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-1079311
|
mp-1079311
|
Nd(PRh)2
|
# generated using pymatgen
data_Nd(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17510600
_cell_length_b 4.17510600
_cell_length_c 9.61380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(PRh)2
_chemical_formula_sum 'Nd2 P4 Rh4'
_cell_volume 167.58305191
_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 0.50000000 0.25753800 1
Nd Nd1 1 0.50000000 0.00000000 0.74246200 1
P P2 1 0.00000000 0.00000000 0.50000000 1
P P3 1 0.50000000 0.50000000 0.50000000 1
P P4 1 0.00000000 0.50000000 0.86167500 1
P P5 1 0.50000000 0.00000000 0.13832500 1
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1
Rh Rh8 1 0.00000000 0.50000000 0.61284200 1
Rh Rh9 1 0.50000000 0.00000000 0.38715800 1
|
# generated using pymatgen
data_Nd(PRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17510600
_cell_length_b 4.17510600
_cell_length_c 9.61380000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd(PRh)2
_chemical_formula_sum 'Nd2 P4 Rh4'
_cell_volume 167.58305191
_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 0.50000000 0.25753800 1.0
Nd Nd1 1 0.50000000 0.00000000 0.74246200 1.0
P P2 1 0.00000000 0.00000000 0.50000000 1.0
P P3 1 0.50000000 0.50000000 0.50000000 1.0
P P4 1 0.00000000 0.50000000 0.86167500 1.0
P P5 1 0.50000000 0.00000000 0.13832500 1.0
Rh Rh6 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.00000000 0.50000000 0.61284200 1.0
Rh Rh9 1 0.50000000 0.00000000 0.38715800 1.0
|
[
[
-1.2782575497502274e-16,
2.087553,
2.4759188244
],
[
2.087553,
0,
7.1378811756
],
[
0,
0,
4.8069
],
[
2.087553,
2.087553,
4.8069
],
[
-1.2782575497502274e-16,
2.087553,
8.283971115
],
[
2.087553,
0,
1.3298288850000002
],
[
0,
0,
0
],
[
2.087553,
2.087553,
2.556515099500455e-16
],
[
-1.2782575497502274e-16,
2.087553,
5.8917404196
],
[
2.087553,
0,
3.7220595804
]
] |
[
[
4.175106,
0,
2.556515099500455e-16
],
[
-2.556515099500455e-16,
4.175106,
2.556515099500455e-16
],
[
0,
0,
9.6138
]
] |
[
60,
60,
15,
15,
15,
15,
45,
45,
45,
45
] |
[
1,
1,
1
] | -1.099491
| 0
| 0
| 129
| 129
|
[
"Nd",
"P",
"Rh"
] |
mp-22607
|
mp-22607
|
Zn(InSe2)2
|
# generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15962968
_cell_length_b 7.15962968
_cell_length_c 7.15962968
_cell_angle_alpha 131.99913698
_cell_angle_beta 131.99913698
_cell_angle_gamma 70.23038994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InSe2)2
_chemical_formula_sum 'Zn1 In2 Se4'
_cell_volume 198.66656251
_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 0.00000000 0.00000000 0.00000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.25000000 0.75000000 0.50000000 1
Se Se3 1 0.39204600 0.91249000 0.04308400 1
Se Se4 1 0.86940600 0.34896200 0.95691600 1
Se Se5 1 0.08751000 0.13059400 0.47955600 1
Se Se6 1 0.65103800 0.60795400 0.52044400 1
|
# generated using pymatgen
data_Zn(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82426600
_cell_length_b 5.82426600
_cell_length_c 11.71311400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(InSe2)2
_chemical_formula_sum 'Zn2 In4 Se8'
_cell_volume 397.33312545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.50000000 0.00000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.50000000 1.0
In In5 1 0.00000000 0.50000000 0.75000000 1.0
Se Se6 1 0.78176400 0.26132000 0.13072600 1.0
Se Se7 1 0.21823600 0.73868000 0.13072600 1.0
Se Se8 1 0.76132000 0.71823600 0.36927400 1.0
Se Se9 1 0.23868000 0.28176400 0.36927400 1.0
Se Se10 1 0.28176400 0.76132000 0.63072600 1.0
Se Se11 1 0.71823600 0.23868000 0.63072600 1.0
Se Se12 1 0.26132000 0.21823600 0.86927400 1.0
Se Se13 1 0.73868000 0.78176400 0.86927400 1.0
|
[
[
0,
0,
0
],
[
2.132976789267814,
2.607560025513044,
4.790647205967887
],
[
0.5391082295125549,
3.911340038269568,
1.2108323660629101
],
[
1.7178933307187558,
1.8198787232461646,
0.11646453396958355
],
[
3.66340234283217,
4.758744895360798,
-2.3493808954443773
],
[
-0.17563008765518132,
3.1705530955015164,
3.640188153683279
],
[
3.3262415711755122,
0.6810633879437007,
3.436057671663063
]
] |
[
[
5.320713908778332,
0,
-2.3689824742221597
],
[
-1.0547603302427042,
5.215120051026091,
-2.368982473842066
],
[
0,
0,
7.15962968
]
] |
[
30,
49,
49,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.863309
| 1.4557
| 0
| 82
| 82
|
[
"Zn",
"In",
"Se"
] |
mp-1106047
|
mp-1106047
|
Mg2CoB2Ir5
|
# generated using pymatgen
data_Mg2CoB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44688900
_cell_length_b 9.44688900
_cell_length_c 2.89657500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CoB2Ir5
_chemical_formula_sum 'Mg4 Co2 B4 Ir10'
_cell_volume 258.50110444
_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 0.82346000 0.32346000 0.00000000 1
Mg Mg1 1 0.17654000 0.67654000 0.00000000 1
Mg Mg2 1 0.32346000 0.17654000 0.00000000 1
Mg Mg3 1 0.67654000 0.82346000 0.00000000 1
Co Co4 1 0.50000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.62638300 0.12638300 0.00000000 1
B B7 1 0.37361700 0.87361700 0.00000000 1
B B8 1 0.12638300 0.37361700 0.00000000 1
B B9 1 0.87361700 0.62638300 0.00000000 1
Ir Ir10 1 0.50000000 0.00000000 0.50000000 1
Ir Ir11 1 0.00000000 0.50000000 0.50000000 1
Ir Ir12 1 0.71433000 0.57058400 0.50000000 1
Ir Ir13 1 0.28567000 0.42941600 0.50000000 1
Ir Ir14 1 0.21433000 0.92941600 0.50000000 1
Ir Ir15 1 0.78567000 0.07058400 0.50000000 1
Ir Ir16 1 0.42941600 0.71433000 0.50000000 1
Ir Ir17 1 0.57058400 0.28567000 0.50000000 1
Ir Ir18 1 0.07058400 0.21433000 0.50000000 1
Ir Ir19 1 0.92941600 0.78567000 0.50000000 1
|
# generated using pymatgen
data_Mg2CoB2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44688900
_cell_length_b 9.44688900
_cell_length_c 2.89657500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2CoB2Ir5
_chemical_formula_sum 'Mg4 Co2 B4 Ir10'
_cell_volume 258.50110444
_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 0.32346000 0.82346000 0.00000000 1.0
Mg Mg1 1 0.67654000 0.17654000 0.00000000 1.0
Mg Mg2 1 0.17654000 0.32346000 0.00000000 1.0
Mg Mg3 1 0.82346000 0.67654000 0.00000000 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.12638300 0.62638300 0.00000000 1.0
B B7 1 0.87361700 0.37361700 0.00000000 1.0
B B8 1 0.37361700 0.12638300 0.00000000 1.0
B B9 1 0.62638300 0.87361700 0.00000000 1.0
Ir Ir10 1 0.00000000 0.50000000 0.50000000 1.0
Ir Ir11 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir12 1 0.57058400 0.71433000 0.50000000 1.0
Ir Ir13 1 0.42941600 0.28567000 0.50000000 1.0
Ir Ir14 1 0.92941600 0.21433000 0.50000000 1.0
Ir Ir15 1 0.07058400 0.78567000 0.50000000 1.0
Ir Ir16 1 0.71433000 0.42941600 0.50000000 1.0
Ir Ir17 1 0.28567000 0.57058400 0.50000000 1.0
Ir Ir18 1 0.21433000 0.07058400 0.50000000 1.0
Ir Ir19 1 0.78567000 0.92941600 0.50000000 1.0
|
[
[
-4.763346521167688e-16,
7.77913521594,
3.055690715940001
],
[
-1.0212046667074816e-16,
1.6677537840599999,
6.391198284060001
],
[
-1.871070927230103e-16,
3.0556907159400004,
1.66775378406
],
[
-3.9134802606450656e-16,
6.39119828406,
7.77913521594
],
[
-2.8922755939375853e-16,
4.7234445,
4.7234445
],
[
0,
0,
0
],
[
-3.623344526714812e-16,
5.917370672486999,
1.1939261724870003
],
[
-2.1612066611603567e-16,
3.5295183275129993,
8.252962827513
],
[
-7.310689327772273e-17,
1.193926172487,
3.5295183275129993
],
[
-5.053482255097942e-16,
8.252962827513,
5.917370672487
],
[
1.4482874999999997,
4.723444499999999,
3.779095919497646e-16
],
[
1.4482874999999993,
9.446889,
4.7234445
],
[
1.4482874999999995,
6.74819621937,
5.390243713176
],
[
1.4482874999999997,
2.6986927806299996,
4.056645286824001
],
[
1.4482874999999997,
2.02475171937,
8.780089786824
],
[
1.4482874999999995,
7.42213728063,
0.6667992131760005
],
[
1.4482874999999997,
4.056645286824001,
6.74819621937
],
[
1.4482874999999997,
5.390243713175999,
2.6986927806300005
],
[
1.4482875,
0.666799213176,
2.02475171937
],
[
1.4482874999999993,
8.780089786824,
7.422137280630001
]
] |
[
[
2.896575,
0,
1.7736406511201223e-16
],
[
-5.784551187875171e-16,
9.446889,
5.784551187875171e-16
],
[
0,
0,
9.446889
]
] |
[
12,
12,
12,
12,
27,
27,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.382918
| 0
| 0
| 127
| 127
|
[
"B",
"Co",
"Ir",
"Mg"
] |
mp-561320
|
mp-561320
|
PbS
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25427879
_cell_length_b 4.25427879
_cell_length_c 22.43860284
_cell_angle_alpha 86.15215924
_cell_angle_beta 86.15215924
_cell_angle_gamma 90.17183620
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb2 S2'
_cell_volume 404.27340580
_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
Pb Pb0 1 0.27000100 0.27371900 0.93744100 1
Pb Pb1 1 0.72628100 0.72999900 0.06255900 1
S S2 1 0.75179000 0.78867200 0.94203300 1
S S3 1 0.21132800 0.24821000 0.05796700 1
|
# generated using pymatgen
data_PbS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.00743000
_cell_length_b 6.02547400
_cell_length_c 22.43860284
_cell_angle_alpha 90.00000000
_cell_angle_beta 95.45398420
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbS
_chemical_formula_sum 'Pb4 S4'
_cell_volume 808.54681123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.27186000 0.00185900 0.06255900 1.0
Pb Pb1 1 0.72814000 0.00185900 0.93744100 1.0
Pb Pb2 1 0.77186000 0.50185900 0.06255900 1.0
Pb Pb3 1 0.22814000 0.50185900 0.93744100 1.0
S S4 1 0.77023100 0.01844100 0.05796700 1.0
S S5 1 0.22976900 0.01844100 0.94203300 1.0
S S6 1 0.27023100 0.51844100 0.05796700 1.0
S S7 1 0.72976900 0.51844100 0.94203300 1.0
|
[
[
3.0753850501399285,
3.0827492209900034,
20.619110034612437
],
[
1.1532147158363206,
1.1460376526668357,
1.248508859552966
],
[
1.0468138797767914,
0.8969961039506412,
21.00670993892325
],
[
3.3236176476789487,
3.191023910646258,
0.8609089552421515
]
] |
[
[
4.244688723150809,
0,
-0.28549197291729905
],
[
-0.03198964735610453,
4.244568178143175,
-0.28549197291729905
],
[
0,
0,
22.43860284
]
] |
[
82,
82,
16,
16
] |
[
1,
1,
1
] | -0.72605
| 2.0532
| 0.058474
| 5
| 5
|
[
"Pb",
"S"
] |
mp-1228115
|
mp-1228115
|
Ba3SrCa2(WO6)2
|
# generated using pymatgen
data_Ba3SrCa2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98435900
_cell_length_b 6.01234375
_cell_length_c 10.37892276
_cell_angle_alpha 73.65523655
_cell_angle_beta 73.25046008
_cell_angle_gamma 60.15636267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrCa2(WO6)2
_chemical_formula_sum 'Ba3 Sr1 Ca2 W2 O12'
_cell_volume 305.85788824
_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 0.62483600 0.62467000 0.12569100 1
Ba Ba1 1 0.12514700 0.12533600 0.62431500 1
Ba Ba2 1 0.37474700 0.37505500 0.87487800 1
Sr Sr3 1 0.87529400 0.87493500 0.37515900 1
Ca Ca4 1 0.99973500 0.99989600 0.00054600 1
Ca Ca5 1 0.50026000 0.50009600 0.49946900 1
W W6 1 0.75068100 0.75035500 0.74878400 1
W W7 1 0.24930000 0.24963800 0.25122200 1
O O8 1 0.13365200 0.59588900 0.13655500 1
O O9 1 0.63613400 0.09465200 0.63328000 1
O O10 1 0.86451800 0.40515600 0.86449900 1
O O11 1 0.36570800 0.90437000 0.36562700 1
O O12 1 0.30388400 0.38954400 0.38273700 1
O O13 1 0.81087200 0.88291900 0.88200700 1
O O14 1 0.18947100 0.11808600 0.11756000 1
O O15 1 0.69185100 0.62104900 0.61380800 1
O O16 1 0.88810400 0.33950200 0.34725100 1
O O17 1 0.38888300 0.84632700 0.84640000 1
O O18 1 0.61456500 0.14932200 0.15711900 1
O O19 1 0.11235700 0.65320300 0.65309300 1
|
# generated using pymatgen
data_Ba3SrCa2(WO6)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98435900
_cell_length_b 6.01234375
_cell_length_c 10.37892276
_cell_angle_alpha 73.65523655
_cell_angle_beta 73.25046008
_cell_angle_gamma 60.15636267
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3SrCa2(WO6)2
_chemical_formula_sum 'Ba3 Sr1 Ca2 W2 O12'
_cell_volume 305.85788823
_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 0.62483600 0.62467000 0.12569100 1.0
Ba Ba1 1 0.12514700 0.12533600 0.62431500 1.0
Ba Ba2 1 0.37474700 0.37505500 0.87487800 1.0
Sr Sr3 1 0.87529400 0.87493500 0.37515900 1.0
Ca Ca4 1 0.99973500 0.99989600 0.00054600 1.0
Ca Ca5 1 0.50026000 0.50009600 0.49946900 1.0
W W6 1 0.75068100 0.75035500 0.74878400 1.0
W W7 1 0.24930000 0.24963800 0.25122200 1.0
O O8 1 0.13365200 0.59588900 0.13655500 1.0
O O9 1 0.63613400 0.09465200 0.63328000 1.0
O O10 1 0.86451800 0.40515600 0.86449900 1.0
O O11 1 0.36570800 0.90437000 0.36562700 1.0
O O12 1 0.30388400 0.38954400 0.38273700 1.0
O O13 1 0.81087200 0.88291900 0.88200700 1.0
O O14 1 0.18947100 0.11808600 0.11756000 1.0
O O15 1 0.69185100 0.62104900 0.61380800 1.0
O O16 1 0.88810400 0.33950200 0.34725100 1.0
O O17 1 0.38888300 0.84632700 0.84640000 1.0
O O18 1 0.61456500 0.14932200 0.15711900 1.0
O O19 1 0.11235700 0.65320300 0.65309300 1.0
|
[
[
5.21430094617495,
3.2123896499320828,
3.4390688600331036
],
[
1.0449418779509123,
0.6445452305439473,
6.907613759185628
],
[
3.128356309132672,
1.9287348522504322,
10.361171636295976
],
[
7.304060070596927,
4.499387097768945,
6.88366536112112
],
[
8.343975502476912,
5.1420038763002704,
3.421630491268076
],
[
4.17462402322083,
2.5717630338777835,
6.892859298577749
],
[
6.264155428642567,
3.858729626482444,
10.335793861562552
],
[
2.0814834523741905,
1.2837730760717585,
3.4597431502478178
],
[
2.32431741210181,
3.0643822435980264,
2.6560211378541343
],
[
3.8928869039309886,
0.4867515730631718,
7.830004713118409
],
[
6.0136948945532485,
2.083530409668918,
11.149049646350079
],
[
4.460876914095053,
4.6507577244130145,
5.9556924822197495
],
[
2.7601714957290038,
2.0032450954794427,
5.155581177787642
],
[
6.955772644156323,
4.540445126752341,
12.046606592100261
],
[
1.3945873501042352,
0.6072618249665903,
1.7467106628221436
],
[
5.588858027552993,
3.1937685172982055,
8.614646539548097
],
[
5.977148633661239,
1.7459021738377738,
5.710164812325708
],
[
4.4418804913970735,
4.352269350630045,
10.887359303645917
],
[
3.9122650411273683,
0.7678941638099454,
2.9432682056408224
],
[
2.352180553582571,
3.3591217066684593,
8.077376998008873
]
] |
[
[
5.730464639935534,
0,
1.7246239159102228
],
[
2.615301427019371,
5.142538700325105,
1.691972674026708
],
[
0,
0,
10.37892276
]
] |
[
56,
56,
56,
38,
20,
20,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.024466
| 3.328
| 0.012511
| 1
| 1
|
[
"Ba",
"Ca",
"O",
"Sr",
"W"
] |
mp-1219418
|
mp-1219418
|
Sc3Ga5Co
|
# generated using pymatgen
data_Sc3Ga5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33733500
_cell_length_b 7.91322360
_cell_length_c 7.91322360
