1 0.50000000 0.00000000 0.34946500 1.0
Ni Ni10 1 0.00000000 0.00000000 0.75620800 1.0
Ni Ni11 1 0.50000000 0.50000000 0.74379200 1.0
Ni Ni12 1 0.50000000 0.50000000 0.25620800 1.0
Ni Ni13 1 0.00000000 0.00000000 0.24379200 1.0
Bi Bi14 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi15 1 0.00000000 0.00000000 0.50000000 1.0
O O16 1 0.75000000 0.75000000 0.75000000 1.0
O O17 1 0.25000000 0.25000000 0.75000000 1.0
O O18 1 0.75000000 0.25000000 0.75000000 1.0
O O19 1 0.25000000 0.75000000 0.75000000 1.0
O O20 1 0.50000000 0.50000000 0.63260300 1.0
O O21 1 0.00000000 0.00000000 0.86739700 1.0
O O22 1 0.00000000 0.00000000 0.62145900 1.0
O O23 1 0.50000000 0.50000000 0.87854100 1.0
O O24 1 0.00000000 0.50000000 0.00000000 1.0
O O25 1 0.50000000 0.00000000 0.00000000 1.0
O O26 1 0.25000000 0.25000000 0.25000000 1.0
O O27 1 0.75000000 0.75000000 0.25000000 1.0
O O28 1 0.25000000 0.75000000 0.25000000 1.0
O O29 1 0.75000000 0.25000000 0.25000000 1.0
O O30 1 0.00000000 0.00000000 0.13260300 1.0
O O31 1 0.50000000 0.50000000 0.36739700 1.0
O O32 1 0.50000000 0.50000000 0.12145900 1.0
O O33 1 0.00000000 0.00000000 0.37854100 1.0
O O34 1 0.50000000 0.00000000 0.50000000 1.0
O O35 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4478302107324335,
4.354806857732634,
5.119093235822255
],
[
4.225036196369578,
1.7915424161531497,
5.119093236465695
],
[
3.283777478708994,
0.7717220254263353,
1.7910848171880542
],
[
0.50657149307185,
3.33498646700582,
1.7910848165446138
],
[
1.1535281018243042,
1.2498067294830915,
4.078529274380609
],
[
3.5780795876171223,
3.8767221536758787,
2.8316487786296998
],
[
2.3658038447207135,
2.563264441579485,
-1.4545945284948454
],
[
-0.20570107045821523,
2.563264441579485,
4.182386290430857
],
[
2.5715049151789287,
7.684105400142644e-17,
4.182386291074297
],
[
4.731607689441427,
5.12652888315897,
2.0004944980103088
],
[
2.3658038447207135,
2.563264441579485,
3.4550890265051546
],
[
4.104182314998426,
4.446735773665441,
4.691790175759653
],
[
0.6274253744430015,
0.6797931094935289,
2.218387877250656
],
[
1.7911075063688475,
1.9406013699598799,
6.332818755551085
],
[
2.9405001830725803,
3.1859275131990903,
0.5773592974592237
],
[
4.937308759899642,
2.563264441579485,
7.637475317579453
],
[
2.5715049151789287,
2.110162085328354e-17,
-0.7272972639257024
]
] |
[
[
5.143009830357857,
0,
-1.4545945278514048
],
[
-0.41140214091643046,
5.12652888315897,
-1.4545945291382858
],
[
0,
0,
9.81936711
]
] |
[
38,
38,
38,
38,
38,
28,
28,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.259298
| 0
| 0.058742
| 139
| 139
|
[
"Bi",
"Ni",
"O",
"Sr"
] |
mp-1208877
|
mp-1208877
|
Sr2EuTa(CuO4)2
|
# generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94372200
_cell_length_b 3.94372200
_cell_length_c 11.78166100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuTa(CuO4)2
_chemical_formula_sum 'Sr2 Eu1 Ta1 Cu2 O8'
_cell_volume 183.23950449
_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 0.50000000 0.50000000 0.20023200 1
Sr Sr1 1 0.50000000 0.50000000 0.79976800 1
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.35571100 1
Cu Cu5 1 0.00000000 0.00000000 0.64428900 1
O O6 1 0.00000000 0.00000000 0.16836900 1
O O7 1 0.00000000 0.00000000 0.83163100 1
O O8 1 0.00000000 0.50000000 0.00000000 1
O O9 1 0.50000000 0.00000000 0.00000000 1
O O10 1 0.00000000 0.50000000 0.36741100 1
O O11 1 0.00000000 0.50000000 0.63258900 1
O O12 1 0.50000000 0.00000000 0.36741100 1
O O13 1 0.50000000 0.00000000 0.63258900 1
|
# generated using pymatgen
data_Sr2EuTa(CuO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94372200
_cell_length_b 3.94372200
_cell_length_c 11.78166100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2EuTa(CuO4)2
_chemical_formula_sum 'Sr2 Eu1 Ta1 Cu2 O8'
_cell_volume 183.23950449
_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 0.50000000 0.50000000 0.20023200 1.0
Sr Sr1 1 0.50000000 0.50000000 0.79976800 1.0
Eu Eu2 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.35571100 1.0
Cu Cu5 1 0.00000000 0.00000000 0.64428900 1.0
O O6 1 0.00000000 0.00000000 0.16836900 1.0
O O7 1 0.00000000 0.00000000 0.83163100 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.50000000 0.00000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.36741100 1.0
O O11 1 0.00000000 0.50000000 0.63258900 1.0
O O12 1 0.50000000 0.00000000 0.36741100 1.0
O O13 1 0.50000000 0.00000000 0.63258900 1.0
|
[
[
1.9718609999999999,
1.971861,
2.359065545352
],
[
1.9718609999999999,
1.971861,
9.422595454648
],
[
1.9718609999999999,
1.971861,
5.8908305
],
[
0,
0,
0
],
[
0,
0,
4.190866415971
],
[
0,
0,
7.590794584029
],
[
0,
0,
1.9836664809089999
],
[
0,
0,
9.797994519091
],
[
-1.2074166310067497e-16,
1.971861,
1.2074166310067497e-16
],
[
1.971861,
0,
1.2074166310067497e-16
],
[
-1.2074166310067497e-16,
1.971861,
4.3287118496709995
],
[
-1.2074166310067497e-16,
1.971861,
7.452949150328999
],
[
1.971861,
0,
4.3287118496709995
],
[
1.971861,
0,
7.452949150328999
]
] |
[
[
3.943722,
0,
2.4148332620134994e-16
],
[
-2.4148332620134994e-16,
3.943722,
2.4148332620134994e-16
],
[
0,
0,
11.781661
]
] |
[
38,
38,
63,
73,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.654352
| 0
| 0.029111
| 123
| 123
|
[
"Cu",
"Eu",
"O",
"Sr",
"Ta"
] |
mp-1246931
|
mp-1246931
|
Lu3Mg2VS8
|
# generated using pymatgen
data_Lu3Mg2VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69517278
_cell_length_b 7.59919327
_cell_length_c 7.70927793
_cell_angle_alpha 59.66925525
_cell_angle_beta 59.92335695
_cell_angle_gamma 59.56077911
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Mg2VS8
_chemical_formula_sum 'Lu3 Mg2 V1 S8'
_cell_volume 316.72529108
_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
Lu Lu0 1 0.50001000 0.50001700 0.49998500 1
Lu Lu1 1 0.49998600 0.50000000 0.00000200 1
Lu Lu2 1 0.00000800 0.49999000 0.50000400 1
Mg Mg3 1 0.87540200 0.87397900 0.87524800 1
Mg Mg4 1 0.12458900 0.12603600 0.12474600 1
V V5 1 0.50000900 0.99999400 0.50000800 1
S S6 1 0.73290600 0.76166900 0.73263100 1
S S7 1 0.26775700 0.23756800 0.72697100 1
S S8 1 0.25552100 0.73329300 0.25550600 1
S S9 1 0.72703200 0.23780400 0.26771000 1
S S10 1 0.74446300 0.26671700 0.74449000 1
S S11 1 0.27296500 0.76218300 0.73229200 1
S S12 1 0.26709300 0.23831900 0.26737500 1
S S13 1 0.73226300 0.76242600 0.27303300 1
|
# generated using pymatgen
data_Lu3Mg2VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70129428
_cell_length_b 7.70129428
_cell_length_c 18.50884315
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Mg2VS8
_chemical_formula_sum 'Lu9 Mg6 V3 S24'
_cell_volume 950.68653778
_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
Lu Lu0 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu1 1 0.83333333 0.16666667 0.16666667 1.0
Lu Lu2 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.16666667 0.33333333 0.83333333 1.0
Lu Lu4 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu5 1 0.66666667 0.83333333 0.83333333 1.0
Lu Lu6 1 0.83333333 0.66666667 0.16666667 1.0
Lu Lu7 1 0.16666667 0.83333333 0.83333333 1.0
Lu Lu8 1 0.33333333 0.16666667 0.16666667 1.0
Mg Mg9 1 0.66666667 0.33333333 0.70866067 1.0
Mg Mg10 1 0.33333333 0.66666667 0.29133933 1.0
Mg Mg11 1 0.33333333 0.66666667 0.04199400 1.0
Mg Mg12 1 0.00000000 0.00000000 0.62467267 1.0
Mg Mg13 1 0.00000000 0.00000000 0.37532733 1.0
Mg Mg14 1 0.66666667 0.33333333 0.95800600 1.0
V V15 1 0.33333333 0.66666667 0.66666667 1.0
V V16 1 1.00000000 1.00000000 0.00000000 1.0
V V17 1 0.66666667 0.33333333 0.33333333 1.0
S S18 1 0.48665167 0.97330333 0.74609733 1.0
S S19 1 0.18001500 0.81998500 0.58723600 1.0
S S20 1 0.33333333 0.66666667 0.42222267 1.0
S S21 1 0.63997000 0.81998500 0.58723600 1.0
S S22 1 0.66666667 0.33333333 0.57777733 1.0
S S23 1 0.36003000 0.18001500 0.41276400 1.0
S S24 1 0.51334833 0.02669667 0.25390267 1.0
S S25 1 0.81998500 0.18001500 0.41276400 1.0
S S26 1 0.15331833 0.30663667 0.07943067 1.0
S S27 1 0.84668167 0.15331833 0.92056933 1.0
S S28 1 0.00000000 0.00000000 0.75555600 1.0
S S29 1 0.30663667 0.15331833 0.92056933 1.0
S S30 1 0.33333333 0.66666667 0.91111067 1.0
S S31 1 0.02669667 0.51334833 0.74609733 1.0
S S32 1 0.18001500 0.36003000 0.58723600 1.0
S S33 1 0.48665167 0.51334833 0.74609733 1.0
S S34 1 0.81998500 0.63997000 0.41276400 1.0
S S35 1 0.51334833 0.48665167 0.25390267 1.0
S S36 1 0.66666667 0.33333333 0.08888933 1.0
S S37 1 0.97330333 0.48665167 0.25390267 1.0
S S38 1 0.00000000 0.00000000 0.24444400 1.0
S S39 1 0.69336333 0.84668167 0.07943067 1.0
S S40 1 0.84668167 0.69336333 0.92056933 1.0
S S41 1 0.15331833 0.84668167 0.07943067 1.0
|
[
[
4.400305524766717,
3.1368248527900318,
7.5129158021034845
],
[
5.486507732284358,
6.273423859610965,
13.16987489749423
],
[
6.628452291220786,
0.000012546998283562124,
7.519628011838627
],
[
2.182711151867227,
3.9186094953188815,
3.722265434081932
],
[
6.618039991622182,
2.3548896462817828,
11.30340226084016
],
[
3.3142147250106415,
0.00006900849055889518,
5.6639210625096075
],
[
2.2639675568756434,
1.425376645966522,
3.8678476771696886
],
[
5.358264606531767,
1.4573087565972682,
5.656137889187407
],
[
5.46548936317789,
1.5327413102758747,
9.336941920548036
],
[
2.314502868936688,
1.458877131382669,
7.450482064299743
],
[
3.335286457913222,
4.740695096333376,
5.688699544792612
],
[
6.486178092879704,
4.814534181230014,
7.575050662902931
],
[
6.536715353272383,
4.848078581140152,
11.157673044533423
],
[
3.4423334098585903,
4.816303307987945,
9.369412566914924
]
] |
[
[
6.628500974847561,
0,
3.7114121010396968
],
[
2.1721905121330742,
6.273499141600664,
3.6976391460157485
],
[
0,
0,
7.616537345933661
]
] |
[
71,
71,
71,
12,
12,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.925181
| 0
| 0.058591
| 166
| 166
|
[
"Lu",
"Mg",
"S",
"V"
] |
mp-1174304
|
mp-1174304
|
Li6Mn3CoO10
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18838487
_cell_length_b 12.18838487
_cell_length_c 5.16084920
_cell_angle_alpha 87.76391943
_cell_angle_beta 87.76391943
_cell_angle_gamma 13.54452550
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li6 Mn3 Co1 O10'
_cell_volume 179.41825456
_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 0.50415000 0.50415000 0.50260200 1
Li Li1 1 0.10000600 0.10000600 0.30062100 1
Li Li2 1 0.69672000 0.69672000 0.09350400 1
Li Li3 1 0.29874100 0.29874100 0.90662500 1
Li Li4 1 0.89976300 0.89976300 0.69849500 1
Li Li5 1 0.60107900 0.60107900 0.79881500 1
Mn Mn6 1 0.00407300 0.00407300 0.97744400 1
Mn Mn7 1 0.19692200 0.19692200 0.61561600 1
Mn Mn8 1 0.39950400 0.39950400 0.19597500 1
Co Co9 1 0.79891400 0.79891400 0.41419000 1
O O10 1 0.45598400 0.45598400 0.85186100 1
O O11 1 0.04602700 0.04602700 0.67830900 1
O O12 1 0.65588800 0.65588800 0.45725800 1
O O13 1 0.25352200 0.25352200 0.29096800 1
O O14 1 0.85271700 0.85271700 0.06268200 1
O O15 1 0.54472100 0.54472100 0.13567000 1
O O16 1 0.15532500 0.15532500 0.91706000 1
O O17 1 0.74472500 0.74472500 0.74053000 1
O O18 1 0.34337000 0.34337000 0.54689700 1
O O19 1 0.94784900 0.94784900 0.31487800 1
|
# generated using pymatgen
data_Li6Mn3CoO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 24.20668599
_cell_length_b 2.87458800
_cell_length_c 5.16084920
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.25180004
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Mn3CoO10
_chemical_formula_sum 'Li12 Mn6 Co2 O20'
_cell_volume 358.83650920
_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 0.99585000 0.50000000 0.50260200 1.0
Li Li1 1 0.89999400 0.00000000 0.30062100 1.0
Li Li2 1 0.80328000 0.50000000 0.09350400 1.0
Li Li3 1 0.70125900 0.00000000 0.90662500 1.0
Li Li4 1 0.60023700 0.50000000 0.69849500 1.0
Li Li5 1 0.89892100 0.50000000 0.79881500 1.0
Li Li6 1 0.49585000 0.00000000 0.50260200 1.0
Li Li7 1 0.39999400 0.50000000 0.30062100 1.0
Li Li8 1 0.30328000 0.00000000 0.09350400 1.0
Li Li9 1 0.20125900 0.50000000 0.90662500 1.0
Li Li10 1 0.10023700 0.00000000 0.69849500 1.0
Li Li11 1 0.39892100 0.00000000 0.79881500 1.0
Mn Mn12 1 0.99592700 0.00000000 0.97744400 1.0
Mn Mn13 1 0.80307800 0.00000000 0.61561600 1.0
Mn Mn14 1 0.60049600 0.00000000 0.19597500 1.0
Mn Mn15 1 0.49592700 0.50000000 0.97744400 1.0
Mn Mn16 1 0.30307800 0.50000000 0.61561600 1.0
Mn Mn17 1 0.10049600 0.50000000 0.19597500 1.0
Co Co18 1 0.70108600 0.50000000 0.41419000 1.0
Co Co19 1 0.20108600 0.00000000 0.41419000 1.0
O O20 1 0.54401600 0.00000000 0.85186100 1.0
O O21 1 0.95397300 0.00000000 0.67830900 1.0
O O22 1 0.84411200 0.50000000 0.45725800 1.0
O O23 1 0.74647800 0.00000000 0.29096800 1.0
O O24 1 0.64728300 0.50000000 0.06268200 1.0
O O25 1 0.95527900 0.50000000 0.13567000 1.0
O O26 1 0.84467500 0.00000000 0.91706000 1.0
O O27 1 0.75527500 0.50000000 0.74053000 1.0
O O28 1 0.65663000 0.00000000 0.54689700 1.0
O O29 1 0.55215100 0.50000000 0.31487800 1.0
O O30 1 0.04401600 0.50000000 0.85186100 1.0
O O31 1 0.45397300 0.50000000 0.67830900 1.0
O O32 1 0.34411200 0.00000000 0.45725800 1.0
O O33 1 0.24647800 0.50000000 0.29096800 1.0
O O34 1 0.14728300 0.00000000 0.06268200 1.0
O O35 1 0.45527900 0.00000000 0.13567000 1.0
O O36 1 0.34467500 0.50000000 0.91706000 1.0
O O37 1 0.25527500 0.00000000 0.74053000 1.0
O O38 1 0.15663000 0.50000000 0.54689700 1.0
O O39 1 0.05215100 0.00000000 0.31487800 1.0
|
[
[
1.40340105885585,
2.5918501622974492,
11.817933132620192
],
[
2.5618724748976804,
1.5502616138416114,
9.384947579473936
],
[
0.8634863451068523,
0.48218741185960395,
7.27135256383724
],
[
1.9800864517270655,
4.675341827913388,
4.485771911950392
],
[
0.26942722451695383,
3.602043722695009,
2.2688260802971625
],
[
1.1196311601352988,
4.119380319608034,
9.4283284882686
],
[
2.819532018244721,
5.040545779835075,
11.55467891538961
],
[
2.277690569792254,
3.174647990881267,
6.9918734608220765
],
[
1.709448394243268,
1.0106164232459134,
2.2067494997161616
],
[
0.5641021412612308,
2.1359215019478244,
4.750261048561635
],
[
1.532540924016545,
4.392931327581003,
0.7170252041502997
],
[
2.7069259353418786,
3.4979472659038775,
10.606431691494102
],
[
0.9713444741437964,
2.3580173208857245,
8.179617630850455
],
[
2.123887090371506,
1.5004824056079447,
5.696706107278397
],
[
0.41892506199510604,
0.3232425495185627,
3.5277359518833387
],
[
1.2963639548082655,
0.6996317394656109,
10.916581854337029
],
[
2.3892223722463113,
4.72915370379843,
7.931074251105959
],
[
0.7109828869171918,
3.8188125011164495,
5.987132589792127
],
[
1.8612933981023225,
2.8202734533686455,
3.4854246801323385
],
[
0.1413372905399367,
1.6237830239511508,
1.1901905290768724
]
] |
[
[
2.8545311701496803,
0,
-0.3389807694602261
],
[
-0.023912005648343525,
5.156864004316436,
-0.20136117329806688
],
[
0,
0,
12.18838487
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.025331
| 1.0181
| 0.065209
| 8
| 8
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-755889
|
mp-755889
|
LiV2F7
|
# generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87190988
_cell_length_b 7.87190988
_cell_length_c 5.22515787
_cell_angle_alpha 75.58155863
_cell_angle_beta 75.58155863
_cell_angle_gamma 55.41289544
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2F7
_chemical_formula_sum 'Li2 V4 F14'
_cell_volume 255.80251386
_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 0.52018700 0.47981300 0.25000000 1
Li Li1 1 0.47981300 0.52018700 0.75000000 1
V V2 1 0.65137700 0.01366100 0.74169100 1
V V3 1 0.01366100 0.65137700 0.24169100 1
V V4 1 0.34862300 0.98633900 0.25830900 1
V V5 1 0.98633900 0.34862300 0.75830900 1
F F6 1 0.61388800 0.27747300 0.55457100 1
F F7 1 0.27747300 0.61388800 0.05457100 1
F F8 1 0.91182100 0.84889300 0.49075900 1
F F9 1 0.84889300 0.91182100 0.99075900 1
F F10 1 0.41765000 0.18828700 0.00834100 1
F F11 1 0.18828700 0.41765000 0.50834100 1
F F12 1 0.50000000 0.00000000 0.50000000 1
F F13 1 0.00000000 0.50000000 0.00000000 1
F F14 1 0.81171300 0.58235000 0.49165900 1
F F15 1 0.58235000 0.81171300 0.99165900 1
F F16 1 0.08817900 0.15110700 0.50924100 1
F F17 1 0.15110700 0.08817900 0.00924100 1
F F18 1 0.38611200 0.72252700 0.44542900 1
F F19 1 0.72252700 0.38611200 0.94542900 1
|
# generated using pymatgen
data_LiV2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93865401
_cell_length_b 7.31995800
_cell_length_c 5.22515787
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.33478108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV2F7
_chemical_formula_sum 'Li4 V8 F28'
_cell_volume 511.60502847
_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 0.47981300 0.25000000 1.0
Li Li1 1 0.00000000 0.52018700 0.75000000 1.0
Li Li2 1 0.50000000 0.97981300 0.25000000 1.0
Li Li3 1 0.50000000 0.02018700 0.75000000 1.0
V V4 1 0.16748100 0.18114200 0.74169100 1.0
V V5 1 0.16748100 0.81885800 0.24169100 1.0
V V6 1 0.33251900 0.31885800 0.25830900 1.0
V V7 1 0.33251900 0.68114200 0.75830900 1.0
V V8 1 0.66748100 0.68114200 0.74169100 1.0
V V9 1 0.66748100 0.31885800 0.24169100 1.0
V V10 1 0.83251900 0.81885800 0.25830900 1.0
V V11 1 0.83251900 0.18114200 0.75830900 1.0
F F12 1 0.05431950 0.33179250 0.55457100 1.0
F F13 1 0.05431950 0.66820750 0.05457100 1.0
F F14 1 0.11964300 0.96853600 0.49075900 1.0
F F15 1 0.11964300 0.03146400 0.99075900 1.0
F F16 1 0.19703150 0.38531850 0.00834100 1.0
F F17 1 0.19703150 0.61468150 0.50834100 1.0
F F18 1 0.25000000 0.25000000 0.50000000 1.0
F F19 1 0.25000000 0.75000000 0.00000000 1.0
F F20 1 0.30296850 0.88531850 0.49165900 1.0
F F21 1 0.30296850 0.11468150 0.99165900 1.0
F F22 1 0.38035700 0.53146400 0.50924100 1.0
F F23 1 0.38035700 0.46853600 0.00924100 1.0
F F24 1 0.44568050 0.16820750 0.44542900 1.0
F F25 1 0.44568050 0.83179250 0.94542900 1.0
F F26 1 0.55431950 0.83179250 0.55457100 1.0
F F27 1 0.55431950 0.16820750 0.05457100 1.0
F F28 1 0.61964300 0.46853600 0.49075900 1.0
F F29 1 0.61964300 0.53146400 0.99075900 1.0
F F30 1 0.69703150 0.88531850 0.00834100 1.0
F F31 1 0.69703150 0.11468150 0.50834100 1.0
F F32 1 0.75000000 0.75000000 0.50000000 1.0
F F33 1 0.75000000 0.25000000 0.00000000 1.0
F F34 1 0.80296850 0.38531850 0.49165900 1.0
F F35 1 0.80296850 0.61468150 0.99165900 1.0
F F36 1 0.88035700 0.03146400 0.50924100 1.0
F F37 1 0.88035700 0.96853600 0.00924100 1.0
F F38 1 0.94568050 0.66820750 0.44542900 1.0
F F39 1 0.94568050 0.33179250 0.94542900 1.0
|
[
[
3.3755995009770494,
3.081032567005839,
5.263131993842545
],
[
0.8099815236369469,
3.3402869199731278,
5.776261397113159
],
[
1.2952403462407365,
0.08772164551161965,
4.852547175652549
],
[
3.2675293037458766,
4.182699823469898,
2.031637751083999
],
[
2.890340678373259,
6.333597841467347,
-1.6850636646968444
],
[
0.9180517208681189,
2.238619663509068,
1.1358457598717064
],
[
2.0113407370481653,
1.7817427820105147,
5.492839181368999
],
[
4.247268189451171,
3.941970977222544,
3.6973635903580724
],
[
1.8342738313964286,
5.451013163260035,
2.436629417590755
],
[
-0.7510789049186744,
5.855093955936648,
2.8729995844762977
],
[
4.853619912976602,
1.2090509822448086,
2.8388536713304577
],
[
2.1226364854313786,
2.681864083736765,
2.7087866870344137
],
[
2.5302907112739224,
0,
3.285418539752755
],
[
4.62308122358092,
3.210659743489483,
0.9332053552306085
],
[
2.0629445391826167,
3.739455403242202,
0.458696823921293
],
[
-0.6680388883626064,
5.212268504734158,
0.3286298396252472
],
[
2.3513071932175675,
0.9703063237189306,
0.7308540933649493
],
[
4.936659929532672,
0.5662255310423183,
0.29448392647940647
],
[
2.1742402875658304,
4.639576704968452,
-2.325355670413294
],
[
-0.061687164837175554,
2.4793485097564227,
-0.5298800794023669
]
] |
[
[
5.060581422547845,
0,
-1.3010728004944894
],
[
-0.8750003979338488,
6.421319486978967,
-3.4033535685498033
],
[
0,
0,
7.87190988
]
] |
[
3,
3,
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.15106
| 2.1214
| 0.070236
| 15
| 15
|
[
"F",
"Li",
"V"
] |
mp-10734
|
mp-10734
|
Ti4O5
|
# generated using pymatgen
data_Ti4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13966156
_cell_length_b 5.13966156
_cell_length_c 5.13966156
_cell_angle_alpha 99.55369802
_cell_angle_beta 99.55369802
_cell_angle_gamma 131.91722003
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4O5
_chemical_formula_sum 'Ti4 O5'
_cell_volume 92.26383851
_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 0.39243200 0.78356300 0.17599500 1
Ti Ti1 1 0.78356300 0.60756800 0.39113200 1
Ti Ti2 1 0.21643700 0.39243200 0.60886800 1
Ti Ti3 1 0.60756800 0.21643700 0.82400500 1
O O4 1 0.09145800 0.68999800 0.78145500 1
O O5 1 0.68999800 0.90854200 0.59854000 1
O O6 1 0.31000200 0.09145800 0.40146000 1
O O7 1 0.90854200 0.31000200 0.21854500 1
O O8 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Ti4O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63804000
_cell_length_b 6.63804000
_cell_length_c 4.18776000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti4O5
_chemical_formula_sum 'Ti8 O10'
_cell_volume 184.52767678
_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 0.78356300 0.39243200 0.00000000 1.0
Ti Ti1 1 0.10756800 0.28356300 0.50000000 1.0
Ti Ti2 1 0.89243200 0.71643700 0.50000000 1.0
Ti Ti3 1 0.21643700 0.60756800 0.00000000 1.0
Ti Ti4 1 0.28356300 0.89243200 0.50000000 1.0
Ti Ti5 1 0.60756800 0.78356300 0.00000000 1.0
Ti Ti6 1 0.39243200 0.21643700 0.00000000 1.0
Ti Ti7 1 0.71643700 0.10756800 0.50000000 1.0
O O8 1 0.18999750 0.59145750 0.50000000 1.0
O O9 1 0.90854250 0.68999750 0.00000000 1.0
O O10 1 0.09145750 0.31000250 0.00000000 1.0
O O11 1 0.81000250 0.40854250 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.68999750 0.09145750 0.00000000 1.0
O O14 1 0.40854250 0.18999750 0.50000000 1.0
O O15 1 0.59145750 0.81000250 0.50000000 1.0
O O16 1 0.31000250 0.90854250 0.00000000 1.0
O O17 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.660174719599239,
0.8260858759011669,
4.316070049768853
],
[
1.5756924473766378,
1.8358965925905577,
1.6074625559785227
],
[
4.1610240513445405,
2.857906503526758,
6.0913169925716035
],
[
3.0765417791219387,
3.8677172202161487,
3.382709498781272
],
[
4.9690310090241105,
3.667995898476357,
4.280026202204914
],
[
2.3301471565807925,
2.809428905150058,
5.055885320855987
],
[
3.406569342140385,
1.8843741909672576,
2.642894227694139
],
[
0.7676854896970674,
1.0258071976409588,
3.4187533463452118
],
[
3.824477666117186,
4.693803096117316,
6.845740219168614
]
] |
[
[
3.8244776652079837,
0,
1.706078658763024
],
[
1.9122388335131937,
4.693803096117316,
0.8530393297871025
],
[
0,
0,
5.1396615599999995
]
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.09106
| 0
| 0.036609
| 87
| 87
|
[
"Ti",
"O"
] |
mp-625
|
mp-625
|
Mg3Ru2
|
# generated using pymatgen
data_Mg3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96458000
_cell_length_b 6.96458000
_cell_length_c 6.96458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ru2
_chemical_formula_sum 'Mg12 Ru8'
_cell_volume 337.81956167
_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
Mg Mg0 1 0.62500000 0.29445700 0.54445700 1
Mg Mg1 1 0.70554300 0.04445700 0.87500000 1
Mg Mg2 1 0.54445700 0.62500000 0.29445700 1
Mg Mg3 1 0.95554300 0.37500000 0.79445700 1
Mg Mg4 1 0.29445700 0.54445700 0.62500000 1
Mg Mg5 1 0.45554300 0.12500000 0.20554300 1
Mg Mg6 1 0.04445700 0.87500000 0.70554300 1
Mg Mg7 1 0.79445700 0.95554300 0.37500000 1
Mg Mg8 1 0.12500000 0.20554300 0.45554300 1
Mg Mg9 1 0.37500000 0.79445700 0.95554300 1
Mg Mg10 1 0.87500000 0.70554300 0.04445700 1
Mg Mg11 1 0.20554300 0.45554300 0.12500000 1
Ru Ru12 1 0.67571500 0.67571500 0.67571500 1
Ru Ru13 1 0.92571500 0.57428500 0.42571500 1
Ru Ru14 1 0.57428500 0.42571500 0.92571500 1
Ru Ru15 1 0.42571500 0.92571500 0.57428500 1
Ru Ru16 1 0.17571500 0.82428500 0.32428500 1
Ru Ru17 1 0.82428500 0.32428500 0.17571500 1
Ru Ru18 1 0.32428500 0.17571500 0.82428500 1
Ru Ru19 1 0.07428500 0.07428500 0.07428500 1
|
# generated using pymatgen
data_Mg3Ru2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96458000
_cell_length_b 6.96458000
_cell_length_c 6.96458000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3Ru2
_chemical_formula_sum 'Mg12 Ru8'
_cell_volume 337.81956167
_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
Mg Mg0 1 0.62500000 0.29445700 0.54445700 1.0
Mg Mg1 1 0.70554300 0.04445700 0.87500000 1.0
Mg Mg2 1 0.54445700 0.62500000 0.29445700 1.0
Mg Mg3 1 0.95554300 0.37500000 0.79445700 1.0
Mg Mg4 1 0.29445700 0.54445700 0.62500000 1.0
Mg Mg5 1 0.45554300 0.12500000 0.20554300 1.0
Mg Mg6 1 0.04445700 0.87500000 0.70554300 1.0
Mg Mg7 1 0.79445700 0.95554300 0.37500000 1.0
Mg Mg8 1 0.12500000 0.20554300 0.45554300 1.0
Mg Mg9 1 0.37500000 0.79445700 0.95554300 1.0
Mg Mg10 1 0.87500000 0.70554300 0.04445700 1.0
Mg Mg11 1 0.20554300 0.45554300 0.12500000 1.0
Ru Ru12 1 0.67571500 0.67571500 0.67571500 1.0
Ru Ru13 1 0.92571500 0.57428500 0.42571500 1.0
Ru Ru14 1 0.57428500 0.42571500 0.92571500 1.0
Ru Ru15 1 0.42571500 0.92571500 0.57428500 1.0
Ru Ru16 1 0.17571500 0.82428500 0.32428500 1.0
Ru Ru17 1 0.82428500 0.32428500 0.17571500 1.0
Ru Ru18 1 0.32428500 0.17571500 0.82428500 1.0
Ru Ru19 1 0.07428500 0.07428500 0.07428500 1.0
|
[
[
4.3528625,
2.0507693330600003,
3.7919143330600003
],
[
4.91381066694,
0.30962433306000003,
6.0940075
],
[
3.7919143330599994,
4.3528625,
2.0507693330600008
],
[
6.65495566694,
2.6117175,
5.53305933306
],
[
2.05076933306,
3.79191433306,
4.3528625000000005
],
[
3.1726656669399995,
0.8705725,
1.4315206669400002
],
[
0.30962433305999965,
6.0940075,
4.913810666940001
],
[
5.53305933306,
6.65495566694,
2.6117175000000006
],
[
0.8705724999999999,
1.43152066694,
3.17266566694
],
[
2.6117174999999997,
5.53305933306,
6.65495566694
],
[
6.0940075,
4.91381066694,
0.3096243330600007
],
[
1.4315206669399998,
3.1726656669399995,
0.8705725000000003
],
[
4.7060711747,
4.7060711747,
4.7060711747
],
[
6.447216174699999,
3.9996538253000002,
2.9649261747000004
],
[
3.9996538253000002,
2.9649261747,
6.4472161747
],
[
2.9649261746999995,
6.447216174699999,
3.9996538253000007
],
[
1.2237811746999996,
5.7407988253,
2.2585088253000003
],
[
5.7407988253,
2.2585088253,
1.2237811747000005
],
[
2.2585088253,
1.2237811747,
5.740798825300001
],
[
0.5173638253,
0.5173638253,
0.5173638253
]
] |
[
[
6.96458,
0,
4.264575302202836e-16
],
[
-4.264575302202836e-16,
6.96458,
4.264575302202836e-16
],
[
0,
0,
6.96458
]
] |
[
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.143288
| 0
| 0
| 213
| 213
|
[
"Mg",
"Ru"
] |
mp-1667426
|
mp-1667426
|
Li3V4FeO12
|
# generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63730283
_cell_length_b 6.91022073
_cell_length_c 6.90586930
_cell_angle_alpha 103.67580401
_cell_angle_beta 72.63782523
_cell_angle_gamma 107.39681713
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4FeO12
_chemical_formula_sum 'Li3 V4 Fe1 O12'
_cell_volume 241.79451799
_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 0.75000400 0.09148300 0.09150800 1
Li Li1 1 0.25001600 0.28549400 0.28533000 1
Li Li2 1 0.75007000 0.72889700 0.72895800 1
V V3 1 0.73256900 0.18039100 0.62357200 1
V V4 1 0.76726200 0.62336300 0.18030000 1
V V5 1 0.20141600 0.38550300 0.84110400 1
V V6 1 0.29853600 0.84121200 0.38547600 1
Fe Fe7 1 0.25008700 0.92923000 0.92929900 1
O O8 1 0.63452400 0.01526300 0.80423600 1
O O9 1 0.86551200 0.80421700 0.01538100 1
O O10 1 0.67216800 0.02668500 0.39729100 1
O O11 1 0.82775000 0.39714900 0.02664100 1
O O12 1 0.16977200 0.20594300 0.00390000 1
O O13 1 0.33035600 0.00398400 0.20596200 1
O O14 1 0.55950800 0.36622000 0.68688300 1
O O15 1 0.94051000 0.68695500 0.36613900 1
O O16 1 0.06626200 0.29446800 0.59337200 1
O O17 1 0.43366800 0.59345000 0.29453900 1
O O18 1 0.31500600 0.65068100 0.88928600 1
O O19 1 0.18500400 0.88941200 0.65082300 1
|
# generated using pymatgen
data_Li3V4FeO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.86311952
_cell_length_b 8.53680251
_cell_length_c 5.63730283
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.32725014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4FeO12
_chemical_formula_sum 'Li6 V8 Fe2 O24'
_cell_volume 483.58917701
_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 0.00000000 0.90853900 0.50000000 1.0
Li Li1 1 0.00000000 0.71462250 0.00000000 1.0
Li Li2 1 0.00000000 0.27110700 0.50000000 1.0
Li Li3 1 0.50000000 0.40853900 0.50000000 1.0
Li Li4 1 0.50000000 0.21462250 0.00000000 1.0
Li Li5 1 0.50000000 0.77110700 0.50000000 1.0
V V6 1 0.22155600 0.59805300 0.51751800 1.0
V V7 1 0.77844400 0.59805300 0.48248200 1.0
V V8 1 0.22776600 0.38673100 0.04867100 1.0
V V9 1 0.77223400 0.38673100 0.95132900 1.0
V V10 1 0.72155600 0.09805300 0.51751800 1.0
V V11 1 0.27844400 0.09805300 0.48248200 1.0
V V12 1 0.72776600 0.88673100 0.04867100 1.0
V V13 1 0.27223400 0.88673100 0.95132900 1.0
Fe Fe14 1 0.00000000 0.07077000 0.00000000 1.0
Fe Fe15 1 0.50000000 0.57077000 0.00000000 1.0
O O16 1 0.39445200 0.59028500 0.61556300 1.0
O O17 1 0.60554800 0.59028500 0.38443700 1.0
O O18 1 0.18526850 0.78804650 0.57791900 1.0
O O19 1 0.81473150 0.78804650 0.42208100 1.0
O O20 1 0.89894400 0.89511300 0.08031500 1.0
O O21 1 0.10105600 0.89511300 0.91968500 1.0
O O22 1 0.16029700 0.47348300 0.69057900 1.0
O O23 1 0.83970300 0.47348300 0.30942100 1.0
O O24 1 0.14941750 0.55611450 0.18382500 1.0
O O25 1 0.85058250 0.55611450 0.81617500 1.0
O O26 1 0.11926800 0.23005100 0.93508100 1.0
O O27 1 0.88073200 0.23005100 0.06491900 1.0
O O28 1 0.89445200 0.09028500 0.61556300 1.0
O O29 1 0.10554800 0.09028500 0.38443700 1.0
O O30 1 0.68526850 0.28804650 0.57791900 1.0
O O31 1 0.31473150 0.28804650 0.42208100 1.0
O O32 1 0.39894400 0.39511300 0.08031500 1.0
O O33 1 0.60105600 0.39511300 0.91968500 1.0
O O34 1 0.66029700 0.97348300 0.69057900 1.0
O O35 1 0.33970300 0.97348300 0.30942100 1.0
O O36 1 0.64941750 0.05611450 0.18382500 1.0
O O37 1 0.35058250 0.05611450 0.81617500 1.0
O O38 1 0.61926800 0.73005100 0.93508100 1.0
O O39 1 0.38073200 0.73005100 0.06491900 1.0
|
[
[
4.18540330967385,
0.5952191587660903,
7.6915820023516
],
[
1.8151690584591476,
1.8559457377576662,
5.824661944822913
],
[
5.23627664828025,
4.741550110764213,
4.327811769474379
],
[
4.968454907279171,
4.056060686170482,
7.91654372137811
],
[
4.424570917771448,
1.1727719360659838,
4.190236123912915
],
[
2.4696446594502217,
5.471010352262026,
5.9590974335186715
],
[
2.241219978677059,
2.5073512746920206,
2.2298199736705606
],
[
2.8768126133587493,
6.044679908009888,
2.427857554424917
],
[
4.738762638194033,
5.231200281608224,
9.187338601939368
],
[
4.68131374829018,
0.10004661757421453,
2.836824124067853
],
[
4.270620298043052,
2.58420263589346,
8.507423163117755
],
[
4.496732003120164,
0.17328794868959432,
5.604491233764038
],
[
0.9197047014875148,
0.02536777898312444,
5.779624930846676
],
[
2.1165543433578797,
1.3396919217749428,
7.775782731536291
],
[
4.141821044316112,
4.467870802888583,
6.44410303778389
],
[
5.66281020712899,
2.3815726228467184,
4.346234940239322
],
[
1.3343298485232944,
3.8596230130191076,
5.9558874956315035
],
[
2.8182895603176594,
1.9158462189514078,
4.02119654097259
],
[
3.1600987087788575,
5.784413000201745,
4.396781791792973
],
[
2.0677740708630004,
4.233316415675386,
2.138633486539287
]
] |
[
[
5.379435344050085,
0,
1.6854846710399791
],
[
1.6480010916521972,
6.504558713621653,
1.6327397623762023
],
[
0,
0,
6.91022073
]
] |
[
3,
3,
3,
23,
23,
23,
23,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.332507
| 1.8668
| 0.039994
| 5
| 5
|
[
"Fe",
"Li",
"O",
"V"
] |
mp-12737
|
mp-12737
|
YB2Rh2C
|
# generated using pymatgen
data_YB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83227508
_cell_length_b 5.83227508
_cell_length_c 5.83227508
_cell_angle_alpha 141.90624913
_cell_angle_beta 141.90624913
_cell_angle_gamma 54.97004425
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB2Rh2C
_chemical_formula_sum 'Y1 B2 Rh2 C1'
_cell_volume 74.97334371
_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 0.00000000 0.00000000 0.00000000 1
B B1 1 0.35536700 0.35536700 0.00000000 1
B B2 1 0.64463300 0.64463300 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_YB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.80662800
_cell_length_b 3.80662800
_cell_length_c 10.34799000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB2Rh2C
_chemical_formula_sum 'Y2 B4 Rh4 C2'
_cell_volume 149.94668734
_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 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.00000000 0.00000000 0.64463300 1.0
B B3 1 0.50000000 0.50000000 0.85536700 1.0
B B4 1 0.50000000 0.50000000 0.14463300 1.0
B B5 1 0.00000000 0.00000000 0.35536700 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.1262789938673392,
1.2695738809375765,
3.262279007723078
],
[
2.0430614172213084,
2.3029972383210393,
0.08547390509302005
],
[
0.5778941300287476,
2.679428339443962,
1.6738764562033586
],
[
2.5914462810598993,
0.893142779814654,
1.67387645661274
],
[
1.5846702055443234,
1.786285559629308,
-1.2422610835919505
]
] |
[
[
3.598222356575475,
0,
-1.2422610831825693
],
[
-0.4288819454868283,
3.572571119258616,
-1.2422610840013317
],
[
0,
0,
5.83227508
]
] |
[
39,
5,
5,
45,
45,
6
] |
[
1,
1,
1
] | -0.586308
| 0
| 0.006916
| 139
| 139
|
[
"Y",
"B",
"Rh",
"C"
] |
mp-558340
|
mp-558340
|
Nd5As2ClO10
|
# generated using pymatgen
data_Nd5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89356461
_cell_length_b 6.89356461
_cell_length_c 9.11672837
_cell_angle_alpha 66.28627088
_cell_angle_beta 66.28627088
_cell_angle_gamma 49.22626330
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5As2ClO10
_chemical_formula_sum 'Nd5 As2 Cl1 O10'
_cell_volume 294.24248925
_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 0.49966200 0.49966200 0.70802200 1
Nd Nd1 1 0.74641400 0.74641400 0.87241200 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Nd Nd3 1 0.25358600 0.25358600 0.12758900 1
Nd Nd4 1 0.50033800 0.50033800 0.29197800 1
As As5 1 0.78505300 0.78505300 0.39260400 1
As As6 1 0.21494700 0.21494700 0.60739600 1
Cl Cl7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.62598300 0.13309600 0.91584300 1
O O9 1 0.62314900 0.09433300 0.24672000 1
O O10 1 0.63980600 0.63980600 0.39927900 1
O O11 1 0.36019400 0.36019400 0.60072100 1
O O12 1 0.13309600 0.62598300 0.91584300 1
O O13 1 0.86690400 0.37401700 0.08415700 1
O O14 1 0.09433300 0.62314900 0.24672000 1
O O15 1 0.37401700 0.86690400 0.08415700 1
O O16 1 0.90566700 0.37685100 0.75328000 1
O O17 1 0.37685100 0.90566700 0.75328000 1
|
# generated using pymatgen
data_Nd5As2ClO10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.53444000
_cell_length_b 5.74219000
_cell_length_c 9.11672837
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.25453488
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5As2ClO10
_chemical_formula_sum 'Nd10 As4 Cl2 O20'
_cell_volume 588.48497833
_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
Nd Nd0 1 0.00033800 0.50000000 0.70802200 1.0
Nd Nd1 1 0.25358600 0.00000000 0.87241200 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd3 1 0.74641400 0.00000000 0.12758800 1.0
Nd Nd4 1 0.99966200 0.50000000 0.29197800 1.0
Nd Nd5 1 0.50033800 0.00000000 0.70802200 1.0
Nd Nd6 1 0.75358600 0.50000000 0.87241200 1.0
Nd Nd7 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd8 1 0.24641400 0.50000000 0.12758800 1.0
Nd Nd9 1 0.49966200 0.00000000 0.29197800 1.0
As As10 1 0.71494700 0.50000000 0.39260400 1.0
As As11 1 0.28505300 0.50000000 0.60739600 1.0
As As12 1 0.21494700 0.00000000 0.39260400 1.0
As As13 1 0.78505300 0.00000000 0.60739600 1.0
Cl Cl14 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.12046050 0.25355650 0.91584300 1.0
O O17 1 0.64125900 0.73559200 0.24672000 1.0
O O18 1 0.86019400 0.50000000 0.39927900 1.0
O O19 1 0.13980600 0.50000000 0.60072100 1.0
O O20 1 0.12046050 0.74644350 0.91584300 1.0
O O21 1 0.87953950 0.25355650 0.08415700 1.0
O O22 1 0.64125900 0.26440800 0.24672000 1.0
O O23 1 0.87953950 0.74644350 0.08415700 1.0
O O24 1 0.35874100 0.73559200 0.75328000 1.0
O O25 1 0.35874100 0.26440800 0.75328000 1.0
O O26 1 0.62046050 0.75355650 0.91584300 1.0
O O27 1 0.14125900 0.23559200 0.24672000 1.0
O O28 1 0.36019400 0.00000000 0.39927900 1.0
O O29 1 0.63980600 0.00000000 0.60072100 1.0
O O30 1 0.62046050 0.24644350 0.91584300 1.0
O O31 1 0.37953950 0.75355650 0.08415700 1.0
O O32 1 0.14125900 0.76440800 0.24672000 1.0
O O33 1 0.37953950 0.24644350 0.08415700 1.0
O O34 1 0.85874100 0.23559200 0.75328000 1.0
O O35 1 0.85874100 0.76440800 0.75328000 1.0
|
[
[
3.3581909392845533,
1.769253764889757,
7.984150261867597
],
[
5.449158207986985,
3.837471962800516,
10.76030075869569
],
[
0,
0,
0
],
[
2.1787798827733664,
2.208069856672282,
2.5169107992384254
],
[
4.269749340767791,
4.276294100130906,
5.293054832856192
],
[
4.351265851969723,
0.22543847988662213,
5.052402439847112
],
[
3.276674428082622,
5.820109385134042,
8.224802654876678
],
[
1.0946459965966562,
3.0227739325103316,
5.717482195189916
],
[
1.4355529949510857,
1.9652746088651882,
9.249257816831454
],
[
0.5914162836166075,
0.21641852247201035,
2.470692351655573
],
[
4.182681168464441,
1.9412798293889206,
5.5500967954080895
],
[
3.445259111587904,
4.104268035631744,
7.727108299315698
],
[
4.116192033116174,
1.9652746088651882,
10.157274310873433
],
[
3.5117482469361714,
4.080273256155476,
3.1199307838503554
],
[
3.4674605160802527,
0.21641852247200968,
3.444898711963927
],
[
6.192387285101259,
4.080273256155476,
4.027947277892334
],
[
4.160479763972091,
5.829129342548654,
9.83230638275986
],
[
7.036523996435738,
5.829129342548654,
10.806512743068213
]
] |
[
[
5.438648286859032,
0,
1.8422407043439555
],
[
2.1892919931933124,
6.045547865020663,
2.4858770308541405
],
[
0,
0,
8.949087359525691
]
] |
[
60,
60,
60,
60,
60,
33,
33,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.229287
| 3.2983
| 0
| 12
| 12
|
[
"As",
"Cl",
"Nd",
"O"
] |
mp-1215433
|
mp-1215433
|
YbLuAl4
|
# generated using pymatgen
data_YbLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55572101
_cell_length_b 5.55572101
_cell_length_c 5.55572101
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuAl4
_chemical_formula_sum 'Yb1 Lu1 Al4'
_cell_volume 121.25685177
_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
Lu Lu1 1 0.25000000 0.25000000 0.25000000 1
Al Al2 1 0.62493200 0.62493200 0.12520300 1
Al Al3 1 0.62493200 0.12520300 0.62493200 1
Al Al4 1 0.12520300 0.62493200 0.62493200 1
Al Al5 1 0.62493200 0.62493200 0.62493200 1
|
# generated using pymatgen
data_YbLuAl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85697600
_cell_length_b 7.85697600
_cell_length_c 7.85697600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbLuAl4
_chemical_formula_sum 'Yb4 Lu4 Al16'
_cell_volume 485.02740727
_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
Lu Lu4 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Al Al8 1 0.62493233 0.12493233 0.87506767 1.0
Al Al9 1 0.87506767 0.87506767 0.37506767 1.0
Al Al10 1 0.87506767 0.12493233 0.62493233 1.0
Al Al11 1 0.62493233 0.87506767 0.12493233 1.0
Al Al12 1 0.62493233 0.62493233 0.37506767 1.0
Al Al13 1 0.87506767 0.37506767 0.87506767 1.0
Al Al14 1 0.87506767 0.62493233 0.12493233 1.0
Al Al15 1 0.62493233 0.37506767 0.62493233 1.0
Al Al16 1 0.12493233 0.12493233 0.37506767 1.0
Al Al17 1 0.37506767 0.87506767 0.87506767 1.0
Al Al18 1 0.37506767 0.12493233 0.12493233 1.0
Al Al19 1 0.12493233 0.87506767 0.62493233 1.0
Al Al20 1 0.12493233 0.62493233 0.87506767 1.0
Al Al21 1 0.37506767 0.37506767 0.37506767 1.0
Al Al22 1 0.37506767 0.62493233 0.62493233 1.0
Al Al23 1 0.12493233 0.37506767 0.12493233 1.0
|
[
[
0,
0,
0
],
[
4.811395530998939,
3.402170406939999,
8.333581514999999
],
[
3.207593813068938,
3.968277953973187,
5.55572101
],
[
2.406129187298749,
1.701393666920228,
4.167543557696854
],
[
2.4061291872987494,
1.7013936669202285,
6.943898462303144
],
[
4.8105230646093196,
1.7013936669202285,
5.55572101
]
] |
[
[
4.81139553099894,
0,
2.7778605049999996
],
[
1.6037985103329786,
4.536227209253332,
2.777860505
],
[
0,
0,
5.555721009999999
]
] |
[
70,
71,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.391916
| 0
| 0.021012
| 216
| 216
|
[
"Al",
"Lu",
"Yb"
] |
mp-975665
|
mp-975665
|
Nd(Ge3Pt)4
|
# generated using pymatgen
data_Nd(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55665015
_cell_length_b 7.55665015
_cell_length_c 7.55665015
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Ge3Pt)4
_chemical_formula_sum 'Nd1 Ge12 Pt4'
_cell_volume 332.17432278
_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
Ge Ge1 1 0.35398400 0.50480000 0.15081600 1
Ge Ge2 1 0.64601600 0.79683100 0.15081600 1
Ge Ge3 1 0.84918400 0.35398400 0.20316900 1
Ge Ge4 1 0.50480000 0.15081600 0.35398400 1
Ge Ge5 1 0.20316900 0.84918400 0.35398400 1
Ge Ge6 1 0.84918400 0.64601600 0.49520000 1
Ge Ge7 1 0.15081600 0.35398400 0.50480000 1
Ge Ge8 1 0.79683100 0.15081600 0.64601600 1
Ge Ge9 1 0.49520000 0.84918400 0.64601600 1
Ge Ge10 1 0.15081600 0.64601600 0.79683100 1
Ge Ge11 1 0.35398400 0.20316900 0.84918400 1
Ge Ge12 1 0.64601600 0.49520000 0.84918400 1
Pt Pt13 1 0.50000000 0.00000000 0.00000000 1
Pt Pt14 1 0.00000000 0.50000000 0.00000000 1
Pt Pt15 1 0.00000000 0.00000000 0.50000000 1
Pt Pt16 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nd(Ge3Pt)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.72566800
_cell_length_b 8.72566800
_cell_length_c 8.72566800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(Ge3Pt)4
_chemical_formula_sum 'Nd2 Ge24 Pt8'
_cell_volume 664.34864488
_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
Nd Nd0 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd1 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.35398400 0.15081600 1.0
Ge Ge3 1 0.00000000 0.64601600 0.15081600 1.0
Ge Ge4 1 0.34918400 0.50000000 0.85398400 1.0
Ge Ge5 1 0.35398400 0.15081600 0.00000000 1.0
Ge Ge6 1 0.85398400 0.34918400 0.50000000 1.0
Ge Ge7 1 0.34918400 0.50000000 0.14601600 1.0
Ge Ge8 1 0.15081600 0.00000000 0.35398400 1.0
Ge Ge9 1 0.64601600 0.15081600 0.00000000 1.0
Ge Ge10 1 0.14601600 0.34918400 0.50000000 1.0
Ge Ge11 1 0.15081600 0.00000000 0.64601600 1.0
Ge Ge12 1 0.50000000 0.85398400 0.34918400 1.0
Ge Ge13 1 0.50000000 0.14601600 0.34918400 1.0
Ge Ge14 1 0.50000000 0.85398400 0.65081600 1.0
Ge Ge15 1 0.50000000 0.14601600 0.65081600 1.0
Ge Ge16 1 0.84918400 0.00000000 0.35398400 1.0
Ge Ge17 1 0.85398400 0.65081600 0.50000000 1.0
Ge Ge18 1 0.35398400 0.84918400 0.00000000 1.0
Ge Ge19 1 0.84918400 0.00000000 0.64601600 1.0
Ge Ge20 1 0.65081600 0.50000000 0.85398400 1.0
Ge Ge21 1 0.14601600 0.65081600 0.50000000 1.0
Ge Ge22 1 0.64601600 0.84918400 0.00000000 1.0
Ge Ge23 1 0.65081600 0.50000000 0.14601600 1.0
Ge Ge24 1 0.00000000 0.35398400 0.84918400 1.0
Ge Ge25 1 0.00000000 0.64601600 0.84918400 1.0
Pt Pt26 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt27 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt28 1 0.25000000 0.75000000 0.25000000 1.0
Pt Pt29 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt30 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt31 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt32 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt33 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
4.7890171741722884,
2.1840738500779704,
-1.4953703856339002
],
[
3.7487329440782764,
3.985898990514034,
-0.024178762184247988
],
[
5.139765917106247,
0.9305253844792679,
2.4946995831642687
],
[
1.764020774310104,
4.916436714951323,
-2.4947021031298524
],
[
2.8385060614601563,
3.0553736060347667,
3.5424039379886687
],
[
3.0591938946791806,
0.9305315544582785,
1.023512997970592
],
[
0.5030451487580277,
5.239447456112737,
1.4953703848043456
],
[
0.7237329819770502,
3.114605404536248,
-1.023520555213732
],
[
1.7982182691271027,
1.2535422956196918,
5.013585485904788
],
[
-1.577526873669039,
5.2394536260917475,
0.024183799610668667
],
[
-0.18649390064106858,
2.1840800200569803,
2.543062144959185
],
[
-1.2267781307350802,
3.985905160493044,
4.014253768408837
],
[
8.105880355755399e-17,
1.403979661313044e-16,
3.7783250749999997
],
[
-1.7811195217186049,
3.084989505285508,
-1.259441691387468
],
[
1.7811195217186038,
3.084989505285508,
1.2594416913874675
],
[
-9.367796490259196e-16,
6.169979010571015,
-3.7783250749999997
]
] |
[
[
7.124478086874418,
0,
-2.5188833844501284
],
[
-3.56223904343721,
6.169979010571016,
-2.5188833827749364
],
[
0,
0,
7.55665015
]
] |
[
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.38306
| 0
| 0.012338
| 204
| 204
|
[
"Ge",
"Nd",
"Pt"
] |
mp-541771
|
mp-541771
|
Bi4RuI2
|
# generated using pymatgen
data_Bi4RuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.46095549
_cell_length_b 9.46095549
_cell_length_c 9.46095549
_cell_angle_alpha 97.60273115
_cell_angle_beta 97.60273115
_cell_angle_gamma 137.34041105
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4RuI2
_chemical_formula_sum 'Bi8 Ru2 I4'
_cell_volume 534.55040667
_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
Bi Bi0 1 0.16234100 0.94170900 0.10405100 1
Bi Bi1 1 0.05829100 0.16234100 0.22063200 1
Bi Bi2 1 0.94170900 0.83765900 0.77936800 1
Bi Bi3 1 0.83765900 0.05829100 0.89594900 1
Bi Bi4 1 0.58519700 0.32769500 0.91289200 1
Bi Bi5 1 0.67230500 0.58519700 0.25750200 1
Bi Bi6 1 0.32769500 0.41480300 0.74249800 1
Bi Bi7 1 0.41480300 0.67230500 0.08710800 1
Ru Ru8 1 0.29047800 0.29047800 0.00000000 1
Ru Ru9 1 0.70952200 0.70952200 0.00000000 1
I I10 1 0.83723400 0.38432700 0.22156100 1
I I11 1 0.61567300 0.83723400 0.45290700 1
I I12 1 0.38432700 0.16276600 0.54709300 1
I I13 1 0.16276600 0.61567300 0.77843900 1
|
# generated using pymatgen
data_Bi4RuI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.46332400
_cell_length_b 12.46332400
_cell_length_c 6.88257400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi4RuI2
_chemical_formula_sum 'Bi16 Ru4 I8'
_cell_volume 1069.10081322
_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
Bi Bi0 1 0.44170950 0.66234150 0.50000000 1.0
Bi Bi1 1 0.16234150 0.05829050 0.00000000 1.0
Bi Bi2 1 0.83765850 0.94170950 0.00000000 1.0
Bi Bi3 1 0.55829050 0.33765850 0.50000000 1.0
Bi Bi4 1 0.82769500 0.08519700 0.50000000 1.0
Bi Bi5 1 0.58519700 0.67230500 0.00000000 1.0
Bi Bi6 1 0.41480300 0.32769500 0.00000000 1.0
Bi Bi7 1 0.17230500 0.91480300 0.50000000 1.0
Bi Bi8 1 0.94170950 0.16234150 0.00000000 1.0
Bi Bi9 1 0.66234150 0.55829050 0.50000000 1.0
Bi Bi10 1 0.33765850 0.44170950 0.50000000 1.0
Bi Bi11 1 0.05829050 0.83765850 0.00000000 1.0
Bi Bi12 1 0.32769500 0.58519700 0.00000000 1.0
Bi Bi13 1 0.08519700 0.17230500 0.50000000 1.0
Bi Bi14 1 0.91480300 0.82769500 0.50000000 1.0
Bi Bi15 1 0.67230500 0.41480300 0.00000000 1.0
Ru Ru16 1 0.00000000 0.00000000 0.70952200 1.0
Ru Ru17 1 0.00000000 0.00000000 0.29047800 1.0
Ru Ru18 1 0.50000000 0.50000000 0.20952200 1.0
Ru Ru19 1 0.50000000 0.50000000 0.79047800 1.0
I I20 1 0.38432700 0.83723400 0.00000000 1.0
I I21 1 0.33723400 0.11567300 0.50000000 1.0
I I22 1 0.66276600 0.88432700 0.50000000 1.0
I I23 1 0.61567300 0.16276600 0.00000000 1.0
I I24 1 0.88432700 0.33723400 0.50000000 1.0
I I25 1 0.83723400 0.61567300 0.00000000 1.0
I I26 1 0.16276600 0.38432700 0.00000000 1.0
I I27 1 0.11567300 0.66276600 0.50000000 1.0
|
[
[
5.703879129244187,
0.9169911531961832,
4.314656725631757
],
[
6.744672055569092,
1.9444079548680941,
11.1102220926848
],
[
2.872027245072436,
6.868492960992227,
2.1058899111866825
],
[
3.9128201713973403,
7.895909762664139,
8.901455278239728
],
[
5.585693098588012,
8.04522674288156,
4.617332532001623
],
[
2.926335952757338,
2.269339611635865,
1.9668090242837595
],
[
6.690363347884188,
6.543561304224456,
11.249302979587727
],
[
4.031006202053516,
0.7676741729787617,
8.59877947186986
],
[
1.8622930533965174,
4.260322015226719e-16,
10.188149059391636
],
[
4.548839815173623,
8.276328814191423e-16,
11.237199597098959
],
[
1.7537429567418559,
1.9525951398189285,
4.969739582290046
],
[
3.915794938029112,
3.991424515099551,
8.893827646054378
],
[
5.700904362612414,
4.821476400760772,
4.3222843578171055
],
[
7.862956343899671,
6.860305776041393,
8.24637242158144
]
] |
[
[
6.41113286857014,
0,
2.503437676490592
],
[
3.2055664320713873,
8.812900915860322,
1.2517188373808912
],
[
0,
0,
9.460955490000002
]
] |
[
83,
83,
83,
83,
83,
83,
83,
83,
44,
44,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.322098
| 0.479
| 0
| 87
| 87
|
[
"Bi",
"I",
"Ru"
] |
mp-9267
|
mp-9267
|
Er2MnC4
|
# generated using pymatgen
data_Er2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54403630
_cell_length_b 6.54403630
_cell_length_c 6.54403630
_cell_angle_alpha 134.99748436
_cell_angle_beta 109.57190384
_cell_angle_gamma 87.58912412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnC4
_chemical_formula_sum 'Er4 Mn2 C8'
_cell_volume 178.56299803
_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 0.50955400 0.85484800 0.65470500 1
Er Er1 1 0.49044600 0.14515200 0.34529500 1
Er Er2 1 0.79985700 0.64515200 0.15470500 1
Er Er3 1 0.20014300 0.35484800 0.84529500 1
Mn Mn4 1 0.00000000 0.25000000 0.25000000 1
Mn Mn5 1 0.00000000 0.75000000 0.75000000 1
C C6 1 0.25109200 0.57929400 0.67179900 1
C C7 1 0.74890800 0.42070600 0.32820100 1
C C8 1 0.09250500 0.92070600 0.17179900 1
C C9 1 0.90749500 0.07929400 0.82820100 1
C C10 1 0.47226300 0.62918200 0.84308000 1
C C11 1 0.52773700 0.37081800 0.15692000 1
C C12 1 0.78610200 0.12918200 0.65692000 1
C C13 1 0.21389800 0.87081800 0.34308000 1
|
# generated using pymatgen
data_Er2MnC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00885400
_cell_length_b 7.54701000
_cell_length_c 9.44730999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2MnC4
_chemical_formula_sum 'Er8 Mn4 C16'
_cell_volume 357.12599546
_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
Er Er0 1 0.50000000 0.15470550 0.35484850 1.0
Er Er1 1 0.50000000 0.84529450 0.64515150 1.0
Er Er2 1 0.00000000 0.15470550 0.64515150 1.0
Er Er3 1 0.00000000 0.84529450 0.35484850 1.0
Er Er4 1 0.00000000 0.65470550 0.85484850 1.0
Er Er5 1 0.00000000 0.34529450 0.14515150 1.0
Er Er6 1 0.50000000 0.65470550 0.14515150 1.0
Er Er7 1 0.50000000 0.34529450 0.85484850 1.0
Mn Mn8 1 0.25000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.75000000 0.00000000 0.00000000 1.0
Mn Mn10 1 0.75000000 0.50000000 0.50000000 1.0
Mn Mn11 1 0.25000000 0.50000000 0.50000000 1.0
C C12 1 0.00000000 0.67179850 0.57929350 1.0
C C13 1 0.00000000 0.32820150 0.42070650 1.0
C C14 1 0.50000000 0.67179850 0.42070650 1.0
C C15 1 0.50000000 0.32820150 0.57929350 1.0
C C16 1 0.00000000 0.84308050 0.62918250 1.0
C C17 1 0.00000000 0.15691950 0.37081750 1.0
C C18 1 0.50000000 0.15691950 0.62918250 1.0
C C19 1 0.50000000 0.84308050 0.37081750 1.0
C C20 1 0.50000000 0.17179850 0.07929350 1.0
C C21 1 0.50000000 0.82820150 0.92070650 1.0
C C22 1 0.00000000 0.17179850 0.92070650 1.0
C C23 1 0.00000000 0.82820150 0.07929350 1.0
C C24 1 0.50000000 0.34308050 0.12918250 1.0
C C25 1 0.50000000 0.65691950 0.87081750 1.0
C C26 1 0.00000000 0.65691950 0.12918250 1.0
C C27 1 0.00000000 0.34308050 0.87081750 1.0
|
[
[
5.397752964671753,
4.716375223452039,
6.60159613845071
],
[
1.0324908495426381,
1.1801478093551243,
4.051531111456154
],
[
3.9040392271995596,
3.0045910009359886,
3.6634733542148945
],
[
2.526204587014832,
2.8919320318711756,
6.989653895691971
],
[
3.4706517061437028,
1.439544062424215e-16,
1.4376802717336505
],
[
1.1568839020479011,
3.954506694491998e-16,
0.47922675724455044
],
[
2.8474585076742764,
0.5454578631498272,
6.214119934495955
],
[
3.5827853065401145,
5.351065169657337,
4.43900731541091
],
[
4.713247211250539,
1.48057565787665,
8.254030062340824
],
[
1.7169966029638526,
4.415947374930514,
2.3990971875660407
],
[
3.29716241642068,
1.261254483671387,
5.128519156381752
],
[
3.1330813977937115,
4.635268549135778,
5.524608093525114
],
[
1.5491519281674617,
3.111819272287587,
2.8042849183816516
],
[
4.881091886046931,
2.7847037605195775,
7.848842331525213
]
] |
[
[
4.627535608191604,
0,
1.9169070289782006
],
[
1.8027082060227875,
5.896523032807164,
2.1921839209405785
],
[
0,
0,
6.544036299988085
]
] |
[
68,
68,
68,
68,
25,
25,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.279935
| 0
| 0.016974
| 72
| 72
|
[
"C",
"Er",
"Mn"
] |
mp-973662
|
mp-973662
|
Lu2ZnCu
|
# generated using pymatgen
data_Lu2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88154419
_cell_length_b 4.88154419
_cell_length_c 4.88154419
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnCu
_chemical_formula_sum 'Lu2 Zn1 Cu1'
_cell_volume 82.25393388
_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
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Lu2ZnCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90354600
_cell_length_b 6.90354600
_cell_length_c 6.90354600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2ZnCu
_chemical_formula_sum 'Lu8 Zn4 Cu4'
_cell_volume 329.01573534
_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
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.227541278236329,
2.989323105586955,
7.3223162849999985
],
[
1.4091804260787768,
0.9964410351956526,
2.440772095
],
[
0,
0,
0
],
[
2.8183608521575523,
1.9928820703913044,
4.881544189999999
]
] |
[
[
4.2275412782363295,
0,
2.440772095
],
[
1.4091804260787757,
3.985764140782605,
2.440772095
],
[
0,
0,
4.881544189999999
]
] |
[
71,
71,
30,
29
] |
[
1,
1,
1
] | -0.323136
| 0
| 0
| 225
| 225
|
[
"Cu",
"Lu",
"Zn"
] |
mp-13797
|
mp-13797
|
K2NaCuF6
|
# generated using pymatgen
data_K2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91909470
_cell_length_b 5.91909470
_cell_length_c 5.91909470
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCuF6
_chemical_formula_sum 'K2 Na1 Cu1 F6'
_cell_volume 146.63946481
_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 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.76953500 0.23046500 0.76953500 1
F F5 1 0.23046500 0.23046500 0.76953500 1
F F6 1 0.76953500 0.76953500 0.23046500 1
F F7 1 0.76953500 0.23046500 0.23046500 1
F F8 1 0.23046500 0.76953500 0.23046500 1
F F9 1 0.23046500 0.76953500 0.76953500 1
|
# generated using pymatgen
data_K2NaCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37086400
_cell_length_b 8.37086400
_cell_length_c 8.37086400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaCuF6
_chemical_formula_sum 'K8 Na4 Cu4 F24'
_cell_volume 586.55785959
_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 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu12 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu13 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu14 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.50000000 0.26953500 1.0
F F17 1 0.73046500 0.50000000 0.00000000 1.0
F F18 1 0.76953500 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.23046500 0.00000000 1.0
F F20 1 0.00000000 0.50000000 0.73046500 1.0
F F21 1 0.00000000 0.76953500 0.00000000 1.0
F F22 1 0.00000000 0.00000000 0.76953500 1.0
F F23 1 0.73046500 0.00000000 0.50000000 1.0
F F24 1 0.76953500 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.73046500 0.50000000 1.0
F F26 1 0.00000000 0.00000000 0.23046500 1.0
F F27 1 0.00000000 0.26953500 0.50000000 1.0
F F28 1 0.50000000 0.50000000 0.76953500 1.0
F F29 1 0.23046500 0.50000000 0.50000000 1.0
F F30 1 0.26953500 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.23046500 0.50000000 1.0
F F32 1 0.50000000 0.50000000 0.23046500 1.0
F F33 1 0.50000000 0.76953500 0.50000000 1.0
F F34 1 0.50000000 0.00000000 0.26953500 1.0
F F35 1 0.23046500 0.00000000 0.00000000 1.0
F F36 1 0.26953500 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.73046500 0.00000000 1.0
F F38 1 0.50000000 0.00000000 0.73046500 1.0
F F39 1 0.50000000 0.26953500 0.00000000 1.0
|
[
[
5.126086377605831,
3.624690438553067,
8.87864205
],
[
1.7086954592019452,
1.2082301461843548,
2.9595473500000007
],
[
3.417390918403888,
2.416460292368711,
5.9190947
],
[
0,
0,
0
],
[
4.338497379595879,
1.1138190425615093,
4.323691510035499
],
[
1.5751779960199042,
1.11381904256151,
5.9190947
],
[
5.259603840787871,
3.7191015421759115,
5.9190947
],
[
2.496284457211896,
3.7191015421759124,
4.323691510035499
],
[
2.4962844572118947,
3.7191015421759124,
7.514497889964499
],
[
4.338497379595879,
1.1138190425615093,
7.514497889964499
]
] |
[
[
5.126086377605831,
0,
2.9595473499999994
],
[
1.708695459201942,
4.8329205847374235,
2.95954735
],
[
0,
0,
5.919094699999999
]
] |
[
19,
19,
11,
29,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.584633
| 0.7775
| 0
| 225
| 225
|
[
"K",
"Na",
"Cu",
"F"
] |
mp-867117
|
mp-867117
|
Sc2CuPt
|
# generated using pymatgen
data_Sc2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62870826
_cell_length_b 4.62870826
_cell_length_c 4.62870826
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuPt
_chemical_formula_sum 'Sc2 Cu1 Pt1'
_cell_volume 70.12363636
_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
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pt Pt3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc2CuPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54598200
_cell_length_b 6.54598200
_cell_length_c 6.54598200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2CuPt
_chemical_formula_sum 'Sc8 Cu4 Pt4'
_cell_volume 280.49454512
_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
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.008578939866865,
2.8344933513014428,
6.943062389999999
],
[
1.3361929799556216,
0.9448311171004804,
2.31435413
],
[
2.6723859599112436,
1.8896622342009626,
4.62870826
],
[
0,
0,
0
]
] |
[
[
4.008578939866866,
0,
2.3143541299999995
],
[
1.336192979955621,
3.7793244684019234,
2.31435413
],
[
0,
0,
4.628708259999999
]
] |
[
21,
21,
29,
78
] |
[
1,
1,
1
] | -0.799124
| 0
| 0
| 225
| 225
|
[
"Sc",
"Cu",
"Pt"
] |
mp-1207086
|
mp-1207086
|
MgAlB4
|
# generated using pymatgen
data_MgAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03908045
_cell_length_b 3.03908045
_cell_length_c 6.74385100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000973
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlB4
_chemical_formula_sum 'Mg1 Al1 B4'
_cell_volume 53.94149119
_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
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.33333300 0.66666700 0.23372700 1
B B3 1 0.66666700 0.33333300 0.76627300 1
B B4 1 0.66666700 0.33333300 0.23372700 1
B B5 1 0.33333300 0.66666700 0.76627300 1
|
# generated using pymatgen
data_MgAlB4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.03908045
_cell_length_b 3.03908045
_cell_length_c 6.74385100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAlB4
_chemical_formula_sum 'Mg1 Al1 B4'
_cell_volume 53.94149659
_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
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.33333333 0.66666667 0.23372700 1.0
B B3 1 0.66666667 0.33333333 0.76627300 1.0
B B4 1 0.66666667 0.33333333 0.23372700 1.0
B B5 1 0.33333333 0.66666667 0.76627300 1.0
|
[
[
0,
0,
3.3719255
],
[
0,
0,
0
],
[
1.5195400015228877,
0.8773070009564005,
5.1676309373230005
],
[
-6.839144065324492e-16,
1.754614001912801,
1.5762200626770007
],
[
-6.839144065324492e-16,
1.754614001912801,
5.1676309373230005
],
[
1.5195400015228877,
0.8773070009564005,
1.5762200626770009
]
] |
[
[
3.0390800030457754,
0,
8.60901298515999e-16
],
[
-1.5195400015228884,
2.6319210028692015,
1.860900072721899e-16
],
[
0,
0,
6.743851
]
] |
[
12,
13,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.145913
| 0
| 0
| 191
| 191
|
[
"Al",
"B",
"Mg"
] |
mp-31091
|
mp-31091
|
Lu2Pd2Pb
|
# generated using pymatgen
data_Lu2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88371800
_cell_length_b 7.88371800
_cell_length_c 3.50799900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Pd2Pb
_chemical_formula_sum 'Lu4 Pd4 Pb2'
_cell_volume 218.03269519
_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
Lu Lu0 1 0.66734000 0.16734000 0.50000000 1
Lu Lu1 1 0.16734000 0.33266000 0.50000000 1
Lu Lu2 1 0.83266000 0.66734000 0.50000000 1
Lu Lu3 1 0.33266000 0.83266000 0.50000000 1
Pd Pd4 1 0.37257700 0.12742300 0.00000000 1
Pd Pd5 1 0.12742300 0.62742300 0.00000000 1
Pd Pd6 1 0.62742300 0.87257700 0.00000000 1
Pd Pd7 1 0.87257700 0.37257700 0.00000000 1
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Lu2Pd2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88371800
_cell_length_b 7.88371800
_cell_length_c 3.50799900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2Pd2Pb
_chemical_formula_sum 'Lu4 Pd4 Pb2'
_cell_volume 218.03269519
_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
Lu Lu0 1 0.16734000 0.66734000 0.50000000 1.0
Lu Lu1 1 0.33266000 0.16734000 0.50000000 1.0
Lu Lu2 1 0.66734000 0.83266000 0.50000000 1.0
Lu Lu3 1 0.83266000 0.33266000 0.50000000 1.0
Pd Pd4 1 0.12742300 0.37257700 0.00000000 1.0
Pd Pd5 1 0.62742300 0.12742300 0.00000000 1.0
Pd Pd6 1 0.87257700 0.62742300 0.00000000 1.0
Pd Pd7 1 0.37257700 0.87257700 0.00000000 1.0
Pb Pb8 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.7539994999999995,
5.2611203701200004,
1.3192613701200004
],
[
1.7539994999999997,
1.31926137012,
2.6225976298800004
],
[
1.7539994999999993,
6.56445662988,
5.2611203701200004
],
[
1.7539994999999997,
2.62259762988,
6.56445662988
],
[
3.507999,
2.937292001286,
1.0045669987140005
],
[
3.507999,
1.004566998714,
4.946425998714
],
[
3.5079989999999994,
4.946425998714,
6.879151001286001
],
[
-4.2122651272881047e-16,
6.879151001286,
2.9372920012860004
],
[
0,
0,
0
],
[
3.5079989999999994,
3.941859,
3.9418590000000004
]
] |
[
[
3.507999,
0,
2.148029873381058e-16
],
[