_cell_angle_alpha 82.30212995
_cell_angle_beta 113.60486406
_cell_angle_gamma 66.39513594
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Ga5Co
_chemical_formula_sum 'Sc6 Ga10 Co2'
_cell_volume 312.07209972
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.42866100 0.46920600 0.96920600 1
Sc Sc1 1 0.92866100 0.53079400 0.03079400 1
Sc Sc2 1 0.76235300 0.25049900 0.75049900 1
Sc Sc3 1 0.26235300 0.74950100 0.24950100 1
Sc Sc4 1 0.42542200 0.03431300 0.53431300 1
Sc Sc5 1 0.92542200 0.96568700 0.46568700 1
Ga Ga6 1 0.45732700 0.34504900 0.34643800 1
Ga Ga7 1 0.45593800 0.65495100 0.65356200 1
Ga Ga8 1 0.95593800 0.84643800 0.84504900 1
Ga Ga9 1 0.95732700 0.15356200 0.15495100 1
Ga Ga10 1 0.25681700 0.25303500 0.75303500 1
Ga Ga11 1 0.75681700 0.74696500 0.24696500 1
Ga Ga12 1 0.37234000 0.12587000 0.13074000 1
Ga Ga13 1 0.36747000 0.87413000 0.86926000 1
Ga Ga14 1 0.86747000 0.63074000 0.62587000 1
Ga Ga15 1 0.87234000 0.36926000 0.37413000 1
Co Co16 1 0.19967200 0.50000000 0.50000000 1
Co Co17 1 0.69967200 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sc3Ga5Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33733500
_cell_length_b 11.91695400
_cell_length_c 4.13221600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3Ga5Co
_chemical_formula_sum 'Sc6 Ga10 Co2'
_cell_volume 312.07209950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.82295850 0.28255350 0.50000000 1.0
Sc Sc1 1 0.32295850 0.21744650 0.50000000 1.0
Sc Sc2 1 0.98764700 0.00000000 0.50000000 1.0
Sc Sc3 1 0.32295850 0.78255350 0.50000000 1.0
Sc Sc4 1 0.82295850 0.71744650 0.50000000 1.0
Sc Sc5 1 0.48764700 0.50000000 0.50000000 1.0
Ga Ga6 1 0.04336750 0.15425650 0.00000000 1.0
Ga Ga7 1 0.54336750 0.34574350 0.00000000 1.0
Ga Ga8 1 0.49318300 0.00000000 0.50000000 1.0
Ga Ga9 1 0.13009500 0.37169500 0.00000000 1.0
Ga Ga10 1 0.63009500 0.12830500 0.00000000 1.0
Ga Ga11 1 0.54336750 0.65425650 0.00000000 1.0
Ga Ga12 1 0.04336750 0.84574350 0.00000000 1.0
Ga Ga13 1 0.99318300 0.50000000 0.50000000 1.0
Ga Ga14 1 0.63009500 0.87169500 0.00000000 1.0
Ga Ga15 1 0.13009500 0.62830500 0.00000000 1.0
Co Co16 1 0.30032800 0.00000000 0.00000000 1.0
Co Co17 1 0.80032800 0.50000000 0.00000000 1.0
|
[
[
3.5529596194129542,
3.1864498625517386,
10.523495524120076
],
[
6.215001662982966,
3.6047034103214526,
4.431732414031408
],
[
0.541248521043789,
1.7011771037014618,
6.870145555219162
],
[
1.4881025142725899,
5.089976169171729,
4.7033832436444225
],
[
5.239453184718531,
0.23302484225209782,
6.61289673368216
],
[
4.490889821159186,
6.558128430621093,
8.3258923751109
],
[
1.294662950631081,
2.3432806456516215,
4.264189503912479
],
[
5.894622966552806,
4.447872627221569,
9.564181804351051
],
[
2.240223074719814,
5.748290193984238,
10.013612053286039
],
[
4.949062842464072,
1.042863078888953,
3.814759254977491
],
[
3.402697298569794,
1.718399468401468,
8.147673005324116
],
[
4.369439621370421,
5.0727538044717235,
5.935398652410821
],
[
1.6403668613773201,
0.8548024624565487,
2.1004997891703825
],
[
4.541651665645274,
5.936350810416642,
11.287705241481905
],
[
2.5924917381669568,
4.283452015332037,
7.834899685766512
],
[
3.589526788855637,
2.5077012575411546,
5.553305344885776
],
[
5.005993238901567,
3.3955766364365956,
7.53093231480743
],
[
4.0630526038968755,
0,
9.68873937850049
]
] |
[
[
5.8070818953693655,
0,
2.5376396045731857
],
[
1.885881270009383,
6.791153272873191,
3.59760987370344
],
[
0,
0,
7.913224001089559
]
] |
[
21,
21,
21,
21,
21,
21,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
27,
27
] |
[
1,
1,
1
] | -0.575764
| 0
| 0
| 38
| 38
|
[
"Co",
"Ga",
"Sc"
] |
mp-9918
|
mp-9918
|
LiGe
|
# generated using pymatgen
data_LiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54633837
_cell_length_b 7.54633837
_cell_length_c 7.54633837
_cell_angle_alpha 98.44087475
_cell_angle_beta 98.44087475
_cell_angle_gamma 134.94458262
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGe
_chemical_formula_sum 'Li8 Ge8'
_cell_volume 280.95823496
_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
Li Li0 1 0.43598300 0.21962300 0.05647600 1
Li Li1 1 0.46962300 0.91314700 0.28364000 1
Li Li2 1 0.62950700 0.18598300 0.71636000 1
Li Li3 1 0.16314700 0.37950700 0.94352400 1
Li Li4 1 0.81401700 0.53037700 0.44352400 1
Li Li5 1 0.78037700 0.83685300 0.21636000 1
Li Li6 1 0.62049300 0.56401700 0.78364000 1
Li Li7 1 0.08685300 0.37049300 0.55647600 1
Ge Ge8 1 0.96218800 0.65795000 0.09090400 1
Ge Ge9 1 0.90795000 0.31704700 0.19576200 1
Ge Ge10 1 0.12128500 0.71218800 0.80423800 1
Ge Ge11 1 0.56704700 0.87128500 0.90909600 1
Ge Ge12 1 0.28781200 0.09205000 0.40909600 1
Ge Ge13 1 0.34205000 0.43295300 0.30423800 1
Ge Ge14 1 0.12871500 0.03781200 0.69576200 1
Ge Ge15 1 0.68295300 0.87871500 0.59090400 1
|
# generated using pymatgen
data_LiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.85779000
_cell_length_b 9.85779000
_cell_length_c 5.78246000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGe
_chemical_formula_sum 'Li16 Ge16'
_cell_volume 561.91647043
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.92005800 0.63641800 0.45043500 1.0
Li Li1 1 0.86358200 0.92005800 0.70043500 1.0
Li Li2 1 0.13641800 0.07994200 0.70043500 1.0
Li Li3 1 0.07994200 0.36358200 0.45043500 1.0
Li Li4 1 0.07994200 0.86358200 0.29956500 1.0
Li Li5 1 0.63641800 0.07994200 0.54956500 1.0
Li Li6 1 0.36358200 0.92005800 0.54956500 1.0
Li Li7 1 0.92005800 0.13641800 0.29956500 1.0
Li Li8 1 0.42005800 0.13641800 0.95043500 1.0
Li Li9 1 0.36358200 0.42005800 0.20043500 1.0
Li Li10 1 0.63641800 0.57994200 0.20043500 1.0
Li Li11 1 0.57994200 0.86358200 0.95043500 1.0
Li Li12 1 0.57994200 0.36358200 0.79956500 1.0
Li Li13 1 0.13641800 0.57994200 0.04956500 1.0
Li Li14 1 0.86358200 0.42005800 0.04956500 1.0
Li Li15 1 0.42005800 0.63641800 0.79956500 1.0
Ge Ge16 1 0.89333300 0.69757100 0.98538300 1.0
Ge Ge17 1 0.80242900 0.89333300 0.23538300 1.0
Ge Ge18 1 0.19757100 0.10666700 0.23538300 1.0
Ge Ge19 1 0.10666700 0.30242900 0.98538300 1.0
Ge Ge20 1 0.10666700 0.80242900 0.76461700 1.0
Ge Ge21 1 0.69757100 0.10666700 0.01461700 1.0
Ge Ge22 1 0.30242900 0.89333300 0.01461700 1.0
Ge Ge23 1 0.89333300 0.19757100 0.76461700 1.0
Ge Ge24 1 0.39333300 0.19757100 0.48538300 1.0
Ge Ge25 1 0.30242900 0.39333300 0.73538300 1.0
Ge Ge26 1 0.69757100 0.60666700 0.73538300 1.0
Ge Ge27 1 0.60666700 0.80242900 0.48538300 1.0
Ge Ge28 1 0.60666700 0.30242900 0.26461700 1.0
Ge Ge29 1 0.19757100 0.60666700 0.51461700 1.0
Ge Ge30 1 0.80242900 0.39333300 0.51461700 1.0
Ge Ge31 1 0.39333300 0.69757100 0.26461700 1.0
|
[
[
1.0222304739981989,
0.3936665317157494,
2.056726789270172
],
[
4.119831568862156,
1.9771155013785526,
5.908180991013306
],
[
4.421482629124949,
4.9933946571976415,
5.180925883986802
],
[
4.848470891071646,
6.576843626860445,
7.924662606405958
],
[
1.648382358409636,
3.091588547572348,
2.8241598748425067
],
[
3.892006929380198,
1.5081395779095461,
8.73447900174733
],
[
6.2609687010158135,
5.462370580666649,
3.023113217675213
],
[
5.833980439069117,
3.878921611003846,
7.825714865256057
],
[
3.271490037779694,
0.6336472554552112,
3.6528323742756004
],
[
1.1706150640788364,
1.364561009663193,
4.94470199991242
],
[
6.997374165994765,
5.605949148913002,
5.98955704865299
],
[
7.567112025211166,
6.336862903120983,
8.389144153613788
],
[
4.74034846046266,
2.8516078238328864,
3.443489248485035
],
[
1.4999977683289984,
2.1206940696249044,
7.48252303420026
],
[
3.685077164145998,
4.849816088951289,
2.214482053009025
],
[
3.1153393049295968,
4.118902334743308,
7.361233318048228
]
] |
[
[
5.341225665834519,
0,
2.215434958647956
],
[
2.670612831898409,
6.970510158576195,
1.1077174789013797
],
[
0,
0,
7.54633837
]
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.280801
| 0
| 0
| 88
| 88
|
[
"Li",
"Ge"
] |
mp-1185866
|
mp-1185866
|
MgGa3
|
# generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07054789
_cell_length_b 5.07054789
_cell_length_c 5.07054789
_cell_angle_alpha 129.68229093
_cell_angle_beta 129.68229093
_cell_angle_gamma 73.91518800
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg1 Ga3'
_cell_volume 75.31085718
_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
Ga Ga1 1 0.50000000 0.50000000 0.00000000 1
Ga Ga2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31127800
_cell_length_b 4.31127800
_cell_length_c 8.10355401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg2 Ga6'
_cell_volume 150.62171482
_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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga2 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga5 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.520705537237205,
1.9030687636419479,
-1.832851048119302
],
[
2.711491863338424,
0.9515343818209738,
0.7024228969863395
],
[
0.32991921113598627,
2.8546031454629217,
0.7024228967750563
]
] |
[
[
3.9022781894396426,
0,
-1.832851047908019
],
[
-0.8608671149652325,
3.8061375272838958,
-1.8328510483305855
],
[
0,
0,
5.07054789
]
] |
[
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.073419
| 0
| 0.035345
| 139
| 139
|
[
"Ga",
"Mg"
] |
mp-1120721
|
mp-1120721
|
RbGeBr3
|
# generated using pymatgen
data_RbGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65949300
_cell_length_b 6.24474800
_cell_length_c 8.76131688
_cell_angle_alpha 72.67457636
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeBr3
_chemical_formula_sum 'Rb2 Ge2 Br6'
_cell_volume 400.05420529
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.67245500 0.70069900 1
Rb Rb1 1 0.25000000 0.32754500 0.29930100 1
Ge Ge2 1 0.75000000 0.92824200 0.12581600 1
Ge Ge3 1 0.25000000 0.07175800 0.87418400 1
Br Br4 1 0.75000000 0.33526800 0.11596300 1
Br Br5 1 0.25000000 0.66473200 0.88403700 1
Br Br6 1 0.49555700 0.18471300 0.67545500 1
Br Br7 1 0.99555700 0.81528700 0.32454500 1
Br Br8 1 0.00444300 0.18471300 0.67545500 1
Br Br9 1 0.50444300 0.81528700 0.32454500 1
|
# generated using pymatgen
data_RbGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24474800
_cell_length_b 7.65949300
_cell_length_c 8.76131688
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.32542364
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeBr3
_chemical_formula_sum 'Rb2 Ge2 Br6'
_cell_volume 400.05420544
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.67245500 0.25000000 0.29930100 1.0
Rb Rb1 1 0.32754500 0.75000000 0.70069900 1.0
Ge Ge2 1 0.92824200 0.25000000 0.87418400 1.0
Ge Ge3 1 0.07175800 0.75000000 0.12581600 1.0
Br Br4 1 0.33526800 0.25000000 0.88403700 1.0
Br Br5 1 0.66473200 0.75000000 0.11596300 1.0
Br Br6 1 0.18471300 0.50444300 0.32454500 1.0
Br Br7 1 0.81528700 0.00444300 0.67545500 1.0
Br Br8 1 0.18471300 0.99555700 0.32454500 1.0
Br Br9 1 0.81528700 0.49555700 0.67545500 1.0
|
[
[
4.008783991448687,
5.744619749999999,
1.3717220957839429
],
[
1.9526320013667233,
1.9148732499999999,
5.529918214457579
],
[
5.533636704002963,
5.744619749999999,
5.932773136960171
],
[
0.42777928881244814,
1.91487325,
0.9688671732813516
],
[
1.9986720170792367,
5.744619749999999,
7.121838246454775
],
[
3.9627439757361738,
1.9148732499999999,
-0.22019793621325282
],
[
1.1011510322809126,
3.795715372601,
2.4999351485898025
],
[
4.860264960534497,
7.625461872601001,
4.401705161651721
],
[
1.1011510322809128,
0.034031127398999994,
2.499935148589802
],
[
4.860264960534498,
3.863777627398999,
4.401705161651719
]
] |
[
[
5.961415992815411,
0,
-1.8596765697584792
],
[
-4.6900867927707795e-16,
7.659493,
4.6900867927707795e-16
],
[
0,
0,
8.76131688
]
] |
[
37,
37,
32,
32,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.409847
| 3.1453
| 0.006988
| 11
| 11
|
[
"Br",
"Ge",
"Rb"
] |
mp-1188299
|
mp-1188299
|
TmSiPd2
|
# generated using pymatgen
data_TmSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50889100
_cell_length_b 6.98463500
_cell_length_c 7.28515700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiPd2
_chemical_formula_sum 'Tm4 Si4 Pd8'
_cell_volume 280.31530518
_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 0.35667800 0.75000000 0.02790600 1
Tm Tm1 1 0.14332200 0.75000000 0.52790600 1
Tm Tm2 1 0.64332200 0.25000000 0.97209400 1
Tm Tm3 1 0.85667800 0.25000000 0.47209400 1
Si Si4 1 0.64298800 0.75000000 0.37804700 1
Si Si5 1 0.85701200 0.75000000 0.87804700 1
Si Si6 1 0.35701200 0.25000000 0.62195300 1
Si Si7 1 0.14298800 0.25000000 0.12195300 1
Pd Pd8 1 0.90601900 0.55033100 0.17864200 1
Pd Pd9 1 0.59398100 0.94966900 0.67864200 1
Pd Pd10 1 0.09398100 0.05033100 0.82135800 1
Pd Pd11 1 0.40601900 0.44966900 0.32135800 1
Pd Pd12 1 0.09398100 0.44966900 0.82135800 1
Pd Pd13 1 0.40601900 0.05033100 0.32135800 1
Pd Pd14 1 0.90601900 0.94966900 0.17864200 1
Pd Pd15 1 0.59398100 0.55033100 0.67864200 1
|
# generated using pymatgen
data_TmSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50889100
_cell_length_b 6.98463500
_cell_length_c 7.28515700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmSiPd2
_chemical_formula_sum 'Tm4 Si4 Pd8'
_cell_volume 280.31530518
_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 0.35667800 0.75000000 0.97209400 1.0
Tm Tm1 1 0.14332200 0.75000000 0.47209400 1.0
Tm Tm2 1 0.64332200 0.25000000 0.02790600 1.0
Tm Tm3 1 0.85667800 0.25000000 0.52790600 1.0
Si Si4 1 0.64298800 0.75000000 0.62195300 1.0
Si Si5 1 0.85701200 0.75000000 0.12195300 1.0
Si Si6 1 0.35701200 0.25000000 0.37804700 1.0
Si Si7 1 0.14298800 0.25000000 0.87804700 1.0
Pd Pd8 1 0.90601900 0.55033100 0.82135800 1.0
Pd Pd9 1 0.59398100 0.94966900 0.32135800 1.0
Pd Pd10 1 0.09398100 0.05033100 0.17864200 1.0
Pd Pd11 1 0.40601900 0.44966900 0.67864200 1.0
Pd Pd12 1 0.09398100 0.44966900 0.17864200 1.0
Pd Pd13 1 0.40601900 0.05033100 0.67864200 1.0
Pd Pd14 1 0.90601900 0.94966900 0.82135800 1.0
Pd Pd15 1 0.59398100 0.55033100 0.32135800 1.0
|
[
[
1.9649002240979998,
5.23847625,
0.20329959124200045
],
[
0.7895452759019997,
5.23847625,
3.845878091242
],
[
3.543990775902,
1.74615875,
7.081857408758
],
[
4.719345724098001,
1.74615875,
3.4392789087580002
],
[
3.542150806308,
5.23847625,
2.7541317483790007
],
[
4.721185693692,
5.23847625,
6.396710248379001
],
[
1.9667401936920001,
1.74615875,
4.531025251621
],
[
0.787705306308,
1.74615875,
0.8884467516210002
],
[
4.991159914929001,
3.8438611641850002,
1.3014350167940005
],
[
3.2721765850709996,
6.633091335815,
4.9440135167940005
],
[
0.517731085071,
0.351543664185,
5.983721983206
],
[