-4.827385007040186e-16,
7.883718,
4.827385007040186e-16
],
[
0,
0,
7.883718
]
] |
[
71,
71,
71,
71,
46,
46,
46,
46,
82,
82
] |
[
1,
1,
1
] | -0.842275
| 0
| 0
| 127
| 127
|
[
"Lu",
"Pb",
"Pd"
] |
mp-1079133
|
mp-1079133
|
LuZnSn2
|
# generated using pymatgen
data_LuZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32791500
_cell_length_b 4.32791500
_cell_length_c 9.74529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnSn2
_chemical_formula_sum 'Lu2 Zn2 Sn4'
_cell_volume 182.53762304
_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
Lu Lu0 1 0.00000000 0.50000000 0.75076300 1
Lu Lu1 1 0.50000000 0.00000000 0.24923700 1
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1
Sn Sn6 1 0.00000000 0.50000000 0.31000300 1
Sn Sn7 1 0.50000000 0.00000000 0.68999700 1
|
# generated using pymatgen
data_LuZnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32791500
_cell_length_b 4.32791500
_cell_length_c 9.74529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuZnSn2
_chemical_formula_sum 'Lu2 Zn2 Sn4'
_cell_volume 182.53762304
_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
Lu Lu0 1 0.00000000 0.50000000 0.75076300 1.0
Lu Lu1 1 0.50000000 0.00000000 0.24923700 1.0
Zn Zn2 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn6 1 0.00000000 0.50000000 0.31000300 1.0
Sn Sn7 1 0.50000000 0.00000000 0.68999700 1.0
|
[
[
-1.3250418129329542e-16,
2.1639575,
7.316406159321999
],
[
2.1639575,
0,
2.4288878406779997
],
[
0,
0,
4.872647
],
[
2.1639575,
2.1639575,
4.872647
],
[
0,
0,
0
],
[
2.1639575,
2.1639575,
2.6500836258659084e-16
],
[
-1.3250418129329542e-16,
2.1639575,
3.0210703758819997
],
[
2.1639575,
0,
6.724223624117999
]
] |
[
[
4.327915,
0,
2.6500836258659084e-16
],
[
-2.6500836258659084e-16,
4.327915,
2.6500836258659084e-16
],
[
0,
0,
9.745294
]
] |
[
71,
71,
30,
30,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.375081
| 0
| 0.014665
| 129
| 129
|
[
"Lu",
"Sn",
"Zn"
] |
mp-1189987
|
mp-1189987
|
Dy4Ga12Fe
|
# generated using pymatgen
data_Dy4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44574174
_cell_length_b 7.44574174
_cell_length_c 7.44574174
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Ga12Fe
_chemical_formula_sum 'Dy4 Ga12 Fe1'
_cell_volume 317.76204005
_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
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1
Dy Dy1 1 0.00000000 0.50000000 0.00000000 1
Dy Dy2 1 0.50000000 0.00000000 0.00000000 1
Dy Dy3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.75000000 0.25000000 0.50000000 1
Ga Ga5 1 0.75000000 0.50000000 0.25000000 1
Ga Ga6 1 0.50000000 0.25000000 0.75000000 1
Ga Ga7 1 0.25000000 0.50000000 0.75000000 1
Ga Ga8 1 0.25000000 0.75000000 0.50000000 1
Ga Ga9 1 0.50000000 0.75000000 0.25000000 1
Ga Ga10 1 0.71836500 0.71836500 0.00000000 1
Ga Ga11 1 0.28163500 0.00000000 0.28163500 1
Ga Ga12 1 0.00000000 0.28163500 0.28163500 1
Ga Ga13 1 0.28163500 0.28163500 0.00000000 1
Ga Ga14 1 0.71836500 0.00000000 0.71836500 1
Ga Ga15 1 0.00000000 0.71836500 0.71836500 1
Fe Fe16 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy4Ga12Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.59760200
_cell_length_b 8.59760200
_cell_length_c 8.59760200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Ga12Fe
_chemical_formula_sum 'Dy8 Ga24 Fe2'
_cell_volume 635.52407928
_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 0.25000000 0.25000000 0.25000000 1.0
Dy Dy1 1 0.75000000 0.25000000 0.75000000 1.0
Dy Dy2 1 0.25000000 0.75000000 0.75000000 1.0
Dy Dy3 1 0.25000000 0.25000000 0.75000000 1.0
Dy Dy4 1 0.75000000 0.75000000 0.75000000 1.0
Dy Dy5 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy6 1 0.75000000 0.25000000 0.25000000 1.0
Dy Dy7 1 0.75000000 0.75000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.25000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.25000000 0.00000000 1.0
Ga Ga11 1 0.25000000 0.50000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga13 1 0.00000000 0.25000000 0.50000000 1.0
Ga Ga14 1 0.00000000 0.00000000 0.28163500 1.0
Ga Ga15 1 0.28163500 0.00000000 0.00000000 1.0
Ga Ga16 1 0.00000000 0.28163500 0.00000000 1.0
Ga Ga17 1 0.00000000 0.00000000 0.71836500 1.0
Ga Ga18 1 0.71836500 0.00000000 0.00000000 1.0
Ga Ga19 1 0.00000000 0.71836500 0.00000000 1.0
Ga Ga20 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga21 1 0.75000000 0.50000000 0.00000000 1.0
Ga Ga22 1 0.00000000 0.75000000 0.50000000 1.0
Ga Ga23 1 0.75000000 0.00000000 0.50000000 1.0
Ga Ga24 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga25 1 0.50000000 0.75000000 0.00000000 1.0
Ga Ga26 1 0.50000000 0.50000000 0.78163500 1.0
Ga Ga27 1 0.78163500 0.50000000 0.50000000 1.0
Ga Ga28 1 0.50000000 0.78163500 0.50000000 1.0
Ga Ga29 1 0.50000000 0.50000000 0.21836500 1.0
Ga Ga30 1 0.21836500 0.50000000 0.50000000 1.0
Ga Ga31 1 0.50000000 0.21836500 0.50000000 1.0
Fe Fe32 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe33 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.7549781587796605,
3.0397113365061967,
1.2409569563915657
],
[
5.264934476338983,
3.0397113365061963,
3.7228708691746975
],
[
3.509956317559321,
6.0794226730123935,
-1.2409569572168686
],
[
3.509956317559322,
9.263904957276129e-17,
-1.2409569572168682
],
[
0.8774890793898298,
4.559567004759295,
-1.2409569568042171
],
[
4.387445396949152,
1.5198556682530988,
1.240956955978914
],
[
4.440892098500626e-16,
3.0397113365061967,
3.7228708700000004
],
[
-0.8774890793898307,
4.5595670047592955,
1.2409569568042174
],
[
2.6324672381694914,
1.5198556682530984,
3.7228708695873483
],
[
3.5099563175593214,
3.0397113365061967,
-1.2409569572168688
],
[
4.4984828650551405,
4.367244468498548,
1.0839262626649084
],
[
2.521429770063501,
4.367244468498548,
-3.5658401770986448
],
[
5.0428595401270035,
7.880986905507386e-17,
3.5658401759129084
],
[
6.031386087622824,
1.7121782045138456,
-1.083926264315514
],
[
0.9885265474958193,
1.7121782045138452,
6.047754089881777
],
[
-1.5329032225676837,
6.0794226730123935,
-1.0839262631297775
],
[
0,
0,
0
]
] |
[
[
7.019912635118644,
0,
-2.4819139144337368
],
[
-3.5099563175593227,
6.0794226730123935,
-2.481913912783132
],
[
0,
0,
7.44574174
]
] |
[
66,
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
26
] |
[
1,
1,
1
] | -0.528719
| 0
| 0
| 229
| 229
|
[
"Dy",
"Fe",
"Ga"
] |
mp-8885
|
mp-8885
|
BaCdS2
|
# generated using pymatgen
data_BaCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22594200
_cell_length_b 7.46260800
_cell_length_c 14.26382700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdS2
_chemical_formula_sum 'Ba4 Cd4 S8'
_cell_volume 449.83187308
_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 0.15470000 0.64037000 1
Ba Ba1 1 0.25000000 0.84530000 0.35963000 1
Ba Ba2 1 0.75000000 0.65470000 0.85963000 1
Ba Ba3 1 0.25000000 0.34530000 0.14037000 1
Cd Cd4 1 0.75000000 0.32665800 0.38127900 1
Cd Cd5 1 0.75000000 0.82665800 0.11872100 1
Cd Cd6 1 0.25000000 0.67334200 0.61872100 1
Cd Cd7 1 0.25000000 0.17334200 0.88127900 1
S S8 1 0.75000000 0.26389900 0.96993700 1
S S9 1 0.25000000 0.73610100 0.03006300 1
S S10 1 0.75000000 0.76389900 0.53006300 1
S S11 1 0.25000000 0.23610100 0.46993700 1
S S12 1 0.25000000 0.42285500 0.73777600 1
S S13 1 0.75000000 0.07714500 0.23777600 1
S S14 1 0.25000000 0.92285500 0.76222400 1
S S15 1 0.75000000 0.57714500 0.26222400 1
|
# generated using pymatgen
data_BaCdS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22594200
_cell_length_b 7.46260800
_cell_length_c 14.26382700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCdS2
_chemical_formula_sum 'Ba4 Cd4 S8'
_cell_volume 449.83187308
_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 0.65470000 0.14037000 1.0
Ba Ba1 1 0.25000000 0.34530000 0.85963000 1.0
Ba Ba2 1 0.75000000 0.15470000 0.35963000 1.0
Ba Ba3 1 0.25000000 0.84530000 0.64037000 1.0
Cd Cd4 1 0.75000000 0.82665800 0.88127900 1.0
Cd Cd5 1 0.75000000 0.32665800 0.61872100 1.0
Cd Cd6 1 0.25000000 0.17334200 0.11872100 1.0
Cd Cd7 1 0.25000000 0.67334200 0.38127900 1.0
S S8 1 0.75000000 0.76389900 0.46993700 1.0
S S9 1 0.25000000 0.23610100 0.53006300 1.0
S S10 1 0.75000000 0.26389900 0.03006300 1.0
S S11 1 0.25000000 0.73610100 0.96993700 1.0
S S12 1 0.25000000 0.92285500 0.23777600 1.0
S S13 1 0.75000000 0.57714500 0.73777600 1.0
S S14 1 0.25000000 0.42285500 0.26222400 1.0
S S15 1 0.75000000 0.07714500 0.76222400 1.0
|
[
[
3.1694565,
1.1544654576000002,
9.134126895989999
],
[
1.0564854999999995,
6.308142542400001,
5.12970010401
],
[
3.1694564999999995,
4.8857694575999995,
12.26161360401
],
[
1.0564854999999997,
2.5768385424,
2.00221339599
],
[
3.1694565,
2.4377206040640003,
5.438497694733
],
[
3.1694564999999995,
6.169024604064,
1.6934158052670003
],
[
1.0564854999999997,
5.024887395936,
8.825329305267
],
[
1.0564855,
1.2935833959360001,
12.570411194733
],
[
3.1694565,
1.969374788592,
13.835013568899
],
[
1.0564854999999995,
5.4932332114080005,
0.42881343110100034
],
[
3.1694564999999995,
5.7006787885920005,
7.560726931101
],
[
1.0564855,
1.761929211408,
6.7031000688989995
],
[
1.0564854999999997,
3.15560110584,
10.523509228752
],
[
3.1694565,
0.5757028941600001,
3.3915957287519998
],
[
1.0564854999999995,
6.88690510584,
10.872231271248
],
[
3.1694564999999995,
4.307006894160001,
3.7403177712480002
]
] |
[
[
4.225942,
0,
2.587643171841182e-16
],
[
-4.569529500245716e-16,
7.462608,
4.569529500245716e-16
],
[
0,
0,
14.263827
]
] |
[
56,
56,
56,
56,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.593095
| 1.7378
| 0.020061
| 62
| 62
|
[
"Ba",
"Cd",
"S"
] |
mp-1218269
|
mp-1218269
|
SrLa3(Cu2O5)2
|
# generated using pymatgen
data_SrLa3(Cu2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90308400
_cell_length_b 5.48735300
_cell_length_c 10.62791545
_cell_angle_alpha 89.85411763
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3(Cu2O5)2
_chemical_formula_sum 'Sr1 La3 Cu4 O10'
_cell_volume 227.62370088
_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 0.50000000 0.19776800 0.13830300 1
La La1 1 0.50000000 0.80645400 0.86583300 1
La La2 1 0.50000000 0.68981200 0.35628700 1
La La3 1 0.50000000 0.30703700 0.63870900 1
Cu Cu4 1 0.00000000 0.21077200 0.39232600 1
Cu Cu5 1 0.00000000 0.79073400 0.60567200 1
Cu Cu6 1 0.00000000 0.71178200 0.10868500 1
Cu Cu7 1 0.00000000 0.28988100 0.89377900 1
O O8 1 0.50000000 0.21338900 0.40194500 1
O O9 1 0.50000000 0.78516300 0.60327600 1
O O10 1 0.50000000 0.70976200 0.10158000 1
O O11 1 0.50000000 0.28843300 0.88822700 1
O O12 1 0.00000000 0.49741300 0.50211500 1
O O13 1 0.00000000 0.98539800 0.99043900 1
O O14 1 0.00000000 0.45244600 0.22638900 1
O O15 1 0.00000000 0.56528800 0.78498800 1
O O16 1 0.00000000 0.93205000 0.28950000 1
O O17 1 0.00000000 0.06642000 0.71194700 1
|
# generated using pymatgen
data_SrLa3(Cu2O5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48735300
_cell_length_b 3.90308400
_cell_length_c 10.62791545
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.14588237
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrLa3(Cu2O5)2
_chemical_formula_sum 'Sr1 La3 Cu4 O10'
_cell_volume 227.62370090
_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 0.80223200 0.50000000 0.13830300 1.0
La La1 1 0.19354600 0.50000000 0.86583300 1.0
La La2 1 0.31018800 0.50000000 0.35628700 1.0
La La3 1 0.69296300 0.50000000 0.63870900 1.0
Cu Cu4 1 0.78922800 0.00000000 0.39232600 1.0
Cu Cu5 1 0.20926600 0.00000000 0.60567200 1.0
Cu Cu6 1 0.28821800 0.00000000 0.10868500 1.0
Cu Cu7 1 0.71011900 0.00000000 0.89377900 1.0
O O8 1 0.78661100 0.50000000 0.40194500 1.0
O O9 1 0.21483700 0.50000000 0.60327600 1.0
O O10 1 0.29023800 0.50000000 0.10158000 1.0
O O11 1 0.71156700 0.50000000 0.88822700 1.0
O O12 1 0.50258700 0.00000000 0.50211500 1.0
O O13 1 0.01460200 0.00000000 0.99043900 1.0
O O14 1 0.54755400 0.00000000 0.22638900 1.0
O O15 1 0.43471200 0.00000000 0.78498800 1.0
O O16 1 0.06795000 0.00000000 0.28950000 1.0
O O17 1 0.93358000 0.00000000 0.71194700 1.0
|
[
[
1.951542,
1.0852193104829937,
1.472635703374382
],
[
1.9515419999999999,
4.425283432184439,
9.2132672787935
],
[
1.9515419999999999,
3.785229678223448,
3.7962258108084272
],
[
1.951542,
1.6848149419156129,
6.792435012378322
],
[
-7.081989263550323e-17,
1.1565766175980012,
4.17255235493695
],
[
-2.656885021883458e-16,
4.339022522629847,
6.448078535642174
],
[
-2.3916044265786615e-16,
3.905786432861768,
1.1650396431104777
],
[
-9.74007045388966e-17,
1.5906742189945828,
9.503057711391687
],
[
1.951542,
1.17093697385146,
4.27481883703002
],
[
1.9515419999999999,
4.3084525781560155,
6.422536215074066
],
[
1.9515419999999999,
3.8947020157307075,
1.0895000814359992
],
[
1.951542,
1.5827285576055847,
9.444031294101194
],
[
-1.6713194947860045e-16,
2.72947187050118,
5.343385365067681
],
[
-3.3109606856337475e-16,
5.407209144610458,
10.54006942499203
],
[
-1.5202293067088086e-16,
2.4827228679603808,
2.4123644938786994
],
[
-1.8993811069847207e-16,
3.1019247481104655,
8.350684006784867
],
[
-3.131710138487123e-16,
5.114470785646183,
3.089803646535923
],
[
-2.2317277763887638e-17,
0.36446880487379374,
7.56744050699799
]
] |
[
[
3.903084,
0,
2.389949663701624e-16
],
[
-3.3600237524672744e-16,
5.487335213396473,
0.01397148625172819
],
[
0,
0,
10.62791545
]
] |
[
38,
57,
57,
57,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.414212
| 0
| 0.025609
| 6
| 6
|
[
"Cu",
"La",
"O",
"Sr"
] |
mp-1071627
|
mp-1071627
|
LaSiNi4
|
# generated using pymatgen
data_LaSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91997139
_cell_length_b 4.91997192
_cell_length_c 3.96935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.70749781
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiNi4
_chemical_formula_sum 'La1 Si1 Ni4'
_cell_volume 86.57233975
_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Ni Ni2 1 0.34349200 0.65650800 0.00000000 1
Ni Ni3 1 0.65650800 0.34349200 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LaSiNi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23565900
_cell_length_b 8.33140800
_cell_length_c 3.96935000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSiNi4
_chemical_formula_sum 'La2 Si2 Ni8'
_cell_volume 173.14467935
_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 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
Si Si2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni4 1 0.50000000 0.15650800 0.00000000 1.0
Ni Ni5 1 0.50000000 0.84349200 0.00000000 1.0
Ni Ni6 1 0.25000000 0.75000000 0.50000000 1.0
Ni Ni7 1 0.25000000 0.25000000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.65650800 0.00000000 1.0
Ni Ni9 1 0.00000000 0.34349200 0.00000000 1.0
Ni Ni10 1 0.75000000 0.25000000 0.50000000 1.0
Ni Ni11 1 0.75000000 0.75000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9846749999999997,
2.2164971999546,
1.3929003722677729
],
[
3.96935,
2.910296287495589,
0.2888707105813025
],
[
-9.323836847175225e-17,
1.522698112413611,
2.4969300339542433
],
[
1.984675,
0,
2.459985695
],
[
1.9846749999999997,
2.2164971999546,
3.852886067267773
]
] |
[
[
3.96935,
0,
2.430525886097773e-16
],
[
-2.7144262012434716e-16,
4.4329943999092,
-2.134170645464454
],
[
0,
0,
4.91997139
]
] |
[
57,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.541733
| 0
| 0
| 65
| 65
|
[
"La",
"Ni",
"Si"
] |
mp-10052
|
mp-10052
|
TiAs
|
# generated using pymatgen
data_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67042673
_cell_length_b 3.67042673
_cell_length_c 6.10615000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001313
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAs
_chemical_formula_sum 'Ti2 As2'
_cell_volume 71.24118924
_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 0.00000000 0.00000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
As As2 1 0.66666700 0.33333300 0.75000000 1
As As3 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_TiAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67042673
_cell_length_b 3.67042673
_cell_length_c 6.10615000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAs
_chemical_formula_sum 'Ti2 As2'
_cell_volume 71.24119872
_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 0.00000000 0.00000000 0.50000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0
As As2 1 0.66666667 0.33333333 0.75000000 1.0
As As3 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
0,
0,
3.053075
],
[
0,
0,
0
],
[
4.562858978959795e-16,
2.119122000793175,
1.5265375000000005
],
[
1.8352130007837637,
1.0595610003965874,
4.579612500000001
]
] |
[
[
3.6704260015675265,
0,
1.0397470641409683e-15
],
[
-1.835213000783763,
3.1786830011897615,
2.2474881731996934e-16
],
[
0,
0,
6.10615
]
] |
[
22,
22,
33,
33
] |
[
1,
1,
1
] | -0.906169
| 0
| 0.013956
| 194
| 194
|
[
"Ti",
"As"
] |
mp-1185475
|
mp-1185475
|
Lu3Mg
|
# generated using pymatgen
data_Lu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86429401
_cell_length_b 6.86429401
_cell_length_c 5.47131700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000014
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Mg
_chemical_formula_sum 'Lu6 Mg2'
_cell_volume 223.26171848
_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
Lu Lu0 1 0.16835600 0.33671300 0.25000000 1
Lu Lu1 1 0.16835600 0.83164400 0.25000000 1
Lu Lu2 1 0.66328700 0.83164400 0.25000000 1
Lu Lu3 1 0.33671300 0.16835600 0.75000000 1
Lu Lu4 1 0.83164400 0.16835600 0.75000000 1
Lu Lu5 1 0.83164400 0.66328700 0.75000000 1
Mg Mg6 1 0.66666700 0.33333300 0.25000000 1
Mg Mg7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Lu3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86429401
_cell_length_b 6.86429401
_cell_length_c 5.47131700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Mg
_chemical_formula_sum 'Lu6 Mg2'
_cell_volume 223.26171850
_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
Lu Lu0 1 0.16835650 0.33671300 0.25000000 1.0
Lu Lu1 1 0.16835650 0.83164350 0.25000000 1.0
Lu Lu2 1 0.66328700 0.83164350 0.25000000 1.0
Lu Lu3 1 0.33671300 0.16835650 0.75000000 1.0
Lu Lu4 1 0.83164350 0.16835650 0.75000000 1.0
Lu Lu5 1 0.83164350 0.66328700 0.75000000 1.0
Mg Mg6 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
4.103487750000002,
4.943834985659377,
-1.6986725051045828
],
[
4.103487750000002,
4.943834985659377,
1.6986793935587268
],
[
4.103487750000001,
2.0016419399723024,
0.000003437037939809795
],
[
1.3678292500000016,
3.943011043346734,
3.4321435824875883
],
[
1.3678292500000004,
1.0008179976596596,
1.7334676259668003
],
[
1.367829250000001,
1.0008179976596596,
5.130819524630108
],
[
4.103487750000001,
1.9815509944396787,
3.4321470098418425
],
[
1.3678292500000016,
3.963101988879358,
9.68368409784807e-9
]
] |
[
[
5.471317,
0,
3.3502154255852494e-16
],
[
2.2759512337917976e-15,
5.944652983319037,
-3.4321469904744735
],
[
0,
0,
6.864294009999999
]
] |
[
71,
71,
71,
71,
71,
71,
12,
12
] |
[
1,
1,
1
] | 0.010059
| 0
| 0.03309
| 194
| 194
|
[
"Lu",
"Mg"
] |
mp-19734
|
mp-19734
|
MgPbF6
|
# generated using pymatgen
data_MgPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69970540
_cell_length_b 5.69970540
_cell_length_c 5.69970552
_cell_angle_alpha 55.39562710
_cell_angle_beta 55.39562710
_cell_angle_gamma 55.39562399
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPbF6
_chemical_formula_sum 'Mg1 Pb1 F6'
_cell_volume 116.92746015
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.50000000 1
F F2 1 0.11625400 0.37126800 0.75708100 1
F F3 1 0.75708100 0.11625400 0.37126800 1
F F4 1 0.62873200 0.24291900 0.88374600 1
F F5 1 0.24291900 0.88374600 0.62873200 1
F F6 1 0.88374600 0.62873200 0.24291900 1
F F7 1 0.37126800 0.75708100 0.11625400 1
|
# generated using pymatgen
data_MgPbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29854017
_cell_length_b 5.29854017
_cell_length_c 14.42761912
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPbF6
_chemical_formula_sum 'Mg3 Pb3 F18'
_cell_volume 350.78237363
_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
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.33333333 1.0
Mg Mg2 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb3 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb4 1 1.00000000 0.00000000 0.50000000 1.0
Pb Pb5 1 0.66666667 0.33333333 0.83333333 1.0
F F6 1 0.99112000 0.36805300 0.25179900 1.0
F F7 1 0.37693300 0.00888000 0.25179900 1.0
F F8 1 0.03471967 0.71026633 0.08153433 1.0
F F9 1 0.28973367 0.32445333 0.08153433 1.0
F F10 1 0.67554667 0.96528033 0.08153433 1.0
F F11 1 0.63194700 0.62306700 0.25179900 1.0
F F12 1 0.65778667 0.70138633 0.58513233 1.0
F F13 1 0.04359967 0.34221333 0.58513233 1.0
F F14 1 0.70138633 0.04359967 0.41486767 1.0
F F15 1 0.95640033 0.65778667 0.41486767 1.0
F F16 1 0.34221333 0.29861367 0.41486767 1.0
F F17 1 0.29861367 0.95640033 0.58513233 1.0
F F18 1 0.32445333 0.03471967 0.91846567 1.0
F F19 1 0.71026633 0.67554667 0.91846567 1.0
F F20 1 0.36805300 0.37693300 0.74820100 1.0
F F21 1 0.62306700 0.99112000 0.74820100 1.0
F F22 1 0.00888000 0.63194700 0.74820100 1.0
F F23 1 0.96528033 0.28973367 0.91846567 1.0
|
[
[
0,
0,
0
],
[
3.195320536627322,
2.1864158720079843,
5.312658156772181
],
[
1.939307148938735,
0.5083591815688325,
5.506212263336608
],
[
1.8318649818096733,
3.3105878295913533,
6.456394601881472
],
[
2.2080021523071025,
2.7493392480786483,
3.5408718562104293
],
[
4.558776091444971,
1.0622439144246154,
4.1689217116628905
],
[
4.451333924315909,
3.8644725624471357,
5.119104050207755
],
[
4.182638920947541,
1.6234924959373205,
7.084444457333935
]
] |
[
[
4.691387773253976,
0,
2.4628053967721812
],
[
1.6992533000006678,
4.3728317440159685,
2.462805396772181
],
[
0,
0,
5.69970552
]
] |
[
12,
82,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.859442
| 3.0598
| 0
| 148
| 148
|
[
"Mg",
"Pb",
"F"
] |
mp-1029396
|
mp-1029396
|
SrHfN2
|
# generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04317700
_cell_length_b 4.04317700
_cell_length_c 8.29149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfN2
_chemical_formula_sum 'Sr2 Hf2 N4'
_cell_volume 135.54344153
_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 0.50000000 0.14169300 1
Sr Sr1 1 0.50000000 0.00000000 0.85830700 1
Hf Hf2 1 0.00000000 0.50000000 0.59255200 1
Hf Hf3 1 0.50000000 0.00000000 0.40744800 1
N N4 1 0.00000000 0.00000000 0.50000000 1
N N5 1 0.50000000 0.50000000 0.50000000 1
N N6 1 0.00000000 0.50000000 0.83468100 1
N N7 1 0.50000000 0.00000000 0.16531900 1
|
# generated using pymatgen
data_SrHfN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04317700
_cell_length_b 4.04317700
_cell_length_c 8.29149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrHfN2
_chemical_formula_sum 'Sr2 Hf2 N4'
_cell_volume 135.54344153
_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 0.50000000 0.14169300 1.0
Sr Sr1 1 0.50000000 0.00000000 0.85830700 1.0
Hf Hf2 1 0.00000000 0.50000000 0.59255200 1.0
Hf Hf3 1 0.50000000 0.00000000 0.40744800 1.0
N N4 1 0.00000000 0.00000000 0.50000000 1.0
N N5 1 0.50000000 0.50000000 0.50000000 1.0
N N6 1 0.00000000 0.50000000 0.83468100 1.0
N N7 1 0.50000000 0.00000000 0.16531900 1.0
|
[
[
-1.2378659428590495e-16,
2.0215885,
1.1748472261140004
],
[
2.0215885,
0,
7.116650773886001
],
[
-1.2378659428590495e-16,
2.0215885,
4.913143722896001
],
[
2.0215885,
0,
3.378354277104
],
[
0,
0,
4.145749
],
[
2.0215885,
2.0215885,
4.145749
],
[
-1.2378659428590495e-16,
2.0215885,
6.920755842138001
],
[
2.0215885,
0,
1.3707421578620003
]
] |
[
[
4.043177,
0,
2.475731885718099e-16
],
[
-2.475731885718099e-16,
4.043177,
2.475731885718099e-16
],
[
0,
0,
8.291498
]
] |
[
38,
38,
72,
72,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.590397
| 1.5457
| 0
| 129
| 129
|
[
"Sr",
"Hf",
"N"
] |
mp-1224653
|
mp-1224653
|
GdTa4O12
|
# generated using pymatgen
data_GdTa4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58842241
_cell_length_b 5.58842241
_cell_length_c 7.94300600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.05060272
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTa4O12
_chemical_formula_sum 'Gd1 Ta4 O12'
_cell_volume 248.06367477
_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
Gd Gd0 1 0.71347400 0.28652600 0.00000000 1
Ta Ta1 1 0.74760900 0.75790300 0.25725300 1
Ta Ta2 1 0.24209700 0.25239100 0.25725300 1
Ta Ta3 1 0.74760900 0.75790300 0.74274700 1
Ta Ta4 1 0.24209700 0.25239100 0.74274700 1
O O5 1 0.99816700 0.00183300 0.23619300 1
O O6 1 0.99816700 0.00183300 0.76380700 1
O O7 1 0.51396600 0.01107800 0.22834500 1
O O8 1 0.98892200 0.48603400 0.77165500 1
O O9 1 0.51396600 0.01107800 0.77165500 1
O O10 1 0.98892200 0.48603400 0.22834500 1
O O11 1 0.75212600 0.72973300 0.00000000 1
O O12 1 0.27026700 0.24787400 0.00000000 1
O O13 1 0.74049100 0.73945500 0.50000000 1
O O14 1 0.26054500 0.25950900 0.50000000 1
O O15 1 0.51323700 0.48676300 0.22646700 1
O O16 1 0.51323700 0.48676300 0.77353300 1
|
# generated using pymatgen
data_GdTa4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89973199
_cell_length_b 7.90671199
_cell_length_c 7.94300600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdTa4O12
_chemical_formula_sum 'Gd2 Ta8 O24'
_cell_volume 496.12734878
_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
Gd Gd0 1 0.50000000 0.21347400 0.00000000 1.0
Gd Gd1 1 0.00000000 0.71347400 0.00000000 1.0
Ta Ta2 1 0.75275600 0.99485300 0.74274700 1.0
Ta Ta3 1 0.24724400 0.99485300 0.74274700 1.0
Ta Ta4 1 0.75275600 0.99485300 0.25725300 1.0
Ta Ta5 1 0.24724400 0.99485300 0.25725300 1.0
Ta Ta6 1 0.25275600 0.49485300 0.74274700 1.0
Ta Ta7 1 0.74724400 0.49485300 0.74274700 1.0
Ta Ta8 1 0.25275600 0.49485300 0.25725300 1.0
Ta Ta9 1 0.74724400 0.49485300 0.25725300 1.0
O O10 1 0.50000000 0.49816700 0.76380700 1.0
O O11 1 0.50000000 0.49816700 0.23619300 1.0
O O12 1 0.26252200 0.25144400 0.77165500 1.0
O O13 1 0.73747800 0.25144400 0.22834500 1.0
O O14 1 0.26252200 0.25144400 0.22834500 1.0
O O15 1 0.73747800 0.25144400 0.77165500 1.0
O O16 1 0.74092950 0.01119650 0.00000000 1.0
O O17 1 0.25907050 0.01119650 0.00000000 1.0
O O18 1 0.73997300 0.00051800 0.50000000 1.0
O O19 1 0.26002700 0.00051800 0.50000000 1.0
O O20 1 0.50000000 0.01323700 0.77353300 1.0
O O21 1 0.50000000 0.01323700 0.22646700 1.0
O O22 1 0.00000000 0.99816700 0.76380700 1.0
O O23 1 0.00000000 0.99816700 0.23619300 1.0
O O24 1 0.76252200 0.75144400 0.77165500 1.0
O O25 1 0.23747800 0.75144400 0.22834500 1.0
O O26 1 0.76252200 0.75144400 0.22834500 1.0
O O27 1 0.23747800 0.75144400 0.77165500 1.0
O O28 1 0.24092950 0.51119650 0.00000000 1.0
O O29 1 0.75907050 0.51119650 0.00000000 1.0
O O30 1 0.23997300 0.50051800 0.50000000 1.0
O O31 1 0.76002700 0.50051800 0.50000000 1.0
O O32 1 0.00000000 0.51323700 0.77353300 1.0
O O33 1 0.00000000 0.51323700 0.22646700 1.0
|
[
[
3.9907155164171213,
3.9871925355186177,
4.882904480574165e-16
],
[
1.3566302029363277,
4.177953260085915,
2.043362122518
],
[
4.179149784689183,
1.3529397725375427,
2.0433621225180003
],
[
1.3566302029363277,
4.177953260085915,
5.899643877481999
],
[
4.179149784689183,
1.3529397725375427,
5.899643877482
],
[
5.583105389790699,
5.578176656193515,
1.8760824161580003
],
[
5.583105389790699,
5.578176656193515,
6.066923583842
],
[
5.529050599718027,
2.872257992176816,
1.8137457050700003
],
[
2.8771400407777654,
5.526511711162765,
6.12926029493
],
[
5.529050599718027,
2.872257992176816,
6.12926029493
],
[
2.8771400407777654,
5.526511711162765,
1.81374570507
],
[
1.5140783563539586,
4.2031961542669745,
3.4985489033991875e-16
],
[
4.204531724708912,
1.5103655704300512,
3.4985489033991865e-16
],
[
1.4596902879193883,
4.1381748848853865,
3.971503
],
[
4.139462446016439,
1.4560349489493636,
3.971503
],
[
2.870718287561108,
2.8681840338288,
1.798828739802
],
[
2.870718287561108,
2.8681840338288,
6.144177260197999
]
] |
[
[
5.58842241,
0,
3.4219218083449187e-16
],
[
0.0049356050322532504,
5.588420230475977,
3.4219218083449187e-16
],
[
0,
0,
7.943006
]
] |
[
64,
73,
73,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.314202
| 0
| 0.05517
| 38
| 38
|
[
"Gd",
"O",
"Ta"
] |
mvc-14665
|
mvc-14665
|
ZnSbF6
|
# generated using pymatgen
data_ZnSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71605372
_cell_length_b 5.71605372
_cell_length_c 5.71605366
_cell_angle_alpha 58.07274346
_cell_angle_beta 58.07274346
_cell_angle_gamma 58.07274553
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSbF6
_chemical_formula_sum 'Zn1 Sb1 F6'
_cell_volume 126.22480688
_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
Zn Zn0 1 0.50000000 0.50000000 0.50000000 1
Sb Sb1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.65841700 0.84177400 0.24847100 1
F F3 1 0.84177400 0.24847100 0.65841700 1
F F4 1 0.75152900 0.34158300 0.15822600 1
F F5 1 0.15822600 0.75152900 0.34158300 1
F F6 1 0.34158300 0.15822600 0.75152900 1
F F7 1 0.24847100 0.65841700 0.84177400 1
|
# generated using pymatgen
data_ZnSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54874189
_cell_length_b 5.54874189
_cell_length_c 14.20189496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSbF6
_chemical_formula_sum 'Zn3 Sb3 F18'
_cell_volume 378.67442536
_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
Zn Zn0 1 0.33333333 0.66666667 0.16666667 1.0
Zn Zn1 1 1.00000000 0.00000000 0.50000000 1.0
Zn Zn2 1 0.66666667 0.33333333 0.83333333 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb4 1 0.66666667 0.33333333 0.33333333 1.0
Sb Sb5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.40886300 0.00108300 0.24955400 1.0
F F7 1 0.59222000 0.59113700 0.24955400 1.0
F F8 1 0.66774967 0.92555333 0.08377933 1.0
F F9 1 0.07444667 0.74219633 0.08377933 1.0
F F10 1 0.25780367 0.33225033 0.08377933 1.0
F F11 1 0.99891700 0.40778000 0.24955400 1.0
F F12 1 0.07552967 0.33441633 0.58288733 1.0
F F13 1 0.25888667 0.92447033 0.58288733 1.0
F F14 1 0.33441633 0.25888667 0.41711267 1.0
F F15 1 0.74111333 0.07552967 0.41711267 1.0
F F16 1 0.92447033 0.66558367 0.41711267 1.0
F F17 1 0.66558367 0.74111333 0.58288733 1.0
F F18 1 0.74219633 0.66774967 0.91622067 1.0
F F19 1 0.92555333 0.25780367 0.91622067 1.0
F F20 1 0.00108300 0.59222000 0.75044600 1.0
F F21 1 0.40778000 0.40886300 0.75044600 1.0
F F22 1 0.59113700 0.99891700 0.75044600 1.0
F F23 1 0.33225033 0.07444667 0.91622067 1.0
|
[
[
3.264727436595738,
2.2759230757501245,
5.551190381846104
],
[
0,
0,
0
],
[
5.1886294561159705,
2.9970128875323403,
5.476921216804637
],
[
2.61801653496867,
3.83162574233297,
4.372869591379534
],
[
2.9182912468113624,
3.42084438639083,
7.223321561688518
],
[
3.9114383382228057,
0.7202204091672784,
6.729511172312671
],
[
1.3408254170755072,
1.5548332639679097,
5.62545954688757
],
[
3.6111636263801143,
1.1310017651094184,
3.879059202003689
]
] |
[
[
4.851330283948019,
0,
2.6931635518461032
],
[
1.6781245892434575,
4.551846151500249,
2.693163551846103
],
[
0,
0,
5.71605366
]
] |
[
30,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.575197
| 0
| 0.063632
| 148
| 148
|
[
"F",
"Sb",
"Zn"
] |
mvc-11094
|
mvc-11094
|
CaLa2VO6
|
# generated using pymatgen
data_CaLa2VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69177148
_cell_length_b 5.69177148
_cell_length_c 5.69177120
_cell_angle_alpha 62.37379971
_cell_angle_beta 62.37379971
_cell_angle_gamma 62.37379654
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa2VO6
_chemical_formula_sum 'Ca1 La2 V1 O6'
_cell_volume 137.28887287
_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 0.50000000 0.50000000 0.50000000 1
La La1 1 0.76139200 0.76139200 0.76139200 1
La La2 1 0.23860800 0.23860800 0.23860800 1
V V3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.78575500 0.32935800 0.13113900 1
O O5 1 0.13113900 0.78575500 0.32935800 1
O O6 1 0.32935800 0.13113900 0.78575500 1
O O7 1 0.21424500 0.67064200 0.86886100 1
O O8 1 0.67064200 0.86886100 0.21424500 1
O O9 1 0.86886100 0.21424500 0.67064200 1
|
# generated using pymatgen
data_CaLa2VO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89475606
_cell_length_b 5.89475606
_cell_length_c 13.68655931
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLa2VO6
_chemical_formula_sum 'Ca3 La6 V3 O18'
_cell_volume 411.86661565
_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 0.33333333 0.66666667 0.16666667 1.0
Ca Ca1 1 1.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.66666667 0.33333333 0.83333333 1.0
La La3 1 0.33333333 0.66666667 0.42805867 1.0
La La4 1 0.33333333 0.66666667 0.90527467 1.0
La La5 1 0.00000000 0.00000000 0.76139200 1.0
La La6 1 0.00000000 0.00000000 0.23860800 1.0
La La7 1 0.66666667 0.33333333 0.09472533 1.0
La La8 1 0.66666667 0.33333333 0.57194133 1.0
V V9 1 0.00000000 0.00000000 0.00000000 1.0
V V10 1 0.66666667 0.33333333 0.33333333 1.0
V V11 1 0.33333333 0.66666667 0.66666667 1.0
O O12 1 0.70367100 0.95094500 0.08208400 1.0
O O13 1 0.04905500 0.75272600 0.08208400 1.0
O O14 1 0.24727400 0.29632900 0.08208400 1.0
O O15 1 0.96299567 0.38238833 0.25124933 1.0
O O16 1 0.41939267 0.03700433 0.25124933 1.0
O O17 1 0.61761167 0.58060733 0.25124933 1.0
O O18 1 0.37033767 0.28427833 0.41541733 1.0
O O19 1 0.71572167 0.08605933 0.41541733 1.0
O O20 1 0.91394067 0.62966233 0.41541733 1.0
O O21 1 0.62966233 0.71572167 0.58458267 1.0
O O22 1 0.08605933 0.37033767 0.58458267 1.0
O O23 1 0.28427833 0.91394067 0.58458267 1.0
O O24 1 0.03700433 0.61761167 0.74875067 1.0
O O25 1 0.38238833 0.41939267 0.74875067 1.0
O O26 1 0.58060733 0.96299567 0.74875067 1.0
O O27 1 0.29632900 0.04905500 0.91791600 1.0
O O28 1 0.75272600 0.70367100 0.91791600 1.0
O O29 1 0.95094500 0.24727400 0.91791600 1.0
|
[
[
3.320221599600335,
2.3915575476171926,
5.485167041926683
],
[
1.5844628708748736,
1.1412895266436864,
2.617609475080083
],
[
5.055980328325797,
3.641825568590699,
8.352724608773283
],
[
0,
0,
0
],
[
3.72422879164068,
1.024758493578491,
7.280823853905377
],
[
2.46848403891748,
4.1558621647604435,
6.675762386549843
],
[
5.452951149153615,
3.207757873698179,
5.282615218434455
],
[
2.91621440755999,
3.7583566016558945,
3.68951022994799
],
[
1.187492050047054,
1.5753572215362068,
5.687718865418913
],
[
4.17195916028319,
0.6272529304739426,
4.294571697303525
]
] |
[
[
5.042861890914999,
0,
2.6392814419266832
],
[
1.5975813082856707,
4.783115095234385,
2.6392814419266832
],
[
0,
0,
5.6917712
]
] |
[
20,
57,
57,
23,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.375382
| 1.7854
| 0.04155
| 148
| 148
|
[
"Ca",
"La",
"O",
"V"
] |
mp-1102344
|
mp-1102344
|
Sm2Al
|
# generated using pymatgen
data_Sm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20815200
_cell_length_b 6.66495200
_cell_length_c 9.65379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Al
_chemical_formula_sum 'Sm8 Al4'
_cell_volume 335.10347301
_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
Sm Sm0 1 0.25000000 0.19208700 0.92517400 1
Sm Sm1 1 0.25000000 0.69208700 0.57482600 1
Sm Sm2 1 0.75000000 0.80791300 0.07482600 1
Sm Sm3 1 0.75000000 0.30791300 0.42517400 1
Sm Sm4 1 0.25000000 0.02557600 0.29274000 1
Sm Sm5 1 0.25000000 0.52557600 0.20726000 1
Sm Sm6 1 0.75000000 0.97442400 0.70726000 1
Sm Sm7 1 0.75000000 0.47442400 0.79274000 1
Al Al8 1 0.25000000 0.21007400 0.60166000 1
Al Al9 1 0.25000000 0.71007400 0.89834000 1
Al Al10 1 0.75000000 0.78992600 0.39834000 1
Al Al11 1 0.75000000 0.28992600 0.10166000 1
|
# generated using pymatgen
data_Sm2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20815200
_cell_length_b 6.66495200
_cell_length_c 9.65379900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Al
_chemical_formula_sum 'Sm8 Al4'
_cell_volume 335.10347301
_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
Sm Sm0 1 0.25000000 0.69208700 0.42517400 1.0
Sm Sm1 1 0.25000000 0.19208700 0.07482600 1.0
Sm Sm2 1 0.75000000 0.30791300 0.57482600 1.0
Sm Sm3 1 0.75000000 0.80791300 0.92517400 1.0
Sm Sm4 1 0.25000000 0.52557600 0.79274000 1.0
Sm Sm5 1 0.25000000 0.02557600 0.70726000 1.0
Sm Sm6 1 0.75000000 0.47442400 0.20726000 1.0
Sm Sm7 1 0.75000000 0.97442400 0.29274000 1.0
Al Al8 1 0.25000000 0.71007400 0.10166000 1.0
Al Al9 1 0.25000000 0.21007400 0.39834000 1.0
Al Al10 1 0.75000000 0.28992600 0.89834000 1.0
Al Al11 1 0.75000000 0.78992600 0.60166000 1.0
|
[
[
1.302038,
1.2802506348240001,
8.931443836026
],
[
1.3020379999999998,
4.612726634824,
5.549254663974
],
[
3.9061139999999996,
5.384701365176,
0.7223551639740006
],
[
3.906114,
2.052225365176,
4.104544336026
],
[
1.302038,
0.17046281235200003,
2.82605311926
],
[
1.3020379999999998,
3.5029388123520007,
2.00084638074
],
[
3.9061139999999996,
6.494489187648,
6.82774588074
],
[
3.906114,
3.162013187648,
7.65295261926
],
[
1.302038,
1.4001331264480001,
5.8083047063399995
],
[
1.3020379999999998,
4.732609126448001,
8.67239379366
],
[
3.9061139999999996,
5.2648188735520005,
3.8454942936600007
],
[
3.906114,
1.9323428735520003,
0.9814052063400003
]
] |
[
[
5.208152,
0,
3.189073338136443e-16
],
[
-4.0811060666353753e-16,
6.664952,
4.0811060666353753e-16
],
[
0,
0,
9.653799
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.258529
| 0
| 0.01126
| 62
| 62
|
[
"Al",
"Sm"
] |
mp-8310
|
mp-8310
|
Li(NiP)2
|
# generated using pymatgen
data_Li(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29320337
_cell_length_b 5.29320337
_cell_length_c 5.29320337
_cell_angle_alpha 138.27233396
_cell_angle_beta 138.27233396
_cell_angle_gamma 60.48616156
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(NiP)2
_chemical_formula_sum 'Li1 Ni2 P2'
_cell_volume 65.00382914
_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
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
P P3 1 0.38165500 0.38165500 0.00000000 1
P P4 1 0.61834500 0.61834500 0.00000000 1
|
# generated using pymatgen
data_Li(NiP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77033000
_cell_length_b 3.77033000
_cell_length_c 9.14555800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li(NiP)2
_chemical_formula_sum 'Li2 Ni4 P4'
_cell_volume 130.00765810
_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 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
P P6 1 0.00000000 0.00000000 0.61834500 1.0
P P7 1 0.50000000 0.50000000 0.88165500 1.0
P P8 1 0.50000000 0.50000000 0.11834500 1.0
P P9 1 0.00000000 0.00000000 0.38165500 1.0
|
[
[
0,
0,
0
],
[
2.514382334497522,
0.8714339514919459,
1.3038053380931311
],
[
0.4969320575872247,
2.614301854475838,
1.3038053382151156
],
[
1.1492831943111044,
1.3303484990266343,
3.015385184843774
],
[
1.8620311977736428,
2.155387306941149,
-0.40777450853552677
]
] |
[
[
3.523107472952671,
0,
-1.3427963469678608
],
[
-0.511793080867924,
3.4857358059677837,
-1.3427963467238921
],
[
0,
0,
5.29320337
]
] |
[
3,
28,
28,
15,
15
] |
[
1,
1,
1
] | -0.603609
| 0
| 0
| 139
| 139
|
[
"Li",
"Ni",
"P"
] |
mp-5766
|
mp-5766
|
CeCuS2
|
# generated using pymatgen
data_CeCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19878900
_cell_length_b 6.45763000
_cell_length_c 6.89906115
_cell_angle_alpha 82.19663892
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuS2
_chemical_formula_sum 'Ce4 Cu4 S8'
_cell_volume 317.74757181
_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
Ce Ce0 1 0.55191000 0.68899900 0.19951800 1
Ce Ce1 1 0.05191000 0.31100100 0.30048200 1
Ce Ce2 1 0.44809000 0.31100100 0.80048200 1
Ce Ce3 1 0.94809000 0.68899900 0.69951800 1
Cu Cu4 1 0.83369900 0.06924000 0.96109200 1
Cu Cu5 1 0.16630100 0.93076000 0.03890800 1
Cu Cu6 1 0.33369900 0.93076000 0.53890800 1
Cu Cu7 1 0.66630100 0.06924000 0.46109200 1
S S8 1 0.88358200 0.90949000 0.28325000 1
S S9 1 0.38358200 0.09051000 0.21675000 1
S S10 1 0.11641800 0.09051000 0.71675000 1
S S11 1 0.61641800 0.90949000 0.78325000 1
S S12 1 0.72659100 0.41224900 0.49996600 1
S S13 1 0.77340900 0.41224900 0.99996600 1
S S14 1 0.27340900 0.58775100 0.50003400 1
S S15 1 0.22659100 0.58775100 0.00003400 1
|
# generated using pymatgen
data_CeCuS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45763000
_cell_length_b 7.19878900
_cell_length_c 6.89906115
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.80336108
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeCuS2
_chemical_formula_sum 'Ce4 Cu4 S8'
_cell_volume 317.74757172
_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
Ce Ce0 1 0.31100100 0.44809000 0.19951800 1.0
Ce Ce1 1 0.68899900 0.94809000 0.30048200 1.0
Ce Ce2 1 0.68899900 0.55191000 0.80048200 1.0
Ce Ce3 1 0.31100100 0.05191000 0.69951800 1.0
Cu Cu4 1 0.93076000 0.16630100 0.96109200 1.0
Cu Cu5 1 0.06924000 0.83369900 0.03890800 1.0
Cu Cu6 1 0.06924000 0.66630100 0.53890800 1.0
Cu Cu7 1 0.93076000 0.33369900 0.46109200 1.0
S S8 1 0.09051000 0.11641800 0.28325000 1.0
S S9 1 0.90949000 0.61641800 0.21675000 1.0
S S10 1 0.90949000 0.88358200 0.71675000 1.0
S S11 1 0.09051000 0.38358200 0.78325000 1.0
S S12 1 0.58775100 0.27340900 0.49996600 1.0
S S13 1 0.58775100 0.22659100 0.99996600 1.0
S S14 1 0.41224900 0.72659100 0.50003400 1.0
S S15 1 0.41224900 0.77340900 0.00003400 1.0
|
[
[
1.821438682475625,
1.3637404452799,
3.2257053630100008
],
[
4.167835817884304,
2.053847053792615,
6.82509986301
],
[
3.6994803182442326,
5.471434552865129,
3.9730836369900007
],
[
1.353083182835554,
4.781327944352415,
0.3736891369900013
],
[
5.11023825107985,
6.5692320093172025,
1.197165809489001
],
[
0.4106807496400088,
0.26594298882782674,
6.001623190510999
],
[
-0.05767475000006218,
3.683530487900342,
4.796560309489
],
[
5.578593750719921,
3.1516445102446884,
2.4022286905110004
],
[
0.31915670075390046,
1.9360633182245794,
0.838068617802001
],
[
5.67011779960603,
1.4815241808479351,
4.437463117802
],
[
5.201762299965959,
4.899111679920449,
6.360720382198
],
[
-0.1491987988861705,
5.353650817297095,
2.7613258821980002
],
[
3.3271548386639047,
3.4173551031225777,
1.9682137017010004
],
[
2.858799339023834,
6.834942602195093,
1.6311807982990005
],
[
2.1937641620559543,
3.417819895022452,
5.230575298299
],
[
2.662119661696025,
0.00023239594993702204,
5.567608201701
]
] |
[
[
6.45763,
0,
3.954157954788961e-16
],
[
-0.9367109992801418,
6.83517499814503,
4.2244565772346786e-16
],
[
0,
0,
7.198789
]
] |
[
58,
58,
58,
58,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.601103
| 0
| 0
| 14
| 14
|
[
"Ce",
"Cu",
"S"
] |
mp-1054
|
mp-1054
|
ErTl
|
# generated using pymatgen
data_ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703000
_cell_length_b 3.52703000
_cell_length_c 4.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTl
_chemical_formula_sum 'Er1 Tl1'
_cell_volume 53.42894785
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ErTl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52703000
_cell_length_b 3.52703000
_cell_length_c 4.29495200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErTl
_chemical_formula_sum 'Er1 Tl1'
_cell_volume 53.42894785
_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
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.763515,
1.763515,
2.147476
]
] |
[
[
3.52703,
0,
2.1596829999983446e-16
],
[
-2.1596829999983446e-16,
3.52703,
2.1596829999983446e-16
],
[
0,
0,
4.294952
]
] |
[
68,
81
] |
[
1,
1,
1
] | -0.307484
| 0
| 0
| 123
| 123
|
[
"Er",
"Tl"
] |
mp-1112896
|
mp-1112896
|
Cs2AlInI6
|
# generated using pymatgen
data_Cs2AlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64275123
_cell_length_b 8.64275123
_cell_length_c 8.64275123
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlInI6
_chemical_formula_sum 'Cs2 Al1 In1 I6'
_cell_volume 456.50027064
_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
In In3 1 0.50000000 0.50000000 0.50000000 1
I I4 1 0.77077900 0.22922100 0.22922100 1
I I5 1 0.22922100 0.22922100 0.77077900 1
I I6 1 0.22922100 0.77077900 0.77077900 1
I I7 1 0.22922100 0.77077900 0.22922100 1
I I8 1 0.77077900 0.22922100 0.77077900 1
I I9 1 0.77077900 0.77077900 0.22922100 1
|
# generated using pymatgen
data_Cs2AlInI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.22269601
_cell_length_b 12.22269601
_cell_length_c 12.22269601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AlInI6
_chemical_formula_sum 'Cs8 Al4 In4 I24'
_cell_volume 1826.00108513
_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
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
I I16 1 0.00000000 0.22922100 0.00000000 1.0
I I17 1 0.72922100 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.77077900 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.72922100 1.0
I I20 1 0.00000000 0.50000000 0.27077900 1.0
I I21 1 0.77077900 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.72922100 0.50000000 1.0
I I23 1 0.72922100 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.27077900 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.22922100 1.0
I I26 1 0.00000000 0.00000000 0.77077900 1.0
I I27 1 0.77077900 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.22922100 0.50000000 1.0
I I29 1 0.22922100 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.77077900 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.22922100 1.0
I I32 1 0.50000000 0.50000000 0.77077900 1.0
I I33 1 0.27077900 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.72922100 0.00000000 1.0
I I35 1 0.22922100 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.27077900 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.72922100 1.0
I I38 1 0.50000000 0.00000000 0.27077900 1.0
I I39 1 0.27077900 0.50000000 0.00000000 1.0
|
[
[
2.494947374589737,
1.7641942072759722,
4.321375615000002
],
[
7.484842123769203,
5.292582621827922,
12.964126845000001
],
[
0,
0,
0
],
[
4.98989474917947,
3.528388414551947,
8.64275123
],
[
3.6387360388914023,
5.439215387559873,
6.30247569469183
],
[
2.287577328603335,
1.617561441544024,
8.642751230000002
],
[
6.341053459467538,
1.6175614415440231,
10.983026765308171
],
[
3.6387360388914023,
5.439215387559873,
10.983026765308171
],
[
6.341053459467538,
1.6175614415440231,
6.3024756946918306
],
[
7.692212169755605,
5.439215387559871,
8.642751230000002
]
] |
[
[
7.484842123769203,
0,
4.321375615000001
],
[
2.4949473745897346,
7.056776829103899,
4.321375615000001
],
[
0,
0,
8.64275123
]
] |
[
55,
55,
13,
49,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.185538
| 1.4712
| 0.043304
| 225
| 225
|
[
"Al",
"Cs",
"I",
"In"
] |
mp-557837
|
mp-557837
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12072022
_cell_length_b 5.12072022
_cell_length_c 8.79883283
_cell_angle_alpha 70.27592309
_cell_angle_beta 70.27592309
_cell_angle_gamma 57.45110296
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 179.50274226
_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
Si Si0 1 0.04912500 0.32623600 0.18685000 1
Si Si1 1 0.95087500 0.67376400 0.81315000 1
Si Si2 1 0.32623600 0.04912500 0.68685000 1
Si Si3 1 0.67376400 0.95087500 0.31315000 1
O O4 1 0.42053200 0.17107000 0.19100700 1
O O5 1 0.82893000 0.57946800 0.30899300 1
O O6 1 0.04466200 0.95533800 0.75000000 1
O O7 1 0.95533800 0.04466200 0.25000000 1
O O8 1 0.57946800 0.82893000 0.80899300 1
O O9 1 0.17107000 0.42053200 0.69100700 1
O O10 1 0.00000000 0.50000000 0.00000000 1
O O11 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98104600
_cell_length_b 4.92218600
_cell_length_c 8.79883283
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.63468368
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 359.00548448
_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
Si Si0 1 0.31231950 0.63855550 0.18685000 1.0
Si Si1 1 0.68768050 0.36144450 0.81315000 1.0
Si Si2 1 0.81231950 0.86144450 0.68685000 1.0
Si Si3 1 0.18768050 0.13855550 0.31315000 1.0
Si Si4 1 0.81231950 0.13855550 0.18685000 1.0
Si Si5 1 0.18768050 0.86144450 0.81315000 1.0
Si Si6 1 0.31231950 0.36144450 0.68685000 1.0
Si Si7 1 0.68768050 0.63855550 0.31315000 1.0
O O8 1 0.20419900 0.37526900 0.19100700 1.0
O O9 1 0.29580100 0.87526900 0.30899300 1.0
O O10 1 0.50000000 0.45533800 0.75000000 1.0
O O11 1 0.50000000 0.54466200 0.25000000 1.0
O O12 1 0.79580100 0.62473100 0.80899300 1.0
O O13 1 0.70419900 0.12473100 0.69100700 1.0
O O14 1 0.75000000 0.25000000 0.00000000 1.0
O O15 1 0.75000000 0.75000000 0.50000000 1.0
O O16 1 0.70419900 0.87526900 0.19100700 1.0
O O17 1 0.79580100 0.37526900 0.30899300 1.0
O O18 1 0.00000000 0.95533800 0.75000000 1.0
O O19 1 0.00000000 0.04466200 0.25000000 1.0
O O20 1 0.29580100 0.12473100 0.80899300 1.0
O O21 1 0.20419900 0.62473100 0.69100700 1.0
O O22 1 0.25000000 0.75000000 0.00000000 1.0
O O23 1 0.25000000 0.25000000 0.50000000 1.0
|
[
[
2.493693076607469,
1.947976237949425,
2.6243251467215405
],
[
4.403646673644951,
2.5016016133657635,
8.635951424832347
],
[
2.2788836858219863,
4.1727651636070195,
7.154375232806389
],
[
4.6184560644304335,
0.2768126877081673,
4.105901338747497
],
[
1.2810517809496023,
0.9672981786752597,
2.156531869639453
],
[
3.3487116166244735,
1.2574907469823338,
3.828271190377539
],
[
5.0494598405172795,
1.1123944628287963,
8.09225224375054
],
[
1.8478799097351404,
3.3371833884863915,
3.168024327803349
],
[
5.6162879693028165,
3.482279672639928,
9.103744701914435
],
[
3.5486281336279464,
3.1920871043328543,
7.4320053811763485
],
[
3.4486698751262095,
2.224788925657594,
9.90883595715156
],
[
0,
0,
4.2786976713746165
]
] |
[
[
4.714229068835331,
0,
1.4156126984331638
],
[
2.183110681417089,
4.449577851315189,
1.2872685303714912
],
[
0,
0,
8.557395342749233
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.261025
| 5.6449
| 0.006154
| 15
| 15
|
[
"Si",
"O"
] |
mp-865015
|
mp-865015
|
MnSiRh2
|
# generated using pymatgen
data_MnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24497838
_cell_length_b 4.24497838
_cell_length_c 4.24497838
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiRh2
_chemical_formula_sum 'Mn1 Si1 Rh2'
_cell_volume 54.08931119
_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 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MnSiRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00330600
_cell_length_b 6.00330600
_cell_length_c 6.00330600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSiRh2
_chemical_formula_sum 'Mn4 Si4 Rh8'
_cell_volume 216.35724444
_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
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.00000000 1.0
Si Si5 1 0.00000000 0.00000000 0.50000000 1.0
Si Si6 1 0.50000000 0.50000000 0.50000000 1.0
Si Si7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.4508394103971405,
1.7330051666910575,
4.244978379999999
],
[
1.2254197051985687,
0.8665025833455288,
2.1224891899999996
],
[
3.676259115595711,
2.599507750036587,
6.3674675700000005
]
] |
[
[
3.676259115595712,
0,
2.1224891900000005
],
[
1.2254197051985696,
3.4660103333821164,
2.122489190000001
],
[
0,
0,
4.244978379999999
]
] |
[
25,
14,
45,
45
] |
[
1,
1,
1
] | -0.577198
| 0
| 0
| 225
| 225
|
[
"Mn",
"Si",
"Rh"
] |
mp-1186474
|
mp-1186474
|
Pm2MgCd
|
# generated using pymatgen
data_Pm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43967489
_cell_length_b 5.43967489
_cell_length_c 5.43967489
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2MgCd
_chemical_formula_sum 'Pm2 Mg1 Cd1'
_cell_volume 113.81613514
_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
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1
Pm Pm1 1 0.75000000 0.75000000 0.75000000 1
Mg Mg2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm2MgCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69286200
_cell_length_b 7.69286200
_cell_length_c 7.69286200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm2MgCd
_chemical_formula_sum 'Pm8 Mg4 Cd4'
_cell_volume 455.26454132
_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
Pm Pm0 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm1 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm2 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm3 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm4 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm5 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm6 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm7 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg8 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg9 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg10 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg11 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.710896643068321,
3.331106961782553,
8.159512334999999
],
[
1.5702988810227738,
1.110368987260851,
2.7198374449999982
],
[
0,
0,
0
],
[
3.140597762045548,
2.2207379745217013,
5.439674889999999
]
] |
[
[
4.710896643068322,
0,
2.7198374449999996
],
[
1.570298881022773,
4.441475949043404,
2.719837445
],
[
0,
0,
5.439674889999999
]
] |
[
61,
61,
12,
48
] |
[
1,
1,
1
] | -0.208106
| 0
| 0
| 225
| 225
|
[
"Cd",
"Mg",
"Pm"
] |
mp-649
|
mp-649
|
FePt3
|
# generated using pymatgen
data_FePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86962400
_cell_length_b 3.86962400
_cell_length_c 3.86962400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePt3
_chemical_formula_sum 'Fe1 Pt3'
_cell_volume 57.94371070
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_FePt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86962400
_cell_length_b 3.86962400
_cell_length_c 3.86962400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FePt3
_chemical_formula_sum 'Fe1 Pt3'
_cell_volume 57.94371070
_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
Fe Fe0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1847306613759444e-16,
1.934812,
1.9348120000000002
],
[
1.9348119999999998,
1.934812,
2.369461322751889e-16
],
[
1.934812,
0,
1.9348120000000002
]
] |
[
[
3.869624,
0,
2.369461322751889e-16
],
[
-2.369461322751889e-16,
3.869624,
2.369461322751889e-16
],
[
0,
0,
3.869624
]
] |
[
26,
78,
78,
78
] |
[
1,
1,
1
] | -0.173858
| 0
| 0
| 221
| 221
|
[
"Fe",
"Pt"
] |
mp-1207345
|
mp-1207345
|
Cs2PrF6
|
# generated using pymatgen
data_Cs2PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36330682
_cell_length_b 7.36330682
_cell_length_c 3.90857500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PrF6
_chemical_formula_sum 'Cs2 Pr1 F6'
_cell_volume 183.52483579
_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 0.33333300 0.66666700 0.50000000 1
Cs Cs1 1 0.66666700 0.33333300 0.50000000 1
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.21220400 0.00000000 0.50000000 1
F F4 1 0.00000000 0.21220400 0.50000000 1
F F5 1 0.78779600 0.78779600 0.50000000 1
F F6 1 0.67478600 0.00000000 0.00000000 1
F F7 1 0.00000000 0.67478600 0.00000000 1
F F8 1 0.32521400 0.32521400 0.00000000 1
|
# generated using pymatgen
data_Cs2PrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36330682
_cell_length_b 7.36330682
_cell_length_c 3.90857500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2PrF6
_chemical_formula_sum 'Cs2 Pr1 F6'
_cell_volume 183.52484938
_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 0.33333333 0.66666667 0.50000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.50000000 1.0
Pr Pr2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.21220400 0.00000000 0.50000000 1.0
F F4 1 0.00000000 0.21220400 0.50000000 1.0
F F5 1 0.78779600 0.78779600 0.50000000 1.0
F F6 1 0.67478600 0.00000000 0.00000000 1.0
F F7 1 0.00000000 0.67478600 0.00000000 1.0
F F8 1 0.32521400 0.32521400 0.00000000 1.0
|
[
[
1.9542875000000015,
4.25120685850846,
5.475779894464278e-7
],
[
1.9542875000000008,
2.12560342925423,
3.6816536837889946
],
[
0,
0,
0
],
[
1.954287500000002,
5.023625637458295,
2.900392476853984
],
[
1.9542875,
1.0005600232418223e-16,
1.5625231604312801
],
[
1.9542875000000004,
1.3531846503043934,
-0.7812614059182797
],
[
3.908575000000001,
2.073827980924455,
1.1973254991997824
],
[
5.281143219339893e-32,
3.263100494871036e-17,
4.96865635584052
],
[
3.9085750000000017,
4.302982306838234,
-2.484327623673318
]
] |
[
[
3.908575,
0,
2.393311931488683e-16
],
[
2.4414056266723587e-15,
6.376810287762689,
-3.681652588633016
],
[
0,
0,
7.363306819999999
]
] |
[
55,
55,
59,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.311985
| 0
| 0
| 189
| 189
|
[
"Cs",
"F",
"Pr"
] |
mp-1205911
|
mp-1205911
|
TmCdAu
|
# generated using pymatgen
data_TmCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76097000
_cell_length_b 7.87127602
_cell_length_c 7.87127602
_cell_angle_alpha 120.00000017
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCdAu
_chemical_formula_sum 'Tm3 Cd3 Au3'
_cell_volume 201.79982446
_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
Tm Tm0 1 0.00000000 0.40027800 0.40027800 1
Tm Tm1 1 0.00000000 0.00000000 0.59972200 1
Tm Tm2 1 0.00000000 0.59972200 0.00000000 1
Cd Cd3 1 0.50000000 0.73054200 0.73054200 1
Cd Cd4 1 0.50000000 0.00000000 0.26945800 1
Cd Cd5 1 0.50000000 0.26945800 0.00000000 1
Au Au6 1 0.50000000 0.66666700 0.33333300 1
Au Au7 1 0.50000000 0.33333300 0.66666700 1
Au Au8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmCdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87127601
_cell_length_b 7.87127601
_cell_length_c 3.76097000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmCdAu
_chemical_formula_sum 'Tm3 Cd3 Au3'
_cell_volume 201.79982427
_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
Tm Tm0 1 0.00000000 0.59972200 0.00000000 1.0
Tm Tm1 1 0.40027800 0.40027800 0.00000000 1.0
Tm Tm2 1 0.59972200 0.00000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.26945800 0.50000000 1.0
Cd Cd4 1 0.73054200 0.73054200 0.50000000 1.0
Cd Cd5 1 0.26945800 0.00000000 0.50000000 1.0
Au Au6 1 0.33333333 0.66666667 0.50000000 1.0
Au Au7 1 0.66666667 0.33333333 0.50000000 1.0
Au Au8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.670776469115845e-16,
2.7285850422817504,
6.295926716729095
],
[
-2.503263745724454e-16,
4.088139939560245,
2.3602887107629758
],
[
-4.174040214840299e-16,
6.816724981841995,
-0.7849393670408097
],
[
1.8804849999999997,
4.979903901684815,
4.996127171674252
],
[
1.8804849999999997,
1.8368210801571805,
1.0604891523485382
],
[
1.8804849999999995,
6.816724981841995,
1.8146597364284711
],
[
1.8804849999999997,
2.272241660613998,
3.9356380167418763
],
[
1.8804849999999997,
4.544483321227997,
1.3483754115634515e-8
],
[
0,
0,
0
]
] |
[
[
3.76097,
0,
2.30292993609461e-16
],
[
-4.1740402148402994e-16,
6.816724981841995,
-3.935637989774369
],
[
0,
0,
7.87127602
]
] |
[
69,
69,
69,
48,
48,
48,
79,
79,
79
] |
[
1,
1,
1
] | -0.638504
| 0
| 0
| 189
| 189
|
[
"Au",
"Cd",
"Tm"
] |
mp-755759
|
mp-755759
|
ZrO2
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48182200
_cell_length_b 3.88098500
_cell_length_c 10.41383500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 140.72110009
_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
Zr Zr0 1 0.75000000 0.74806700 0.88139000 1
Zr Zr1 1 0.75000000 0.75193300 0.38139000 1
Zr Zr2 1 0.25000000 0.25193300 0.11861000 1
Zr Zr3 1 0.25000000 0.24806700 0.61861000 1
O O4 1 0.75000000 0.43117700 0.21394500 1
O O5 1 0.75000000 0.06882300 0.71394500 1
O O6 1 0.75000000 0.26339600 0.47483200 1
O O7 1 0.75000000 0.23660400 0.97483200 1
O O8 1 0.25000000 0.73660400 0.52516800 1
O O9 1 0.25000000 0.76339600 0.02516800 1
O O10 1 0.25000000 0.56882300 0.78605500 1
O O11 1 0.25000000 0.93117700 0.28605500 1
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.48182200
_cell_length_b 3.88098500
_cell_length_c 10.41383500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 140.72110009
_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
Zr Zr0 1 0.75000000 0.74806700 0.88139000 1.0
Zr Zr1 1 0.75000000 0.75193300 0.38139000 1.0
Zr Zr2 1 0.25000000 0.25193300 0.11861000 1.0
Zr Zr3 1 0.25000000 0.24806700 0.61861000 1.0
O O4 1 0.75000000 0.43117700 0.21394500 1.0
O O5 1 0.75000000 0.06882300 0.71394500 1.0
O O6 1 0.75000000 0.26339600 0.47483200 1.0
O O7 1 0.75000000 0.23660400 0.97483200 1.0
O O8 1 0.25000000 0.73660400 0.52516800 1.0
O O9 1 0.25000000 0.76339600 0.02516800 1.0
O O10 1 0.25000000 0.56882300 0.78605500 1.0
O O11 1 0.25000000 0.93117700 0.28605500 1.0
|
[
[
2.6113665,
2.9032368059950002,
9.178650030650001
],
[
2.6113665,
2.9182406940049996,
3.9717325306500006
],
[
0.8704554999999999,
0.977748194005,
1.23518496935
],
[
0.8704554999999999,
0.962744305995,
6.442102469350001
],
[
2.6113665,
1.6733914693449998,
2.227987929075
],
[
2.6113665,
0.26710103065499996,
7.434905429075001
],
[
2.6113665,
1.02223592506,
4.944822100720001
],
[
2.6113665,
0.91825657494,
10.151739600720001
],
[
0.8704554999999998,
2.85874907494,
5.46901289928
],
[
0.8704554999999998,
2.96272842506,
0.26209539928000025
],
[
0.8704554999999999,
2.2075935306549996,
8.185847070925
],
[
0.8704554999999998,
3.6138839693450002,
2.9789295709250005
]
] |
[
[
3.481822,
0,
2.132001083750418e-16
],
[
-2.3764179288944453e-16,
3.880985,
2.3764179288944453e-16
],
[
0,
0,
10.413835
]
] |
[
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.778845
| 3.2465
| 0.034772
| 62
| 62
|
[
"Zr",
"O"
] |
mp-1017
|
mp-1017
|
Zr3O
|
# generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66770567
_cell_length_b 5.66770567
_cell_length_c 5.23466900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999619
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3O
_chemical_formula_sum 'Zr6 O2'
_cell_volume 145.62450157
_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
Zr Zr0 1 0.00000000 0.66158000 0.50000000 1
Zr Zr1 1 0.00000000 0.33842000 0.00000000 1
Zr Zr2 1 0.66158000 0.66158000 0.00000000 1
Zr Zr3 1 0.66158000 0.00000000 0.50000000 1
Zr Zr4 1 0.33842000 0.33842000 0.50000000 1
Zr Zr5 1 0.33842000 0.00000000 0.00000000 1
O O6 1 0.66666700 0.33333300 0.75000000 1
O O7 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.66770567
_cell_length_b 5.66770567