2.236714414929,
3.1407738358149997,
2.3411434832060003
],
[
0.5177310850709997,
3.1407738358149997,
5.983721983206
],
[
2.236714414929,
0.351543664185,
2.341143483206
],
[
4.991159914929001,
6.633091335815,
1.3014350167940008
],
[
3.2721765850709996,
3.8438611641850002,
4.9440135167940005
]
] |
[
[
5.508891,
0,
3.373222865000831e-16
],
[
-4.276855447981287e-16,
6.984635,
4.276855447981287e-16
],
[
0,
0,
7.285157
]
] |
[
69,
69,
69,
69,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.994607
| 0
| 0
| 62
| 62
|
[
"Pd",
"Si",
"Tm"
] |
mp-1229012
|
mp-1229012
|
AgPd
|
# generated using pymatgen
data_AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94659920
_cell_length_b 4.94659920
_cell_length_c 4.94659972
_cell_angle_alpha 33.74332763
_cell_angle_beta 33.74332763
_cell_angle_gamma 33.74331977
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPd
_chemical_formula_sum 'Ag1 Pd1'
_cell_volume 33.27536346
_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
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_AgPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87129240
_cell_length_b 2.87129240
_cell_length_c 13.98165390
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgPd
_chemical_formula_sum 'Ag3 Pd3'
_cell_volume 99.82608104
_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
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33333333 1.0
Ag Ag2 1 0.33333333 0.66666667 0.66666667 1.0
Pd Pd3 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd4 1 0.33333333 0.66666667 0.16666667 1.0
Pd Pd5 1 1.00000000 1.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9975946502146946,
1.2240976193238775,
3.306632649647044
]
] |
[
[
2.747704279049223,
0,
0.8333327896470446
],
[
1.2474850213801665,
2.4481952386477555,
0.8333327896470442
],
[
0,
0,
4.94659972
]
] |
[
47,
46
] |
[
1,
1,
1
] | -0.058882
| 0
| 0
| 166
| 166
|
[
"Ag",
"Pd"
] |
mp-1215950
|
mp-1215950
|
YB4W3
|
# generated using pymatgen
data_YB4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12864900
_cell_length_b 3.23020500
_cell_length_c 9.45171800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB4W3
_chemical_formula_sum 'Y1 B4 W3'
_cell_volume 95.52074114
_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 0.25000000 0.00000000 0.15024300 1
B B1 1 0.25000000 0.00000000 0.46207000 1
B B2 1 0.25000000 0.50000000 0.91870700 1
B B3 1 0.75000000 0.50000000 0.00487300 1
B B4 1 0.75000000 0.00000000 0.57386400 1
W W5 1 0.25000000 0.50000000 0.65264300 1
W W6 1 0.75000000 0.50000000 0.39837400 1
W W7 1 0.75000000 0.00000000 0.83922600 1
|
# generated using pymatgen
data_YB4W3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12864900
_cell_length_b 3.23020500
_cell_length_c 9.45171800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YB4W3
_chemical_formula_sum 'Y1 B4 W3'
_cell_volume 95.52074114
_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 0.15024300 1.0
B B1 1 0.00000000 0.00000000 0.46207000 1.0
B B2 1 0.00000000 0.50000000 0.91870700 1.0
B B3 1 0.50000000 0.50000000 0.00487300 1.0
B B4 1 0.50000000 0.00000000 0.57386400 1.0
W W5 1 0.00000000 0.50000000 0.65264300 1.0
W W6 1 0.50000000 0.50000000 0.39837400 1.0
W W7 1 0.50000000 0.00000000 0.83922600 1.0
|
[
[
0.78216225,
0,
1.4200544674739999
],
[
0.78216225,
0,
4.367355336259999
],
[
0.7821622499999998,
1.6151025,
8.683359488626
],
[
2.34648675,
1.6151025,
0.04605822181400024
],
[
2.34648675,
0,
5.424000698352001
],
[
0.7821622499999998,
1.6151025,
6.168597590674
],
[
2.34648675,
1.6151025,
3.765318706532
],
[
2.34648675,
0,
7.932127490268
]
] |
[
[
3.128649,
0,
1.9157449917527837e-16
],
[
-1.9779301069198882e-16,
3.230205,
1.9779301069198882e-16
],
[
0,
0,
9.451718
]
] |
[
39,
5,
5,
5,
5,
74,
74,
74
] |
[
1,
1,
1
] | -0.369052
| 0
| 0.070786
| 25
| 25
|
[
"B",
"W",
"Y"
] |
mp-1106111
|
mp-1106111
|
Ni5Ge3
|
# generated using pymatgen
data_Ni5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36501785
_cell_length_b 6.39788701
_cell_length_c 6.39788701
_cell_angle_alpha 116.62374979
_cell_angle_beta 116.45700706
_cell_angle_gamma 63.54299294
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni5Ge3
_chemical_formula_sum 'Ni10 Ge6'
_cell_volume 198.43674138
_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
Ni Ni0 1 0.60268500 0.89465000 0.74854700 1
Ni Ni1 1 0.39731500 0.74854700 0.89465000 1
Ni Ni2 1 0.90057300 0.26284300 0.41532900 1
Ni Ni3 1 0.09942700 0.41532900 0.26284300 1
Ni Ni4 1 0.23702000 0.58902900 0.07512900 1
Ni Ni5 1 0.76298000 0.07512900 0.58902900 1
Ni Ni6 1 0.17394100 0.16967000 0.82893700 1
Ni Ni7 1 0.82605900 0.82893700 0.16967000 1
Ni Ni8 1 0.34200100 0.99558400 0.33831000 1
Ni Ni9 1 0.65799900 0.33831000 0.99558400 1
Ge Ge10 1 0.00000000 0.97753700 0.97753700 1
Ge Ge11 1 0.29474200 0.36799100 0.66401800 1
Ge Ge12 1 0.70525800 0.66401800 0.36799100 1
Ge Ge13 1 0.50000000 0.19926400 0.19926400 1
Ge Ge14 1 0.19991900 0.80229800 0.49286400 1
Ge Ge15 1 0.80008100 0.49286400 0.80229800 1
|
# generated using pymatgen
data_Ni5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88818001
_cell_length_b 6.72156000
_cell_length_c 6.36501785
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.57281439
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni5Ge3
_chemical_formula_sum 'Ni20 Ge12'
_cell_volume 396.87348327
_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
Ni Ni0 1 0.92694850 0.82159850 0.60268500 1.0
Ni Ni1 1 0.07305150 0.82159850 0.39731500 1.0
Ni Ni2 1 0.07624300 0.33908600 0.90057300 1.0
Ni Ni3 1 0.92375700 0.33908600 0.09942700 1.0
Ni Ni4 1 0.74305000 0.33207900 0.23702000 1.0
Ni Ni5 1 0.25695000 0.33207900 0.76298000 1.0
Ni Ni6 1 0.32963350 0.49930350 0.17394100 1.0
Ni Ni7 1 0.67036650 0.49930350 0.82605900 1.0
Ni Ni8 1 0.67136300 0.66694700 0.34200100 1.0
Ni Ni9 1 0.32863700 0.66694700 0.65799900 1.0
Ni Ni10 1 0.42694850 0.32159850 0.60268500 1.0
Ni Ni11 1 0.57305150 0.32159850 0.39731500 1.0
Ni Ni12 1 0.57624300 0.83908600 0.90057300 1.0
Ni Ni13 1 0.42375700 0.83908600 0.09942700 1.0
Ni Ni14 1 0.24305000 0.83207900 0.23702000 1.0
Ni Ni15 1 0.75695000 0.83207900 0.76298000 1.0
Ni Ni16 1 0.82963350 0.99930350 0.17394100 1.0
Ni Ni17 1 0.17036650 0.99930350 0.82605900 1.0
Ni Ni18 1 0.17136300 0.16694700 0.34200100 1.0
Ni Ni19 1 0.82863700 0.16694700 0.65799900 1.0
Ge Ge20 1 0.00000000 0.97753700 0.00000000 1.0
Ge Ge21 1 0.14801350 0.51600450 0.29474200 1.0
Ge Ge22 1 0.85198650 0.51600450 0.70525800 1.0
Ge Ge23 1 0.00000000 0.19926400 0.50000000 1.0
Ge Ge24 1 0.84528300 0.64758100 0.19991900 1.0
Ge Ge25 1 0.15471700 0.64758100 0.80008100 1.0
Ge Ge26 1 0.50000000 0.47753700 0.00000000 1.0
Ge Ge27 1 0.64801350 0.01600450 0.29474200 1.0
Ge Ge28 1 0.35198650 0.01600450 0.70525800 1.0
Ge Ge29 1 0.50000000 0.69926400 0.50000000 1.0
Ge Ge30 1 0.34528300 0.14758100 0.19991900 1.0
Ge Ge31 1 0.65471700 0.14758100 0.80008100 1.0
|
[
[
2.4491699858518676,
0.573412196681785,
6.217865035226962
],
[
3.876166642533571,
1.3686399344302311,
8.153889501317176
],
[
1.8618241554926145,
4.012290599614185,
5.052671684584265
],
[
6.1591454747703995,
3.1823206686866228,
5.9117688121652705
],
[
5.069879122576953,
2.236884517157188,
3.8225997700274235
],
[
2.975714326642368,
5.034003908469662,
7.092360040777518
],
[
6.166178963928429,
4.51942429303072,
10.026593573662803
],
[
1.291758453742535,
0.9310831571046618,
2.069240072840969
],
[
3.757302556030299,
0.024035958809176527,
4.043071875897323
],
[
3.1115063910823633,
3.601529344303466,
9.236594419978863
],
[
0.03946944806733095,
0.1222644344951394,
6.318574561850048
],
[
5.129338947309875,
3.4399778738743056,
8.06029236320765
],
[
2.2699082462438738,
1.8287249802139471,
4.15347719537842
],
[
4.256164250989153,
4.358346357116142,
4.988536184571072
],
[
4.906563346226524,
1.0760772482997838,
5.9889714995913375
],
[
2.0303010993744897,
2.7603034435350127,
7.153939699381324
]
] |
[
[
5.69840267126627,
0,
2.8357819427671194
],
[
1.7570871240409058,
5.442925454976599,
2.867083103578299
],
[
0,
0,
6.39788701
]
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.31032
| 0
| 0.000705
| 5
| 5
|
[
"Ge",
"Ni"
] |
mp-1183069
|
mp-1183069
|
Ac
|
# generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.93634478
_cell_length_b 9.93634478
_cell_length_c 9.93634438
_cell_angle_alpha 23.29943661
_cell_angle_beta 23.29943661
_cell_angle_gamma 23.29943736
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_chemical_formula_sum Ac3
_cell_volume 134.74868275
_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
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1
Ac Ac1 1 0.77739900 0.77739900 0.77739900 1
Ac Ac2 1 0.22260100 0.22260100 0.22260100 1
|
# generated using pymatgen
data_Ac
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01284990
_cell_length_b 4.01284990
_cell_length_c 28.98740438
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ac
_chemical_formula_sum Ac9
_cell_volume 404.24605503
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ac Ac0 1 0.00000000 0.00000000 0.00000000 1.0
Ac Ac1 1 0.66666667 0.33333333 0.11073233 1.0
Ac Ac2 1 0.00000000 0.00000000 0.22260100 1.0
Ac Ac3 1 0.66666667 0.33333333 0.33333333 1.0
Ac Ac4 1 0.33333333 0.66666667 0.44406567 1.0
Ac Ac5 1 0.66666667 0.33333333 0.55593433 1.0
Ac Ac6 1 0.33333333 0.66666667 0.66666667 1.0
Ac Ac7 1 0.00000000 0.00000000 0.77739900 1.0
Ac Ac8 1 0.33333333 0.66666667 0.88926767 1.0
|
[
[
0,
0,
0
],
[
4.5180467411058345,
2.6824317638653046,
7.895382465240893
],
[
1.2937008185203478,
0.7680894792354771,
3.6615735688051663
]
] |
[
[
3.9301867534013297,
0,
0.8103058270230291
],
[
1.8815608062248534,
3.4505212431007815,
0.8103058270230291
],
[
0,
0,
9.93634438
]
] |
[
89,
89,
89
] |
[
1,
1,
1
] | 0.045091
| 0
| 0.045091
| 166
| 166
|
[
"Ac"
] |
mp-1110642
|
mp-1110642
|
Cs2NaGaBr6
|
# generated using pymatgen
data_Cs2NaGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88463235
_cell_length_b 7.88463235
_cell_length_c 7.88463235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaBr6
_chemical_formula_sum 'Cs2 Na1 Ga1 Br6'
_cell_volume 346.60062732
_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
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76804100 0.23195900 0.23195900 1
Br Br5 1 0.23195900 0.23195900 0.76804100 1
Br Br6 1 0.23195900 0.76804100 0.76804100 1
Br Br7 1 0.23195900 0.76804100 0.23195900 1
Br Br8 1 0.76804100 0.23195900 0.76804100 1
Br Br9 1 0.76804100 0.76804100 0.23195900 1
|
# generated using pymatgen
data_Cs2NaGaBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.15055400
_cell_length_b 11.15055400
_cell_length_c 11.15055400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaGaBr6
_chemical_formula_sum 'Cs8 Na4 Ga4 Br24'
_cell_volume 1386.40251064
_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
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
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23195900 0.00000000 1.0
Br Br17 1 0.73195900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76804100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73195900 1.0
Br Br20 1 0.00000000 0.50000000 0.26804100 1.0
Br Br21 1 0.76804100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73195900 0.50000000 1.0
Br Br23 1 0.73195900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26804100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23195900 1.0
Br Br26 1 0.00000000 0.00000000 0.76804100 1.0
Br Br27 1 0.76804100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23195900 0.50000000 1.0
Br Br29 1 0.23195900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76804100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23195900 1.0
Br Br32 1 0.50000000 0.50000000 0.76804100 1.0
Br Br33 1 0.26804100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73195900 0.00000000 1.0
Br Br35 1 0.23195900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26804100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73195900 1.0
Br Br38 1 0.50000000 0.00000000 0.26804100 1.0
Br Br39 1 0.26804100 0.50000000 0.00000000 1.0
|
[
[
2.2760973048668656,
1.6094438389117856,
3.942316175000001
],
[
6.828291914600596,
4.828331516735357,
11.826948524999999
],
[
4.552194609733731,
3.218887677823572,
7.884632349999999
],
[
0,
0,
0
],
[
3.33201981434609,
4.944475421926587,
5.771227610273649
],
[
2.1118450189584532,
1.4932999337205557,
7.8846323499999995
],
[
5.7723694051213705,
1.4932999337205557,
9.998037089726349
],
[
3.33201981434609,
4.944475421926587,
9.998037089726349
],
[
5.7723694051213705,
1.4932999337205557,
5.77122761027365
],
[
6.992544200509009,
4.944475421926587,
7.8846323499999995
]
] |
[
[
6.828291914600598,
0,
3.9423161749999993
],
[
2.2760973048668642,
6.437775355647142,
3.942316174999999
],
[
0,
0,
7.8846323499999995
]
] |
[
55,
55,
11,
31,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.672686
| 1.6198
| 0.075276
| 225
| 225
|
[
"Br",
"Cs",
"Ga",
"Na"
] |
mp-682
|
mp-682
|
NaF
|
# generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32074739
_cell_length_b 3.32074739
_cell_length_c 3.32074739
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF
_chemical_formula_sum 'Na1 F1'
_cell_volume 25.89360527
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NaF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69624600
_cell_length_b 4.69624600
_cell_length_c 4.69624600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaF
_chemical_formula_sum 'Na4 F4'
_cell_volume 103.57442082
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.00000000 0.50000000 0.50000000 1.0
Na Na2 1 0.50000000 0.00000000 0.50000000 1.0
Na Na3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.50000000 1.0
F F6 1 0.50000000 0.50000000 0.50000000 1.0
F F7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9172343995272463,
1.355689445029835,
3.3207473899999997
]
] |
[
[
2.87585159929087,
0,
1.6603736950000003
],
[
0.9586171997636235,
2.7113788900596694,
1.6603736950000003
],
[
0,
0,
3.3207473899999997
]
] |
[
11,
9
] |
[
1,
1,
1
] | -2.938506
| 6.0951
| 0
| 225
| 225
|
[
"Na",
"F"
] |
mp-1002081
|
mp-1002081
|
KNaICl
|
# generated using pymatgen
data_KNaICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51040000
_cell_length_b 4.51040000
_cell_length_c 6.81906400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaICl
_chemical_formula_sum 'K1 Na1 I1 Cl1'
_cell_volume 138.72504794
_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 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