_cell_length_c 5.23466900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3O
_chemical_formula_sum 'Zr6 O2'
_cell_volume 145.62449581
_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
Zr Zr0 1 0.00000000 0.66158000 0.50000000 1.0
Zr Zr1 1 0.00000000 0.33842000 0.00000000 1.0
Zr Zr2 1 0.66158000 0.66158000 0.00000000 1.0
Zr Zr3 1 0.66158000 0.00000000 0.50000000 1.0
Zr Zr4 1 0.33842000 0.33842000 0.50000000 1.0
Zr Zr5 1 0.33842000 0.00000000 0.00000000 1.0
O O6 1 0.66666667 0.33333333 0.75000000 1.0
O O7 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
2.617334500000002,
4.908377279835929,
0.9157875557660237
],
[
1.8792059616104043e-15,
4.908377279835929,
-0.9157882085511758
],
[
6.359608815281931e-16,
1.6610930390420755,
4.708673083121524
],
[
2.6173345000000006,
1.6610930390420755,
0.9590323659629242
],
[
2.6173345000000015,
3.2472842407938542,
-1.8748205745141004
],
[
5.234669000000001,
3.2472842407938542,
1.8748201426444993
],
[
1.3086672500000007,
1.6361257599453105,
2.8338527262024744
],
[
3.9260017500000015,
3.2722515198906192,
-2.1759505052727696e-7
]
] |
[
[
5.234669,
0,
3.2053103177229383e-16
],
[
1.8792059616104043e-15,
4.908377279835929,
-2.833853161392576
],
[
0,
0,
5.66770567
]
] |
[
40,
40,
40,
40,
40,
40,
8,
8
] |
[
1,
1,
1
] | -1.541088
| 0
| 0.004173
| 182
| 182
|
[
"Zr",
"O"
] |
mp-1185937
|
mp-1185937
|
MgPb
|
# generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40951600
_cell_length_b 5.52710200
_cell_length_c 5.66251300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb
_chemical_formula_sum 'Mg2 Pb2'
_cell_volume 106.70860054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.75000000 0.18984600 1
Mg Mg1 1 0.50000000 0.25000000 0.81015400 1
Pb Pb2 1 0.00000000 0.75000000 0.70014000 1
Pb Pb3 1 0.00000000 0.25000000 0.29986000 1
|
# generated using pymatgen
data_MgPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.40951600
_cell_length_b 5.52710200
_cell_length_c 5.66251300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgPb
_chemical_formula_sum 'Mg2 Pb2'
_cell_volume 106.70860054
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.75000000 0.81015400 1.0
Mg Mg1 1 0.50000000 0.25000000 0.18984600 1.0
Pb Pb2 1 0.00000000 0.75000000 0.29986000 1.0
Pb Pb3 1 0.00000000 0.25000000 0.70014000 1.0
|
[
[
1.7047579999999998,
4.1453265,
1.0750054429980003
],
[
1.704758,
1.3817755,
4.5875075570020005
],
[
-2.5382804148228506e-16,
4.1453265,
3.96455185182
],
[
-8.460934716076169e-17,
1.3817755,
1.69796114818
]
] |
[
[
3.409516,
0,
2.0877264280208435e-16
],
[
-3.3843738864304674e-16,
5.527102,
3.3843738864304674e-16
],
[
0,
0,
5.662513
]
] |
[
12,
12,
82,
82
] |
[
1,
1,
1
] | -0.03371
| 0
| 0.008609
| 51
| 51
|
[
"Mg",
"Pb"
] |
mp-1217143
|
mp-1217143
|
Ti3AgS6
|
# generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31396105
_cell_length_b 7.31396105
_cell_length_c 7.31396110
_cell_angle_alpha 47.93670747
_cell_angle_beta 47.93670747
_cell_angle_gamma 47.93670688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AgS6
_chemical_formula_sum 'Ti3 Ag1 S6'
_cell_volume 197.53090218
_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 0.50000000 0.50000000 0.50000000 1
Ti Ti1 1 0.16726400 0.16726400 0.16726400 1
Ti Ti2 1 0.83273600 0.83273600 0.83273600 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.57005700 0.24536400 0.90752000 1
S S5 1 0.90752000 0.57005700 0.24536400 1
S S6 1 0.24536400 0.90752000 0.57005700 1
S S7 1 0.75463600 0.09248000 0.42994300 1
S S8 1 0.09248000 0.42994300 0.75463600 1
S S9 1 0.42994300 0.75463600 0.09248000 1
|
# generated using pymatgen
data_Ti3AgS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94233004
_cell_length_b 5.94233004
_cell_length_c 19.37814178
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3AgS6
_chemical_formula_sum 'Ti9 Ag3 S18'
_cell_volume 592.59270283
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.33333333 0.66666667 0.16666667 1.0
Ti Ti1 1 0.66666667 0.33333333 0.16606933 1.0
Ti Ti2 1 0.00000000 0.00000000 0.16726400 1.0
Ti Ti3 1 1.00000000 0.00000000 0.50000000 1.0
Ti Ti4 1 0.33333333 0.66666667 0.49940267 1.0
Ti Ti5 1 0.66666667 0.33333333 0.50059733 1.0
Ti Ti6 1 0.66666667 0.33333333 0.83333333 1.0
Ti Ti7 1 0.00000000 0.00000000 0.83273600 1.0
Ti Ti8 1 0.33333333 0.66666667 0.83393067 1.0
Ag Ag9 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag10 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag11 1 0.33333333 0.66666667 0.66666667 1.0
S S12 1 0.00012700 0.66241000 0.09235300 1.0
S S13 1 0.66228300 0.99987300 0.09235300 1.0
S S14 1 0.33759000 0.33771700 0.09235300 1.0
S S15 1 0.32907667 0.99561633 0.24098033 1.0
S S16 1 0.00438367 0.33346033 0.24098033 1.0
S S17 1 0.66653967 0.67092333 0.24098033 1.0
S S18 1 0.66679367 0.99574333 0.42568633 1.0
S S19 1 0.32894967 0.33320633 0.42568633 1.0
S S20 1 0.00425667 0.67105033 0.42568633 1.0
S S21 1 0.99574333 0.32894967 0.57431367 1.0
S S22 1 0.67105033 0.66679367 0.57431367 1.0
S S23 1 0.33320633 0.00425667 0.57431367 1.0
S S24 1 0.33346033 0.32907667 0.75901967 1.0
S S25 1 0.99561633 0.66653967 0.75901967 1.0
S S26 1 0.67092333 0.00438367 0.75901967 1.0
S S27 1 0.66241000 0.66228300 0.90764700 1.0
S S28 1 0.33771700 0.00012700 0.90764700 1.0
S S29 1 0.99987300 0.33759000 0.90764700 1.0
|
[
[
3.8041498494658885,
2.4869024585631765,
6.070945234259459
],
[
1.272594640842125,
0.8319385056582222,
4.451412709604748
],
[
6.335705058089654,
4.141866411468131,
7.690477758914169
],
[
0,
0,
0
],
[
2.574106585167835,
2.8353523096422975,
3.994796245208432
],
[
5.072286112603263,
4.513827438390508,
5.593217444678937
],
[
5.462258793806119,
1.2203926696857905,
4.8094200094526816
],
[
2.146040905125659,
3.753412247440562,
7.3324704590662355
],
[
2.536013586328515,
0.4599774787358452,
6.54867302383998
],
[
5.034193113763942,
2.1384526074840555,
8.147094223310484
]
] |
[
[
5.4299227772268495,
0,
2.413964684259459
],
[
2.178376921704928,
4.973804917126353,
2.4139646842594584
],
[
0,
0,
7.3139611
]
] |
[
22,
22,
22,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.450797
| 0
| 0.002949
| 148
| 148
|
[
"Ag",
"S",
"Ti"
] |
mp-1025223
|
mp-1025223
|
Hf4Al3
|
# generated using pymatgen
data_Hf4Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35945683
_cell_length_b 5.35945683
_cell_length_c 5.41736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001019
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Al3
_chemical_formula_sum 'Hf4 Al3'
_cell_volume 134.75971312
_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
Hf Hf0 1 0.00000000 0.00000000 0.25875700 1
Hf Hf1 1 0.00000000 0.00000000 0.74124300 1
Hf Hf2 1 0.33333300 0.66666700 0.50000000 1
Hf Hf3 1 0.66666700 0.33333300 0.50000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.00000000 0.50000000 0.00000000 1
Al Al6 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Hf4Al3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35945683
_cell_length_b 5.35945683
_cell_length_c 5.41736300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf4Al3
_chemical_formula_sum 'Hf4 Al3'
_cell_volume 134.75972717
_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
Hf Hf0 1 0.00000000 0.00000000 0.25875700 1.0
Hf Hf1 1 0.00000000 0.00000000 0.74124300 1.0
Hf Hf2 1 0.33333333 0.66666667 0.50000000 1.0
Hf Hf3 1 0.66666667 0.33333333 0.50000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.00000000 0.50000000 0.00000000 1.0
Al Al6 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
4.015582402209
],
[
0,
0,
1.401780597791
],
[
2.679728002263406,
1.5471420011865251,
2.7086815000000004
],
[
-1.3825776081232075e-15,
3.0942840023730507,
2.7086815
],
[
1.3398640011317018,
2.320713001779788,
5.417363000000001
],
[
-1.3398640011317033,
2.320713001779788,
5.417363
],
[
2.679728002263406,
1.1118370164904348e-16,
5.417363000000001
]
] |
[
[
5.359456004526812,
0,
1.5182103231939838e-15
],
[
-2.679728002263407,
4.641426003559576,
3.2817208260139603e-16
],
[
0,
0,
5.417363
]
] |
[
72,
72,
72,
72,
13,
13,
13
] |
[
1,
1,
1
] | -0.393848
| 0
| 0
| 191
| 191
|
[
"Hf",
"Al"
] |
mp-1221816
|
mp-1221816
|
Mn2NiSb2Pt
|
# generated using pymatgen
data_Mn2NiSb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40693888
_cell_length_b 7.40693888
_cell_length_c 7.40693810
_cell_angle_alpha 33.56658591
_cell_angle_beta 33.56658591
_cell_angle_gamma 33.56658374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NiSb2Pt
_chemical_formula_sum 'Mn2 Ni1 Sb2 Pt1'
_cell_volume 110.65420517
_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 0.24619600 0.24619600 0.24619600 1
Mn Mn1 1 0.75422600 0.75422600 0.75422600 1
Ni Ni2 1 0.87412000 0.87412000 0.87412000 1
Sb Sb3 1 0.99455200 0.99455200 0.99455200 1
Sb Sb4 1 0.50490700 0.50490700 0.50490700 1
Pt Pt5 1 0.37599800 0.37599800 0.37599800 1
|
# generated using pymatgen
data_Mn2NiSb2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27754602
_cell_length_b 4.27754602
_cell_length_c 20.94928298
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2NiSb2Pt
_chemical_formula_sum 'Mn6 Ni3 Sb6 Pt3'
_cell_volume 331.96261447
_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
Mn Mn0 1 0.66666667 0.33333333 0.08713733 1.0
Mn Mn1 1 0.00000000 0.00000000 0.24577400 1.0
Mn Mn2 1 0.33333333 0.66666667 0.42047067 1.0
Mn Mn3 1 0.66666667 0.33333333 0.57910733 1.0
Mn Mn4 1 0.00000000 0.00000000 0.75380400 1.0
Mn Mn5 1 0.33333333 0.66666667 0.91244067 1.0
Ni Ni6 1 0.00000000 0.00000000 0.12588000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.45921333 1.0
Ni Ni8 1 0.33333333 0.66666667 0.79254667 1.0
Sb Sb9 1 0.00000000 0.00000000 0.00544800 1.0
Sb Sb10 1 0.33333333 0.66666667 0.16175967 1.0
Sb Sb11 1 0.66666667 0.33333333 0.33878133 1.0
Sb Sb12 1 0.00000000 0.00000000 0.49509300 1.0
Sb Sb13 1 0.33333333 0.66666667 0.67211467 1.0
Sb Sb14 1 0.66666667 0.33333333 0.82842633 1.0
Pt Pt15 1 0.33333333 0.66666667 0.29066867 1.0
Pt Pt16 1 0.00000000 0.00000000 0.62400200 1.0
Pt Pt17 1 0.66666667 0.33333333 0.95733533 1.0
|
[
[
1.4665274386231832,
0.8980910461514271,
2.544441458811394
],
[
4.492733935250812,
2.751318532285684,
7.3244658958946625
],
[
5.206912235167496,
3.188676279313577,
4.956498210397472
],
[
5.924295265307171,
3.627996580496817,
2.5779047503427766
],
[
3.007603573790458,
1.8418351875707917,
4.841705280843656
],
[
2.2397251940219975,
1.3715918908952391,
7.3877238169652095
]
] |
[
[
4.095338780021969,
0,
1.2351519850326456
],
[
1.8614088463536964,
3.6478701772223237,
1.2351519850326456
],
[
0,
0,
7.4069381
]
] |
[
25,
25,
28,
51,
51,
78
] |
[
1,
1,
1
] | -0.338166
| 0
| 0.011408
| 160
| 160
|
[
"Mn",
"Ni",
"Pt",
"Sb"
] |
mp-9947
|
mp-9947
|
SiC
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.79981459
_cell_length_b 17.79981459
_cell_length_c 17.79981499
_cell_angle_alpha 9.97662352
_cell_angle_beta 9.97662352
_cell_angle_gamma 9.97662536
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si7 C7'
_cell_volume 146.96072626
_cell_formula_units_Z 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80952600 0.80952600 0.80952600 1
Si Si1 1 0.71422700 0.71422700 0.71422700 1
Si Si2 1 0.57142400 0.57142400 0.57142400 1
Si Si3 1 0.42854900 0.42854900 0.42854900 1
Si Si4 1 0.28573400 0.28573400 0.28573400 1
Si Si5 1 0.19043500 0.19043500 0.19043500 1
Si Si6 1 0.99998200 0.99998200 0.99998200 1
C C7 1 0.84524500 0.84524500 0.84524500 1
C C8 1 0.74994400 0.74994400 0.74994400 1
C C9 1 0.60724500 0.60724500 0.60724500 1
C C10 1 0.46437100 0.46437100 0.46437100 1
C C11 1 0.32145200 0.32145200 0.32145200 1
C C12 1 0.22615100 0.22615100 0.22615100 1
C C13 1 0.03571200 0.03571200 0.03571200 1
|
# generated using pymatgen
data_SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09547747
_cell_length_b 3.09547747
_cell_length_c 53.12960279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiC
_chemical_formula_sum 'Si21 C21'
_cell_volume 440.88212795
_cell_formula_units_Z 21
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.14285933 1.0
Si Si1 1 0.66666667 0.33333333 0.04756033 1.0
Si Si2 1 0.33333333 0.66666667 0.23809067 1.0
Si Si3 1 0.33333333 0.66666667 0.09521567 1.0
Si Si4 1 0.00000000 0.00000000 0.28573400 1.0
Si Si5 1 0.00000000 0.00000000 0.19043500 1.0
Si Si6 1 0.66666667 0.33333333 0.33331533 1.0
Si Si7 1 0.33333333 0.66666667 0.47619267 1.0
Si Si8 1 0.33333333 0.66666667 0.38089367 1.0
Si Si9 1 0.00000000 0.00000000 0.57142400 1.0
Si Si10 1 0.00000000 0.00000000 0.42854900 1.0
Si Si11 1 0.66666667 0.33333333 0.61906733 1.0
Si Si12 1 0.66666667 0.33333333 0.52376833 1.0
Si Si13 1 0.33333333 0.66666667 0.66664867 1.0
Si Si14 1 0.00000000 0.00000000 0.80952600 1.0
Si Si15 1 0.00000000 0.00000000 0.71422700 1.0
Si Si16 1 0.66666667 0.33333333 0.90475733 1.0
Si Si17 1 0.66666667 0.33333333 0.76188233 1.0
Si Si18 1 0.33333333 0.66666667 0.95240067 1.0
Si Si19 1 0.33333333 0.66666667 0.85710167 1.0
Si Si20 1 0.00000000 0.00000000 0.99998200 1.0
C C21 1 0.66666667 0.33333333 0.17857833 1.0
C C22 1 0.66666667 0.33333333 0.08327733 1.0
C C23 1 0.33333333 0.66666667 0.27391167 1.0
C C24 1 0.33333333 0.66666667 0.13103767 1.0
C C25 1 0.00000000 0.00000000 0.32145200 1.0
C C26 1 0.00000000 0.00000000 0.22615100 1.0
C C27 1 0.00000000 0.00000000 0.03571200 1.0
C C28 1 0.33333333 0.66666667 0.51191167 1.0
C C29 1 0.33333333 0.66666667 0.41661067 1.0
C C30 1 0.00000000 0.00000000 0.60724500 1.0
C C31 1 0.00000000 0.00000000 0.46437100 1.0
C C32 1 0.66666667 0.33333333 0.65478533 1.0
C C33 1 0.66666667 0.33333333 0.55948433 1.0
C C34 1 0.66666667 0.33333333 0.36904533 1.0
C C35 1 0.00000000 0.00000000 0.84524500 1.0
C C36 1 0.00000000 0.00000000 0.74994400 1.0
C C37 1 0.66666667 0.33333333 0.94057833 1.0
C C38 1 0.66666667 0.33333333 0.79770433 1.0
C C39 1 0.33333333 0.66666667 0.98811867 1.0
C C40 1 0.33333333 0.66666667 0.89281767 1.0
C C41 1 0.33333333 0.66666667 0.70237867 1.0
|
[
[
3.7350579676041837,
2.167389639787269,
10.606989852610539
],
[
3.2953595647675713,
1.9122402495489226,
15.644602208769696
],
[
2.6364832804384952,
1.5299057195516887,
5.393514459313623
],
[
1.9772747965584867,
1.147378419891633,
12.946047700861175
],
[
1.3183431456375876,
0.7650117616172618,
2.695594284905711
],
[
0.8786447428009758,
0.5098623713789163,
7.733206641064867
],
[
4.613799601940848,
2.677308235651174,
0.5392714200493496
],
[
3.899861242044849,
2.26302213404139,
8.718843326942391
],
[
3.460153611442933,
2.007867389090188,
13.756561405351645
],
[
2.8017571709096467,
1.6258113041614726,
3.4999760988903557
],
[
2.14255330091229,
1.2432866818578452,
11.052456479312854
],
[
1.4831418061956012,
0.8606415785149547,
0.8075006203626103
],
[
1.0434341755936851,
0.6054868335637529,
5.84521869877187
],
[
0.16477097726210227,
0.0956137527591244,
15.912038492207204
]
] |
[
[
3.0837531765657276,
0,
0.26915995989922303
],
[
1.5301294752628534,
2.67735642806688,
0.26915995989922303
],
[
0,
0,
17.79981499
]
] |
[
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.195582
| 2.1419
| 0.009139
| 160
| 160
|
[
"Si",
"C"
] |
mp-1111244
|
mp-1111244
|
K2LiSmCl6
|
# generated using pymatgen
data_K2LiSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42980147
_cell_length_b 7.42980147
_cell_length_c 7.42980147
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiSmCl6
_chemical_formula_sum 'K2 Li1 Sm1 Cl6'
_cell_volume 290.01244138
_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
Sm Sm3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.74446700 0.25553300 0.25553300 1
Cl Cl5 1 0.25553300 0.25553300 0.74446700 1
Cl Cl6 1 0.25553300 0.74446700 0.74446700 1
Cl Cl7 1 0.25553300 0.74446700 0.25553300 1
Cl Cl8 1 0.74446700 0.25553300 0.74446700 1
Cl Cl9 1 0.74446700 0.74446700 0.25553300 1
|
# generated using pymatgen
data_K2LiSmCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50732600
_cell_length_b 10.50732600
_cell_length_c 10.50732600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiSmCl6
_chemical_formula_sum 'K8 Li4 Sm4 Cl24'
_cell_volume 1160.04976703
_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
Sm Sm12 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm13 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm14 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.25553300 0.00000000 1.0
Cl Cl17 1 0.75553300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.74446700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.75553300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.24446700 1.0
Cl Cl21 1 0.74446700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.75553300 0.50000000 1.0
Cl Cl23 1 0.75553300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.24446700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.25553300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.74446700 1.0
Cl Cl27 1 0.74446700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.25553300 0.50000000 1.0
Cl Cl29 1 0.25553300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.74446700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.25553300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.74446700 1.0
Cl Cl33 1 0.24446700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.75553300 0.00000000 1.0
Cl Cl35 1 0.25553300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.24446700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.75553300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.24446700 1.0
Cl Cl39 1 0.24446700 0.50000000 0.00000000 1.0
|
[
[
2.144798939364988,
1.5166018743066978,
3.7149007350000014
],
[
6.434396818094964,
4.549805622920093,
11.144702205000002
],
[
4.289597878729976,
3.0332037486133956,
7.429801470000001
],
[
0,
0,
0
],
[
3.2409327541104944,
4.516240190237937,
5.613460194033512
],
[
2.1922676294910137,
1.550167306988853,
7.42980147
],
[
5.338263003349458,
1.550167306988853,
9.246142745966491
],
[
3.2409327541104944,
4.516240190237937,
9.246142745966491
],
[
5.338263003349458,
1.550167306988853,
5.613460194033511
],
[
6.386928127968938,
4.516240190237936,
7.42980147
]
] |
[
[
6.4343968180949656,
0,
3.714900735000001
],
[
2.144798939364987,
6.066407497226791,
3.7149007350000023
],
[
0,
0,
7.429801469999999
]
] |
[
19,
19,
3,
62,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.416127
| 4.9711
| 0.049609
| 225
| 225
|
[
"Cl",
"K",
"Li",
"Sm"
] |
mp-1225072
|
mp-1225072
|
Er2CuNi
|
# generated using pymatgen
data_Er2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36611751
_cell_length_b 5.36611751
_cell_length_c 4.34736800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.91261603
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuNi
_chemical_formula_sum 'Er2 Cu1 Ni1'
_cell_volume 80.61250300
_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
Er Er0 1 0.86072300 0.13927700 0.50000000 1
Er Er1 1 0.14078900 0.85921100 0.00000000 1
Cu Cu2 1 0.57110700 0.42889300 0.50000000 1
Ni Ni3 1 0.42738100 0.57261900 0.00000000 1
|
# generated using pymatgen
data_Er2CuNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.67833000
_cell_length_b 10.08220000
_cell_length_c 4.34736800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2CuNi
_chemical_formula_sum 'Er4 Cu2 Ni2'
_cell_volume 161.22500614
_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 0.50000000 0.63927700 0.50000000 1.0
Er Er1 1 0.00000000 0.85921100 0.00000000 1.0
Er Er2 1 0.00000000 0.13927700 0.50000000 1.0
Er Er3 1 0.50000000 0.35921100 0.00000000 1.0
Cu Cu4 1 0.50000000 0.92889300 0.50000000 1.0
Cu Cu5 1 0.00000000 0.42889300 0.50000000 1.0
Ni Ni6 1 0.00000000 0.57261900 0.00000000 1.0
Ni Ni7 1 0.50000000 0.07261900 0.00000000 1.0
|
[
[
2.9742620622202502,
2.173684,
2.7862518975454247
],
[
0.48650190767288287,
1.3092822952348284e-32,
1.3334881681085702
],
[
1.973482622828042,
2.173684,
0.04314335003864757
],
[
1.4768317965405287,
4.347368,
4.047954788899764
]
] |
[
[
3.455539194630851,
0,
-1.2606984077037964
],
[
6.99110094727942e-16,
4.347368,
2.6619951529578153e-16
],
[
0,
0,
5.36611751
]
] |
[
68,
68,
29,
28
] |
[
1,
1,
1
] | -0.389173
| 0
| 0
| 38
| 38
|
[
"Cu",
"Er",
"Ni"
] |
mp-755082
|
mp-755082
|
Sr3(AsO4)2
|
# generated using pymatgen
data_Sr3(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53057556
_cell_length_b 7.53057556
_cell_length_c 7.53057610
_cell_angle_alpha 44.27153050
_cell_angle_beta 44.27153050
_cell_angle_gamma 44.27152941
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AsO4)2
_chemical_formula_sum 'Sr3 As2 O8'
_cell_volume 189.11721649
_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
Sr Sr1 1 0.20487700 0.20487700 0.20487700 1
Sr Sr2 1 0.79512300 0.79512300 0.79512300 1
As As3 1 0.59297100 0.59297100 0.59297100 1
As As4 1 0.40702900 0.40702900 0.40702900 1
O O5 1 0.76620900 0.26869300 0.26869300 1
O O6 1 0.73130700 0.23379100 0.73130700 1
O O7 1 0.67706300 0.67706300 0.67706300 1
O O8 1 0.32293700 0.32293700 0.32293700 1
O O9 1 0.73130700 0.73130700 0.23379100 1
O O10 1 0.26869300 0.26869300 0.76620900 1
O O11 1 0.26869300 0.76620900 0.26869300 1
O O12 1 0.23379100 0.73130700 0.73130700 1
|
# generated using pymatgen
data_Sr3(AsO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67508016
_cell_length_b 5.67508016
_cell_length_c 20.34125198
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3(AsO4)2
_chemical_formula_sum 'Sr9 As6 O24'
_cell_volume 567.35163766
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.33333333 0.66666667 0.87154367 1.0
Sr Sr2 1 0.00000000 0.00000000 0.79512300 1.0
Sr Sr3 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr4 1 0.00000000 0.00000000 0.20487700 1.0
Sr Sr5 1 0.66666667 0.33333333 0.12845633 1.0
Sr Sr6 1 0.33333333 0.66666667 0.66666667 1.0
Sr Sr7 1 0.66666667 0.33333333 0.53821033 1.0
Sr Sr8 1 0.33333333 0.66666667 0.46178967 1.0
As As9 1 0.66666667 0.33333333 0.92630433 1.0
As As10 1 0.66666667 0.33333333 0.74036233 1.0
As As11 1 0.33333333 0.66666667 0.25963767 1.0
As As12 1 0.33333333 0.66666667 0.07369567 1.0
As As13 1 0.00000000 0.00000000 0.59297100 1.0
As As14 1 0.00000000 0.00000000 0.40702900 1.0
O O15 1 0.99834400 0.49917200 0.76786500 1.0
O O16 1 0.83250533 0.16749467 0.89880167 1.0
O O17 1 0.00000000 0.00000000 0.67706300 1.0
O O18 1 0.33333333 0.66666667 0.98960367 1.0
O O19 1 0.83250533 0.66501067 0.89880167 1.0
O O20 1 0.50082800 0.00165600 0.76786500 1.0
O O21 1 0.50082800 0.49917200 0.76786500 1.0
O O22 1 0.33498933 0.16749467 0.89880167 1.0
O O23 1 0.66501067 0.83250533 0.10119833 1.0
O O24 1 0.49917200 0.50082800 0.23213500 1.0
O O25 1 0.66666667 0.33333333 0.01039633 1.0
O O26 1 0.00000000 0.00000000 0.32293700 1.0
O O27 1 0.49917200 0.99834400 0.23213500 1.0
O O28 1 0.16749467 0.33498933 0.10119833 1.0
O O29 1 0.16749467 0.83250533 0.10119833 1.0
O O30 1 0.00165600 0.50082800 0.23213500 1.0
O O31 1 0.33167733 0.16583867 0.43453167 1.0
O O32 1 0.16583867 0.83416133 0.56546833 1.0
O O33 1 0.33333333 0.66666667 0.34372967 1.0
O O34 1 0.66666667 0.33333333 0.65627033 1.0
O O35 1 0.16583867 0.33167733 0.56546833 1.0
O O36 1 0.83416133 0.66832267 0.43453167 1.0
O O37 1 0.83416133 0.16583867 0.43453167 1.0
O O38 1 0.66832267 0.83416133 0.56546833 1.0
|
[
[
0,
0,
0
],
[
1.5263857167704045,
0.9787581881960373,
3.778262469215048
],
[
5.9238684199575085,
3.7985383760646525,
8.029084025383407
],
[
4.417784645709688,
2.832798321006226,
4.20091329587614
],
[
3.0324694910182255,
1.9444982432544642,
7.606433198722315
],
[
3.093114428593836,
3.6604076232056193,
7.457349966375866
],
[
2.8330856587137587,
3.4936704185197933,
4.34999652822259
],
[
5.04429141657541,
3.2345307436880355,
10.191347955695116
],
[
2.405962720152502,
1.5427658205726544,
1.6159985389033424
],
[
5.448423001968081,
3.4936704185197933,
5.413877378042114
],
[
2.001831134759833,
1.2836261457408977,
6.393469116556342
],
[
4.617168478014154,
1.283626145740898,
7.457349966375865
],
[
4.357139708134078,
1.116888941055071,
4.34999652822259
]
] |
[
[
5.25679042132177,
0,
2.1383851972992267
],
[
2.193463715406143,
4.77729656426069,
2.1383851972992267
],
[
0,
0,
7.5305761
]
] |
[
38,
38,
38,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.701296
| 3.8286
| 0
| 166
| 166
|
[
"As",
"O",
"Sr"
] |
mp-1283513
|
mp-1283513
|
Cr2CuO4
|
# generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88762694
_cell_length_b 5.88700703
_cell_length_c 6.09933072
_cell_angle_alpha 58.83991445
_cell_angle_beta 58.82803304
_cell_angle_gamma 85.80131737
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuO4
_chemical_formula_sum 'Cr4 Cu2 O8'
_cell_volume 149.21782460
_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
Cr Cr0 1 0.62503800 0.87502100 0.74996500 1
Cr Cr1 1 0.12498500 0.37498900 0.25001900 1
Cr Cr2 1 0.62496900 0.37501300 0.25003400 1
Cr Cr3 1 0.62494400 0.37502700 0.75000000 1
Cu Cu4 1 0.00612200 0.99371700 0.99999100 1
Cu Cu5 1 0.25453000 0.74563300 0.49997200 1
O O6 1 0.40707200 0.15856500 0.21713500 1
O O7 1 0.37297500 0.62692300 0.78297900 1
O O8 1 0.87434500 0.12576900 0.71731400 1
O O9 1 0.84005800 0.59380900 0.28311700 1
O O10 1 0.84146600 0.59293500 0.78286400 1
O O11 1 0.37310200 0.62704200 0.21703500 1
O O12 1 0.87426000 0.12564500 0.28266600 1
O O13 1 0.40613400 0.15991100 0.71691100 1
|
# generated using pymatgen
data_Cr2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10189261
_cell_length_b 6.10189261
_cell_length_c 8.01533824
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2CuO4
_chemical_formula_sum 'Cr8 Cu4 O16'
_cell_volume 298.43583725
_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
Cr Cr0 1 0.50000000 0.75165350 0.87507150 1.0
Cr Cr1 1 0.00000000 0.74834650 0.37507150 1.0
Cr Cr2 1 0.25165350 0.50000000 0.62507150 1.0
Cr Cr3 1 0.24834650 0.00000000 0.12507150 1.0
Cr Cr4 1 0.00000000 0.25165350 0.37507150 1.0
Cr Cr5 1 0.50000000 0.24834650 0.87507150 1.0
Cr Cr6 1 0.75165350 0.00000000 0.12507150 1.0
Cr Cr7 1 0.74834650 0.50000000 0.62507150 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50626550 1.0
Cu Cu9 1 0.50000000 0.50000000 0.25626550 1.0
Cu Cu10 1 0.00000000 0.50000000 0.00626550 1.0
Cu Cu11 1 0.00000000 0.00000000 0.75626550 1.0
O O12 1 0.00000000 0.71886450 0.62431650 1.0
O O13 1 0.28286500 0.00000000 0.87308900 1.0
O O14 1 0.21886450 0.00000000 0.37431650 1.0
O O15 1 0.00000000 0.78286500 0.12308900 1.0
O O16 1 0.50000000 0.78113550 0.12431650 1.0
O O17 1 0.21713500 0.50000000 0.37308900 1.0
O O18 1 0.78113550 0.00000000 0.37431650 1.0
O O19 1 0.00000000 0.21713500 0.12308900 1.0
O O20 1 0.50000000 0.21886450 0.12431650 1.0
O O21 1 0.78286500 0.50000000 0.37308900 1.0
O O22 1 0.71886450 0.50000000 0.87431650 1.0
O O23 1 0.50000000 0.28286500 0.62308900 1.0
O O24 1 0.00000000 0.28113550 0.62431650 1.0
O O25 1 0.71713500 0.00000000 0.87308900 1.0
O O26 1 0.28113550 0.50000000 0.87431650 1.0
O O27 1 0.50000000 0.71713500 0.62308900 1.0
|
[
[
-0.06421476184717281,
1.820344839635166,
3.053239918671256
],
[
2.5454964811297445,
1.8203496938492372,
-1.2532679505339954
],
[
1.5900585139645107,
4.247451875625765,
-2.6178690527448
],
[
2.545412793377252,
1.820058441004919,
1.691829824356502
],
[
0.02111188028959713,
0.02967381062202231,
5.856033997571677
],
[
-0.11400873486768888,
3.6625142257379584,
0.1925621855188116
],
[
3.1988987715986186,
3.030034403229168,
-2.7166039190469427
],
[
1.6491530201612836,
0.7570341013817564,
3.1698695792523615
],
[
3.432251282663672,
2.872039443614323,
0.2289102757068261
],
[
1.8846065579273095,
0.5979178183162842,
0.22502187500721987
],
[
0.9316466482338124,
3.0306314715600227,
1.7981835983492798
],
[
0.8189692132334514,
2.8646513297967684,
-1.3482603459096827
],
[
4.263512031134468,
0.761752397459722,
-1.1448438265493734
],
[
4.149408644138125,
0.5972867704869268,
1.5986143532953538
]
] |
[
[
5.2190922853060515,
0,
-2.723587246395511
],
[
-1.910629239159251,
4.854214071981198,
-2.7295150921845486
],
[
0,
0,
5.8898848309627825
]
] |
[
24,
24,
24,
24,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.932983
| 0
| 0.026807
| 109
| 109
|
[
"Cr",
"Cu",
"O"
] |
mp-9318
|
mp-9318
|
KZrCuSe3
|
# generated using pymatgen
data_KZrCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72837802
_cell_length_b 7.72837802
_cell_length_c 10.24176800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.71463646
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrCuSe3
_chemical_formula_sum 'K2 Zr2 Cu2 Se6'
_cell_volume 299.22803644
_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 0.25072700 0.74927300 0.75000000 1
K K1 1 0.74927300 0.25072700 0.25000000 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
Zr Zr3 1 0.00000000 0.00000000 0.50000000 1
Cu Cu4 1 0.53148700 0.46851300 0.75000000 1
Cu Cu5 1 0.46851300 0.53148700 0.25000000 1
Se Se6 1 0.62240200 0.37759800 0.94592300 1
Se Se7 1 0.06829100 0.93170900 0.25000000 1
Se Se8 1 0.37759800 0.62240200 0.44592300 1
Se Se9 1 0.37759800 0.62240200 0.05407700 1
Se Se10 1 0.62240200 0.37759800 0.55407700 1
Se Se11 1 0.93170900 0.06829100 0.75000000 1
|
# generated using pymatgen
data_KZrCuSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90731600
_cell_length_b 14.95473801
_cell_length_c 10.24176800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZrCuSe3
_chemical_formula_sum 'K4 Zr4 Cu4 Se12'
_cell_volume 598.45607365
_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 0.50000000 0.24927300 0.25000000 1.0
K K1 1 0.00000000 0.25072700 0.75000000 1.0
K K2 1 0.00000000 0.74927300 0.25000000 1.0
K K3 1 0.50000000 0.75072700 0.75000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.46851300 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03148700 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96851300 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53148700 0.75000000 1.0
Se Se12 1 0.00000000 0.37759800 0.05407700 1.0
Se Se13 1 0.50000000 0.43170900 0.75000000 1.0
Se Se14 1 0.50000000 0.12240200 0.55407700 1.0
Se Se15 1 0.50000000 0.12240200 0.94592300 1.0
Se Se16 1 0.00000000 0.37759800 0.44592300 1.0
Se Se17 1 0.00000000 0.06829100 0.25000000 1.0
Se Se18 1 0.50000000 0.87759800 0.05407700 1.0
Se Se19 1 0.00000000 0.93170900 0.75000000 1.0
Se Se20 1 0.00000000 0.62240200 0.55407700 1.0
Se Se21 1 0.00000000 0.62240200 0.94592300 1.0
Se Se22 1 0.50000000 0.87759800 0.44592300 1.0
Se Se23 1 0.50000000 0.56829100 0.25000000 1.0
|
[
[
1.9536580012728033,
3.727812407871627,
2.560442000000001
],
[
1.1023874548080995e-15,
3.749556596937612,
7.681326000000001
],
[
0,
0,
0
],
[
0,
0,
5.120884
],
[
1.1062595616054817e-15,
7.006489169100381,
2.560442000000001
],
[
1.9536580012728029,
0.47087983570885716,
7.681326000000001
],
[
1.36802365352556e-15,
5.646879162955917,
0.5538440881360013
],
[
1.9536580012728038,
6.456094991394383,
7.681326000000002
],
[
1.9536580012728035,
1.830489841853321,
5.674728088136001
],
[
1.9536580012728035,
1.830489841853321,
9.687923911864
],
[
1.36802365352556e-15,
5.646879162955917,