I I2 1 0.50000000 0.50000000 0.00000000 1
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_KNaICl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51040000
_cell_length_b 4.51040000
_cell_length_c 6.81906400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KNaICl
_chemical_formula_sum 'K1 Na1 I1 Cl1'
_cell_volume 138.72504794
_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 0.50000000 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
I I2 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.2552,
2.2552,
3.4095320000000005
],
[
0,
0,
0
],
[
2.2552,
2.2552,
2.7618234614371106e-16
],
[
0,
0,
3.409532
]
] |
[
[
4.5104,
0,
2.7618234614371106e-16
],
[
-2.7618234614371106e-16,
4.5104,
2.7618234614371106e-16
],
[
0,
0,
6.819064
]
] |
[
19,
11,
53,
17
] |
[
1,
1,
1
] | -1.820464
| 4.4984
| 0.074571
| 123
| 123
|
[
"K",
"Na",
"I",
"Cl"
] |
mp-1206263
|
mp-1206263
|
TmMgAg
|
# generated using pymatgen
data_TmMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70472202
_cell_length_b 7.70472202
_cell_length_c 4.05062400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000014
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgAg
_chemical_formula_sum 'Tm3 Mg3 Ag3'
_cell_volume 208.24112961
_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 0.58920700 0.00000000 0.00000000 1
Tm Tm1 1 0.00000000 0.58920700 0.00000000 1
Tm Tm2 1 0.41079300 0.41079300 0.00000000 1
Mg Mg3 1 0.24968600 0.00000000 0.50000000 1
Mg Mg4 1 0.00000000 0.24968600 0.50000000 1
Mg Mg5 1 0.75031400 0.75031400 0.50000000 1
Ag Ag6 1 0.33333300 0.66666700 0.50000000 1
Ag Ag7 1 0.66666700 0.33333300 0.50000000 1
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TmMgAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70472202
_cell_length_b 7.70472202
_cell_length_c 4.05062400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMgAg
_chemical_formula_sum 'Tm3 Mg3 Ag3'
_cell_volume 208.24113010
_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 0.58920700 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.58920700 0.00000000 1.0
Tm Tm2 1 0.41079300 0.41079300 0.00000000 1.0
Mg Mg3 1 0.24968600 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.24968600 0.50000000 1.0
Mg Mg5 1 0.75031400 0.75031400 0.50000000 1.0
Ag Ag6 1 0.33333333 0.66666667 0.50000000 1.0
Ag Ag7 1 0.66666667 0.33333333 0.50000000 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.0494145572182435e-15,
2.741010126088028,
1.5825229430784802
],
[
4.050624000000003,
6.672484989004263,
0.6873151535420957
],
[
1.5051921600779216e-15,
3.9314748629162346,
5.434883955987335
],
[
2.0253120000000018,
5.006458902039745,
2.890480411090226
],
[
2.025312,
4.289994714734206e-17,
1.9237612222857199
],
[
2.025312,
1.6660260869645176,
6.7428414129280085
],
[
2.0253120000000018,
4.448323326002842,
1.0869303257094119e-8
],
[
2.025312000000001,
2.2241616630014214,
3.852361015434651
],
[
0,
0,
0
]
] |
[
[
4.050624,
0,
2.480291858074724e-16
],
[
2.554606717296165e-15,
6.672484989004263,
-3.8523609936960446
],
[
0,
0,
7.704722019999999
]
] |
[
69,
69,
69,
12,
12,
12,
47,
47,
47
] |
[
1,
1,
1
] | -0.267162
| 0
| 0
| 189
| 189
|
[
"Ag",
"Mg",
"Tm"
] |
mp-1072255
|
mp-1072255
|
ScNi4Au
|
# generated using pymatgen
data_ScNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82540840
_cell_length_b 4.82540840
_cell_length_c 4.82540840
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi4Au
_chemical_formula_sum 'Sc1 Ni4 Au1'
_cell_volume 79.44877937
_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 0.00000000 1
Ni Ni1 1 0.62476600 0.62476600 0.12570100 1
Ni Ni2 1 0.62476600 0.12570100 0.62476600 1
Ni Ni3 1 0.12570100 0.62476600 0.62476600 1
Ni Ni4 1 0.62476600 0.62476600 0.62476600 1
Au Au5 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ScNi4Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82415800
_cell_length_b 6.82415800
_cell_length_c 6.82415800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScNi4Au
_chemical_formula_sum 'Sc4 Ni16 Au4'
_cell_volume 317.79511794
_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 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.62476633 0.12476633 0.87523367 1.0
Ni Ni5 1 0.87523367 0.87523367 0.37523367 1.0
Ni Ni6 1 0.87523367 0.12476633 0.62476633 1.0
Ni Ni7 1 0.62476633 0.87523367 0.12476633 1.0
Ni Ni8 1 0.62476633 0.62476633 0.37523367 1.0
Ni Ni9 1 0.87523367 0.37523367 0.87523367 1.0
Ni Ni10 1 0.87523367 0.62476633 0.12476633 1.0
Ni Ni11 1 0.62476633 0.37523367 0.62476633 1.0
Ni Ni12 1 0.12476633 0.12476633 0.37523367 1.0
Ni Ni13 1 0.37523367 0.87523367 0.87523367 1.0
Ni Ni14 1 0.37523367 0.12476633 0.12476633 1.0
Ni Ni15 1 0.12476633 0.87523367 0.62476633 1.0
Ni Ni16 1 0.12476633 0.62476633 0.87523367 1.0
Ni Ni17 1 0.37523367 0.37523367 0.37523367 1.0
Ni Ni18 1 0.37523367 0.62476633 0.62476633 1.0
Ni Ni19 1 0.12476633 0.37523367 0.12476633 1.0
Au Au20 1 0.75000000 0.25000000 0.25000000 1.0
Au Au21 1 0.75000000 0.75000000 0.75000000 1.0
Au Au22 1 0.25000000 0.25000000 0.75000000 1.0
Au Au23 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.785948052739043,
3.4446763871058494,
4.825408399999999
],
[
2.09076277508366,
1.4783954910611539,
3.6213121784269986
],
[
2.09076277508366,
1.4783954910611539,
6.029504621572999
],
[
4.176318608049807,
1.4783954910611539,
4.825408399999999
],
[
4.178926258034822,
2.954947095134945,
7.238112599999999
]
] |
[
[
4.178926258034822,
0,
2.4127042000000003
],
[
1.3929754193449404,
3.9399294601799277,
2.4127042
],
[
0,
0,
4.825408399999999
]
] |
[
21,
28,
28,
28,
28,
79
] |
[
1,
1,
1
] | -0.400644
| 0
| 0
| 216
| 216
|
[
"Au",
"Ni",
"Sc"
] |
mp-760402
|
mp-760402
|
TaRhO4
|
# generated using pymatgen
data_TaRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67313795
_cell_length_b 5.67313795
_cell_length_c 5.67313795
_cell_angle_alpha 106.71815678
_cell_angle_beta 106.71815678
_cell_angle_gamma 115.12989941
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRhO4
_chemical_formula_sum 'Ta2 Rh2 O8'
_cell_volume 139.51717842
_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
Ta Ta0 1 0.26102100 0.76102100 0.50000000 1
Ta Ta1 1 0.01102100 0.01102100 0.00000000 1
Rh Rh2 1 0.74869600 0.24869600 0.50000000 1
Rh Rh3 1 0.49869600 0.49869600 0.00000000 1
O O4 1 0.43968800 0.23703700 0.20265100 1
O O5 1 0.95550500 0.75810400 0.19740100 1
O O6 1 0.00810400 0.31070300 0.30259900 1
O O7 1 0.48703700 0.78438700 0.29734900 1
O O8 1 0.00810400 0.70550500 0.69740100 1
O O9 1 0.48703700 0.18968800 0.70265100 1
O O10 1 0.56070300 0.75810400 0.80259900 1
O O11 1 0.03438700 0.23703700 0.79734900 1
|
# generated using pymatgen
data_TaRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77143600
_cell_length_b 6.77143600
_cell_length_c 6.08549800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRhO4
_chemical_formula_sum 'Ta4 Rh4 O16'
_cell_volume 279.03435645
_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
Ta Ta0 1 0.00000000 0.00000000 0.98897900 1.0
Ta Ta1 1 0.00000000 0.50000000 0.73897900 1.0
Ta Ta2 1 0.50000000 0.50000000 0.48897900 1.0
Ta Ta3 1 0.50000000 0.00000000 0.23897900 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00130400 1.0
Rh Rh5 1 0.00000000 0.50000000 0.25130400 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50130400 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75130400 1.0
O O8 1 0.00000000 0.70265100 0.51296300 1.0
O O9 1 0.00000000 0.69740100 0.99189600 1.0
O O10 1 0.80259900 0.00000000 0.24189600 1.0
O O11 1 0.29734900 0.50000000 0.26296300 1.0
O O12 1 0.19740100 0.00000000 0.24189600 1.0
O O13 1 0.20265100 0.00000000 0.76296300 1.0
O O14 1 0.50000000 0.80259900 0.49189600 1.0
O O15 1 0.50000000 0.79734900 0.01296300 1.0
O O16 1 0.50000000 0.20265100 0.01296300 1.0
O O17 1 0.50000000 0.19740100 0.49189600 1.0
O O18 1 0.30259900 0.50000000 0.74189600 1.0
O O19 1 0.79734900 0.00000000 0.76296300 1.0
O O20 1 0.69740100 0.50000000 0.74189600 1.0
O O21 1 0.70265100 0.50000000 0.26296300 1.0
O O22 1 0.00000000 0.30259900 0.99189600 1.0
O O23 1 0.00000000 0.29734900 0.51296300 1.0
|
[
[
3.296820465535596,
1.0816755580807116,
1.2405828337292533
],
[
2.4008616289153575,
4.476353201557894,
-3.2279438957138264
],
[
-0.8927932248487999,
3.4005798563399745,
1.200355074733794
],
[
1.216973806341474,
2.2690206418475807,
-1.6362139000898137
],
[
0.7511092413941829,
3.4533512518670415,
2.363941973945808
],
[
-0.48531650079687555,
1.0948785909954084,
4.085876832260221
],
[
4.504139211859399,
1.3329541234877507,
-0.3826498966907929
],
[
0.3515278047548697,
3.6676640408550436,
-0.4726213279496505
],
[
3.317472627796073,
3.1199214874878556,
1.2128161268058297
],
[
2.1390269668900466,
0.9759200338942522,
2.797229169079992
],
[
1.6597778889317283,
1.0948785909954084,
0.008204906035404651
],
[
2.9532512972043787,
3.453346725630184,
-1.671299969442545
]
] |
[
[
5.433342256950583,
0,
-1.6319577539138992
],
[
-3.0057258678105128,
4.526236857969577,
-1.6319577546194737
],
[
0,
0,
5.67313795
]
] |
[
73,
73,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.388818
| 1.0166
| 0.014041
| 109
| 109
|
[
"O",
"Rh",
"Ta"
] |
mp-13350
|
mp-13350
|
RbUAgS3
|
# generated using pymatgen
data_RbUAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72451422
_cell_length_b 7.72451422
_cell_length_c 10.53495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 149.06578606
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbUAgS3
_chemical_formula_sum 'Rb2 U2 Ag2 S6'
_cell_volume 323.13440096
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.26195000 0.73805000 0.25000000 1
Rb Rb1 1 0.73805000 0.26195000 0.75000000 1
U U2 1 0.00000000 0.00000000 0.00000000 1
U U3 1 0.00000000 0.00000000 0.50000000 1
Ag Ag4 1 0.45298200 0.54701800 0.75000000 1
Ag Ag5 1 0.54701800 0.45298200 0.25000000 1
S S6 1 0.61881500 0.38118500 0.03713400 1
S S7 1 0.38118500 0.61881500 0.96286600 1
S S8 1 0.38118500 0.61881500 0.53713400 1
S S9 1 0.94366200 0.05633800 0.25000000 1
S S10 1 0.05633800 0.94366200 0.75000000 1
S S11 1 0.61881500 0.38118500 0.46286600 1
|
# generated using pymatgen
data_RbUAgS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.12002600
_cell_length_b 14.88952200
_cell_length_c 10.53495000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbUAgS3
_chemical_formula_sum 'Rb4 U4 Ag4 S12'
_cell_volume 646.26880224
_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 0.50000000 0.23805000 0.75000000 1.0
Rb Rb1 1 0.00000000 0.26195000 0.25000000 1.0
Rb Rb2 1 0.00000000 0.73805000 0.75000000 1.0
Rb Rb3 1 0.50000000 0.76195000 0.25000000 1.0
U U4 1 0.00000000 0.00000000 0.00000000 1.0
U U5 1 0.00000000 0.00000000 0.50000000 1.0
U U6 1 0.50000000 0.50000000 0.00000000 1.0
U U7 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag8 1 0.50000000 0.04701800 0.25000000 1.0
Ag Ag9 1 0.00000000 0.45298200 0.75000000 1.0
Ag Ag10 1 0.00000000 0.54701800 0.25000000 1.0
Ag Ag11 1 0.50000000 0.95298200 0.75000000 1.0
S S12 1 0.00000000 0.38118500 0.96286600 1.0
S S13 1 0.50000000 0.11881500 0.03713400 1.0
S S14 1 0.50000000 0.11881500 0.46286600 1.0
S S15 1 0.00000000 0.05633800 0.75000000 1.0
S S16 1 0.50000000 0.44366200 0.25000000 1.0
S S17 1 0.00000000 0.38118500 0.53713400 1.0
S S18 1 0.50000000 0.88118500 0.96286600 1.0
S S19 1 0.00000000 0.61881500 0.03713400 1.0
S S20 1 0.00000000 0.61881500 0.46286600 1.0
S S21 1 0.50000000 0.55633800 0.75000000 1.0
S S22 1 0.00000000 0.94366200 0.25000000 1.0
S S23 1 0.50000000 0.88118500 0.53713400 1.0
|
[
[
2.060013000542389,
3.544450712914018,
7.9012125000000015
],
[
-9.80666968210592e-16,
3.900310288795744,
2.6337375000000005
],
[
0,
0,
0
],
[
0,
0,
5.267475
],
[
2.0600130005423893,
0.7000755455567794,
2.633737500000001
],
[
-1.4934806422911142e-15,
6.744685456152983,
7.9012125000000015
],
[
-1.1900721160131266e-15,
5.675662444873471,
10.1437451667
],
[
2.06001300054239,
1.7690985568362911,
0.39120483330000083
],
[
2.06001300054239,
1.7690985568362911,
4.876270166700001
],
[
4.235483863908381e-16,
0.8388458906286483,
7.901212500000001
],
[
2.0600130005423876,
6.605915111081114,
2.6337375000000014
],
[
-1.1900721160131266e-15,
5.675662444873471,
5.658679833300001
]
] |
[
[
4.12002600108478,
0,
1.1671083784233438e-15
],
[
-2.060013000542392,
7.444761001709763,
4.729900807245608e-16
],
[
0,
0,
10.53495
]
] |
[
37,
37,
92,
92,
47,
47,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.37117
| 0
| 0
| 63
| 63
|
[
"Ag",
"Rb",
"S",
"U"
] |
mp-1114570
|
mp-1114570
|
Rb2LiNdBr6
|
# generated using pymatgen
data_Rb2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96427803
_cell_length_b 7.96427803
_cell_length_c 7.96427803
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiNdBr6
_chemical_formula_sum 'Rb2 Li1 Nd1 Br6'
_cell_volume 357.21051928
_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74428400 0.25571600 0.25571600 1
Br Br5 1 0.25571600 0.25571600 0.74428400 1
Br Br6 1 0.25571600 0.74428400 0.74428400 1
Br Br7 1 0.25571600 0.74428400 0.25571600 1
Br Br8 1 0.74428400 0.25571600 0.74428400 1
Br Br9 1 0.74428400 0.74428400 0.25571600 1
|
# generated using pymatgen
data_Rb2LiNdBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.26319000
_cell_length_b 11.26319000
_cell_length_c 11.26319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiNdBr6
_chemical_formula_sum 'Rb8 Li4 Nd4 Br24'
_cell_volume 1428.84207884
_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
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
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25571600 0.00000000 1.0
Br Br17 1 0.75571600 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74428400 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75571600 1.0
Br Br20 1 0.00000000 0.50000000 0.24428400 1.0
Br Br21 1 0.74428400 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75571600 0.50000000 1.0
Br Br23 1 0.75571600 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24428400 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25571600 1.0
Br Br26 1 0.00000000 0.00000000 0.74428400 1.0
Br Br27 1 0.74428400 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25571600 0.50000000 1.0
Br Br29 1 0.25571600 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74428400 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25571600 1.0
Br Br32 1 0.50000000 0.50000000 0.74428400 1.0
Br Br33 1 0.24428400 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75571600 0.00000000 1.0
Br Br35 1 0.25571600 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24428400 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75571600 1.0
Br Br38 1 0.50000000 0.00000000 0.24428400 1.0
Br Br39 1 0.24428400 0.50000000 0.00000000 1.0
|
[
[
2.299089032260761,
1.6257014452632017,
3.9821390149999987
],
[
6.897267096782283,
4.877104335789603,
11.946417045
],
[
4.598178064521522,
3.251402890526403,
7.96427803
],
[
0,
0,
0
],
[
3.4749167342079454,
4.839934297945105,
6.018732335719481
],
[
2.3516554038943718,
1.6628714831076992,
7.96427803
],
[
5.721439394835096,
1.6628714831076985,
9.90982372428052
],
[
3.4749167342079454,
4.839934297945105,
9.90982372428052
],
[
5.721439394835096,
1.6628714831076998,
6.018732335719481
],
[
6.844700725148672,
4.839934297945105,
7.96427803
]
] |
[
[
6.897267096782283,
0,
3.982139015000001
],
[
2.299089032260761,
6.502805781052804,
3.9821390150000004
],
[
0,
0,
7.964278029999999
]
] |
[
37,
37,
3,
60,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.105001
| 4.0517
| 0.033354
| 225
| 225
|
[
"Br",
"Li",
"Nd",
"Rb"
] |
mp-607
|
mp-607
|
CeRu2
|
# generated using pymatgen
data_CeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35903077
_cell_length_b 5.35903077
_cell_length_c 5.35903077
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeRu2
_chemical_formula_sum 'Ce2 Ru4'
_cell_volume 108.82877853
_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
Ce Ce0 1 0.75000000 0.75000000 0.75000000 1
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Ru Ru2 1 0.12500000 0.12500000 0.62500000 1
Ru Ru3 1 0.12500000 0.62500000 0.12500000 1
Ru Ru4 1 0.12500000 0.12500000 0.12500000 1
Ru Ru5 1 0.62500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_CeRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57881400
_cell_length_b 7.57881400
_cell_length_c 7.57881400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeRu2
_chemical_formula_sum 'Ce8 Ru16'
_cell_volume 435.31511344
_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
Ce Ce0 1 0.25000000 0.25000000 0.25000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce2 1 0.25000000 0.75000000 0.75000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce4 1 0.75000000 0.25000000 0.75000000 1.0
Ce Ce5 1 0.00000000 0.50000000 0.50000000 1.0
Ce Ce6 1 0.75000000 0.75000000 0.25000000 1.0
Ce Ce7 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru8 1 0.12500000 0.37500000 0.87500000 1.0
Ru Ru9 1 0.37500000 0.37500000 0.62500000 1.0
Ru Ru10 1 0.12500000 0.12500000 0.62500000 1.0
Ru Ru11 1 0.37500000 0.12500000 0.87500000 1.0
Ru Ru12 1 0.12500000 0.87500000 0.37500000 1.0
Ru Ru13 1 0.37500000 0.87500000 0.12500000 1.0
Ru Ru14 1 0.12500000 0.62500000 0.12500000 1.0
Ru Ru15 1 0.37500000 0.62500000 0.37500000 1.0
Ru Ru16 1 0.62500000 0.37500000 0.37500000 1.0
Ru Ru17 1 0.87500000 0.37500000 0.12500000 1.0
Ru Ru18 1 0.62500000 0.12500000 0.12500000 1.0
Ru Ru19 1 0.87500000 0.12500000 0.37500000 1.0
Ru Ru20 1 0.62500000 0.87500000 0.87500000 1.0
Ru Ru21 1 0.87500000 0.87500000 0.62500000 1.0
Ru Ru22 1 0.62500000 0.62500000 0.62500000 1.0
Ru Ru23 1 0.87500000 0.62500000 0.87500000 1.0
|
[
[
1.5470189288274927,
1.0939075751978675,
2.679515384999997
],
[
3.094037857654987,
2.1878151503957395,
5.359030769999999
],
[
4.641056786482482,
1.640861362796805,
8.038546155
],
[
5.414566250896228,
3.8286765131925438,
9.378303847499998
],
[
3.0940378576549867,
3.828676513192545,
8.038546155
],
[
5.414566250896228,
3.828676513192544,
6.698788462499999
]
] |
[
[
4.641056786482482,
0,
2.6795153849999997
],
[
1.547018928827493,
4.37563030079148,
2.6795153849999997
],
[
0,
0,
5.35903077
]
] |
[
58,
58,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.2834
| 0
| 0
| 227
| 227
|
[
"Ce",
"Ru"
] |
mp-773064
|
mp-773064
|
VRhO4
|
# generated using pymatgen
data_VRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50387972
_cell_length_b 5.50387972
_cell_length_c 5.50387972
_cell_angle_alpha 106.68346109
_cell_angle_beta 106.68346109
_cell_angle_gamma 115.20333459
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRhO4
_chemical_formula_sum 'V2 Rh2 O8'
_cell_volume 127.37366889
_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 0.25893400 0.75893400 0.50000000 1
V V1 1 0.00893400 0.00893400 0.00000000 1
Rh Rh2 1 0.74661900 0.24661900 0.50000000 1
Rh Rh3 1 0.49661900 0.49661900 0.00000000 1
O O4 1 0.95918300 0.76695600 0.19222700 1
O O5 1 0.42982100 0.23026800 0.19955300 1
O O6 1 0.01695600 0.32472800 0.30777300 1
O O7 1 0.48026800 0.78071500 0.30044700 1
O O8 1 0.01695600 0.70918300 0.69222700 1
O O9 1 0.48026800 0.17982100 0.69955300 1
O O10 1 0.57472800 0.76695600 0.80777300 1
O O11 1 0.03071500 0.23026800 0.80044700 1
|
# generated using pymatgen
data_VRhO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57208400
_cell_length_b 6.57208400
_cell_length_c 5.89798200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VRhO4
_chemical_formula_sum 'V4 Rh4 O16'
_cell_volume 254.74733779
_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
V V0 1 0.00000000 0.00000000 0.99106600 1.0
V V1 1 0.00000000 0.50000000 0.74106600 1.0
V V2 1 0.50000000 0.50000000 0.49106600 1.0
V V3 1 0.50000000 0.00000000 0.24106600 1.0
Rh Rh4 1 0.50000000 0.50000000 0.00338100 1.0
Rh Rh5 1 0.00000000 0.50000000 0.25338100 1.0
Rh Rh6 1 0.00000000 0.00000000 0.50338100 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75338100 1.0
O O8 1 0.00000000 0.69222700 0.98304400 1.0
O O9 1 0.00000000 0.69955300 0.51973200 1.0
O O10 1 0.80777300 0.00000000 0.23304400 1.0
O O11 1 0.30044700 0.50000000 0.26973200 1.0
O O12 1 0.19222700 0.00000000 0.23304400 1.0
O O13 1 0.19955300 0.00000000 0.76973200 1.0
O O14 1 0.50000000 0.80777300 0.48304400 1.0
O O15 1 0.50000000 0.80044700 0.01973200 1.0
O O16 1 0.50000000 0.19222700 0.48304400 1.0
O O17 1 0.50000000 0.19955300 0.01973200 1.0
O O18 1 0.30777300 0.50000000 0.73304400 1.0
O O19 1 0.80044700 0.00000000 0.76973200 1.0
O O20 1 0.69222700 0.50000000 0.73304400 1.0
O O21 1 0.69955300 0.50000000 0.26973200 1.0
O O22 1 0.00000000 0.30777300 0.98304400 1.0
O O23 1 0.00000000 0.30044700 0.51973200 1.0
|
[
[
3.20306749014436,
1.0581692284605053,
1.2000967176861643
],
[
2.3309140323398987,
4.350325407039729,
-3.131919081713468
],
[
-0.8642015955235014,
3.306997218632259,
1.1611794470988315
],
[
1.1839149325204286,
2.209611825772518,
-1.590760412799962
],
[
-0.4653561692937504,
1.0229563259744223,
4.013164256212444
],
[
0.7582702583661366,
3.378770612866857,
2.2884028782931543
],
[
4.333536612334851,
1.2765533111811653,
-0.3188570467866766
],
[
0.3449849204052087,
3.6002098165212386,
-0.4635369817272675
],
[
3.2108271351954936,
2.9641301264871616,
1.1896705157210674
],
[
2.099757633281591,
0.9625606234929934,
2.6825525893934694
],
[
1.5615630721834377,
1.022960715515993,
0.017808938723947308
],
[
2.862435365560131,
3.3787706128668575,
-1.6494632099253792
]
] |
[
[
5.272196126327328,
0,
-1.5800759390960133
],
[
-2.9202699858483903,
4.389541571438965,
-1.5800759395008388
],
[
0,
0,
5.50387972
]
] |
[
23,
23,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.805834
| 0.2372
| 0.043781
| 109
| 109
|
[
"O",
"Rh",
"V"
] |
mp-1094626
|
mp-1094626
|
Mg5Ga
|
# generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.36227928
_cell_length_b 8.36227928
_cell_length_c 5.05287700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 158.45599305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg5 Ga1'
_cell_volume 129.75059305
_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 0.00032900 0.99967100 0.50000000 1
Mg Mg1 1 0.33193100 0.66806900 0.50000000 1
Mg Mg2 1 0.66783700 0.33216300 0.50000000 1
Mg Mg3 1 0.11326700 0.88673300 0.00000000 1
Mg Mg4 1 0.44253200 0.55746800 0.00000000 1
Ga Ga5 1 0.77743700 0.22256300 0.00000000 1
|
# generated using pymatgen
data_Mg5Ga
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12584200
_cell_length_b 16.42984999
_cell_length_c 5.05287700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Ga
_chemical_formula_sum 'Mg10 Ga2'
_cell_volume 259.50118595
_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 0.00000000 0.99967100 0.50000000 1.0
Mg Mg1 1 0.00000000 0.66806900 0.50000000 1.0
Mg Mg2 1 0.50000000 0.83216300 0.50000000 1.0
Mg Mg3 1 0.00000000 0.88673300 0.00000000 1.0
Mg Mg4 1 0.00000000 0.55746800 0.00000000 1.0
Mg Mg5 1 0.50000000 0.49967100 0.50000000 1.0
Mg Mg6 1 0.50000000 0.16806900 0.50000000 1.0
Mg Mg7 1 0.00000000 0.33216300 0.50000000 1.0
Mg Mg8 1 0.50000000 0.38673300 0.00000000 1.0
Mg Mg9 1 0.50000000 0.05746800 0.00000000 1.0
Ga Ga10 1 0.50000000 0.72256300 0.00000000 1.0
Ga Ga11 1 0.00000000 0.22256300 0.00000000 1.0
|
[
[
0.0010102802310362128,
2.5264385,
0.005310170076041154
],
[
1.0192806302978146,
2.5264385,
5.357477396687619
],
[
2.050767533903738,
2.5264385,
2.4168333433213225
],
[
0.34781583868919397,
5.052877,
1.8281672766045252
],
[
1.3589098212789787,
5.052877,
7.14261454130818
],
[
2.387322893543665,
5.052877,
4.185814013029674
]
] |
[
[
3.0707605806562643,
0,
-0.5842239823690482
],
[
8.125645949730133e-16,
5.052877,
3.0939948222676403e-16
],
[
0,
0,
8.36227928
]
] |
[
12,
12,
12,
12,
12,
31
] |
[
1,
1,
1
] | -0.027179
| 0
| 0.059045
| 38
| 38
|
[
"Ga",
"Mg"
] |
mp-1282272
|
mp-1282272
|
MnOF
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24109602
_cell_length_b 3.81699363
_cell_length_c 13.27155509
_cell_angle_alpha 90.07185256
_cell_angle_beta 89.98901131
_cell_angle_gamma 90.00048068
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 164.18549925
_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 0.81382900 0.25072200 0.57226400 1
Mn Mn1 1 0.31400500 0.74924400 0.92770000 1
Mn Mn2 1 0.68623000 0.24989000 0.07196600 1
Mn Mn3 1 0.18596000 0.75013800 0.42806200 1
O O4 1 0.21356400 0.25028400 0.46203300 1
O O5 1 0.28648100 0.24938500 0.96151400 1
O O6 1 0.71369700 0.74973500 0.03795900 1
O O7 1 0.78623800 0.75057900 0.53849200 1
F F8 1 0.13704900 0.25024700 0.16315100 1
F F9 1 0.36274800 0.25108600 0.66370600 1
F F10 1 0.63709100 0.74979500 0.33683300 1
F F11 1 0.86310800 0.74889800 0.83632100 1
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24109602
_cell_length_b 3.81699363
_cell_length_c 13.27155509
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 164.18563118
_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 0.81379950 0.75000000 0.42771800 1.0
Mn Mn1 1 0.31379950 0.25000000 0.07228200 1.0
Mn Mn2 1 0.68620050 0.75000000 0.92771800 1.0
Mn Mn3 1 0.18620050 0.25000000 0.57228200 1.0
O O4 1 0.21353450 0.75000000 0.53794900 1.0
O O5 1 0.28646550 0.75000000 0.03794900 1.0
O O6 1 0.71353450 0.25000000 0.96205100 1.0
O O7 1 0.78646550 0.25000000 0.46205100 1.0
F F8 1 0.13701950 0.75000000 0.83683100 1.0
F F9 1 0.36298050 0.75000000 0.33683100 1.0
F F10 1 0.63701950 0.25000000 0.66316900 1.0
F F11 1 0.86298050 0.25000000 0.16316900 1.0
|
[
[
0.6034058746062073,
0.9570035243404099,
5.678037757039002
],
[
2.2233989281541104,
2.8598573264049665,
0.9635462968793109
],
[
1.016966452177314,
0.9538277881375588,
12.3178455591796
],
[
2.638405088209793,
2.8632697160267804,
7.5946034118308745
],
[
2.5489223276468485,
0.9553316824451588,
7.141345577881295
],
[
2.312591305540104,
0.9519002078702032,
0.5124063410395977
],
[
0.9279588168256003,
2.8617314688035242,
12.771546893568697
],
[
0.6928465010149804,
2.8649530088939166,
6.128654557805049
],
[
2.796914783905337,
0.955190453791907,
11.10802189136245
],
[
2.0654026928375595,
0.9583929089291572,
4.464742353524293
],
[
1.1762462158336144,
2.86196048824123,
8.805072043552908
],
[
0.4437034022531464,
2.858536647647531,
2.1759447475234626
]
] |
[
[
3.2410959603914606,
0,
0.0006216059805515615
],
[
0.000031104427089586914,
3.816990628426743,
0.0047867520830111145
],
[
0,
0,
13.27155509
]
] |
[
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.326784
| 1.2908
| 0.060293
| 62
| 62
|
[
"F",
"Mn",
"O"
] |
mp-5167
|
mp-5167
|
Sm(NiGe)2
|
# generated using pymatgen
data_Sm(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71622864
_cell_length_b 5.71622864
_cell_length_c 5.71622864
_cell_angle_alpha 137.81633137
_cell_angle_beta 137.81633137
_cell_angle_gamma 61.18441228
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(NiGe)2
_chemical_formula_sum 'Sm1 Ni2 Ge2'
_cell_volume 83.28621614
_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 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.63045300 0.63045300 0.00000000 1
Ge Ge4 1 0.36954700 0.36954700 0.00000000 1
|
# generated using pymatgen
data_Sm(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11412800
_cell_length_b 4.11412800
_cell_length_c 9.84118799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm(NiGe)2
_chemical_formula_sum 'Sm2 Ni4 Ge4'
_cell_volume 166.57243191
_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
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.86954700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.63045300 1.0
Ge Ge8 1 0.00000000 0.00000000 0.36954700 1.0
Ge Ge9 1 0.50000000 0.50000000 0.13045300 1.0
|
[
[
0,
0,
0
],
[
0.5313415776183026,
2.8468403368958093,
1.3775884136553256
],
[
2.736114724594658,
0.9489467789652695,
1.3775884135098766
],
[
2.0599776280990687,
2.393065374555964,
-0.37540564900929635
],
[
1.2074786741138932,
1.4027217413051136,
3.1305824761745
]
] |
[
[
3.838501298082837,
0,
-1.4805259065628482
],
[
-0.5710449958698754,
3.7957871158610788,
-1.48052590627195
],
[
0,
0,
5.716228640000001
]
] |
[
62,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.697672
| 0
| 0
| 139
| 139
|
[
"Sm",
"Ni",
"Ge"
] |
mp-15216
|
mp-15216
|
K2TaAgS4
|
# generated using pymatgen
data_K2TaAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.38673219
_cell_length_b 11.93301532
_cell_length_c 7.39871058
_cell_angle_alpha 84.17101440
_cell_angle_beta 62.47348970
_cell_angle_gamma 33.35549590
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaAgS4
_chemical_formula_sum 'K4 Ta2 Ag2 S8'
_cell_volume 468.03869828
_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 0.43028300 0.43028300 0.06971700 1
K K1 1 0.81971700 0.81971700 0.18028300 1
K K2 1 0.06971700 0.06971700 0.43028300 1
K K3 1 0.18028300 0.18028300 0.81971700 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
Ta Ta5 1 0.25000000 0.25000000 0.25000000 1
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1