4.567039911864001
],
[
8.568739342340973e-16,
1.0212740134148544,
2.560442
]
] |
[
[
3.9073160025456053,
0,
1.1068525398912269e-15
],
[
-1.9536580012728013,
7.477369004809238,
4.73226670239688e-16
],
[
0,
0,
10.241768
]
] |
[
19,
19,
40,
40,
29,
29,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.346703
| 0.2488
| 0
| 63
| 63
|
[
"K",
"Zr",
"Cu",
"Se"
] |
mp-1522522
|
mp-1522522
|
BaCeEuNbO6
|
# generated using pymatgen
data_BaCeEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11110784
_cell_length_b 6.17061232
_cell_length_c 8.66719885
_cell_angle_alpha 90.22637323
_cell_angle_beta 90.42576494
_cell_angle_gamma 89.96346474
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCeEuNbO6
_chemical_formula_sum 'Ba2 Ce2 Eu2 Nb2 O12'
_cell_volume 326.82216961
_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 0.50953003 0.53710494 0.24914921 1
Ba Ba1 1 0.49046997 0.46289506 0.75085079 1
Ce Ce2 1 0.00000000 0.50000000 0.00000000 1
Ce Ce3 1 0.50000000 -0.00000000 0.50000000 1
Eu Eu4 1 0.99075134 0.04675488 0.25218791 1
Eu Eu5 1 0.00924866 0.95324512 0.74781209 1
Nb Nb6 1 0.50000000 -0.00000000 0.00000000 1
Nb Nb7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.22418834 0.18748710 0.95440071 1
O O9 1 0.26471643 0.69976620 0.54075008 1
O O10 1 0.77581166 0.81251290 0.04559929 1
O O11 1 0.73528357 0.30023380 0.45924992 1
O O12 1 0.30335896 0.73321426 0.95713237 1
O O13 1 0.18302833 0.22214707 0.54399222 1
O O14 1 0.69664104 0.26678574 0.04286763 1
O O15 1 0.81697167 0.77785293 0.45600778 1
O O16 1 0.40644445 0.99109761 0.23068813 1
O O17 1 0.06858318 0.47093754 0.26849632 1
O O18 1 0.59355555 0.00890239 0.76931187 1
O O19 1 0.93141682 0.52906246 0.73150368 1
|
# generated using pymatgen
data_BaCeEuNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11110784
_cell_length_b 6.17061232
_cell_length_c 8.66719885
_cell_angle_alpha 89.77362677
_cell_angle_beta 89.57423506
_cell_angle_gamma 89.96346474
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCeEuNbO6
_chemical_formula_sum 'Ba2 Ce2 Eu2 Nb2 O12'
_cell_volume 326.82216993
_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 0.49046997 0.46289506 0.24914921 1.0
Ba Ba1 1 0.50953003 0.53710494 0.75085079 1.0
Ce Ce2 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu4 1 0.00924866 0.95324512 0.25218791 1.0
Eu Eu5 1 0.99075134 0.04675488 0.74781209 1.0
Nb Nb6 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.77581166 0.81251290 0.95440071 1.0
O O9 1 0.73528357 0.30023380 0.54075008 1.0
O O10 1 0.22418834 0.18748710 0.04559929 1.0
O O11 1 0.26471643 0.69976620 0.45924992 1.0
O O12 1 0.69664104 0.26678574 0.95713237 1.0
O O13 1 0.81697167 0.77785293 0.54399222 1.0
O O14 1 0.30335896 0.73321426 0.04286763 1.0
O O15 1 0.18302833 0.22214707 0.45600778 1.0
O O16 1 0.59355555 0.00890239 0.23068813 1.0
O O17 1 0.93141682 0.52906246 0.26849632 1.0
O O18 1 0.40644445 0.99109761 0.76931187 1.0
O O19 1 0.06858318 0.47093754 0.73150368 1.0
|
[
[
3.1157231182342655,
3.3142398787358878,
2.1231928699249423
],
[
2.998969690797164,
2.85632313775003,
6.474214987463622
],
[
0.0018768476070639799,
3.085281508242959,
-0.012189883963929251
],
[
3.055469556908651,
0,
4.310893812658211
],
[
6.054596619242198,
0.2885039333682371,
2.1396316587057136
],
[
0.06009618978923237,
5.882059083117681,
6.4577761986828515
],
[
3.055469556908651,
0,
-0.02270561234178863
],
[
0.0018768476070639799,
3.085281508242959,
4.321409541036071
],
[
1.3707050651977528,
1.156900965328197,
8.257229177084538
],
[
1.6202926951930283,
4.317951433906888,
4.657707236673485
],
[
4.743987743833677,
5.013662051157721,
0.34017868030402615
],
[
4.4944001138384015,
1.8526115825790297,
3.93970062071508
],
[
1.856560397049631,
4.5243447959160905,
8.264005081169241
],
[
1.1193088531271522,
1.3707724943627084,
4.701161308963403
],
[
4.2581324119818,
1.6462182205698277,
0.33340277621932257
],
[
4.995383955904279,
4.799790522123209,
3.896246548425161
],
[
2.4874775654543515,
6.115630257993583,
1.9568000250786524
],
[
0.42087539320202366,
2.9059497673988575,
2.3125152018030213
],
[
3.627215243577079,
0.05493275849233407,
6.640607832309912
],
[
5.693817415829407,
3.2646132490870605,
6.284892655585543
]
] |
[
[
6.110939113817302,
0,
-0.04541122468357726
],
[
0.0037536952141279598,
6.170563016485918,
-0.024379767927858502
],
[
0,
0,
8.66719885
]
] |
[
56,
56,
58,
58,
63,
63,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.336226
| 0
| 0.074907
| 2
| 2
|
[
"Ba",
"Ce",
"Eu",
"Nb",
"O"
] |
mp-1218544
|
mp-1218544
|
SrCaMnRuO6
|
# generated using pymatgen
data_SrCaMnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69236800
_cell_length_b 5.64323900
_cell_length_c 7.64812684
_cell_angle_alpha 89.38691565
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaMnRuO6
_chemical_formula_sum 'Sr2 Ca2 Mn2 Ru2 O12'
_cell_volume 245.66972005
_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 0.96658600 0.25409300 0.50013600 1
Sr Sr1 1 0.46658600 0.74590700 0.49986400 1
Ca Ca2 1 0.04484400 0.24496300 0.99936300 1
Ca Ca3 1 0.54484400 0.75503700 0.00063700 1
Mn Mn4 1 0.00157400 0.74840800 0.75357000 1
Mn Mn5 1 0.50157400 0.25159200 0.24643000 1
Ru Ru6 1 0.00095800 0.74883900 0.24443000 1
Ru Ru7 1 0.50095800 0.25116100 0.75557000 1
O O8 1 0.47107800 0.33792900 0.00532800 1
O O9 1 0.97107800 0.66207100 0.99467200 1
O O10 1 0.51189100 0.18191000 0.49726500 1
O O11 1 0.01189100 0.81809000 0.50273500 1
O O12 1 0.78044800 0.04739600 0.79656500 1
O O13 1 0.28044800 0.95260400 0.20343500 1
O O14 1 0.20502200 0.47277500 0.27929400 1
O O15 1 0.70502200 0.52722500 0.72070600 1
O O16 1 0.21943900 0.45223300 0.71972500 1
O O17 1 0.71943900 0.54776700 0.28027500 1
O O18 1 0.79816200 0.03099900 0.20402600 1
O O19 1 0.29816200 0.96900100 0.79597400 1
|
# generated using pymatgen
data_SrCaMnRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64323900
_cell_length_b 5.69236800
_cell_length_c 7.64812684
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.61308435
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCaMnRuO6
_chemical_formula_sum 'Sr2 Ca2 Mn2 Ru2 O12'
_cell_volume 245.66972003
_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 0.25409300 0.03341400 0.49986400 1.0
Sr Sr1 1 0.74590700 0.53341400 0.50013600 1.0
Ca Ca2 1 0.24496300 0.95515600 0.00063700 1.0
Ca Ca3 1 0.75503700 0.45515600 0.99936300 1.0
Mn Mn4 1 0.74840800 0.99842600 0.24643000 1.0
Mn Mn5 1 0.25159200 0.49842600 0.75357000 1.0
Ru Ru6 1 0.74883900 0.99904200 0.75557000 1.0
Ru Ru7 1 0.25116100 0.49904200 0.24443000 1.0
O O8 1 0.33792900 0.52892200 0.99467200 1.0
O O9 1 0.66207100 0.02892200 0.00532800 1.0
O O10 1 0.18191000 0.48810900 0.50273500 1.0
O O11 1 0.81809000 0.98810900 0.49726500 1.0
O O12 1 0.04739600 0.21955200 0.20343500 1.0
O O13 1 0.95260400 0.71955200 0.79656500 1.0
O O14 1 0.47277500 0.79497800 0.72070600 1.0
O O15 1 0.52722500 0.29497800 0.27929400 1.0
O O16 1 0.45223300 0.78056100 0.28027500 1.0
O O17 1 0.54776700 0.28056100 0.71972500 1.0
O O18 1 0.03099900 0.20183800 0.79597400 1.0
O O19 1 0.96900100 0.70183800 0.20402600 1.0
|
[
[
1.433825438749541,
5.502163215647999,
3.807680268755662
],
[
4.209090496555805,
2.655979215648,
3.780063144726889
],
[
1.3823056162602034,
0.255268550592,
-0.009919848512914548
],
[
4.260610319045143,
3.101452550591999,
7.597663261995465
],
[
4.223203429310003,
0.008959787232000001,
1.8395364577081288
],
[
1.4197125059953424,
2.855143787232,
5.748206955774422
],
[
4.22563552607812,
0.005453288544,
5.7334777317689
],
[
1.417280409227226,
2.851637288544,
1.8542656817136507
],
[
1.9069049391018,
2.681549332704,
7.586972309256865
],
[
3.7360109962035453,
5.527733332704,
0.0007711042256859247
],
[
1.0265028377913952,
2.913871947888,
3.8339966977896105
],
[
4.61641309751395,
0.06768794788800002,
3.75374671569294
],
[
0.2674516436697319,
4.442597220864,
1.5530347508121787
],
[
5.375464291635614,
1.5964132208639998,
6.034708662670372
],
[
2.667829581313985,
1.1670606720960002,
5.4835031278772535
],
[
2.9750863539913612,
4.013244672096,
2.104240285605298
],
[
2.5519128021709427,
1.249127541552,
2.116271371956735
],
[
3.0910031331344032,
4.095311541552,
5.471472041525817
],
[
0.17492475107853014,
4.543431827616001,
6.085838287503545
],
[
5.467991184226816,
1.697247827616,
1.5019051259790064
]
] |
[
[
5.642915935305346,
0,
-0.06038342651744837
],
[
-3.4855701253844103e-16,
5.692368,
3.4855701253844103e-16
],
[
0,
0,
7.64812684
]
] |
[
38,
38,
20,
20,
25,
25,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.355661
| 0.0391
| 0.030215
| 4
| 4
|
[
"Ca",
"Mn",
"O",
"Ru",
"Sr"
] |
mp-1187609
|
mp-1187609
|
YbDyZn2
|
# generated using pymatgen
data_YbDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07517265
_cell_length_b 5.07517265
_cell_length_c 5.07517265
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbDyZn2
_chemical_formula_sum 'Yb1 Dy1 Zn2'
_cell_volume 92.43521722
_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
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1
Zn Zn2 1 0.25000000 0.25000000 0.25000000 1
Zn Zn3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbDyZn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17737799
_cell_length_b 7.17737799
_cell_length_c 7.17737799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbDyZn2
_chemical_formula_sum 'Yb4 Dy4 Zn8'
_cell_volume 369.74086781
_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
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy6 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy7 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn8 1 0.75000000 0.25000000 0.75000000 1.0
Zn Zn9 1 0.75000000 0.25000000 0.25000000 1.0
Zn Zn10 1 0.75000000 0.75000000 0.25000000 1.0
Zn Zn11 1 0.75000000 0.75000000 0.75000000 1.0
Zn Zn12 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn13 1 0.25000000 0.25000000 0.75000000 1.0
Zn Zn14 1 0.25000000 0.75000000 0.75000000 1.0
Zn Zn15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9301522956613257,
2.071930558171453,
5.075172649999999
],
[
4.395228443491988,
3.1078958372571797,
7.612758974999998
],
[
1.4650761478306629,
1.0359652790857266,
2.537586325
]
] |
[
[
4.395228443491989,
0,
2.5375863249999995
],
[
1.465076147830662,
4.143861116342906,
2.537586325
],
[
0,
0,
5.075172649999999
]
] |
[
70,
66,
30,
30
] |
[
1,
1,
1
] | -0.338928
| 0
| 0
| 225
| 225
|
[
"Dy",
"Yb",
"Zn"
] |
mp-1221728
|
mp-1221728
|
MnCrPt6
|
# generated using pymatgen
data_MnCrPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93681000
_cell_length_b 3.93681000
_cell_length_c 7.82640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrPt6
_chemical_formula_sum 'Mn1 Cr1 Pt6'
_cell_volume 121.29729540
_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 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
Pt Pt4 1 0.50000000 0.00000000 0.24819100 1
Pt Pt5 1 0.50000000 0.00000000 0.75180900 1
Pt Pt6 1 0.00000000 0.50000000 0.24819100 1
Pt Pt7 1 0.00000000 0.50000000 0.75180900 1
|
# generated using pymatgen
data_MnCrPt6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93681000
_cell_length_b 3.93681000
_cell_length_c 7.82640300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnCrPt6
_chemical_formula_sum 'Mn1 Cr1 Pt6'
_cell_volume 121.29729540
_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 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt4 1 0.50000000 0.00000000 0.24819100 1.0
Pt Pt5 1 0.50000000 0.00000000 0.75180900 1.0
Pt Pt6 1 0.00000000 0.50000000 0.24819100 1.0
Pt Pt7 1 0.00000000 0.50000000 0.75180900 1.0
|
[
[
0,
0,
3.9132015
],
[
0,
0,
0
],
[
1.9684049999999997,
1.968405,
2.4106008826756457e-16
],
[
1.9684049999999997,
1.968405,
3.9132015000000004
],
[
1.968405,
0,
1.942442786973
],
[
1.968405,
0,
5.883960213027
],
[
-1.2053004413378229e-16,
1.968405,
1.942442786973
],
[
-1.2053004413378229e-16,
1.968405,
5.883960213027
]
] |
[
[
3.93681,
0,
2.4106008826756457e-16
],
[
-2.4106008826756457e-16,
3.93681,
2.4106008826756457e-16
],
[
0,
0,
7.826403
]
] |
[
25,
24,
78,
78,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.293994
| 0
| 0.008187
| 123
| 123
|
[
"Cr",
"Mn",
"Pt"
] |
mp-1183467
|
mp-1183467
|
CaCeRh2
|
# generated using pymatgen
data_CaCeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88665374
_cell_length_b 4.88665374
_cell_length_c 4.88665374
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeRh2
_chemical_formula_sum 'Ca1 Ce1 Rh2'
_cell_volume 82.51249199
_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 0.50000000 0.50000000 0.50000000 1
Ce Ce1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CaCeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.91077199
_cell_length_b 6.91077199
_cell_length_c 6.91077199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCeRh2
_chemical_formula_sum 'Ca4 Ce4 Rh8'
_cell_volume 330.04996706
_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 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Ce Ce4 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.8213108522254915,
1.9949680354438435,
4.886653739999999
],
[
0,
0,
0
],
[
1.4106554261127455,
0.9974840177219211,
2.4433268699999986
],
[
4.231966278338237,
2.9924520531657643,
7.329980609999998
]
] |
[
[
4.231966278338238,
0,
2.4433268699999995
],
[
1.410655426112745,
3.989936070887686,
2.4433268699999995
],
[
0,
0,
4.88665374
]
] |
[
20,
58,
45,
45
] |
[
1,
1,
1
] | -0.553756
| 0
| 0.020058
| 225
| 225
|
[
"Ca",
"Ce",
"Rh"
] |
mp-30243
|
mp-30243
|
Mg3(HO2)2
|
# generated using pymatgen
data_Mg3(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07281315
_cell_length_b 3.07281315
_cell_length_c 19.77834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998163
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3(HO2)2
_chemical_formula_sum 'Mg6 H4 O8'
_cell_volume 161.73090200
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.24986900 1
Mg Mg1 1 0.33333300 0.66666700 0.37367300 1
Mg Mg2 1 0.66666700 0.33333300 0.62632700 1
Mg Mg3 1 0.33333300 0.66666700 0.75013100 1
Mg Mg4 1 0.00000000 0.00000000 0.87408700 1
Mg Mg5 1 0.00000000 0.00000000 0.12591300 1
H H6 1 0.33333300 0.66666700 0.97678200 1
H H7 1 0.66666700 0.33333300 0.02321800 1
H H8 1 0.66666700 0.33333300 0.47630400 1
H H9 1 0.33333300 0.66666700 0.52369600 1
O O10 1 0.33333300 0.66666700 0.92780100 1
O O11 1 0.00000000 0.00000000 0.68835600 1
O O12 1 0.66666700 0.33333300 0.42735100 1
O O13 1 0.33333300 0.66666700 0.57264900 1
O O14 1 0.66666700 0.33333300 0.07219900 1
O O15 1 0.33333300 0.66666700 0.18807400 1
O O16 1 0.00000000 0.00000000 0.31164400 1
O O17 1 0.66666700 0.33333300 0.81192600 1
|
# generated using pymatgen
data_Mg3(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.07281315
_cell_length_b 3.07281315
_cell_length_c 19.77834700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3(HO2)2
_chemical_formula_sum 'Mg6 H4 O8'
_cell_volume 161.73087240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.24986900 1.0
Mg Mg1 1 0.33333333 0.66666667 0.37367300 1.0
Mg Mg2 1 0.66666667 0.33333333 0.62632700 1.0
Mg Mg3 1 0.33333333 0.66666667 0.75013100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.87408700 1.0
Mg Mg5 1 0.00000000 0.00000000 0.12591300 1.0
H H6 1 0.33333333 0.66666667 0.97678200 1.0
H H7 1 0.66666667 0.33333333 0.02321800 1.0
H H8 1 0.66666667 0.33333333 0.47630400 1.0
H H9 1 0.33333333 0.66666667 0.52369600 1.0
O O10 1 0.33333333 0.66666667 0.92780100 1.0
O O11 1 0.00000000 0.00000000 0.68835600 1.0
O O12 1 0.66666667 0.33333333 0.42735100 1.0
O O13 1 0.33333333 0.66666667 0.57264900 1.0
O O14 1 0.66666667 0.33333333 0.07219900 1.0
O O15 1 0.33333333 0.66666667 0.18807400 1.0
O O16 1 0.00000000 0.00000000 0.31164400 1.0
O O17 1 0.66666667 0.33333333 0.81192600 1.0
|
[
[
-3.970209358327509e-17,
1.774089335122552,
14.836351213457
],
[
1.5364070016023983,
0.887044667561276,
12.387712741469002
],
[
-3.970209358327509e-17,
1.774089335122552,
7.390634258531001
],
[
1.5364070016023983,
0.887044667561276,
4.941995786543001
],
[
0,
0,
2.490351005811001
],
[
0,
0,
17.287995994189
],
[
1.5364070016023983,
0.887044667561276,
0.45921366064600205
],
[
-3.970209358327509e-17,
1.774089335122552,
19.319133339354
],
[
-3.970209358327509e-17,
1.774089335122552,
10.357841210512
],
[
1.5364070016023983,
0.887044667561276,
9.420505789487999
],
[
1.5364070016023983,
0.887044667561276,
1.427976875053003
],
[
0,
0,
6.1638031724680005
],
[
-3.970209358327509e-17,
1.774089335122552,
11.326050631203
],
[
1.5364070016023983,
0.887044667561276,
8.452296368797002
],
[
-3.970209358327509e-17,
1.774089335122552,
18.350370124947002
],
[
1.5364070016023983,
0.887044667561276,
16.058554166322
],
[
0,
0,
13.614543827532
],
[
-3.970209358327509e-17,
1.774089335122552,
3.7197928336779995
]
] |
[
[
3.0728140032047966,
0,
8.704573630197089e-16
],
[
-1.5364070016023987,
2.6611340026838275,
1.881555394262698e-16
],
[
0,
0,
19.778347
]
] |
[
12,
12,
12,
12,
12,
12,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.456219
| 3.7709
| 0.017225
| 164
| 164
|
[
"H",
"Mg",
"O"
] |
mp-567891
|
mp-567891
|
NdAg2
|
# generated using pymatgen
data_NdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83995613
_cell_length_b 4.83995613
_cell_length_c 3.56566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000179
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAg2
_chemical_formula_sum 'Nd1 Ag2'
_cell_volume 72.33590022
_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
Ag Ag1 1 0.33333300 0.66666700 0.50000000 1
Ag Ag2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_NdAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83995613
_cell_length_b 4.83995613
_cell_length_c 3.56566400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAg2
_chemical_formula_sum 'Nd1 Ag2'
_cell_volume 72.33590150
_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 1.0
Ag Ag1 1 0.33333333 0.66666667 0.50000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.782832000000001,
2.7943499241191527,
8.729938540878342e-8
],
[
1.7828320000000004,
1.3971749620595764,
2.4199781086496914
]
] |
[
[
3.565664,
0,
2.183339502217474e-16
],
[
1.6047540979997226e-15,
4.191524886178729,
-2.4199779340509213
],
[
0,
0,
4.839956129999999
]
] |
[
60,
47,
47
] |
[
1,
1,
1
] | -0.272932
| 0
| 0.006725
| 191
| 191
|
[
"Nd",
"Ag"
] |
mp-31518
|
mp-31518
|
NbCoO4
|
# generated using pymatgen
data_NbCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.42265634
_cell_length_b 6.42265634
_cell_length_c 6.55160353
_cell_angle_alpha 72.96046261
_cell_angle_beta 72.96046261
_cell_angle_gamma 34.79365714
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCoO4
_chemical_formula_sum 'Nb2 Co2 O8'
_cell_volume 146.76377746
_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
Nb Nb0 1 0.10478200 0.10478200 0.76197900 1
Nb Nb1 1 0.89521800 0.89521800 0.23802100 1
Co Co2 1 0.79592000 0.79592000 0.82809500 1
Co Co3 1 0.20408000 0.20408000 0.17190500 1
O O4 1 0.94297500 0.94297500 0.86378100 1
O O5 1 0.05702500 0.05702500 0.13621900 1
O O6 1 0.73721200 0.73721200 0.13726100 1
O O7 1 0.14163400 0.14163400 0.47238400 1
O O8 1 0.64407200 0.64407200 0.79837300 1
O O9 1 0.85836600 0.85836600 0.52761600 1
O O10 1 0.26278800 0.26278800 0.86273900 1
O O11 1 0.35592800 0.35592800 0.20162700 1
|
# generated using pymatgen
data_NbCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25772799
_cell_length_b 3.84059400
_cell_length_c 6.55160353
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.88324068
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbCoO4
_chemical_formula_sum 'Nb4 Co4 O16'
_cell_volume 293.52755468
_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
Nb Nb0 1 0.39521800 0.50000000 0.76197900 1.0
Nb Nb1 1 0.10478200 0.00000000 0.23802100 1.0
Nb Nb2 1 0.89521800 0.00000000 0.76197900 1.0
Nb Nb3 1 0.60478200 0.50000000 0.23802100 1.0
Co Co4 1 0.20408000 0.00000000 0.82809500 1.0
Co Co5 1 0.29592000 0.50000000 0.17190500 1.0
Co Co6 1 0.70408000 0.50000000 0.82809500 1.0
Co Co7 1 0.79592000 0.00000000 0.17190500 1.0
O O8 1 0.05702500 0.00000000 0.86378100 1.0
O O9 1 0.44297500 0.50000000 0.13621900 1.0
O O10 1 0.26278800 0.00000000 0.13726100 1.0
O O11 1 0.35836600 0.50000000 0.47238400 1.0
O O12 1 0.35592800 0.00000000 0.79837300 1.0
O O13 1 0.14163400 0.00000000 0.52761600 1.0
O O14 1 0.23721200 0.50000000 0.86273900 1.0
O O15 1 0.14407200 0.50000000 0.20162700 1.0
O O16 1 0.55702500 0.50000000 0.86378100 1.0
O O17 1 0.94297500 0.00000000 0.13621900 1.0
O O18 1 0.76278800 0.50000000 0.13726100 1.0
O O19 1 0.85836600 0.00000000 0.47238400 1.0
O O20 1 0.85592800 0.50000000 0.79837300 1.0
O O21 1 0.64163400 0.50000000 0.52761600 1.0
O O22 1 0.73721200 0.00000000 0.86273900 1.0
O O23 1 0.64407200 0.00000000 0.20162700 1.0
|
[
[
1.9202969990045928,
4.610410392536905,
3.5045514402686235
],
[
-1.086283789066272e-15,
1.2223330459412327,
1.1650112086009035
],
[
-4.329049413906051e-16,
2.380692561849238,
4.657176319133137
],
[
1.9202969990045935,
3.4520508766289004,
0.012386329736391864
],
[
-9.926911662613244e-16,
0.6652243891584314,
5.444503886254001
],
[
1.9202969990045928,
5.167519049319706,
-0.7749412373844715
],
[
-1.015275505244869e-15,
3.065549965421587,
-0.08987586600969905
],
[
1.9202969990045933,
4.180513870147312,
1.7459537571011152
],
[
-1.575518894843883e-15,
4.152073413141294,
3.890881271578677
],
[
-7.867233407058385e-16,
1.6522295683308255,
2.9236088917684135
],
[
1.9202969990045933,
2.7671934730565515,
4.7594385148792275
],
[
1.9202969990045933,
1.680670025336844,
0.7786813772908515
]
] |
[
[
3.840593998009188,
0,
2.351685573243244e-16
],
[
-1.920296999004595,
5.832743438478137,
-1.882040881130472
],
[
0,
0,
6.55160353
]
] |
[
41,
41,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.264666
| 1.5858
| 0.02195
| 12
| 12
|
[
"Co",
"Nb",
"O"
] |
mp-1219202
|
mp-1219202
|
Sm2Ga3Co
|
# generated using pymatgen
data_Sm2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83677400
_cell_length_b 4.29710800
_cell_length_c 7.58539800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga3Co
_chemical_formula_sum 'Sm2 Ga3 Co1'
_cell_volume 125.06070145
_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
Sm Sm0 1 0.00000000 0.50000000 0.02205400 1
Sm Sm1 1 0.00000000 0.00000000 0.48638000 1
Ga Ga2 1 0.50000000 0.00000000 0.83515600 1
Ga Ga3 1 0.50000000 0.00000000 0.17508700 1
Ga Ga4 1 0.50000000 0.50000000 0.65384600 1
Co Co5 1 0.50000000 0.50000000 0.32747600 1
|
# generated using pymatgen
data_Sm2Ga3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83677400
_cell_length_b 4.29710800
_cell_length_c 7.58539800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Ga3Co
_chemical_formula_sum 'Sm2 Ga3 Co1'
_cell_volume 125.06070145
_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
Sm Sm0 1 0.00000000 0.50000000 0.02205400 1.0
Sm Sm1 1 0.00000000 0.00000000 0.48638000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.83515600 1.0
Ga Ga3 1 0.50000000 0.00000000 0.17508700 1.0
Ga Ga4 1 0.50000000 0.50000000 0.65384600 1.0
Co Co5 1 0.50000000 0.50000000 0.32747600 1.0
|
[
[
-1.315609889447621e-16,
2.148554,
0.16728836749200013
],
[
0,
0,
3.6893858792399996
],
[
1.918387,
0,
6.334990652088
],
[
1.918387,
0,
1.328104579626
],
[
1.9183869999999998,
2.148554,
4.959682140708001
],
[
1.9183869999999998,
2.148554,
2.484035795448
]
] |
[
[
3.836774,
0,
2.3493464990758934e-16
],
[
-2.631219778895242e-16,
4.297108,
2.631219778895242e-16
],
[
0,
0,
7.585398
]
] |
[
62,
62,
31,
31,
31,
27
] |
[
1,
1,
1
] | -0.529233
| 0
| 0.029728
| 25
| 25
|
[
"Co",
"Ga",
"Sm"
] |
mp-1227950
|
mp-1227950
|
BaAlSn
|
# generated using pymatgen
data_BaAlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69650420
_cell_length_b 4.69650420
_cell_length_c 5.17744400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000277
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlSn
_chemical_formula_sum 'Ba1 Al1 Sn1'
_cell_volume 98.89981045
_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 0.66666700 0.33333300 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Sn Sn2 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_BaAlSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69650420
_cell_length_b 4.69650420
_cell_length_c 5.17744400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAlSn
_chemical_formula_sum 'Ba1 Al1 Sn1'
_cell_volume 98.89981336
_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 0.66666667 0.33333333 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn2 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
9.397300717853642e-16,
2.7115280019627743,
5.177444000000001
],
[
0,
0,
2.588722
],
[
2.348252001682124,
1.3557640009813872,
2.5887220000000006
]
] |
[
[
4.696504003364247,
0,
1.3304113057009798e-15
],
[
-2.3482520016821233,
4.067292002944162,
2.87577941785605e-16
],
[
0,
0,
5.177444
]
] |
[
56,
13,
50
] |
[
1,
1,
1
] | -0.458717
| 0
| 0.026086
| 187
| 187
|
[
"Al",
"Ba",
"Sn"
] |
mp-867288
|
mp-867288
|
TbHg3
|
# generated using pymatgen
data_TbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66539664
_cell_length_b 6.66539664
_cell_length_c 5.03866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000634
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg3
_chemical_formula_sum 'Tb2 Hg6'
_cell_volume 193.86433186
_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
Tb Tb0 1 0.33333300 0.66666700 0.25000000 1
Tb Tb1 1 0.66666700 0.33333300 0.75000000 1
Hg Hg2 1 0.83381700 0.16618300 0.25000000 1
Hg Hg3 1 0.83381700 0.66763300 0.25000000 1
Hg Hg4 1 0.33236700 0.16618300 0.25000000 1
Hg Hg5 1 0.16618300 0.83381700 0.75000000 1
Hg Hg6 1 0.16618300 0.33236700 0.75000000 1
Hg Hg7 1 0.66763300 0.83381700 0.75000000 1
|
# generated using pymatgen
data_TbHg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66539664
_cell_length_b 6.66539664
_cell_length_c 5.03866300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg3
_chemical_formula_sum 'Tb2 Hg6'
_cell_volume 193.86434432
_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
Tb Tb0 1 0.33333333 0.66666667 0.25000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.75000000 1.0
Hg Hg2 1 0.83381700 0.16618300 0.25000000 1.0
Hg Hg3 1 0.83381700 0.66763400 0.25000000 1.0
Hg Hg4 1 0.33236600 0.16618300 0.25000000 1.0
Hg Hg5 1 0.16618300 0.83381700 0.75000000 1.0
Hg Hg6 1 0.16618300 0.33236600 0.75000000 1.0
Hg Hg7 1 0.66763400 0.83381700 0.75000000 1.0
|
[
[
3.778997250000001,
3.84826829850895,
4.258258124876752e-7
],
[
1.2596657500000006,
1.9241341492544757,
3.332698532912907
],
[
3.77899725,
0.9592751559766689,
1.6615135208851972
],
[
3.77899725,
0.9592751559766689,
5.003876666013197
],
[
3.778997250000001,
3.8538463634076376,
3.332695413744727
],
[
1.2596657500000017,
4.813127291786755,
1.6711854378535225
],
[
1.2596657500000024,
4.813127291786755,
-1.6711777072744776
],
[
1.2596657500000012,
1.9185560843557852,
0.0000035449939918671486
]
] |
[
[
5.038663,
0,
3.0852912574660997e-16
],
[
2.2100039329116352e-15,
5.772402447763424,
-3.3326976812612816
],
[
0,
0,
6.66539664
]
] |
[
65,
65,
80,
80,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.359404
| 0
| 0
| 194
| 194
|
[
"Tb",
"Hg"
] |
mp-7148
|
mp-7148
|
K2SrTa2O7
|
# generated using pymatgen
data_K2SrTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40392245
_cell_length_b 11.40392245
_cell_length_c 11.40392245
_cell_angle_alpha 159.70744540
_cell_angle_beta 159.70744540
_cell_angle_gamma 28.85212749
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SrTa2O7
_chemical_formula_sum 'K2 Sr1 Ta2 O7'
_cell_volume 178.29230150
_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 0.80683000 0.80683000 0.00000000 1
K K1 1 0.19317000 0.19317000 0.00000000 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.59606600 0.59606600 0.00000000 1
Ta Ta4 1 0.40393400 0.40393400 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.31908900 0.31908900 0.00000000 1
O O7 1 0.68091100 0.68091100 0.00000000 1
O O8 1 0.91261700 0.41261700 0.50000000 1
O O9 1 0.41261700 0.91261700 0.50000000 1
O O10 1 0.58738300 0.08738300 0.50000000 1
O O11 1 0.08738300 0.58738300 0.50000000 1
|
# generated using pymatgen
data_K2SrTa2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01787200
_cell_length_b 4.01787200
_cell_length_c 22.08871201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2SrTa2O7
_chemical_formula_sum 'K4 Sr2 Ta4 O14'
_cell_volume 356.58460345
_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 0.50000000 0.50000000 0.69317000 1.0
K K1 1 0.00000000 0.00000000 0.80683000 1.0
K K2 1 0.00000000 0.00000000 0.19317000 1.0
K K3 1 0.50000000 0.50000000 0.30683000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.90393400 1.0
Ta Ta7 1 0.00000000 0.00000000 0.59606600 1.0
Ta Ta8 1 0.00000000 0.00000000 0.40393400 1.0
Ta Ta9 1 0.50000000 0.50000000 0.09606600 1.0
O O10 1 0.50000000 0.50000000 0.00000000 1.0
O O11 1 0.00000000 0.00000000 0.68091100 1.0
O O12 1 0.50000000 0.50000000 0.81908900 1.0
O O13 1 0.50000000 0.00000000 0.58738300 1.0
O O14 1 0.00000000 0.50000000 0.58738300 1.0
O O15 1 0.50000000 0.00000000 0.91261700 1.0
O O16 1 0.00000000 0.50000000 0.91261700 1.0
O O17 1 0.00000000 0.00000000 0.50000000 1.0
O O18 1 0.50000000 0.50000000 0.18091100 1.0
O O19 1 0.00000000 0.00000000 0.31908900 1.0
O O20 1 0.00000000 0.50000000 0.08738300 1.0
O O21 1 0.50000000 0.00000000 0.08738300 1.0
O O22 1 0.00000000 0.50000000 0.41261700 1.0
O O23 1 0.50000000 0.00000000 0.41261700 1.0
|
[
[
3.0888436412850444,
3.189405822748546,
5.855989379416294
],
[
0.7395262027775764,
0.7636026458861677,
4.132341593753759
],
[
0,
0,
0
],
[
2.28196109947103,
2.3562539458652196,
1.3472724789352797
],
[
1.5464087445915904,
1.5967545227694944,
8.64105849423477
],
[
1.9141849220313099,
1.9765042343173567,
-0.7077957384149739
],
[
1.2215907051720976,
1.261361519248182,
6.826032752545909
],
[
2.606779138890523,
2.6916469493865316,
3.162298220624144
],
[
3.557169166070095,
1.6310784953026494,
8.472909561511473
],
[
1.5163167158563868,
3.6075827296200065,
8.472909561489864
],
[
2.3120531282062333,
0.3454257390147069,
1.5154214116801854
],
[
0.27120067799252445,
2.321929973332064,
1.515421411658577
]
] |
[
[
3.955037372245019,
0,
-0.7077957383933648
],
[
-0.12666752818239896,
3.9530084686347142,
-0.7077957384365833
],
[
0,
0,
11.40392245
]
] |
[
19,
19,
38,
73,
73,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.151809
| 2.133
| 0
| 139
| 139
|
[
"K",
"O",
"Sr",
"Ta"
] |
mp-1186620
|
mp-1186620
|
PmMg2
|
# generated using pymatgen
data_PmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11043214
_cell_length_b 6.11043214
_cell_length_c 6.11043214
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMg2
_chemical_formula_sum 'Pm2 Mg4'
_cell_volume 161.32466710
_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