Ag Ag7 1 0.75000000 0.75000000 0.75000000 1
S S8 1 0.74349500 0.37204900 0.05306200 1
S S9 1 0.83139400 0.05306200 0.37204900 1
S S10 1 0.05306200 0.83139400 0.74349500 1
S S11 1 0.37204900 0.74349500 0.83139400 1
S S12 1 0.50650500 0.87795100 0.19693800 1
S S13 1 0.87795100 0.50650500 0.41860600 1
S S14 1 0.19693800 0.41860600 0.50650500 1
S S15 1 0.41860600 0.19693800 0.87795100 1
|
# generated using pymatgen
data_K2TaAgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98885200
_cell_length_b 13.53134600
_cell_length_c 23.10240399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2TaAgS4
_chemical_formula_sum 'K16 Ta8 Ag8 S32'
_cell_volume 1872.15479282
_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
K K0 1 0.25000000 0.25000000 0.06971700 1.0
K K1 1 0.00000000 0.00000000 0.18028300 1.0
K K2 1 0.25000000 0.25000000 0.43028300 1.0
K K3 1 0.50000000 0.00000000 0.31971700 1.0
K K4 1 0.25000000 0.75000000 0.56971700 1.0
K K5 1 0.00000000 0.50000000 0.68028300 1.0
K K6 1 0.25000000 0.75000000 0.93028300 1.0
K K7 1 0.50000000 0.50000000 0.81971700 1.0
K K8 1 0.75000000 0.25000000 0.56971700 1.0
K K9 1 0.50000000 0.00000000 0.68028300 1.0
K K10 1 0.75000000 0.25000000 0.93028300 1.0
K K11 1 0.00000000 0.00000000 0.81971700 1.0
K K12 1 0.75000000 0.75000000 0.06971700 1.0
K K13 1 0.50000000 0.50000000 0.18028300 1.0
K K14 1 0.75000000 0.75000000 0.43028300 1.0
K K15 1 0.00000000 0.50000000 0.31971700 1.0
Ta Ta16 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta17 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta18 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta19 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta20 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta21 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta22 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta23 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag24 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag25 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag26 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag27 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag28 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag29 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag30 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag31 1 0.25000000 0.75000000 0.25000000 1.0
S S32 1 0.71255550 0.10172150 0.44222800 1.0
S S33 1 0.71255550 0.39827850 0.05777200 1.0
S S34 1 0.78744450 0.10172150 0.05777200 1.0
S S35 1 0.78744450 0.39827850 0.44222800 1.0
S S36 1 0.03744450 0.14827850 0.30777200 1.0
S S37 1 0.46255550 0.35172150 0.30777200 1.0
S S38 1 0.46255550 0.14827850 0.19222800 1.0
S S39 1 0.03744450 0.35172150 0.19222800 1.0
S S40 1 0.71255550 0.60172150 0.94222800 1.0
S S41 1 0.71255550 0.89827850 0.55777200 1.0
S S42 1 0.78744450 0.60172150 0.55777200 1.0
S S43 1 0.78744450 0.89827850 0.94222800 1.0
S S44 1 0.03744450 0.64827850 0.80777200 1.0
S S45 1 0.46255550 0.85172150 0.80777200 1.0
S S46 1 0.46255550 0.64827850 0.69222800 1.0
S S47 1 0.03744450 0.85172150 0.69222800 1.0
S S48 1 0.21255550 0.10172150 0.94222800 1.0
S S49 1 0.21255550 0.39827850 0.55777200 1.0
S S50 1 0.28744450 0.10172150 0.55777200 1.0
S S51 1 0.28744450 0.39827850 0.94222800 1.0
S S52 1 0.53744450 0.14827850 0.80777200 1.0
S S53 1 0.96255550 0.35172150 0.80777200 1.0
S S54 1 0.96255550 0.14827850 0.69222800 1.0
S S55 1 0.53744450 0.35172150 0.69222800 1.0
S S56 1 0.21255550 0.60172150 0.44222800 1.0
S S57 1 0.21255550 0.89827850 0.05777200 1.0
S S58 1 0.28744450 0.60172150 0.05777200 1.0
S S59 1 0.28744450 0.89827850 0.44222800 1.0
S S60 1 0.53744450 0.64827850 0.30777200 1.0
S S61 1 0.96255550 0.85172150 0.30777200 1.0
S S62 1 0.96255550 0.64827850 0.19222800 1.0
S S63 1 0.53744450 0.85172150 0.19222800 1.0
|
[
[
6.842372485369346,
3.38283650001764,
3.4376209640682265
],
[
4.752088311650833,
1.5022811883447846e-15,
5.534526710457673
],
[
4.752088309027151,
3.382836500017639,
11.501034370949748
],
[
1.045142088171097,
7.511405941723923e-16,
7.9013086190405355
],
[
0,
0,
0
],
[
5.797230397198248,
3.382836500017639,
7.4693276675089875
],
[
2.8986151999109655,
7.511405941723923e-16,
0.7514100035084565
],
[
2.8986151972872816,
3.382836500017642,
6.717917664000531
],
[
1.567150799840324,
1.376428812146178,
10.9604805752028
],
[
3.7959308073219775,
5.389244187889102,
2.362810065292775
],
[
4.230079597846527,
1.376428812146179,
2.475354753686244
],
[
7.798529983962232,
5.389244187889102,
12.57584526883722
],
[
4.230079597357926,
2.006407687871464,
8.441862414787487
],
[
6.694546007721547,
4.7592653121638175,
9.080727730181286
],
[
1.5671507993517204,
2.006407687871464,
4.993972913822745
],
[
4.899914784539871,
4.759265312163817,
5.8579276042275215
]
] |
[
[
5.79723039982193,
0,
1.5028200070169129
],
[
2.898615194663601,
6.765673000035278,
0.7514100020113103
],
[
0,
0,
11.933015322481296
]
] |
[
19,
19,
19,
19,
73,
73,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.284662
| 2.5158
| 0
| 70
| 70
|
[
"Ag",
"K",
"S",
"Ta"
] |
mp-1212441
|
mp-1212441
|
Hf3Ni3Sb4
|
# generated using pymatgen
data_Hf3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86748226
_cell_length_b 7.86748226
_cell_length_c 7.86748226
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Ni3Sb4
_chemical_formula_sum 'Hf6 Ni6 Sb8'
_cell_volume 374.87409128
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.62500000 0.37500000 0.25000000 1
Hf Hf1 1 0.87500000 0.12500000 0.75000000 1
Hf Hf2 1 0.37500000 0.25000000 0.62500000 1
Hf Hf3 1 0.12500000 0.75000000 0.87500000 1
Hf Hf4 1 0.25000000 0.62500000 0.37500000 1
Hf Hf5 1 0.75000000 0.87500000 0.12500000 1
Ni Ni6 1 0.12500000 0.87500000 0.25000000 1
Ni Ni7 1 0.37500000 0.62500000 0.75000000 1
Ni Ni8 1 0.87500000 0.25000000 0.12500000 1
Ni Ni9 1 0.62500000 0.75000000 0.37500000 1
Ni Ni10 1 0.25000000 0.12500000 0.87500000 1
Ni Ni11 1 0.75000000 0.37500000 0.62500000 1
Sb Sb12 1 0.16655800 0.16655800 0.16655800 1
Sb Sb13 1 0.33344200 0.50000000 0.00000000 1
Sb Sb14 1 0.00000000 0.33344200 0.50000000 1
Sb Sb15 1 0.66655800 0.66655800 0.66655800 1
Sb Sb16 1 0.50000000 0.00000000 0.33344200 1
Sb Sb17 1 0.83344200 0.50000000 0.00000000 1
Sb Sb18 1 0.50000000 0.00000000 0.83344200 1
Sb Sb19 1 0.00000000 0.83344200 0.50000000 1
|
# generated using pymatgen
data_Hf3Ni3Sb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.08458600
_cell_length_b 9.08458600
_cell_length_c 9.08458600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Ni3Sb4
_chemical_formula_sum 'Hf12 Ni12 Sb16'
_cell_volume 749.74818301
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.25000000 0.37500000 0.00000000 1.0
Hf Hf1 1 0.75000000 0.12500000 0.00000000 1.0
Hf Hf2 1 0.37500000 0.00000000 0.25000000 1.0
Hf Hf3 1 0.12500000 0.00000000 0.75000000 1.0
Hf Hf4 1 0.00000000 0.25000000 0.37500000 1.0
Hf Hf5 1 0.00000000 0.75000000 0.12500000 1.0
Hf Hf6 1 0.75000000 0.87500000 0.50000000 1.0
Hf Hf7 1 0.25000000 0.62500000 0.50000000 1.0
Hf Hf8 1 0.87500000 0.50000000 0.75000000 1.0
Hf Hf9 1 0.62500000 0.50000000 0.25000000 1.0
Hf Hf10 1 0.50000000 0.75000000 0.87500000 1.0
Hf Hf11 1 0.50000000 0.25000000 0.62500000 1.0
Ni Ni12 1 0.75000000 0.37500000 0.50000000 1.0
Ni Ni13 1 0.25000000 0.12500000 0.50000000 1.0
Ni Ni14 1 0.37500000 0.50000000 0.75000000 1.0
Ni Ni15 1 0.12500000 0.50000000 0.25000000 1.0
Ni Ni16 1 0.50000000 0.75000000 0.37500000 1.0
Ni Ni17 1 0.50000000 0.25000000 0.12500000 1.0
Ni Ni18 1 0.25000000 0.87500000 0.00000000 1.0
Ni Ni19 1 0.75000000 0.62500000 0.00000000 1.0
Ni Ni20 1 0.87500000 0.00000000 0.25000000 1.0
Ni Ni21 1 0.62500000 0.00000000 0.75000000 1.0
Ni Ni22 1 0.00000000 0.25000000 0.87500000 1.0
Ni Ni23 1 0.00000000 0.75000000 0.62500000 1.0
Sb Sb24 1 0.08327900 0.08327900 0.08327900 1.0
Sb Sb25 1 0.91672100 0.41672100 0.08327900 1.0
Sb Sb26 1 0.08327900 0.91672100 0.41672100 1.0
Sb Sb27 1 0.33327900 0.33327900 0.33327900 1.0
Sb Sb28 1 0.41672100 0.08327900 0.91672100 1.0
Sb Sb29 1 0.16672100 0.66672100 0.83327900 1.0
Sb Sb30 1 0.66672100 0.83327900 0.16672100 1.0
Sb Sb31 1 0.83327900 0.16672100 0.66672100 1.0
Sb Sb32 1 0.58327900 0.58327900 0.58327900 1.0
Sb Sb33 1 0.41672100 0.91672100 0.58327900 1.0
Sb Sb34 1 0.58327900 0.41672100 0.91672100 1.0
Sb Sb35 1 0.83327900 0.83327900 0.83327900 1.0
Sb Sb36 1 0.91672100 0.58327900 0.41672100 1.0
Sb Sb37 1 0.66672100 0.16672100 0.33327900 1.0
Sb Sb38 1 0.16672100 0.33327900 0.66672100 1.0
Sb Sb39 1 0.33327900 0.66672100 0.16672100 1.0
|
[
[
5.09955421982414,
0.8029715457026915,
0.6556235208672877
],
[
0.463595838165831,
2.4089146371080754,
-0.6556235217393385
],
[
0.46359583816583094,
4.014857728513458,
3.2781176082606622
],
[
-2.317979190829154,
5.620800819918841,
-0.6556235213033126
],
[
3.708766705326646,
1.6059430914053827,
4.5893646510853
],
[
3.7087667053266467,
4.817829274216149,
0.6556235210852998
],
[
3.245170867160816,
4.014857728513458,
3.2781176078246377
],
[
-1.3907875144974924,
5.620800819918841,
1.9668705652180116
],
[
6.026745896155801,
0.8029715457026915,
3.278117607388613
],
[
3.245170867160815,
2.408914637108075,
-0.6556235221753621
],
[
-2.220446049250313e-16,
1.6059430914053832,
1.9668705649999998
],
[
-4.440892098500626e-16,
4.81782927421615,
-1.9668705650000002
],
[
2.4733171755150547,
6.423772365621533,
-4.808190803634011
],
[
-1.8543833526633233,
3.211886182810766,
1.3121019766962698
],
[
0.6177247649057949,
5.353841687948342,
0.43679736999019525
],
[
-1.2354495298115915,
6.423772365621532,
-3.4969437597193105
],
[
2.4721081175691184,
4.281816860483957,
-2.1856967169671546
],
[
5.5631500579899695,
3.2118861828107654,
2.6233490188668704
],
[
0.6177247649057959,
1.0699306776731918,
4.370538499990196
],
[
2.472108117569119,
2.1419555051375743,
1.7480444130328459
]
] |
[
[
7.417533410653293,
0,
-2.6224940878293994
],
[
-3.7087667053266475,
6.423772365621533,
-2.6224940860853008
],
[
0,
0,
7.86748226
]
] |
[
72,
72,
72,
72,
72,
72,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.643634
| 0.742
| 0
| 220
| 220
|
[
"Hf",
"Ni",
"Sb"
] |
mp-862680
|
mp-862680
|
DyMgAg2
|
# generated using pymatgen
data_DyMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96115027
_cell_length_b 4.96115027
_cell_length_c 4.96115027
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgAg2
_chemical_formula_sum 'Dy1 Mg1 Ag2'
_cell_volume 86.34399680
_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 0.50000000 0.50000000 0.50000000 1
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Ag Ag2 1 0.25000000 0.25000000 0.25000000 1
Ag Ag3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_DyMgAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.01612600
_cell_length_b 7.01612600
_cell_length_c 7.01612600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMgAg2
_chemical_formula_sum 'Dy4 Mg4 Ag8'
_cell_volume 345.37598673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.864321443874684,
2.025381116461831,
4.961150269999998
],
[
0,
0,
0
],
[
4.2964821658120265,
3.0380716746927474,
7.441725404999999
],
[
1.432160721937342,
1.0126905582309156,
2.4805751349999996
]
] |
[
[
4.296482165812027,
0,
2.4805751349999996
],
[
1.4321607219373411,
4.050762232923664,
2.480575135
],
[
0,
0,
4.961150269999999
]
] |
[
66,
12,
47,
47
] |
[
1,
1,
1
] | -0.313769
| 0
| 0
| 225
| 225
|
[
"Dy",
"Mg",
"Ag"
] |
mp-1023508
|
mp-1023508
|
CaMg15
|
# generated using pymatgen
data_CaMg15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53872615
_cell_length_b 6.53872615
_cell_length_c 10.36562700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000154
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg15
_chemical_formula_sum 'Ca1 Mg15'
_cell_volume 383.80665432
_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 0.66666700 0.33333300 0.00000000 1
Mg Mg1 1 0.66666700 0.33333300 0.50000000 1
Mg Mg2 1 0.16969000 0.33938000 0.00000000 1
Mg Mg3 1 0.16639400 0.33278800 0.50000000 1
Mg Mg4 1 0.16969000 0.83031000 0.00000000 1
Mg Mg5 1 0.16639400 0.83360600 0.50000000 1
Mg Mg6 1 0.66062000 0.83031000 0.00000000 1
Mg Mg7 1 0.66721200 0.83360600 0.50000000 1
Mg Mg8 1 0.00325900 0.50162900 0.25508100 1
Mg Mg9 1 0.00325900 0.50162900 0.74491900 1
Mg Mg10 1 0.49837100 0.50162900 0.25508100 1
Mg Mg11 1 0.49837100 0.50162900 0.74491900 1
Mg Mg12 1 0.49837100 0.99674100 0.25508100 1
Mg Mg13 1 0.49837100 0.99674100 0.74491900 1
Mg Mg14 1 0.00000000 0.00000000 0.24784100 1
Mg Mg15 1 0.00000000 0.00000000 0.75215900 1
|
# generated using pymatgen
data_CaMg15
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53872615
_cell_length_b 6.53872615
_cell_length_c 10.36562700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaMg15
_chemical_formula_sum 'Ca1 Mg15'
_cell_volume 383.80666003
_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 0.66666667 0.33333333 0.00000000 1.0
Mg Mg1 1 0.66666667 0.33333333 0.50000000 1.0
Mg Mg2 1 0.16969000 0.33938000 0.00000000 1.0
Mg Mg3 1 0.16639400 0.33278800 0.50000000 1.0
Mg Mg4 1 0.16969000 0.83031000 0.00000000 1.0
Mg Mg5 1 0.16639400 0.83360600 0.50000000 1.0
Mg Mg6 1 0.66062000 0.83031000 0.00000000 1.0
Mg Mg7 1 0.66721200 0.83360600 0.50000000 1.0
Mg Mg8 1 0.00325900 0.50162950 0.25508100 1.0
Mg Mg9 1 0.00325900 0.50162950 0.74491900 1.0
Mg Mg10 1 0.49837050 0.50162950 0.25508100 1.0
Mg Mg11 1 0.49837050 0.50162950 0.74491900 1.0
Mg Mg12 1 0.49837050 0.99674100 0.25508100 1.0
Mg Mg13 1 0.49837050 0.99674100 0.74491900 1.0
Mg Mg14 1 0.00000000 0.00000000 0.24784100 1.0
Mg Mg15 1 0.00000000 0.00000000 0.75215900 1.0
|
[
[
1.090286157734526e-15,
3.7751353321511347,
10.365627
],
[
1.090286157734526e-15,
3.7751353321511347,
5.182813500000001
],
[
4.87439137594809,
0.9609040717690892,
10.365627000000002
],
[
4.906718837281201,
0.9422398026869337,
5.182813500000002
],
[
3.269362998898734,
3.7408948546885243,
1.802458600970993e-15
],
[
3.269362998898735,
3.7782233928528344,
5.182813500000002
],
[
1.664334621849379,
0.9609040717690892,
10.365627
],
[
1.632007160516268,
0.9422398026869339,
5.182813500000001
],
[
4.888063852009485,
2.8221212932262416,
7.721552499213002
],
[
4.888063852009485,
2.8221212932262416,
2.644074500787002
],
[
3.269362998898734,
0.018449086368222633,
7.721552499213001
],
[
3.269362998898734,
0.018449086368222633,
2.644074500787001
],
[
1.650662145787985,
2.822121293226241,
7.721552499213001
],
[
1.650662145787985,
2.822121293226241,
2.644074500787001
],