Pm Pm0 1 0.75000000 0.75000000 0.75000000 1
Pm Pm1 1 0.50000000 0.50000000 0.50000000 1
Mg Mg2 1 0.12500000 0.12500000 0.12500000 1
Mg Mg3 1 0.62500000 0.12500000 0.12500000 1
Mg Mg4 1 0.12500000 0.62500000 0.12500000 1
Mg Mg5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_PmMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.64145600
_cell_length_b 8.64145600
_cell_length_c 8.64145600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMg2
_chemical_formula_sum 'Pm8 Mg16'
_cell_volume 645.29866938
_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
Pm Pm0 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm1 1 0.50000000 0.50000000 0.00000000 1.0
Pm Pm2 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm3 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg8 1 0.12500000 0.12500000 0.62500000 1.0
Mg Mg9 1 0.37500000 0.12500000 0.87500000 1.0
Mg Mg10 1 0.37500000 0.37500000 0.62500000 1.0
Mg Mg11 1 0.12500000 0.37500000 0.87500000 1.0
Mg Mg12 1 0.12500000 0.62500000 0.12500000 1.0
Mg Mg13 1 0.37500000 0.62500000 0.37500000 1.0
Mg Mg14 1 0.37500000 0.87500000 0.12500000 1.0
Mg Mg15 1 0.12500000 0.87500000 0.37500000 1.0
Mg Mg16 1 0.62500000 0.12500000 0.12500000 1.0
Mg Mg17 1 0.87500000 0.12500000 0.37500000 1.0
Mg Mg18 1 0.87500000 0.37500000 0.12500000 1.0
Mg Mg19 1 0.62500000 0.37500000 0.37500000 1.0
Mg Mg20 1 0.62500000 0.62500000 0.62500000 1.0
Mg Mg21 1 0.87500000 0.62500000 0.87500000 1.0
Mg Mg22 1 0.87500000 0.87500000 0.62500000 1.0
Mg Mg23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
1.7639298204469713,
1.2472867375752241,
3.055216070000003
],
[
3.5278596408939413,
2.4945734751504456,
6.110432140000002
],
[
3.5278596408939404,
4.365503581513277,
9.165648210000002
],
[
6.173754371564396,
4.365503581513278,
7.638040175000003
],
[
6.173754371564396,
4.365503581513277,
10.693256245000002
],
[
5.291789461340912,
1.8709301063628339,
9.165648210000002
]
] |
[
[
5.291789461340913,
0,
3.0552160700000015
],
[
1.763929820446969,
4.989146950300888,
3.055216070000002
],
[
0,
0,
6.1104321399999995
]
] |
[
61,
61,
12,
12,
12,
12
] |
[
1,
1,
1
] | -0.094226
| 0
| 0.020011
| 227
| 227
|
[
"Mg",
"Pm"
] |
mp-505158
|
mp-505158
|
CsHoS2
|
# generated using pymatgen
data_CsHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38877327
_cell_length_b 8.38877327
_cell_length_c 8.38877289
_cell_angle_alpha 28.16905438
_cell_angle_beta 28.16905438
_cell_angle_gamma 28.16905611
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoS2
_chemical_formula_sum 'Cs1 Ho1 S2'
_cell_volume 116.22477911
_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 0.00000000 0.00000000 0.00000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
S S2 1 0.22731400 0.22731400 0.22731400 1
S S3 1 0.77268600 0.77268600 0.77268600 1
|
# generated using pymatgen
data_CsHoS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.08286783
_cell_length_b 4.08286783
_cell_length_c 24.15231264
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsHoS2
_chemical_formula_sum 'Cs3 Ho3 S6'
_cell_volume 348.67434651
_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
Cs Cs0 1 0.00000000 0.00000000 0.00000000 1.0
Cs Cs1 1 0.66666667 0.33333333 0.33333333 1.0
Cs Cs2 1 0.33333333 0.66666667 0.66666667 1.0
Ho Ho3 1 0.33333333 0.66666667 0.16666667 1.0
Ho Ho4 1 1.00000000 1.00000000 0.50000000 1.0
Ho Ho5 1 0.66666667 0.33333333 0.83333333 1.0
S S6 1 0.00000000 0.00000000 0.22731400 1.0
S S7 1 0.66666667 0.33333333 0.10601933 1.0
S S8 1 0.66666667 0.33333333 0.56064733 1.0
S S9 1 0.33333333 0.66666667 0.43935267 1.0
S S10 1 0.33333333 0.66666667 0.89398067 1.0
S S11 1 0.00000000 0.00000000 0.77268600 1.0
|
[
[
0,
0,
0
],
[
2.907774491650893,
1.749287177716812,
5.187964538381203
],
[
1.3219557015902623,
0.7952749310310387,
3.11982474928533
],
[
4.493593281711525,
2.703299424402586,
7.256104327477079
]
] |
[
[
3.9601276362673894,
0,
0.993578093381203
],
[
1.8554213470343974,
3.4985743554336244,
0.993578093381203
],
[
0,
0,
8.38877289
]
] |
[
55,
67,
16,
16
] |
[
1,
1,
1
] | -2.066556
| 2.2477
| 0.002757
| 166
| 166
|
[
"Cs",
"Ho",
"S"
] |
mp-11393
|
mp-11393
|
Nb3Ga2
|
# generated using pymatgen
data_Nb3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95252000
_cell_length_b 6.95252000
_cell_length_c 3.53096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ga2
_chemical_formula_sum 'Nb6 Ga4'
_cell_volume 170.67804530
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1
Nb Nb2 1 0.67546500 0.17546500 0.50000000 1
Nb Nb3 1 0.17546500 0.32453500 0.50000000 1
Nb Nb4 1 0.82453500 0.67546500 0.50000000 1
Nb Nb5 1 0.32453500 0.82453500 0.50000000 1
Ga Ga6 1 0.87395000 0.37395000 0.00000000 1
Ga Ga7 1 0.37395000 0.12605000 0.00000000 1
Ga Ga8 1 0.62605000 0.87395000 0.00000000 1
Ga Ga9 1 0.12605000 0.62605000 0.00000000 1
|
# generated using pymatgen
data_Nb3Ga2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95252000
_cell_length_b 6.95252000
_cell_length_c 3.53096300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3Ga2
_chemical_formula_sum 'Nb6 Ga4'
_cell_volume 170.67804530
_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
Nb Nb0 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb1 1 0.50000000 0.50000000 0.00000000 1.0
Nb Nb2 1 0.17546500 0.67546500 0.50000000 1.0
Nb Nb3 1 0.32453500 0.17546500 0.50000000 1.0
Nb Nb4 1 0.67546500 0.82453500 0.50000000 1.0
Nb Nb5 1 0.82453500 0.32453500 0.50000000 1.0
Ga Ga6 1 0.37395000 0.87395000 0.00000000 1.0
Ga Ga7 1 0.12605000 0.37395000 0.00000000 1.0
Ga Ga8 1 0.87395000 0.62605000 0.00000000 1.0
Ga Ga9 1 0.62605000 0.12605000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.530963,
3.47626,
3.4762600000000003
],
[
1.7654814999999997,
4.696183921799999,
1.2199239218000004
],
[
1.7654815,
1.2199239218,
2.2563360782000004
],
[
1.7654814999999995,
5.732596078200001,
4.6961839218
],
[
1.7654814999999995,
2.2563360782,
5.732596078200001
],
[
3.5309629999999994,
6.076154853999999,
2.599894854000001
],
[
3.530963,
2.5998948540000004,
0.8763651460000004
],
[
3.5309629999999994,
4.352625146,
6.076154854
],
[
3.530963,
0.8763651459999999,
4.352625146000001
]
] |
[
[
3.530963,
0,
2.1620912679288678e-16
],
[
-4.257190682003978e-16,
6.95252,
4.257190682003978e-16
],
[
0,
0,
6.95252
]
] |
[
41,
41,
41,
41,
41,
41,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.363218
| 0
| 0
| 127
| 127
|
[
"Nb",
"Ga"
] |
mp-12543
|
mp-12543
|
Dy3Pd2
|
# generated using pymatgen
data_Dy3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81035600
_cell_length_b 7.81035600
_cell_length_c 3.94486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Pd2
_chemical_formula_sum 'Dy6 Pd4'
_cell_volume 240.64307281
_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 0.83518900 0.66481100 0.50000000 1
Dy Dy1 1 0.33518900 0.83518900 0.50000000 1
Dy Dy2 1 0.16481100 0.33518900 0.50000000 1
Dy Dy3 1 0.66481100 0.16481100 0.50000000 1
Dy Dy4 1 0.50000000 0.50000000 0.00000000 1
Dy Dy5 1 0.00000000 0.00000000 0.00000000 1
Pd Pd6 1 0.13248000 0.63248000 0.00000000 1
Pd Pd7 1 0.63248000 0.86752000 0.00000000 1
Pd Pd8 1 0.36752000 0.13248000 0.00000000 1
Pd Pd9 1 0.86752000 0.36752000 0.00000000 1
|
# generated using pymatgen
data_Dy3Pd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81035600
_cell_length_b 7.81035600
_cell_length_c 3.94486100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Pd2
_chemical_formula_sum 'Dy6 Pd4'
_cell_volume 240.64307281
_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 0.66481100 0.83518900 0.50000000 1.0
Dy Dy1 1 0.83518900 0.33518900 0.50000000 1.0
Dy Dy2 1 0.33518900 0.16481100 0.50000000 1.0
Dy Dy3 1 0.16481100 0.66481100 0.50000000 1.0
Dy Dy4 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd6 1 0.63248000 0.13248000 0.00000000 1.0
Pd Pd7 1 0.86752000 0.63248000 0.00000000 1.0
Pd Pd8 1 0.13248000 0.36752000 0.00000000 1.0
Pd Pd9 1 0.36752000 0.86752000 0.00000000 1.0
|
[
[
1.9724304999999995,
6.523123417283999,
5.192410582716
],
[
1.9724304999999998,
2.617945417284,
6.523123417283999
],
[
1.9724305,
1.287232582716,
2.617945417284
],
[
1.9724304999999998,
5.192410582716,
1.2872325827160005
],
[
-2.3912318689003297e-16,
3.905178,
3.9051780000000003
],
[
0,
0,
0
],
[
-6.33580795983831e-17,
1.0347159628799996,
4.93989396288
],
[
-3.0248126648841625e-16,
4.93989396288,
6.77564003712
],
[
-1.7576510729164987e-16,
2.8704620371199994,
1.0347159628799998
],
[
-4.148882941816829e-16,
6.77564003712,
2.87046203712
]
] |
[
[
3.944861,
0,
2.415530698365613e-16
],
[
-4.782463737800662e-16,
7.810356,
4.782463737800662e-16
],
[
0,
0,
7.810356
]
] |
[
66,
66,
66,
66,
66,
66,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.733033
| 0
| 0
| 127
| 127
|
[
"Dy",
"Pd"
] |
mp-1188423
|
mp-1188423
|
Sm2Al2Fe15
|
# generated using pymatgen
data_Sm2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44534969
_cell_length_b 6.44534969
_cell_length_c 6.44534909
_cell_angle_alpha 82.37573597
_cell_angle_beta 82.37573597
_cell_angle_gamma 82.37573723
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Al2Fe15
_chemical_formula_sum 'Sm2 Al2 Fe15'
_cell_volume 261.23203540
_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
Sm Sm0 1 0.65323200 0.65323200 0.65323200 1
Sm Sm1 1 0.34676800 0.34676800 0.34676800 1
Al Al2 1 0.89821600 0.89821600 0.89821600 1
Al Al3 1 0.10178400 0.10178400 0.10178400 1
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1
Fe Fe5 1 0.50000000 0.00000000 0.00000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.70936000 0.29064000 0.00000000 1
Fe Fe8 1 0.00000000 0.70936000 0.29064000 1
Fe Fe9 1 0.29064000 0.00000000 0.70936000 1
Fe Fe10 1 0.00000000 0.29064000 0.70936000 1
Fe Fe11 1 0.70936000 0.00000000 0.29064000 1
Fe Fe12 1 0.29064000 0.70936000 0.00000000 1
Fe Fe13 1 0.34114500 0.34114500 0.84194600 1
Fe Fe14 1 0.84194600 0.34114500 0.34114500 1
Fe Fe15 1 0.34114500 0.84194600 0.34114500 1
Fe Fe16 1 0.65885500 0.65885500 0.15805400 1
Fe Fe17 1 0.15805400 0.65885500 0.65885500 1
Fe Fe18 1 0.65885500 0.15805400 0.65885500 1
|
# generated using pymatgen
data_Sm2Al2Fe15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48891375
_cell_length_b 8.48891375
_cell_length_c 12.55777866
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Al2Fe15
_chemical_formula_sum 'Sm6 Al6 Fe45'
_cell_volume 783.69612157
_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
Sm Sm0 1 0.33333333 0.66666667 0.31989867 1.0
Sm Sm1 1 0.33333333 0.66666667 0.01343467 1.0
Sm Sm2 1 0.00000000 0.00000000 0.65323200 1.0
Sm Sm3 1 0.00000000 0.00000000 0.34676800 1.0
Sm Sm4 1 0.66666667 0.33333333 0.98656533 1.0
Sm Sm5 1 0.66666667 0.33333333 0.68010133 1.0
Al Al6 1 0.33333333 0.66666667 0.56488267 1.0
Al Al7 1 0.33333333 0.66666667 0.76845067 1.0
Al Al8 1 0.00000000 0.00000000 0.89821600 1.0
Al Al9 1 0.00000000 0.00000000 0.10178400 1.0
Al Al10 1 0.66666667 0.33333333 0.23154933 1.0
Al Al11 1 0.66666667 0.33333333 0.43511733 1.0
Fe Fe12 1 0.16666667 0.33333333 0.83333333 1.0
Fe Fe13 1 0.33333333 0.16666667 0.16666667 1.0
Fe Fe14 1 0.83333333 0.16666667 0.16666667 1.0
Fe Fe15 1 0.37602667 0.33333333 0.33333333 1.0
Fe Fe16 1 0.00000000 0.70936000 0.00000000 1.0
Fe Fe17 1 0.29064000 0.29064000 0.00000000 1.0
Fe Fe18 1 0.00000000 0.29064000 0.00000000 1.0
Fe Fe19 1 0.70936000 0.70936000 0.00000000 1.0
Fe Fe20 1 0.95730667 0.33333333 0.33333333 1.0
Fe Fe21 1 0.16639967 0.33279933 0.17474533 1.0
Fe Fe22 1 0.66720067 0.83360033 0.17474533 1.0
Fe Fe23 1 0.16639967 0.83360033 0.17474533 1.0
Fe Fe24 1 0.50026700 0.00053400 0.15858800 1.0
Fe Fe25 1 0.99946600 0.49973300 0.15858800 1.0
Fe Fe26 1 0.50026700 0.49973300 0.15858800 1.0
Fe Fe27 1 0.83333333 0.66666667 0.16666667 1.0
Fe Fe28 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe29 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe30 1 0.04269333 0.66666667 0.66666667 1.0
Fe Fe31 1 0.66666667 0.04269333 0.33333333 1.0
Fe Fe32 1 0.95730667 0.62397333 0.33333333 1.0
Fe Fe33 1 0.66666667 0.62397333 0.33333333 1.0
Fe Fe34 1 0.37602667 0.04269333 0.33333333 1.0
Fe Fe35 1 0.62397333 0.66666667 0.66666667 1.0
Fe Fe36 1 0.83306633 0.66613267 0.50807867 1.0
Fe Fe37 1 0.33386733 0.16693367 0.50807867 1.0
Fe Fe38 1 0.83306633 0.16693367 0.50807867 1.0
Fe Fe39 1 0.16693367 0.33386733 0.49192133 1.0
Fe Fe40 1 0.66613267 0.83306633 0.49192133 1.0
Fe Fe41 1 0.16693367 0.83306633 0.49192133 1.0
Fe Fe42 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe43 1 0.66666667 0.83333333 0.83333333 1.0
Fe Fe44 1 0.16666667 0.83333333 0.83333333 1.0
Fe Fe45 1 0.70936000 0.00000000 0.00000000 1.0
Fe Fe46 1 0.33333333 0.37602667 0.66666667 1.0
Fe Fe47 1 0.62397333 0.95730667 0.66666667 1.0
Fe Fe48 1 0.33333333 0.95730667 0.66666667 1.0
Fe Fe49 1 0.04269333 0.37602667 0.66666667 1.0
Fe Fe50 1 0.29064000 0.00000000 0.00000000 1.0
Fe Fe51 1 0.49973300 0.99946600 0.84141200 1.0
Fe Fe52 1 0.00053400 0.50026700 0.84141200 1.0
Fe Fe53 1 0.49973300 0.50026700 0.84141200 1.0
Fe Fe54 1 0.83360033 0.66720067 0.82525467 1.0
Fe Fe55 1 0.33279933 0.16639967 0.82525467 1.0
Fe Fe56 1 0.83360033 0.16639967 0.82525467 1.0
|
[
[
2.474769266833221,
2.2000319907238515,
2.8281140686866912
],
[
4.661902129700546,
4.144359621892802,
5.3275233277475005
],
[
0.7263989614247928,
0.6457575558985733,
0.8301133967586578
],
[
6.410272435108974,
5.69863405671808,
7.325523999675536
],
[
0,
0,
3.222674545
],
[
0.37415109560215487,
3.1721958063083266,
6.872921166608548
],
[
3.9424867938690378,
6.344391612616653,
7.728065319825645
],
[
4.749140128344124,
1.8439339782909048,
7.300493243217097
],
[
2.6050178170412632,
6.344391612616653,
5.675756080390514
],
[
0.5308156423526892,
4.500457634325749,
2.479881316043679
],
[
4.531653579492503,
4.030239721879947e-18,
2.479881316043679
],
[
0.21748654885162066,
1.8439339782909048,
4.820611927173417
],
[
2.3875312681896426,
4.500457634325749,
7.300493243217097
],
[
4.702031632963255,
4.180034135930546,
2.14554520720656
],
[
4.327281147305945,
1.0027564719405133,
4.945125429752375
],
[
1.5027299465650583,
4.180034135930545,
4.945125429752375
],
[
2.434639763570512,
2.1643574766861082,
6.010092189227633
],
[
2.8093902492278215,
5.34163514067614,
3.2105119666818176
],
[
5.6339414499687095,
2.164357476686108,
3.2105119666818176
]
] |
[
[
6.3883692053294565,
0,
0.8551441532170969
],
[
0.7483021912043097,
6.344391612616653,
0.8551441532170969
],
[
0,
0,
6.44534909
]
] |
[
62,
62,
13,
13,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.058622
| 0
| 0.032286
| 166
| 166
|
[
"Al",
"Fe",
"Sm"
] |
mp-754239
|
mp-754239
|
ScGaO3
|
# generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06465400
_cell_length_b 5.38396700
_cell_length_c 7.58976000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaO3
_chemical_formula_sum 'Sc4 Ga4 O12'
_cell_volume 206.95704442
_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
Sc Sc0 1 0.02415800 0.93043200 0.75000000 1
Sc Sc1 1 0.47584200 0.43043200 0.75000000 1
Sc Sc2 1 0.52415800 0.56956800 0.25000000 1
Sc Sc3 1 0.97584200 0.06956800 0.25000000 1
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1
Ga Ga7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.14106200 0.43750800 0.25000000 1
O O9 1 0.18591700 0.18899200 0.57163800 1
O O10 1 0.18591700 0.18899200 0.92836200 1
O O11 1 0.31408300 0.68899200 0.57163800 1
O O12 1 0.31408300 0.68899200 0.92836200 1
O O13 1 0.35893800 0.93750800 0.25000000 1
O O14 1 0.64106200 0.06249200 0.75000000 1
O O15 1 0.68591700 0.31100800 0.07163800 1
O O16 1 0.68591700 0.31100800 0.42836200 1
O O17 1 0.81408300 0.81100800 0.07163800 1
O O18 1 0.81408300 0.81100800 0.42836200 1
O O19 1 0.85893800 0.56249200 0.75000000 1
|
# generated using pymatgen
data_ScGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06465400
_cell_length_b 5.38396700
_cell_length_c 7.58976000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScGaO3
_chemical_formula_sum 'Sc4 Ga4 O12'
_cell_volume 206.95704442
_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
Sc Sc0 1 0.02415800 0.93043200 0.75000000 1.0
Sc Sc1 1 0.47584200 0.43043200 0.75000000 1.0
Sc Sc2 1 0.52415800 0.56956800 0.25000000 1.0
Sc Sc3 1 0.97584200 0.06956800 0.25000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.14106200 0.43750800 0.25000000 1.0
O O9 1 0.18591700 0.18899200 0.57163800 1.0
O O10 1 0.18591700 0.18899200 0.92836200 1.0
O O11 1 0.31408300 0.68899200 0.57163800 1.0
O O12 1 0.31408300 0.68899200 0.92836200 1.0
O O13 1 0.35893800 0.93750800 0.25000000 1.0
O O14 1 0.64106200 0.06249200 0.75000000 1.0
O O15 1 0.68591700 0.31100800 0.07163800 1.0
O O16 1 0.68591700 0.31100800 0.42836200 1.0
O O17 1 0.81408300 0.81100800 0.07163800 1.0
O O18 1 0.81408300 0.81100800 0.42836200 1.0
O O19 1 0.85893800 0.56249200 0.75000000 1.0
|
[
[
0.12235191133199969,
5.009415183744,
5.6923200000000005
],
[
2.409975088668,
2.317431683744,
5.6923200000000005
],
[
2.654678911332,
3.066535316256,
1.8974400000000005
],
[
4.942302088668,
0.37455181625600004,
1.8974400000000002
],
[
-1.6483644883162445e-16,
2.6919835,
1.6483644883162445e-16
],
[
-1.6483644883162445e-16,
2.6919835,
3.79488
],
[
2.532327,
0,
1.5506030774722096e-16
],
[
2.532327,
0,
3.79488
],
[
0.7144302225479998,
2.3555286342360002,
1.8974400000000002
],
[
0.9416052777179998,
1.017526691264,
4.33859522688
],
[
0.9416052777179998,
1.017526691264,
7.04604477312
],
[
1.5907217222819998,
3.7095101912640005,
4.33859522688
],
[
1.5907217222819998,
3.7095101912640005,
7.04604477312
],
[
1.8178967774519996,
5.047512134236,
1.8974400000000005
],
[
3.246757222548,
0.336454865764,
5.6923200000000005
],
[
3.473932277718,
1.6744568087360001,
0.5437152268800003
],
[
3.473932277718,
1.6744568087360001,
3.2511647731200006
],
[
4.123048722282,
4.366440308736,
0.5437152268800005
],
[
4.123048722282,
4.366440308736,
3.2511647731200006
],
[
4.350223777452,
3.028438365764,
5.6923200000000005
]
] |
[
[
5.064654,
0,
3.1012061549444193e-16
],
[
-3.296728976632489e-16,
5.383967,
3.296728976632489e-16
],
[
0,
0,
7.58976
]
] |
[
21,
21,
21,
21,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.042403
| 4.0847
| 0.076462
| 62
| 62
|
[
"Ga",
"O",
"Sc"
] |
mp-780191
|
mp-780191
|
Li4Co3OF11
|
# generated using pymatgen
data_Li4Co3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81291100
_cell_length_b 5.95587194
_cell_length_c 6.22542590
_cell_angle_alpha 99.74572429
_cell_angle_beta 100.08855256
_cell_angle_gamma 98.83568843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co3OF11
_chemical_formula_sum 'Li4 Co3 O1 F11'
_cell_volume 205.37193844
_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 0.68307100 0.42842400 0.87486100 1
Li Li1 1 0.14388100 0.34906900 0.60800500 1
Li Li2 1 0.87559100 0.66680300 0.39273400 1
Li Li3 1 0.30514000 0.57412600 0.12296500 1
Co Co4 1 0.60126100 0.15507600 0.34104500 1
Co Co5 1 0.97771200 0.99701500 0.98900100 1
Co Co6 1 0.40885300 0.84874000 0.67020400 1
O O7 1 0.66069200 0.00976300 0.86925000 1
F F8 1 0.08880500 0.29233700 0.94763800 1
F F9 1 0.38235600 0.15330700 0.55133100 1
F F10 1 0.92420400 0.13582800 0.28933800 1
F F11 1 0.40561800 0.57877200 0.82291500 1
F F12 1 0.80130400 0.39301400 0.58679000 1
F F13 1 0.21153500 0.60747100 0.41866000 1
F F14 1 0.58503300 0.40301300 0.18399200 1
F F15 1 0.07069200 0.86884600 0.71064800 1
F F16 1 0.62718800 0.85299300 0.42900800 1
F F17 1 0.91784000 0.70323800 0.06189400 1
F F18 1 0.32922200 0.98216200 0.12972300 1
|
# generated using pymatgen
data_Li4Co3OF11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81291100
_cell_length_b 5.95587194
_cell_length_c 6.22542590
_cell_angle_alpha 99.74572429
_cell_angle_beta 100.08855256
_cell_angle_gamma 98.83568843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Co3OF11
_chemical_formula_sum 'Li4 Co3 O1 F11'
_cell_volume 205.37193829
_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 0.68307100 0.42842400 0.87486100 1.0
Li Li1 1 0.14388100 0.34906900 0.60800500 1.0
Li Li2 1 0.87559100 0.66680300 0.39273400 1.0
Li Li3 1 0.30514000 0.57412600 0.12296500 1.0
Co Co4 1 0.60126100 0.15507600 0.34104500 1.0
Co Co5 1 0.97771200 0.99701500 0.98900100 1.0
Co Co6 1 0.40885300 0.84874000 0.67020400 1.0
O O7 1 0.66069200 0.00976300 0.86925000 1.0
F F8 1 0.08880500 0.29233700 0.94763800 1.0
F F9 1 0.38235600 0.15330700 0.55133100 1.0
F F10 1 0.92420400 0.13582800 0.28933800 1.0
F F11 1 0.40561800 0.57877200 0.82291500 1.0
F F12 1 0.80130400 0.39301400 0.58679000 1.0
F F13 1 0.21153500 0.60747100 0.41866000 1.0
F F14 1 0.58503300 0.40301300 0.18399200 1.0
F F15 1 0.07069200 0.86884600 0.71064800 1.0
F F16 1 0.62718800 0.85299300 0.42900800 1.0
F F17 1 0.91784000 0.70323800 0.06189400 1.0
F F18 1 0.32922200 0.98216200 0.12972300 1.0
|
[
[
3.4342978939610718,
2.4695599959564585,
4.318915772773026
],
[
0.43646670405352817,
2.01213479690336,
3.2866571193132716
],
[
4.271835308681029,
3.8436455800416276,
0.8811064514261825
],
[
1.1098648162796325,
3.3094285152990905,
-0.12402437182465316
],
[
3.2691231958388096,
0.8939029697984793,
1.3545722733468193
],
[
4.490212547524764,
5.747083168469853,
4.156222909611002
],
[
1.398987649118848,
4.892383132056291,
2.9003039755060214
],
[
3.770339053024794,
0.056276759099683736,
4.72886039863585
],
[
0.18415659203394313,
1.6851151208567288,
5.51429461079645
],
[
2.0182837427998046,
0.8837059415441169,
2.8883751898782624
],
[
5.138674458274974,
0.7829519241003627,
0.7232437540744404
],
[
1.679753280840837,
3.336209404654527,
4.126466957171063
],
[
4.150203868574468,
2.265446502182024,
2.44086048481218
],
[
0.5371949027817197,
3.5016387511056,
1.7784980614023835
],
[
2.9013931794172447,
2.3230836336208993,
0.14340799241316216
],
[
-0.5586078852227269,
5.008279938207909,
3.4761461936877764
],
[
2.643811274311526,
4.9168986556096,
1.1721492118088974
],
[
4.473236814258262,
4.053667470628228,
-1.258266656611749
],
[
0.7953485864435325,
5.661466175444389,
-0.5178505347421279
]
] |
[
[
5.723032919972386,
0,
-1.018247755132972
],
[
-1.108574509638549,
5.7642895728447945,
-1.0081859167097085
],
[
0,
0,
6.2254259
]
] |
[
3,
3,
3,
3,
27,
27,
27,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.460383
| 0.6603
| 0.069788
| 1
| 1
|
[
"Co",
"F",
"Li",
"O"
] |
mp-1114595
|
mp-1114595
|
Rb2NaSbBr6
|
# generated using pymatgen
data_Rb2NaSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10520865
_cell_length_b 8.10520865
_cell_length_c 8.10520865
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaSbBr6
_chemical_formula_sum 'Rb2 Na1 Sb1 Br6'
_cell_volume 376.51094031
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75480500 0.24519500 0.24519500 1
Br Br5 1 0.24519500 0.24519500 0.75480500 1
Br Br6 1 0.24519500 0.75480500 0.75480500 1
Br Br7 1 0.24519500 0.75480500 0.24519500 1
Br Br8 1 0.75480500 0.24519500 0.75480500 1
Br Br9 1 0.75480500 0.75480500 0.24519500 1
|
# generated using pymatgen
data_Rb2NaSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46249600
_cell_length_b 11.46249600
_cell_length_c 11.46249600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaSbBr6
_chemical_formula_sum 'Rb8 Na4 Sb4 Br24'
_cell_volume 1506.04376071
_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
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24519500 0.00000000 1.0
Br Br17 1 0.74519500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75480500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74519500 1.0
Br Br20 1 0.00000000 0.50000000 0.25480500 1.0
Br Br21 1 0.75480500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74519500 0.50000000 1.0
Br Br23 1 0.74519500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25480500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24519500 1.0
Br Br26 1 0.00000000 0.00000000 0.75480500 1.0
Br Br27 1 0.75480500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24519500 0.50000000 1.0
Br Br29 1 0.24519500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75480500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24519500 1.0
Br Br32 1 0.50000000 0.50000000 0.75480500 1.0
Br Br33 1 0.25480500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74519500 0.00000000 1.0
Br Br35 1 0.24519500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25480500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74519500 1.0
Br Br38 1 0.50000000 0.00000000 0.25480500 1.0
Br Br39 1 0.25480500 0.50000000 0.00000000 1.0
|
[
[
2.339772197957792,
1.6544687876077084,
4.052604325
],
[
7.019316593873375,
4.9634063628231235,
12.157812974999999
],
[
4.679544395915585,
3.3089375752154147,
8.105208649999998
],
[
0,
0,
0
],
[
3.487173086114311,
4.995205252920944,
6.03996095993675
],
[
2.2948017763130433,
1.6226698975098879,
8.10520865
],
[
5.871915705716853,
1.6226698975098879,
10.17045634006325
],
[
3.487173086114311,
4.995205252920944,
10.17045634006325
],
[
5.871915705716853,
1.6226698975098879,
6.03996095993675
],
[
7.064287015518122,
4.995205252920943,
8.10520865
]
] |
[
[
7.019316593873375,
0,
4.052604324999999
],
[
2.3397721979577906,
6.617875150430831,
4.052604324999999
],
[
0,
0,
8.10520865
]
] |
[
37,
37,
11,
51,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.596416
| 2.5714
| 0.031376
| 225
| 225
|
[
"Br",
"Na",
"Rb",
"Sb"
] |
mp-1114453
|
mp-1114453
|
Rb2NaPrI6
|
# generated using pymatgen
data_Rb2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.85991362
_cell_length_b 8.85991362
_cell_length_c 8.85991362
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaPrI6
_chemical_formula_sum 'Rb2 Na1 Pr1 I6'
_cell_volume 491.78294696
_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 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pr Pr3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75078500 0.24921500 0.24921500 1
I I5 1 0.24921500 0.24921500 0.75078500 1
I I6 1 0.24921500 0.75078500 0.75078500 1
I I7 1 0.24921500 0.75078500 0.24921500 1
I I8 1 0.75078500 0.24921500 0.75078500 1
I I9 1 0.75078500 0.75078500 0.24921500 1
|
# generated using pymatgen
data_Rb2NaPrI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.52981000
_cell_length_b 12.52981000
_cell_length_c 12.52981000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaPrI6
_chemical_formula_sum 'Rb8 Na4 Pr4 I24'
_cell_volume 1967.13178919
_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
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr12 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr13 1 0.00000000 0.50000000 0.50000000 1.0
Pr Pr14 1 0.50000000 0.00000000 0.50000000 1.0
Pr Pr15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.24921500 0.00000000 1.0
I I17 1 0.74921500 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75078500 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74921500 1.0
I I20 1 0.00000000 0.50000000 0.25078500 1.0
I I21 1 0.75078500 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74921500 0.50000000 1.0
I I23 1 0.74921500 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25078500 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24921500 1.0
I I26 1 0.00000000 0.00000000 0.75078500 1.0
I I27 1 0.75078500 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24921500 0.50000000 1.0
I I29 1 0.24921500 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75078500 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24921500 1.0
I I32 1 0.50000000 0.50000000 0.75078500 1.0
I I33 1 0.25078500 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74921500 0.00000000 1.0
I I35 1 0.24921500 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25078500 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74921500 1.0
I I38 1 0.50000000 0.00000000 0.25078500 1.0
I I39 1 0.25078500 0.50000000 0.00000000 1.0
|
[
[
2.5576367567519154,
1.8085222945112476,
4.42995681
],
[
7.672910270255747,
5.425566883533746,
13.28987043
],
[
5.11527351350383,
3.617044589022497,
8.85991362
],
[
0,
0,
0
],
[
3.8324396454197722,
5.431245643538511,
6.637980182808301
],
[
2.5496057773357146,
1.8028435345064837,
8.85991362
],
[
6.398107381587891,
1.8028435345064822,
11.081847057191698
],
[
3.8324396454197722,
5.431245643538511,
11.0818470571917
],
[
6.398107381587891,
1.8028435345064822,
6.6379801828083
],
[
7.680941249671949,
5.431245643538511,
8.85991362
]
] |
[
[
7.672910270255748,
0,
4.429956809999999
],
[
2.5576367567519145,
7.234089178044994,
4.429956809999999
],
[
0,
0,
8.85991362
]
] |
[
37,
37,
11,
59,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.631624
| 3.1129
| 0.047115
| 225
| 225
|
[
"I",
"Na",
"Pr",
"Rb"
] |
mp-1189399
|
mp-1189399
|
Dy5Sb3
|
# generated using pymatgen
data_Dy5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25990800
_cell_length_b 9.02272333
_cell_length_c 9.02359682
_cell_angle_alpha 119.99680383
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Sb3
_chemical_formula_sum 'Dy10 Sb6'
_cell_volume 441.39752301
_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 0.50000000 0.33332700 0.66666200 1
Dy Dy1 1 0.50000000 0.66666500 0.33333800 1
Dy Dy2 1 0.00000000 0.66667300 0.33333800 1
Dy Dy3 1 0.00000000 0.33333500 0.66666200 1
Dy Dy4 1 0.74999700 0.24616000 0.00000000 1
Dy Dy5 1 0.75000200 0.75380000 0.75378100 1
Dy Dy6 1 0.75000200 0.00001900 0.24621900 1
Dy Dy7 1 0.24999700 0.75384000 0.00000000 1
Dy Dy8 1 0.25000200 0.24620000 0.24621900 1
Dy Dy9 1 0.25000200 0.99998100 0.75378100 1
Sb Sb10 1 0.74999700 0.61207800 0.00000000 1
Sb Sb11 1 0.75000200 0.38793200 0.38794300 1
Sb Sb12 1 0.75000200 0.99998900 0.61205700 1
Sb Sb13 1 0.24999700 0.38792200 0.00000000 1
Sb Sb14 1 0.25000200 0.61206800 0.61205700 1
Sb Sb15 1 0.25000200 0.00001100 0.38794300 1
|
# generated using pymatgen
data_Dy5Sb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02315967
_cell_length_b 9.02315967
_cell_length_c 6.25990800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5Sb3
_chemical_formula_sum 'Dy10 Sb6'
_cell_volume 441.38326961
_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 0.33333333 0.66666667 0.50000000 1.0
Dy Dy1 1 0.66666667 0.33333333 0.50000000 1.0
Dy Dy2 1 0.66666667 0.33333333 0.00000000 1.0
Dy Dy3 1 0.33333333 0.66666667 0.00000000 1.0
Dy Dy4 1 0.00000000 0.24614400 0.75000000 1.0
Dy Dy5 1 0.24614400 0.00000000 0.75000000 1.0
Dy Dy6 1 0.75385600 0.75385600 0.75000000 1.0
Dy Dy7 1 0.00000000 0.75385600 0.25000000 1.0
Dy Dy8 1 0.75385600 0.00000000 0.25000000 1.0
Dy Dy9 1 0.24614400 0.24614400 0.25000000 1.0
Sb Sb10 1 0.00000000 0.61206200 0.75000000 1.0
Sb Sb11 1 0.61206200 0.00000000 0.75000000 1.0
Sb Sb12 1 0.38793800 0.38793800 0.75000000 1.0
Sb Sb13 1 0.00000000 0.38793800 0.25000000 1.0
Sb Sb14 1 0.38793800 0.00000000 0.25000000 1.0
Sb Sb15 1 0.61206200 0.61206200 0.25000000 1.0
|
[
[
3.129954,
2.6047197544470144,
4.512089290206257
],
[
3.1299539999999997,
5.209439508894029,
0.0005817604125146568
],
[
-3.189861709959416e-16,
5.209439508894029,
0.0005817604125142127
],
[
-1.594930854979708e-16,
2.6047197544470144,
4.512089290206257
],
[
4.6949122202760005,
1.9235334442640313,
-1.1104094873908827
],
[
4.6949435198159994,
5.89031325270648,
3.4014799896168504
],
[
4.6949435198159994,
0.00014846902600347984,
2.221695277833962
],
[
1.5649582202759995,
5.890625819077012,
-3.400516281990345
],
[
1.5649895198159998,
1.9238460106345652,
1.1111910610019216
],
[
1.5649895198159995,
7.814010794315041,
2.2909757727848103
],
[
4.6949122202760005,
4.782874973587259,
-2.7610384230713234
],
[
4.6949435198159994,
3.031362431346418,
1.7507087655736615
],
[
4.694943519815999,
7.8140733075891475,
1.0120794496609746
],
[
1.5649582202759997,
3.0312842897537844,
-1.7498873463099047
],
[
1.5649895198159998,
4.7827968319946255,
2.76196228504511
],
[
1.564989519816,
0.00008595575189675148,
3.500591600957797
]
] |
[
[
6.259908,
0,
3.833088147578455e-16
],
[
-4.784792564939124e-16,
7.814159263341044,
-4.510925769381228
],
[
0,
0,
9.02359682
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.990435
| 0
| 0
| 193
| 193
|
[
"Dy",
"Sb"
] |
mp-21456
|
mp-21456
|
SmMgIn
|
# generated using pymatgen
data_SmMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66071406
_cell_length_b 7.66071406
_cell_length_c 4.74043400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000049
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgIn
_chemical_formula_sum 'Sm3 Mg3 In3'
_cell_volume 240.92797937
_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
Sm Sm0 1 0.00000000 0.56827300 0.00000000 1
Sm Sm1 1 0.43172700 0.43172700 0.00000000 1
Sm Sm2 1 0.56827300 0.00000000 0.00000000 1
Mg Mg3 1 0.75776400 0.75776400 0.50000000 1
Mg Mg4 1 0.24223600 0.00000000 0.50000000 1
Mg Mg5 1 0.00000000 0.24223600 0.50000000 1
In In6 1 0.66666700 0.33333300 0.50000000 1
In In7 1 0.00000000 0.00000000 0.00000000 1
In In8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_SmMgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66071406
_cell_length_b 7.66071406
_cell_length_c 4.74043400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmMgIn
_chemical_formula_sum 'Sm3 Mg3 In3'
_cell_volume 240.92798079
_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
Sm Sm0 1 0.00000000 0.56827300 0.00000000 1.0
Sm Sm1 1 0.43172700 0.43172700 0.00000000 1.0
Sm Sm2 1 0.56827300 0.00000000 0.00000000 1.0
Mg Mg3 1 0.75776400 0.75776400 0.50000000 1.0
Mg Mg4 1 0.24223600 0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 0.24223600 0.50000000 1.0
In In6 1 0.66666667 0.33333333 0.50000000 1.0
In In7 1 0.00000000 0.00000000 0.00000000 1.0
In In8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
2.540015262995908e-15,
6.634372954330974,
0.5230199877562874
],
[
4.740434000000001,
3.7701350218765257,
-2.1766884482665687
],
[
4.7404340000000005,
2.8642379324544485,
1.6536685739860966
],
[
2.3702170000000002,
1.6070839669653179,
-0.9278503517751159
],
[
2.3702170000000016,
5.027288987365656,
2.902506707474864
],
[
2.370217,
1.0775125351220665e-18,
1.8557007310381601
],
[
2.3702170000000007,
2.2114576514436584,
3.8303570489126364
],
[
0,
0,
0
],
[
2.3702170000000016,
4.422915302887317,
3.782527149501092e-8
]
] |
[
[
4.740434,
0,
2.9026786623346416e-16
],
[
2.540015262995908e-15,
6.634372954330974,
-3.830356973262093
],
[
0,
0,
7.66071406
]
] |
[
62,
62,
62,
12,
12,
12,
49,
49,
49
] |
[
1,
1,
1
] | -0.408213
| 0
| 0
| 189
| 189
|
[
"In",
"Mg",
"Sm"
] |
mp-1222208
|
mp-1222208
|
Mg3(AlCu2)2
|
# generated using pymatgen
data_Mg3(AlCu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09078060
_cell_length_b 5.09078060
_cell_length_c 12.26304055
_cell_angle_alpha 89.69648547
_cell_angle_beta 89.69648547
_cell_angle_gamma 60.05671458
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3(AlCu2)2
_chemical_formula_sum 'Mg6 Al4 Cu8'
_cell_volume 275.38313541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.16659400 0.16659400 0.54197800 1
Mg Mg1 1 0.83263800 0.83263800 0.21202700 1
Mg Mg2 1 0.49882100 0.49882100 0.87296300 1
Mg Mg3 1 0.83340600 0.83340600 0.45802200 1
Mg Mg4 1 0.50117900 0.50117900 0.12703700 1
Mg Mg5 1 0.16736200 0.16736200 0.78797300 1
Al Al6 1 0.17363300 0.17363300 0.17131000 1
Al Al7 1 0.82636700 0.82636700 0.82869000 1
Al Al8 1 0.50000000 0.50000000 0.50000000 1
Al Al9 1 0.00000000 0.00000000 0.00000000 1
Cu Cu10 1 0.66567800 0.66567800 0.66508000 1
Cu Cu11 1 0.33432200 0.33432200 0.33492000 1
Cu Cu12 1 0.00000000 0.50000000 0.00000000 1
Cu Cu13 1 0.66682300 0.16729800 0.66578200 1
Cu Cu14 1 0.33317700 0.83270200 0.33421800 1
Cu Cu15 1 0.83270200 0.33317700 0.33421800 1
Cu Cu16 1 0.50000000 0.00000000 0.00000000 1
Cu Cu17 1 0.16729800 0.66682300 0.66578200 1
|
# generated using pymatgen
data_Mg3(AlCu2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.81497000
_cell_length_b 5.09514400
_cell_length_c 12.26304055
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.35056916
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg3(AlCu2)2
_chemical_formula_sum 'Mg12 Al8 Cu16'
_cell_volume 550.76627098
_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
Mg Mg0 1 0.83340600 0.00000000 0.54197800 1.0
Mg Mg1 1 0.16736200 0.00000000 0.21202700 1.0
Mg Mg2 1 0.50117900 0.00000000 0.87296300 1.0
Mg Mg3 1 0.16659400 0.00000000 0.45802200 1.0
Mg Mg4 1 0.49882100 0.00000000 0.12703700 1.0
Mg Mg5 1 0.83263800 0.00000000 0.78797300 1.0
Mg Mg6 1 0.33340600 0.50000000 0.54197800 1.0
Mg Mg7 1 0.66736200 0.50000000 0.21202700 1.0
Mg Mg8 1 0.00117900 0.50000000 0.87296300 1.0
Mg Mg9 1 0.66659400 0.50000000 0.45802200 1.0
Mg Mg10 1 0.99882100 0.50000000 0.12703700 1.0
Mg Mg11 1 0.33263800 0.50000000 0.78797300 1.0
Al Al12 1 0.82636700 0.00000000 0.17131000 1.0
Al Al13 1 0.17363300 0.00000000 0.82869000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.00000000 0.00000000 0.00000000 1.0
Al Al16 1 0.32636700 0.50000000 0.17131000 1.0
Al Al17 1 0.67363300 0.50000000 0.82869000 1.0
Al Al18 1 0.00000000 0.50000000 0.50000000 1.0
Al Al19 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu20 1 0.33432200 0.00000000 0.66508000 1.0
Cu Cu21 1 0.66567800 0.00000000 0.33492000 1.0
Cu Cu22 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu23 1 0.58293950 0.75023750 0.66578200 1.0
Cu Cu24 1 0.41706050 0.24976250 0.33421800 1.0
Cu Cu25 1 0.41706050 0.75023750 0.33421800 1.0
Cu Cu26 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu27 1 0.58293950 0.24976250 0.66578200 1.0
Cu Cu28 1 0.83432200 0.50000000 0.66508000 1.0
Cu Cu29 1 0.16567800 0.50000000 0.33492000 1.0
Cu Cu30 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu31 1 0.08293950 0.25023750 0.66578200 1.0
Cu Cu32 1 0.91706050 0.74976250 0.33421800 1.0
Cu Cu33 1 0.91706050 0.25023750 0.33421800 1.0
Cu Cu34 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu35 1 0.08293950 0.74976250 0.66578200 1.0
|
[
[
6.360243730597061,
3.67635559673784,
5.661691957818966
],
[
1.277244357780224,
0.7382742929391418,
9.671971489933062
],
[
3.824811187652722,
2.210821882272835,
1.584890879356233
],
[
1.271383268245113,
0.7348864590403038,
6.655283407897343
],
[
3.8068158111894514,
2.2004201735053095,
10.732084486360074
],
[
6.3543826410619495,
3.6729677628390025,
2.645003875783245
],
[
6.30652470815221,
3.6453048639072176,
10.20682902523854
],
[
1.3251022906899634,
0.7659371918709267,
2.1101463404777694
],
[
3.8158134994210866,
2.2056210278890718,
6.158487682858154
],
[
0,
0,
0
],
[
2.551420801506913,
1.4747752665718603,
4.125169136465908
],
[
5.080206197335261,
2.9364667892062837,
8.1918062292504
],
[
5.0862724127260375,
4.411242055778144,
12.30349166178723
],
[
5.085619087852565,
1.4697243944179945,
4.129969621046157
],
[
2.546007910989609,
2.9415176613601495,
8.18700574467015
],
[
3.8196924329116224,
0.7379919734475713,
8.18700574467015
],
[
1.270458913304951,
2.205621027889072,
0.013483703929077103
],
[
3.8119345659305504,
3.6732500823305725,
4.129969621046157
]
] |
[
[
5.0907091722322715,
0,
0.026967407858154203
],
[
2.540917826609902,
4.411242055778144,
0.026967407858154203
],
[
0,
0,
12.26304055
]
] |
[
12,
12,
12,
12,
12,
12,
13,
13,
13,
13,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.217659
| 0
| 0
| 12
| 12
|
[
"Al",
"Cu",
"Mg"
] |
mp-937760
|
mp-937760
|
C
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52647511
_cell_length_b 4.17648825
_cell_length_c 2.46811822
_cell_angle_alpha 81.50442239
_cell_angle_beta 65.86095795
_cell_angle_gamma 32.63461966
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C2
_cell_volume 21.04899239
_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
C C0 1 0.66666600 0.33333400 0.66666600 1
C C1 1 0.33333400 0.66666600 0.33333400 1
|
# generated using pymatgen
data_C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.46807000
_cell_length_b 4.27493400
_cell_length_c 7.98002800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural C
_chemical_formula_sum C8
_cell_volume 84.19596953
_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
C C0 1 0.00000000 0.33333333 0.00000000 1.0
C C1 1 0.50000000 0.16666667 0.00000000 1.0
C C2 1 0.00000000 0.83333333 0.50000000 1.0
C C3 1 0.50000000 0.66666667 0.50000000 1.0
C C4 1 0.50000000 0.33333333 0.50000000 1.0
C C5 1 0.00000000 0.16666667 0.50000000 1.0
C C6 1 0.50000000 0.83333333 0.00000000 1.0
C C7 1 0.00000000 0.66666667 0.00000000 1.0
|
[
[
2.3578741905283414,
1.4249779998713177,
0.7292453828682376
],
[
1.1789370952641707,
0.7124889999356588,
0.3646226914341188
]
] |
[
[
2.357874189144228,
0,
0.7292453811271784
],
[
1.1789370966482842,
2.137466999806976,
0.36462269317517815
],
[
0,
0,
4.176488251966933
]
] |
[
6,
6
] |
[
1,
1,
1
] | 0.004171
| 0.4305
| 0.004171
| 69
| 69
|
[
"C"
] |
mp-2858
|
mp-2858
|
ZrO2
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26846000
_cell_length_b 5.23364900
_cell_length_c 5.41847594
_cell_angle_alpha 79.94515445
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.11040125
_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
Zr Zr0 1 0.04418000 0.27598100 0.78974400 1
Zr Zr1 1 0.45582000 0.27598100 0.28974400 1
Zr Zr2 1 0.54418000 0.72401900 0.71025600 1
Zr Zr3 1 0.95582000 0.72401900 0.21025600 1
O O4 1 0.81982200 0.93898500 0.85461300 1
O O5 1 0.68017800 0.93898500 0.35461300 1
O O6 1 0.74432600 0.45299000 0.02193600 1
O O7 1 0.24432600 0.54701000 0.47806400 1
O O8 1 0.75567400 0.45299000 0.52193600 1
O O9 1 0.25567400 0.54701000 0.97806400 1
O O10 1 0.31982200 0.06101500 0.64538700 1
O O11 1 0.18017800 0.06101500 0.14538700 1
|
# generated using pymatgen
data_ZrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23364900
_cell_length_b 5.26846000
_cell_length_c 5.41847594
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.05484555
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrO2
_chemical_formula_sum 'Zr4 O8'
_cell_volume 147.11040124
_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
Zr Zr0 1 0.27598100 0.95582000 0.21025600 1.0
Zr Zr1 1 0.27598100 0.54418000 0.71025600 1.0
Zr Zr2 1 0.72401900 0.45582000 0.28974400 1.0
Zr Zr3 1 0.72401900 0.04418000 0.78974400 1.0
O O4 1 0.93898500 0.18017800 0.14538700 1.0
O O5 1 0.93898500 0.31982200 0.64538700 1.0
O O6 1 0.45299000 0.25567400 0.97806400 1.0
O O7 1 0.54701000 0.75567400 0.52193600 1.0
O O8 1 0.45299000 0.24432600 0.47806400 1.0
O O9 1 0.54701000 0.74432600 0.02193600 1.0
O O10 1 0.06101500 0.68017800 0.35461300 1.0
O O11 1 0.06101500 0.81982200 0.85461300 1.0
|
[
[
1.4222034492808509,
0.2327605628,
0.8870902890996133
],
[
1.4222034492808506,
2.4014694372000003,
3.5963282590996135
],
[
3.731062352643379,
2.8669905627999994,
0.9084007630291323
],
[
3.7310623526433786,
5.0356994372,
3.617638733029133
],
[
4.838839289019823,
4.319199414120002,
-0.07021868818855966
],
[
4.838839289019823,
3.5834905858800004,
2.6390192818114397
],
[
2.3343778756136566,
3.9214517579600003,
4.885698035453661
],
[
2.8188879263105733,
1.28722175796,
2.3282689566750854
],
[
2.3343778756136566,
3.98123824204,
2.1764600654536608
],
[
2.8188879263105733,
1.34700824204,
-0.3809690133249153
],
[
0.3144265129044068,
1.68496941412,
1.8657097403173053
],
[
0.3144265129044069,
0.9492605858800001,
4.574947710317306
]
] |
[
[
5.15326580192423,
0,
-0.9137469178712548
],
[
-3.2260013377179325e-16,
5.26846,
3.2260013377179325e-16
],
[
0,
0,
5.41847594
]
] |
[
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.813617
| 3.5401
| 0
| 14
| 14
|
[
"Zr",
"O"
] |
mp-1104502
|
mp-1104502
|
Bi(Mo3S4)2
|
# generated using pymatgen
data_Bi(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57963277
_cell_length_b 6.57963277
_cell_length_c 6.57963309
_cell_angle_alpha 89.94960315
_cell_angle_beta 89.94960315
_cell_angle_gamma 89.94959452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi(Mo3S4)2
_chemical_formula_sum 'Bi1 Mo6 S8'
_cell_volume 284.84229881
_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
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1
Mo Mo1 1 0.22669500 0.56106600 0.41608100 1
Mo Mo2 1 0.56106600 0.41608100 0.22669500 1
Mo Mo3 1 0.41608100 0.22669500 0.56106600 1
Mo Mo4 1 0.77330500 0.43893400 0.58391900 1
Mo Mo5 1 0.43893400 0.58391900 0.77330500 1
Mo Mo6 1 0.58391900 0.77330500 0.43893400 1
S S7 1 0.24085600 0.24085600 0.24085600 1
S S8 1 0.75914400 0.75914400 0.75914400 1
S S9 1 0.74083800 0.12703100 0.37515800 1
S S10 1 0.12703100 0.37515800 0.74083800 1
S S11 1 0.37515800 0.74083800 0.12703100 1
S S12 1 0.25916200 0.87297000 0.62484200 1
S S13 1 0.87297000 0.62484200 0.25916200 1
S S14 1 0.62484200 0.25916200 0.87296900 1
|
# generated using pymatgen
data_Bi(Mo3S4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30091246
_cell_length_b 9.30091246
_cell_length_c 11.40627865
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi(Mo3S4)2
_chemical_formula_sum 'Bi3 Mo18 S24'
_cell_volume 854.52686829
_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
Bi Bi0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi2 1 0.33333333 0.66666667 0.66666667 1.0
Mo Mo3 1 0.82541433 0.98519967 0.40128067 1.0
Mo Mo4 1 0.15978533 0.17458567 0.40128067 1.0
Mo Mo5 1 0.01480033 0.84021467 0.40128067 1.0
Mo Mo6 1 0.17458567 0.01480033 0.59871933 1.0
Mo Mo7 1 0.84021467 0.82541433 0.59871933 1.0
Mo Mo8 1 0.98519967 0.15978533 0.59871933 1.0
Mo Mo9 1 0.49208100 0.31853300 0.73461400 1.0
Mo Mo10 1 0.82645200 0.50791900 0.73461400 1.0
Mo Mo11 1 0.68146700 0.17354800 0.73461400 1.0
Mo Mo12 1 0.84125233 0.34813367 0.93205267 1.0
Mo Mo13 1 0.50688133 0.15874767 0.93205267 1.0
Mo Mo14 1 0.65186633 0.49311867 0.93205267 1.0
Mo Mo15 1 0.15874767 0.65186633 0.06794733 1.0
Mo Mo16 1 0.49311867 0.84125233 0.06794733 1.0
Mo Mo17 1 0.34813367 0.50688133 0.06794733 1.0
Mo Mo18 1 0.50791900 0.68146700 0.26538600 1.0
Mo Mo19 1 0.17354800 0.49208100 0.26538600 1.0
Mo Mo20 1 0.31853300 0.82645200 0.26538600 1.0
S S21 1 0.00000000 0.00000000 0.24085600 1.0
S S22 1 0.00000000 0.00000000 0.75914400 1.0
S S23 1 0.32649567 0.03918433 0.41434233 1.0
S S24 1 0.71268867 0.67350433 0.41434233 1.0
S S25 1 0.96081567 0.28731133 0.41434233 1.0
S S26 1 0.67350433 0.96081567 0.58565767 1.0
S S27 1 0.28731133 0.32649567 0.58565767 1.0
S S28 1 0.03918433 0.71268867 0.58565767 1.0
S S29 1 0.66666667 0.33333333 0.57418933 1.0
S S30 1 0.66666667 0.33333333 0.09247733 1.0
S S31 1 0.99316233 0.37251767 0.74767567 1.0
S S32 1 0.37935533 0.00683767 0.74767567 1.0
S S33 1 0.62748233 0.62064467 0.74767567 1.0
S S34 1 0.34017100 0.29414900 0.91899100 1.0
S S35 1 0.95397800 0.65982900 0.91899100 1.0
S S36 1 0.70585100 0.04602200 0.91899100 1.0
S S37 1 0.33333333 0.66666667 0.90752267 1.0
S S38 1 0.33333333 0.66666667 0.42581067 1.0
S S39 1 0.65982900 0.70585100 0.08100900 1.0
S S40 1 0.04602200 0.34017100 0.08100900 1.0
S S41 1 0.29414900 0.95397800 0.08100900 1.0
S S42 1 0.00683767 0.62748233 0.25232433 1.0
S S43 1 0.62064467 0.99316233 0.25232433 1.0
S S44 1 0.37251767 0.37935533 0.25232433 1.0
|
[
[
0,
0,
0
],
[
2.8924956582308012,
5.088058985456407,
3.8489884678327293
],
[
3.844509582727478,
2.8880222974406253,
5.093982810559227
],
[
5.091437922412259,
3.841969617070522,
2.8958794482631642
],
[
3.6929178540384635,
1.4915686976135416,
2.742219391751518
],
[
2.740903929541786,
3.691605385629325,
1.4972250490250187
],
[
1.493975589857006,
2.7376580659994283,
3.6953284113210816
],
[
4.999277155358139,
4.994884877836455,
5.003675899356224
],
[
1.5861363569111255,
1.5847428052334949,
1.5875319602280231
],
[
5.745312026020121,
1.7051894695997738,
4.117783176953871
],
[
4.116277939619578,
5.743810998861892,
1.713859279473455
],
[
1.7088037692525677,
4.111227720744793,
5.748931790249986
],
[
0.8400949066189187,
4.874438213470175,
2.4734246768429897
],
[
2.4691355668664,
0.8358101045803749,
4.877348574323407
],
[
4.876609743016696,
2.4683999623251562,
0.8422760693342606
]
] |
[
[
6.579630224734149,
0,
0.005787384792123405
],
[
0.005783287535114444,
6.57962768306995,
0.005787384792123405
],
[
0,
0,
6.57963309
]
] |
[
83,
42,
42,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.886568
| 0
| 0.074679
| 148
| 148
|
[
"Bi",
"Mo",
"S"
] |
mp-560723
|
mp-560723
|
Sr2CoMoO6
|
# generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.68906701
_cell_length_b 5.68906701
_cell_length_c 5.68906701
_cell_angle_alpha 122.41303088
_cell_angle_beta 122.41303088
_cell_angle_gamma 85.86897042
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoMoO6
_chemical_formula_sum 'Sr2 Co1 Mo1 O6'
_cell_volume 125.09603175
_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 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.26566900 0.26566900 0.00000000 1
O O5 1 0.25019600 0.25019600 0.50039200 1
O O6 1 0.74980400 0.74980400 0.49960800 1
O O7 1 0.73433100 0.73433100 0.00000000 1
O O8 1 0.25019600 0.74980400 0.00000000 1
O O9 1 0.74980400 0.25019600 0.00000000 1
|
# generated using pymatgen
data_Sr2CoMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48032400
_cell_length_b 5.48032400
_cell_length_c 8.33030800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CoMoO6
_chemical_formula_sum 'Sr4 Co2 Mo2 O12'
_cell_volume 250.19206381
_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 0.50000000 0.75000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.25000000 1.0
Co Co4 1 0.00000000 0.00000000 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.00000000 0.00000000 0.73433100 1.0
O O9 1 0.25019600 0.25019600 0.00000000 1.0
O O10 1 0.74980400 0.74980400 0.00000000 1.0
O O11 1 0.50000000 0.50000000 0.76566900 1.0
O O12 1 0.25019600 0.74980400 0.00000000 1.0
O O13 1 0.74980400 0.25019600 0.00000000 1.0
O O14 1 0.50000000 0.50000000 0.23433100 1.0
O O15 1 0.75019600 0.75019600 0.50000000 1.0
O O16 1 0.24980400 0.24980400 0.50000000 1.0
O O17 1 0.00000000 0.00000000 0.26566900 1.0
O O18 1 0.75019600 0.24980400 0.50000000 1.0
O O19 1 0.24980400 0.75019600 0.50000000 1.0
|
[
[
0.11262175956010267,
3.433794051763109,
0.20491341287105502
],
[
3.239370406247455,
1.1445980172543693,
0.2049134127430651
],
[
0,
0,
0
],
[
1.675996082903779,
2.289196034508739,
-2.63962009219294
],
[
0.890520406697928,
1.2163368425838044,
1.6202870264137674
],
[
0.11384744502960417,
3.4328966869175814,
-2.6396200921289945
],
[
3.2381447207779535,
1.145495382099897,
-2.6396200922568847
],
[
2.4614717591096293,
3.362055226433673,
-1.2104602007996483
],
[
0.8386550319163877,
1.1454953820998965,
-1.320844777172609
],
[
2.5133371338911696,
3.432896686917582,
-3.95839540721327
]
] |
[
[
4.80274472959113,
0,
-2.63962009232093
],
[
-1.4507525637835732,
4.578392069017479,
-2.6396200920649497
],
[
0,
0,
5.68906701
]
] |
[
38,
38,
27,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.450893
| 0.6185
| 0.027512
| 139
| 139
|
[
"Co",
"Mo",
"O",
"Sr"
] |
mp-1189581
|
mp-1189581
|
Nd2Ge5Rh3
|
# generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.45333303
_cell_length_b 8.45333303
_cell_length_c 6.04838109
_cell_angle_alpha 69.68622570
_cell_angle_beta 69.68622570
_cell_angle_gamma 92.03292758
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge5Rh3
_chemical_formula_sum 'Nd4 Ge10 Rh6'
_cell_volume 374.09274035
_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
Nd Nd0 1 0.86489500 0.59528000 0.76791000 1
Nd Nd1 1 0.40472000 0.13510500 0.73209000 1
Nd Nd2 1 0.13510500 0.40472000 0.23209000 1
Nd Nd3 1 0.59528000 0.86489500 0.26791000 1
Ge Ge4 1 0.06517600 0.26065300 0.83618400 1
Ge Ge5 1 0.73934700 0.93482400 0.66381600 1
Ge Ge6 1 0.93482400 0.73934700 0.16381600 1
Ge Ge7 1 0.26065300 0.06517600 0.33618400 1
Ge Ge8 1 0.21671100 0.78328900 0.75000000 1
Ge Ge9 1 0.78328900 0.21671100 0.25000000 1
Ge Ge10 1 0.50493000 0.49507000 0.75000000 1
Ge Ge11 1 0.49507000 0.50493000 0.25000000 1
Ge Ge12 1 0.77669000 0.22331000 0.75000000 1
Ge Ge13 1 0.22331000 0.77669000 0.25000000 1
Rh Rh14 1 0.25444700 0.53704700 0.61418500 1
Rh Rh15 1 0.46295300 0.74555300 0.88581500 1
Rh Rh16 1 0.74555300 0.46295300 0.38581500 1
Rh Rh17 1 0.53704700 0.25444700 0.11418500 1
Rh Rh18 1 0.00130700 0.99869300 0.75000000 1
Rh Rh19 1 0.99869300 0.00130700 0.25000000 1
|
# generated using pymatgen
data_Nd2Ge5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.74086200
_cell_length_b 12.16501200
_cell_length_c 6.04838109
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.99383591
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge5Rh3
_chemical_formula_sum 'Nd8 Ge20 Rh12'
_cell_volume 748.18548003
_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 0.26991250 0.86519250 0.76791000 1.0
Nd Nd1 1 0.73008750 0.86519250 0.73209000 1.0
Nd Nd2 1 0.73008750 0.13480750 0.23209000 1.0
Nd Nd3 1 0.26991250 0.13480750 0.26791000 1.0
Nd Nd4 1 0.76991250 0.36519250 0.76791000 1.0
Nd Nd5 1 0.23008750 0.36519250 0.73209000 1.0
Nd Nd6 1 0.23008750 0.63480750 0.23209000 1.0
Nd Nd7 1 0.76991250 0.63480750 0.26791000 1.0
Ge Ge8 1 0.83708550 0.09773850 0.83618400 1.0
Ge Ge9 1 0.16291450 0.09773850 0.66381600 1.0
Ge Ge10 1 0.16291450 0.90226150 0.16381600 1.0
Ge Ge11 1 0.83708550 0.90226150 0.33618400 1.0
Ge Ge12 1 0.50000000 0.28328900 0.75000000 1.0
Ge Ge13 1 0.50000000 0.71671100 0.25000000 1.0
Ge Ge14 1 0.50000000 0.99507000 0.75000000 1.0
Ge Ge15 1 0.50000000 0.00493000 0.25000000 1.0
Ge Ge16 1 0.50000000 0.72331000 0.75000000 1.0
Ge Ge17 1 0.50000000 0.27669000 0.25000000 1.0
Ge Ge18 1 0.33708550 0.59773850 0.83618400 1.0
Ge Ge19 1 0.66291450 0.59773850 0.66381600 1.0
Ge Ge20 1 0.66291450 0.40226150 0.16381600 1.0
Ge Ge21 1 0.33708550 0.40226150 0.33618400 1.0
Ge Ge22 1 0.00000000 0.78328900 0.75000000 1.0
Ge Ge23 1 0.00000000 0.21671100 0.25000000 1.0
Ge Ge24 1 0.00000000 0.49507000 0.75000000 1.0
Ge Ge25 1 0.00000000 0.50493000 0.25000000 1.0
Ge Ge26 1 0.00000000 0.22331000 0.75000000 1.0
Ge Ge27 1 0.00000000 0.77669000 0.25000000 1.0
Rh Rh28 1 0.60425300 0.14130000 0.61418500 1.0
Rh Rh29 1 0.39574700 0.14130000 0.88581500 1.0
Rh Rh30 1 0.39574700 0.85870000 0.38581500 1.0
Rh Rh31 1 0.60425300 0.85870000 0.11418500 1.0
Rh Rh32 1 0.50000000 0.49869300 0.75000000 1.0
Rh Rh33 1 0.50000000 0.50130700 0.25000000 1.0
Rh Rh34 1 0.10425300 0.64130000 0.61418500 1.0
Rh Rh35 1 0.89574700 0.64130000 0.88581500 1.0
Rh Rh36 1 0.89574700 0.35870000 0.38581500 1.0
Rh Rh37 1 0.10425300 0.35870000 0.11418500 1.0
Rh Rh38 1 0.00000000 0.99869300 0.75000000 1.0
Rh Rh39 1 0.00000000 0.00130700 0.25000000 1.0
|
[
[
-0.6124245451172478,
4.644304320727824,
6.645403647755291
],
[
1.0818595376270128,
1.0540732684651466,
2.818171284103587
],
[
3.0443282068537867,
3.1575776856016744,
-0.5917054953801849
],
[
1.3500441241095256,
6.747808737864351,
3.23552686827152
],
[
0.08460366344493643,
2.0335839505958027,
0.12881712750864172
],
[
-1.1222069303089717,
7.293386544684966,
5.263712102924919
],
[
2.3472999982916023,
5.768298055733695,
5.9248810248664645
],
[
3.554110592045511,
0.5084954616445313,
0.7899860494501876
],
[
-1.1200411786100446,
6.111128354855826,
1.0721030183234381
],
[
3.5519448403465828,
1.6907536514736714,
4.981595134051669
],
[
-0.18612474900373494,
3.8624777248735445,
3.5949430607647264
],
[
2.618028410740273,
3.939404281455954,
2.45875509161038
],
[
0.6944595598371482,
1.7422382708334403,
5.973714099224523
],
[
1.7374441018993896,
6.059643735496057,
0.07998405315058284
],
[
0.4482276497183499,
4.1899773258532385,
1.1797598348842722
],
[
-1.7681356955754122,
5.816716535464976,
3.4501639010551295
],
[
1.9836760120181889,
3.6119046804762602,
4.873938317490834
],
[
4.200039357311949,
1.9851654708645217,
2.6035342513199775
],
[
-1.8180150616743718,
7.7916849465472255,
-0.8133723892729493
],
[
4.24991872341091,
0.010197059782272654,
6.867070541648055
]
] |
[
[
5.672205063123364,
0,
-2.099762732250305
],
[
-3.2403014013868257,
7.801882006329497,
-0.29987214537458756
],
[
0,
0,
8.45333303
]
] |
[
60,
60,
60,
60,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.814764
| 0
| 0.002507
| 15
| 15
|
[
"Ge",
"Nd",
"Rh"
] |
mp-22030
|
mp-22030
|
EuBO3
|
# generated using pymatgen
data_EuBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37996600
_cell_length_b 6.58313330
_cell_length_c 6.59220846
_cell_angle_alpha 93.22435472
_cell_angle_beta 106.80096368
_cell_angle_gamma 106.13731336
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBO3
_chemical_formula_sum 'Eu4 B4 O12'
_cell_volume 251.78773840
_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 0.44571300 0.81268000 0.22372800 1
Eu Eu1 1 0.55428700 0.18732000 0.77627200 1
Eu Eu2 1 0.03932500 0.26403700 0.33011200 1
Eu Eu3 1 0.96067500 0.73596300 0.66988800 1
B B4 1 0.48840000 0.27669800 0.26623600 1
B B5 1 0.51160000 0.72330200 0.73376400 1
B B6 1 0.97995800 0.75862200 0.22076400 1
B B7 1 0.02004200 0.24137800 0.77923600 1
O O8 1 0.38090400 0.79724000 0.83783300 1
O O9 1 0.61909600 0.20276000 0.16216700 1
O O10 1 0.03674300 0.77360900 0.03672200 1
O O11 1 0.96325700 0.22639100 0.96327800 1
O O12 1 0.61915100 0.86383700 0.61604500 1
O O13 1 0.38084900 0.13616300 0.38395500 1
O O14 1 0.91625800 0.35939100 0.63525800 1
O O15 1 0.08374200 0.64060900 0.36474200 1
O O16 1 0.55384600 0.53266400 0.74736400 1
O O17 1 0.44615400 0.46733600 0.25263600 1
O O18 1 0.14805900 0.12878600 0.71355100 1
O O19 1 0.85194100 0.87121400 0.28644900 1
|
# generated using pymatgen
data_EuBO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37996600
_cell_length_b 6.58313330
_cell_length_c 6.59220846
_cell_angle_alpha 93.22435472
_cell_angle_beta 106.80096368
_cell_angle_gamma 106.13731336
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuBO3
_chemical_formula_sum 'Eu4 B4 O12'
_cell_volume 251.78773841
_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 0.44571300 0.81268000 0.22372800 1.0
Eu Eu1 1 0.55428700 0.18732000 0.77627200 1.0
Eu Eu2 1 0.03932500 0.26403700 0.33011200 1.0
Eu Eu3 1 0.96067500 0.73596300 0.66988800 1.0
B B4 1 0.48840000 0.27669800 0.26623600 1.0
B B5 1 0.51160000 0.72330200 0.73376400 1.0
B B6 1 0.97995800 0.75862200 0.22076400 1.0
B B7 1 0.02004200 0.24137800 0.77923600 1.0
O O8 1 0.38090400 0.79724000 0.83783300 1.0
O O9 1 0.61909600 0.20276000 0.16216700 1.0
O O10 1 0.03674300 0.77360900 0.03672200 1.0
O O11 1 0.96325700 0.22639100 0.96327800 1.0
O O12 1 0.61915100 0.86383700 0.61604500 1.0
O O13 1 0.38084900 0.13616300 0.38395500 1.0
O O14 1 0.91625800 0.35939100 0.63525800 1.0
O O15 1 0.08374200 0.64060900 0.36474200 1.0
O O16 1 0.55384600 0.53266400 0.74736400 1.0
O O17 1 0.44615400 0.46733600 0.25263600 1.0
O O18 1 0.14805900 0.12878600 0.71355100 1.0
O O19 1 0.85194100 0.87121400 0.28644900 1.0
|
[
[
1.0781178328839656,
5.082181296936271,
0.3520007227004861
],
[
3.006415148496145,
1.1714256540607648,
4.025817668216506
],
[
-0.29399100296942593,
1.6511836185204045,
2.005881150120418
],
[
4.3785239843495365,
4.602423332476632,
2.371937240796575
],
[
2.4231806155260878,
1.7303605361269778,
0.7519629126725303
],
[
1.6613523658540232,
4.523246414870059,
3.625855478244462
],
[
4.450456041990725,
4.744123812379274,
-0.6327319213473004
],
[
-0.36592306061061436,
1.5094831386177627,
5.010550312264293
],
[
0.7135248197610152,
4.985625605612877,
4.525541232866667
],
[
3.3710081616190957,
1.267981345384159,
-0.14772284194967403
],
[
-1.3406769709752298,
4.837846619753866,
-0.11212680105601086
],
[
5.425209952355341,
1.4157603312431701,
4.489945191973003
],
[
2.033917981180822,
5.402097067728427,
2.5994542965551592
],
[
2.0506150001992887,
0.8515098832686094,
1.7783640943618333
],
[
4.869084677229773,
2.247490055725776,
2.3649940872068043
],
[
-0.7845516958496616,
4.00611689527126,
2.0128243037101883
],
[
2.3050555969492588,
3.3310712929458854,
3.7081913516204996
],
[
1.7794773844308516,
2.922535658051151,
0.6696270392964934
],
[
0.6437431106061834,
0.8053770247911044,
4.383152856277811
],
[
3.4407898707739273,
5.448229926205932,
-0.005334465360818029
]
] |
[
[
6.107634829355291,
0,
-1.8441157643711414
],
[
-2.0231018479751803,
6.253606950997036,
-0.37027430471186606
],
[
0,
0,
6.59220846
]
] |
[
63,
63,
63,
63,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.097513
| 0
| 0
| 2
| 2
|
[
"B",
"Eu",
"O"
] |
mp-865262
|
mp-865262
|
TmTaRu2
|
# generated using pymatgen
data_TmTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60163597
_cell_length_b 4.60163597
_cell_length_c 4.60163597
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTaRu2
_chemical_formula_sum 'Tm1 Ta1 Ru2'
_cell_volume 68.90040585
_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 0.00000000 0.00000000 0.00000000 1
Ta Ta1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1
Ru Ru3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmTaRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50769600
_cell_length_b 6.50769600
_cell_length_c 6.50769600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTaRu2
_chemical_formula_sum 'Tm4 Ta4 Ru8'
_cell_volume 275.60162314
_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 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta4 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.75000000 0.25000000 0.75000000 1.0
Ru Ru9 1 0.75000000 0.25000000 0.25000000 1.0
Ru Ru10 1 0.75000000 0.75000000 0.25000000 1.0
Ru Ru11 1 0.75000000 0.75000000 0.75000000 1.0
Ru Ru12 1 0.25000000 0.25000000 0.25000000 1.0
Ru Ru13 1 0.25000000 0.25000000 0.75000000 1.0
Ru Ru14 1 0.25000000 0.75000000 0.75000000 1.0
Ru Ru15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.656755765992164,
1.878610018089519,
4.601635969999999
],
[
3.985133648988246,
2.8179150271342794,
6.902453955
],
[
1.3283778829960815,
0.9393050090447581,
2.3008179849999983
]
] |
[
[
3.985133648988247,
0,
2.3008179850000006
],
[
1.328377882996081,
3.757220036179039,
2.300817985000001
],
[
0,
0,
4.601635969999999
]
] |
[
69,
73,
44,
44
] |
[
1,
1,
1
] | -0.46204
| 0
| 0
| 225
| 225
|
[
"Tm",
"Ta",
"Ru"
] |
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