[
0,
0,
7.796599638693
],
[
0,
0,
2.5690273613069996
]
] |
[
[
6.538725997797469,
0,
1.8522703240791827e-15
],
[
-3.269362998898734,
5.662702998226702,
4.0038150250492973e-16
],
[
0,
0,
10.365627
]
] |
[
20,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.012643
| 0
| 0.052561
| 187
| 187
|
[
"Ca",
"Mg"
] |
mp-1228130
|
mp-1228130
|
Al8BC5
|
# generated using pymatgen
data_Al8BC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 16.94380047
_cell_length_b 16.94380047
_cell_length_c 16.94380007
_cell_angle_alpha 11.47716404
_cell_angle_beta 11.47716404
_cell_angle_gamma 11.47716473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al8BC5
_chemical_formula_sum 'Al8 B1 C5'
_cell_volume 167.34786575
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.35320700 0.35320700 0.35320700 1
Al Al1 1 0.85375000 0.85375000 0.85375000 1
Al Al2 1 0.14625000 0.14625000 0.14625000 1
Al Al3 1 0.64679300 0.64679300 0.64679300 1
Al Al4 1 0.43562000 0.43562000 0.43562000 1
Al Al5 1 0.93495800 0.93495800 0.93495800 1
Al Al6 1 0.06504200 0.06504200 0.06504200 1
Al Al7 1 0.56438000 0.56438000 0.56438000 1
B B8 1 0.50000000 0.50000000 0.50000000 1
C C9 1 0.39143600 0.39143600 0.39143600 1
C C10 1 0.89258800 0.89258800 0.89258800 1
C C11 1 0.10741200 0.10741200 0.10741200 1
C C12 1 0.60856400 0.60856400 0.60856400 1
C C13 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Al8BC5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.38841388
_cell_length_b 3.38841388
_cell_length_c 50.49145753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al8BC5
_chemical_formula_sum 'Al24 B3 C15'
_cell_volume 502.04360869
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.33333333 0.66666667 0.01987367 1.0
Al Al1 1 0.66666667 0.33333333 0.18708333 1.0
Al Al2 1 0.00000000 0.00000000 0.14625000 1.0
Al Al3 1 0.33333333 0.66666667 0.31345967 1.0
Al Al4 1 0.33333333 0.66666667 0.10228667 1.0
Al Al5 1 0.66666667 0.33333333 0.26829133 1.0
Al Al6 1 0.00000000 0.00000000 0.06504200 1.0
Al Al7 1 0.33333333 0.66666667 0.23104667 1.0
Al Al8 1 0.00000000 0.00000000 0.35320700 1.0
Al Al9 1 0.33333333 0.66666667 0.52041667 1.0
Al Al10 1 0.66666667 0.33333333 0.47958333 1.0
Al Al11 1 0.00000000 0.00000000 0.64679300 1.0
Al Al12 1 0.00000000 0.00000000 0.43562000 1.0
Al Al13 1 0.33333333 0.66666667 0.60162467 1.0
Al Al14 1 0.66666667 0.33333333 0.39837533 1.0
Al Al15 1 0.00000000 0.00000000 0.56438000 1.0
Al Al16 1 0.66666667 0.33333333 0.68654033 1.0
Al Al17 1 0.00000000 0.00000000 0.85375000 1.0
Al Al18 1 0.33333333 0.66666667 0.81291667 1.0
Al Al19 1 0.66666667 0.33333333 0.98012633 1.0
Al Al20 1 0.66666667 0.33333333 0.76895333 1.0
Al Al21 1 0.00000000 0.00000000 0.93495800 1.0
Al Al22 1 0.33333333 0.66666667 0.73170867 1.0
Al Al23 1 0.66666667 0.33333333 0.89771333 1.0
B B24 1 0.33333333 0.66666667 0.16666667 1.0
B B25 1 1.00000000 1.00000000 0.50000000 1.0
B B26 1 0.66666667 0.33333333 0.83333333 1.0
C C27 1 0.33333333 0.66666667 0.05810267 1.0
C C28 1 0.66666667 0.33333333 0.22592133 1.0
C C29 1 0.00000000 0.00000000 0.10741200 1.0
C C30 1 0.33333333 0.66666667 0.27523067 1.0
C C31 1 0.00000000 0.00000000 0.00000000 1.0
C C32 1 0.00000000 0.00000000 0.39143600 1.0
C C33 1 0.33333333 0.66666667 0.55925467 1.0
C C34 1 0.66666667 0.33333333 0.44074533 1.0
C C35 1 0.00000000 0.00000000 0.60856400 1.0
C C36 1 0.66666667 0.33333333 0.33333333 1.0
C C37 1 0.66666667 0.33333333 0.72476933 1.0
C C38 1 0.00000000 0.00000000 0.89258800 1.0
C C39 1 0.33333333 0.66666667 0.77407867 1.0
C C40 1 0.66666667 0.33333333 0.94189733 1.0
C C41 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
1.7802073709161537,
1.0347231708326472,
16.172931317205872
],
[
4.303006573821205,
2.501068515341917,
8.012604128777122
],
[
0.7371182564232518,
0.4284407266398306,
9.608808647594325
],
[
3.2599174593283027,
1.8947860711491005,
1.4484814591655801
],
[
2.1955791785510903,
1.276152815992089,
12.03960722766933
],
[
4.712305031035696,
2.738968101864771,
3.9397153531824602
],
[
0.32781979920876,
0.19054114011697684,
13.681697423188993
],
[
2.8445456516933665,
1.653356425989659,
5.581805548702117
],
[
2.5200624151222284,
1.4647546209908737,
8.810706388185721
],
[
1.972886303051569,
1.1467153796443674,
14.255602174729654
],
[
4.498754941978239,
2.6148447952820044,
6.064731329711196
],
[
0.5413698882662175,
0.31466444669974347,
11.556681446660251
],
[
3.0672385271928873,
1.78279386233738,
3.3658106016417926
],
[
0,
0,
0
]
] |
[
[
3.371432637875246,
0,
0.33880635318572083
],
[
1.6686921923692108,
2.929509241981748,
0.33880635318572083
],
[
0,
0,
16.94380007
]
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
5,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.047968
| 0
| 0.046143
| 166
| 166
|
[
"Al",
"B",
"C"
] |
mp-1207022
|
mp-1207022
|
K(PRu)2
|
# generated using pymatgen
data_K(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96324529
_cell_length_b 6.96324529
_cell_length_c 6.96324529
_cell_angle_alpha 146.13791671
_cell_angle_beta 146.13791671
_cell_angle_gamma 48.64195583
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(PRu)2
_chemical_formula_sum 'K1 P2 Ru2'
_cell_volume 104.37051131
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
P P1 1 0.33731300 0.33731300 0.00000000 1
P P2 1 0.66268700 0.66268700 0.00000000 1
Ru Ru3 1 0.75000000 0.25000000 0.50000000 1
Ru Ru4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_K(PRu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05568000
_cell_length_b 4.05568000
_cell_length_c 12.69055000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(PRu)2
_chemical_formula_sum 'K2 P4 Ru4'
_cell_volume 208.74102268
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.50000000 0.50000000 0.50000000 1.0
P P2 1 0.00000000 0.00000000 0.66268700 1.0
P P3 1 0.50000000 0.50000000 0.83731300 1.0
P P4 1 0.50000000 0.50000000 0.16268700 1.0
P P5 1 0.00000000 0.00000000 0.33731300 1.0
Ru Ru6 1 0.50000000 0.00000000 0.75000000 1.0
Ru Ru7 1 0.00000000 0.50000000 0.75000000 1.0
Ru Ru8 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
1.187458646716323,
1.3031059848199562,
3.9007873776021427
],
[
2.332887876294421,
2.560089281357026,
0.7002633352265152
],
[
2.8200318270759586,
0.9657988165442456,
2.3005253564297847
],
[
0.7003146959347855,
2.8973964496327365,
2.3005253563988735
]
] |
[
[
3.879890392646545,
0,
-1.1810972885547593
],
[
-0.35954386963580137,
3.8631952661769815,
-1.181097288616582
],
[
0,
0,
6.96324529
]
] |
[
19,
15,
15,
44,
44
] |
[
1,
1,
1
] | -0.632255
| 0
| 0
| 139
| 139
|
[
"K",
"P",
"Ru"
] |
mp-1517349
|
mp-1517349
|
SrEuFeWO6
|
# generated using pymatgen
data_SrEuFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64523320
_cell_length_b 5.64523320
_cell_length_c 5.64523320
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuFeWO6
_chemical_formula_sum 'Sr1 Eu1 Fe1 W1 O6'
_cell_volume 127.21275675
_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 0.75000000 0.75000000 0.75000000 1
Eu Eu1 1 0.25000000 0.25000000 0.25000000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
W W3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.74723517 0.25276483 0.25276483 1
O O5 1 0.25276483 0.74723517 0.74723517 1
O O6 1 0.74723517 0.25276483 0.74723517 1
O O7 1 0.25276483 0.74723517 0.25276483 1
O O8 1 0.74723517 0.74723517 0.25276483 1
O O9 1 0.25276483 0.25276483 0.74723517 1
|
# generated using pymatgen
data_SrEuFeWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.98356535
_cell_length_b 7.98356535
_cell_length_c 7.98356535
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrEuFeWO6
_chemical_formula_sum 'Sr4 Eu4 Fe4 W4 O24'
_cell_volume 508.85102591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu4 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe10 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.00000000 1.0
W W12 1 0.00000000 0.00000000 0.50000000 1.0
W W13 1 0.00000000 0.50000000 0.00000000 1.0
W W14 1 0.50000000 0.00000000 0.00000000 1.0
W W15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.25276483 1.0
O O17 1 0.00000000 0.00000000 0.74723517 1.0
O O18 1 0.00000000 0.75276483 0.50000000 1.0
O O19 1 0.00000000 0.24723517 0.50000000 1.0
O O20 1 0.74723517 0.00000000 0.00000000 1.0
O O21 1 0.75276483 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.75276483 1.0
O O23 1 0.00000000 0.50000000 0.24723517 1.0
O O24 1 0.00000000 0.25276483 0.00000000 1.0
O O25 1 0.00000000 0.74723517 0.00000000 1.0
O O26 1 0.74723517 0.50000000 0.50000000 1.0
O O27 1 0.75276483 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.75276483 1.0
O O29 1 0.50000000 0.00000000 0.24723517 1.0
O O30 1 0.50000000 0.75276483 0.00000000 1.0
O O31 1 0.50000000 0.24723517 0.00000000 1.0
O O32 1 0.24723517 0.00000000 0.50000000 1.0
O O33 1 0.25276483 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.25276483 1.0
O O35 1 0.50000000 0.50000000 0.74723517 1.0
O O36 1 0.50000000 0.25276483 0.50000000 1.0
O O37 1 0.50000000 0.74723517 0.50000000 1.0
O O38 1 0.24723517 0.50000000 0.00000000 1.0
O O39 1 0.25276483 0.50000000 0.50000000 1.0
|
[
[
1.6296384538291058,
1.1523284015849213,
2.8226166
],
[
4.888915361487317,
3.456985204754764,
8.4678498
],
[
0,
0,
0
],
[
3.2592769076582115,
2.3046568031698427,
5.645233199999999
],
[
2.453469027316259,
3.4442412362165475,
4.249533010108356
],
[
4.0650847880001635,
1.1650723701231367,
7.040933389891643
],
[
4.0650847880001635,
1.1650723701231371,
4.249533010108356
],
[
2.4534690273162587,
3.444241236216547,
7.040933389891643
],
[
4.8708926683421145,
3.4442412362165475,
5.6452332
],
[
1.6476611469743072,
1.1650723701231371,
5.645233199999999
]
] |
[
[
4.888915361487318,
0,
2.8226166000000004
],
[
1.6296384538291049,
4.609313606339685,
2.8226166
],
[
0,
0,
5.645233199999999
]
] |
[
38,
63,
26,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.544185
| 0
| 0.055836
| 216
| 216
|
[
"Eu",
"Fe",
"O",
"Sr",
"W"
] |
mp-569687
|
mp-569687
|
CuHgSeCl
|
# generated using pymatgen
data_CuHgSeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25160900
_cell_length_b 7.17399200
_cell_length_c 13.08780900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgSeCl
_chemical_formula_sum 'Cu4 Hg4 Se4 Cl4'
_cell_volume 399.19137949
_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
Cu Cu0 1 0.50000000 0.75125000 0.45761100 1
Cu Cu1 1 0.50000000 0.25125000 0.04238900 1
Cu Cu2 1 0.50000000 0.24875000 0.54238900 1
Cu Cu3 1 0.50000000 0.74875000 0.95761100 1
Hg Hg4 1 0.00000000 0.60633000 0.23674200 1
Hg Hg5 1 0.00000000 0.10633000 0.26325800 1
Hg Hg6 1 0.00000000 0.39367000 0.76325800 1
Hg Hg7 1 0.00000000 0.89367000 0.73674200 1
Se Se8 1 0.00000000 0.83220500 0.38876600 1
Se Se9 1 0.00000000 0.66779500 0.88876600 1
Se Se10 1 0.00000000 0.16779500 0.61123400 1
Se Se11 1 0.00000000 0.33220500 0.11123400 1
Cl Cl12 1 0.50000000 0.85344900 0.11931300 1
Cl Cl13 1 0.50000000 0.35344900 0.38068700 1
Cl Cl14 1 0.50000000 0.14655100 0.88068700 1
Cl Cl15 1 0.50000000 0.64655100 0.61931300 1
|
# generated using pymatgen
data_CuHgSeCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.25160900
_cell_length_b 7.17399200
_cell_length_c 13.08780900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuHgSeCl
_chemical_formula_sum 'Cu4 Hg4 Se4 Cl4'
_cell_volume 399.19137949
_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
Cu Cu0 1 0.50000000 0.75125000 0.45761100 1.0
Cu Cu1 1 0.50000000 0.25125000 0.04238900 1.0
Cu Cu2 1 0.50000000 0.24875000 0.54238900 1.0
Cu Cu3 1 0.50000000 0.74875000 0.95761100 1.0
Hg Hg4 1 0.00000000 0.60633000 0.23674200 1.0
Hg Hg5 1 0.00000000 0.10633000 0.26325800 1.0
Hg Hg6 1 0.00000000 0.39367000 0.76325800 1.0
Hg Hg7 1 0.00000000 0.89367000 0.73674200 1.0
Se Se8 1 0.00000000 0.83220500 0.38876600 1.0
Se Se9 1 0.00000000 0.66779500 0.88876600 1.0
Se Se10 1 0.00000000 0.16779500 0.61123400 1.0
Se Se11 1 0.00000000 0.33220500 0.11123400 1.0
Cl Cl12 1 0.50000000 0.85344900 0.11931300 1.0
Cl Cl13 1 0.50000000 0.35344900 0.38068700 1.0
Cl Cl14 1 0.50000000 0.14655100 0.88068700 1.0
Cl Cl15 1 0.50000000 0.64655100 0.61931300 1.0
|
[
[
2.1258044999999997,
5.3894614899999995,
5.989125364299
],
[
2.1258045,
1.80246549,
0.5547791357010002
],
[
2.1258045,
1.78453051,
7.098683635701001
],
[
2.1258044999999997,
5.371526510000001,
12.533029864299001
],
[
-2.6634883460384267e-16,
4.34980656936,
3.098434078278
],
[
-4.6708676106124704e-17,
0.76281056936,
3.445470421722
],
[
-1.7293148239159327e-16,
2.82418543064,
9.989374921722
],
[
-3.9257164088931124e-16,
6.41118143064,
9.642338578278
],
[
-3.6557127620518674e-16,
5.97023201236,
5.088095153694001
],
[
-2.9334919928796717e-16,
4.79075598764,
11.631999653693999
],
[
-7.370904079024917e-17,
1.20375998764,
7.999713846306001
],
[
-1.4593111770746877e-16,
2.38323601236,
1.4558093463060002
],
[
2.1258044999999997,
6.1226362984080005,
1.5615457552170005
],
[
2.1258045,
2.535640298408,
4.982358744783
],
[
2.1258045,
1.0513557015919999,
11.526263244783
],
[
2.1258044999999997,
4.638351701592,
8.105450255217
]
] |
[
[
4.251609,
0,
2.6033596765380396e-16
],
[
-4.3928031699543594e-16,
7.173992,
4.3928031699543594e-16
],
[
0,
0,
13.087809
]
] |
[
29,
29,
29,
29,
80,
80,
80,
80,
34,
34,
34,
34,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.615957
| 1.0995
| 0.002706
| 55
| 55
|
[
"Cl",
"Cu",
"Hg",
"Se"
] |
mp-1209940
|
mp-1209940
|
NaSmCu2F8
|
# generated using pymatgen
data_NaSmCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52087342
_cell_length_b 6.52087342
_cell_length_c 6.52087342
_cell_angle_alpha 130.15600253
_cell_angle_beta 130.15600253
_cell_angle_gamma 73.15749206
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmCu2F8
_chemical_formula_sum 'Na1 Sm1 Cu2 F8'
_cell_volume 158.15025151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1
Sm Sm1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.25000000 0.75000000 0.50000000 1
F F4 1 0.43659900 0.29155700 0.48217500 1
F F5 1 0.80938200 0.95442300 0.51782500 1
F F6 1 0.29155700 0.80938200 0.85495800 1
F F7 1 0.19061800 0.70844300 0.14504200 1
F F8 1 0.95442300 0.43659900 0.14504200 1
F F9 1 0.56340100 0.04557700 0.85495800 1
F F10 1 0.04557700 0.19061800 0.48217500 1
F F11 1 0.70844300 0.56340100 0.51782500 1
|
# generated using pymatgen
data_NaSmCu2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49558400
_cell_length_b 5.49558400
_cell_length_c 10.47302600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSmCu2F8
_chemical_formula_sum 'Na2 Sm2 Cu4 F16'
_cell_volume 316.30050316
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.00000000 1.0
Na Na1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu6 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu7 1 0.50000000 0.00000000 0.25000000 1.0
F F8 1 0.31360850 0.16856650 0.87700950 1.0
F F9 1 0.68639150 0.83143350 0.87700950 1.0
F F10 1 0.16856650 0.68639150 0.87700950 1.0
F F11 1 0.81360850 0.33143350 0.62299050 1.0
F F12 1 0.83143350 0.31360850 0.87700950 1.0
F F13 1 0.18639150 0.66856650 0.62299050 1.0
F F14 1 0.66856650 0.81360850 0.62299050 1.0
F F15 1 0.33143350 0.18639150 0.62299050 1.0
F F16 1 0.81360850 0.66856650 0.37700950 1.0
F F17 1 0.18639150 0.33143350 0.37700950 1.0
F F18 1 0.66856650 0.18639150 0.37700950 1.0
F F19 1 0.31360850 0.83143350 0.12299050 1.0
F F20 1 0.33143350 0.81360850 0.37700950 1.0
F F21 1 0.68639150 0.16856650 0.12299050 1.0
F F22 1 0.16856650 0.31360850 0.12299050 1.0
F F23 1 0.83143350 0.68639150 0.12299050 1.0
|
[
[
1.9539154450627487,
2.433152613128324,
-2.3157514001281516
],
[
0,
0,
0
],
[
3.468881626057426,
1.216576306564162,
0.944685310047442
],
[
0.4389492640680722,
3.6497289196924854,
0.9446853096962536
],
[
1.1489665987903837,
4.644518499264773,
-1.6172524953172982
],
[
3.720116441519075,
1.4188053528517097,
-0.9454965866722324
],
[
0.9832878051674512,
2.124623995478426,
-0.08221731183763145
],
[
0.9009705542788107,
0.22178672699187343,
4.369895869124049
],
[
3.8857913273111166,
3.9386949903328317,
-2.4805271386490975
],
[
2.045608185662727,
3.447499873404938,
1.9715944523528723
],
[
-0.3790812515282691,
2.741686097083447,
3.5066250040679035
],
[
3.325663899300698,
0.9276053696185899,
2.834860685906218
]
] |
[
[
4.983847807052102,
0,
-2.3157513997769636
],
[
-1.0760169169266045,
4.866305226256647,
-2.315751400479342
],
[
0,
0,
6.52087342
]
] |
[
11,
62,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.9109
| 0.8104
| 0
| 97
| 97
|
[
"Cu",
"F",
"Na",
"Sm"
] |
mp-1222748
|
mp-1222748
|
Li2UBr6
|
# generated using pymatgen
data_Li2UBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98236571
_cell_length_b 6.98236571
_cell_length_c 7.01709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999725
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UBr6
_chemical_formula_sum 'Li2 U1 Br6'
_cell_volume 296.27371394
_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 0.33333300 0.66666700 0.50000000 1
Li Li1 1 0.66666700 0.33333300 0.50000000 1
U U2 1 0.00000000 0.00000000 0.50000000 1
Br Br3 1 0.66708900 0.66708900 0.72187700 1
Br Br4 1 0.00000000 0.33291100 0.72187700 1
Br Br5 1 0.33291100 0.00000000 0.72187700 1
Br Br6 1 0.33291100 0.33291100 0.27812300 1
Br Br7 1 0.00000000 0.66708900 0.27812300 1
Br Br8 1 0.66708900 0.00000000 0.27812300 1
|
# generated using pymatgen
data_Li2UBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98236571
_cell_length_b 6.98236571
_cell_length_c 7.01709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2UBr6
_chemical_formula_sum 'Li2 U1 Br6'
_cell_volume 296.27370572
_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 0.33333333 0.66666667 0.50000000 1.0
Li Li1 1 0.66666667 0.33333333 0.50000000 1.0
U U2 1 0.00000000 0.00000000 0.50000000 1.0
Br Br3 1 0.66708900 0.66708900 0.72187700 1.0
Br Br4 1 0.00000000 0.33291100 0.72187700 1.0
Br Br5 1 0.33291100 0.00000000 0.72187700 1.0
Br Br6 1 0.33291100 0.33291100 0.27812300 1.0
Br Br7 1 0.00000000 0.66708900 0.27812300 1.0
Br Br8 1 0.66708900 0.00000000 0.27812300 1.0
|
[
[
3.4911830001153255,
2.015635333196997,
3.5085470000000014
],
[
-3.0144744108516628e-15,
4.031270666393994,
3.508547000000001
],
[
0,
0,
3.508547
],
[
2.324506447502787,
9.278500492797388e-17,
1.9516152345620015
],
[
5.820112776479259,
2.013081523229836,
1.951615234562003
],
[
2.3289297763639296,
4.033824476361154,
1.9516152345620026
],
[
4.657859552727866,
1.220972863744572e-16,
5.0654787654380025
],
[
4.653436223866716,
4.033824476361154,
5.065478765438003
],
[
1.1622532237513916,
2.013081523229836,
5.065478765438002
]
] |
[
[
6.982366000230654,
0,
1.9779433085960754e-15
],
[
-3.491183000115332,
6.04690599959099,
4.275465908613868e-16
],
[
0,
0,
7.017094
]
] |
[
3,
3,
92,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.803057
| 0.3197
| 0.00105
| 162
| 162
|
[
"Br",
"Li",
"U"
] |
mp-1178924
|
mp-1178924
|
Tm(BIr)4
|
# generated using pymatgen
data_Tm(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39486400
_cell_length_b 5.39486400
_cell_length_c 7.44503500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(BIr)4
_chemical_formula_sum 'Tm2 B8 Ir8'
_cell_volume 216.68444983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1
B B2 1 0.82754700 0.50000000 0.15318800 1
B B3 1 0.17245300 0.50000000 0.15318800 1
B B4 1 0.00000000 0.32754700 0.65318800 1
B B5 1 0.00000000 0.67245300 0.65318800 1
B B6 1 0.67245300 0.00000000 0.34681200 1
B B7 1 0.32754700 0.00000000 0.34681200 1
B B8 1 0.50000000 0.17245300 0.84681200 1
B B9 1 0.50000000 0.82754700 0.84681200 1
Ir Ir10 1 0.25113000 0.50000000 0.85506100 1
Ir Ir11 1 0.74887000 0.50000000 0.85506100 1
Ir Ir12 1 0.00000000 0.75113000 0.35506100 1
Ir Ir13 1 0.00000000 0.24887000 0.35506100 1
Ir Ir14 1 0.24887000 0.00000000 0.64493900 1
Ir Ir15 1 0.75113000 0.00000000 0.64493900 1
Ir Ir16 1 0.50000000 0.74887000 0.14493900 1
Ir Ir17 1 0.50000000 0.25113000 0.14493900 1
|
# generated using pymatgen
data_Tm(BIr)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39486400
_cell_length_b 5.39486400
_cell_length_c 7.44503500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm(BIr)4
_chemical_formula_sum 'Tm2 B8 Ir8'
_cell_volume 216.68444983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.82754700 0.50000000 0.15318800 1.0
B B3 1 0.17245300 0.50000000 0.15318800 1.0
B B4 1 0.00000000 0.32754700 0.65318800 1.0
B B5 1 0.00000000 0.67245300 0.65318800 1.0
B B6 1 0.67245300 0.00000000 0.34681200 1.0
B B7 1 0.32754700 0.00000000 0.34681200 1.0
B B8 1 0.50000000 0.17245300 0.84681200 1.0
B B9 1 0.50000000 0.82754700 0.84681200 1.0
Ir Ir10 1 0.25113000 0.50000000 0.85506100 1.0
Ir Ir11 1 0.74887000 0.50000000 0.85506100 1.0
Ir Ir12 1 0.00000000 0.75113000 0.35506100 1.0
Ir Ir13 1 0.00000000 0.24887000 0.35506100 1.0
Ir Ir14 1 0.24887000 0.00000000 0.64493900 1.0
Ir Ir15 1 0.75113000 0.00000000 0.64493900 1.0
Ir Ir16 1 0.50000000 0.74887000 0.14493900 1.0
Ir Ir17 1 0.50000000 0.25113000 0.14493900 1.0
|
[
[
0,
0,
0
],
[
2.697432,
2.697432,
3.7225175000000004
],
[
4.464503518608001,
2.697432,
1.1404900215800005
],
[
0.9303604813919999,
2.697432,
1.1404900215800002
],
[
-1.0820192395638698e-16,
1.767071518608,
4.86300752158
],
[
-2.2213822251537734e-16,
3.627792481392,
4.86300752158
],
[
3.627792481392,
0,
2.58202747842
],
[
1.767071518608,
0,
2.58202747842
],
[
2.697432,
0.930360481392,
6.30454497842
],
[
2.6974319999999996,
4.464503518608001,
6.30454497842
],
[
1.35481219632,
2.697432,
6.3659590721349995
],
[
4.04005180368,
2.697432,
6.365959072135
],
[
-2.4812839421933634e-16,
4.05224419632,
2.6434415721350004
],
[
-8.221175225242799e-17,
1.3426198036800001,
2.643441572135
],
[
1.3426198036800001,
0,
4.801593427865
],
[
4.05224419632,
0,
4.801593427865001
],
[
2.6974319999999996,
4.04005180368,
1.0790759278650004
],
[
2.697432,
1.3548121963200002,
1.0790759278650004
]
] |
[
[
5.394864,
0,
3.303401464717643e-16
],
[
-3.303401464717643e-16,
5.394864,
3.303401464717643e-16
],
[
0,
0,
7.445035
]
] |
[
69,
69,
5,
5,
5,
5,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.511158
| 0
| 0
| 137
| 137
|
[
"B",
"Ir",
"Tm"
] |
mp-1228112
|
mp-1228112
|
BaLaCoIrO6
|
# generated using pymatgen
data_BaLaCoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67200500
_cell_length_b 5.69645295
_cell_length_c 5.69768744
_cell_angle_alpha 90.68666722
_cell_angle_beta 119.01444553
_cell_angle_gamma 119.71117472
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaCoIrO6
_chemical_formula_sum 'Ba1 La1 Co1 Ir1 O6'
_cell_volume 131.88035979
_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 0.99905400 0.75155700 0.74959100 1
La La1 1 0.98909900 0.25202500 0.23646700 1
Co Co2 1 0.49852900 0.00394700 0.50142700 1
Ir Ir3 1 0.50165100 0.49988400 0.00200100 1
O O4 1 0.53563100 0.73578800 0.29152700 1
O O5 1 0.41343500 0.25901800 0.66467900 1
O O6 1 0.01314700 0.28282600 0.79950400 1
O O7 1 0.98810200 0.68627300 0.22346200 1
O O8 1 0.51696300 0.22338200 0.21094400 1
O O9 1 0.54438900 0.80529900 0.82039800 1
|
# generated using pymatgen
data_BaLaCoIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67200500
_cell_length_b 5.69645295
_cell_length_c 5.69768744
_cell_angle_alpha 90.68666722
_cell_angle_beta 119.01444553
_cell_angle_gamma 119.71117472
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLaCoIrO6
_chemical_formula_sum 'Ba1 La1 Co1 Ir1 O6'
_cell_volume 131.88035969
_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 0.99905400 0.75155700 0.74959100 1.0
La La1 1 0.98909900 0.25202500 0.23646700 1.0
Co Co2 1 0.49852900 0.00394700 0.50142700 1.0
Ir Ir3 1 0.50165100 0.49988400 0.00200100 1.0
O O4 1 0.53563100 0.73578800 0.29152700 1.0
O O5 1 0.41343500 0.25901800 0.66467900 1.0
O O6 1 0.01314700 0.28282600 0.79950400 1.0
O O7 1 0.98810200 0.68627300 0.22346200 1.0
O O8 1 0.51696300 0.22338200 0.21094400 1.0
O O9 1 0.54438900 0.80529900 0.82039800 1.0
|
[
[
2.500596762249481,
3.5071010091139825,
1.4711371515928124
],
[
4.082875827456012,
1.176061339089319,
-1.3909937857573045
],
[
2.4598881920378353,
0.01841846684013706,
1.485205103087937
],
[
0.8554590030110764,
2.332682259416031,
-1.4028137330018844
],
[
0.2534547841559821,
3.433515804248991,
0.13722805507262723
],
[
1.2046520534888703,
1.2086938039013482,
2.632052289400816
],
[
-0.8586038175792906,
1.319792577281126,
4.49984728317454
],
[
2.659514994160603,
3.202456674380892,
-1.491994655851854
],
[
1.8345673031040324,
1.0424002938139085,
-0.2355703003871758
],
[
0.06984701964557526,
3.757885211019897,
3.121730250801064
]
] |
[
[
4.960153898350682,
0,
-2.7510932417316467
],
[
-3.2663721188324515,
4.6664471345672816,
-0.06826809772147564
],
[
0,
0,
5.69768744
]
] |
[
56,
57,
27,
77,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.258699
| 0
| 0.077275
| 1
| 1
|
[
"Ba",
"Co",
"Ir",
"La",
"O"
] |
mp-15964
|
mp-15964
|
Hf3Sb
|
# generated using pymatgen
data_Hf3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44360642
_cell_length_b 8.44360642
_cell_length_c 8.44360642
_cell_angle_alpha 96.53058800
_cell_angle_beta 96.53058800
_cell_angle_gamma 140.58187518
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Sb
_chemical_formula_sum 'Hf12 Sb4'
_cell_volume 359.85095175
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.09861900 0.12088800 0.81219100 1
Hf Hf1 1 0.30869700 0.28642800 0.18780900 1
Hf Hf2 1 0.71357200 0.90138100 0.02226800 1
Hf Hf3 1 0.87911200 0.69130300 0.97773200 1
Hf Hf4 1 0.95515600 0.62500500 0.62316000 1
Hf Hf5 1 0.00184500 0.33199600 0.37684000 1
Hf Hf6 1 0.66800400 0.04484400 0.66984900 1
Hf Hf7 1 0.37499500 0.99815500 0.33015100 1
Hf Hf8 1 0.54856400 0.57733900 0.59805800 1
Hf Hf9 1 0.97928200 0.95050700 0.40194200 1
Hf Hf10 1 0.04949300 0.45143600 0.02877500 1
Hf Hf11 1 0.42266100 0.02071800 0.97122500 1
Sb Sb12 1 0.44453500 0.18651000 0.67743200 1
Sb Sb13 1 0.50907800 0.76710300 0.32256800 1
Sb Sb14 1 0.23289700 0.55546500 0.74197600 1
Sb Sb15 1 0.81349000 0.49092200 0.25802400 1
|
# generated using pymatgen
data_Hf3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24152201
_cell_length_b 11.24152201
_cell_length_c 5.69511400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3Sb
_chemical_formula_sum 'Hf24 Sb8'
_cell_volume 719.70190457
_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
Hf Hf0 1 0.91723000 0.39496050 0.04634175 1.0
Hf Hf1 1 0.08277000 0.60503950 0.04634175 1.0
Hf Hf2 1 0.60503950 0.91723000 0.95365825 1.0
Hf Hf3 1 0.39496050 0.08277000 0.95365825 1.0
Hf Hf4 1 0.14650450 0.97665500 0.77149925 1.0
Hf Hf5 1 0.85349550 0.02334500 0.77149925 1.0
Hf Hf6 1 0.02334500 0.14650450 0.22850075 1.0
Hf Hf7 1 0.97665500 0.85349550 0.22850075 1.0
Hf Hf8 1 0.81341650 0.28464100 0.48607725 1.0
Hf Hf9 1 0.18658350 0.71535900 0.48607725 1.0
Hf Hf10 1 0.71535900 0.81341650 0.51392275 1.0
Hf Hf11 1 0.28464100 0.18658350 0.51392275 1.0
Hf Hf12 1 0.41723000 0.89496050 0.54634175 1.0
Hf Hf13 1 0.58277000 0.10503950 0.54634175 1.0
Hf Hf14 1 0.10503950 0.41723000 0.45365825 1.0
Hf Hf15 1 0.89496050 0.58277000 0.45365825 1.0
Hf Hf16 1 0.64650450 0.47665500 0.27149925 1.0
Hf Hf17 1 0.35349550 0.52334500 0.27149925 1.0
Hf Hf18 1 0.52334500 0.64650450 0.72850075 1.0
Hf Hf19 1 0.47665500 0.35349550 0.72850075 1.0
Hf Hf20 1 0.31341650 0.78464100 0.98607725 1.0
Hf Hf21 1 0.68658350 0.21535900 0.98607725 1.0
Hf Hf22 1 0.21535900 0.31341650 0.01392275 1.0
Hf Hf23 1 0.78464100 0.68658350 0.01392275 1.0
Sb Sb24 1 0.20970350 0.96772800 0.27319325 1.0
Sb Sb25 1 0.79029650 0.03227200 0.27319325 1.0
Sb Sb26 1 0.03227200 0.20970350 0.72680675 1.0
Sb Sb27 1 0.96772800 0.79029650 0.72680675 1.0
Sb Sb28 1 0.70970350 0.46772800 0.77319325 1.0
Sb Sb29 1 0.29029650 0.53227200 0.77319325 1.0
Sb Sb30 1 0.53227200 0.70970350 0.22680675 1.0
Sb Sb31 1 0.46772800 0.29029650 0.22680675 1.0
|
[
[
3.8323445238389087,
6.456070880838438,
9.628437653444097
],
[
1.0322105798891181,
1.4928855602430786,
0.5577997706892952
],
[
4.7730400290955854,
0.17700736203000358,
8.56766867392467
],
[
6.446839959970054,
7.771949079051514,
3.895238651232623
],
[
1.6804213565051347,
4.9534716958243585,
3.389642939459022
],
[
6.131257981719526,
2.995484745257159,
7.852343665135055
],
[
3.8062180397075505,
5.3246005231020135,
6.6252203834113015
],
[
4.466537714861455,
2.6243559179795035,
4.781937761285305
],
[
6.853631407709196,
4.753936991240329,
10.65582003821218
],
[
4.018621047193618,
3.1950194498411877,
1.6825565732405179
],
[
2.3432260767666686,
0.2287312215921207,
5.889172490703019
],
[
2.868956561124184,
7.7202252194893966,
4.421595647134968
],
[
4.545429188403572,
5.384877459794734,
3.8069719802402364
],
[
3.2480854611239716,
2.564078981286783,
7.428507482584645
],
[
6.350547808447636,
5.897934904327899,
7.994927791679425
],
[
1.9403726348184873,
2.051021536753617,
3.418737494786378
]
] |
[
[
5.361478363965969,
0,
1.9206439696565971
],
[
2.680739182430864,
7.948956441081517,
0.9603219849887445
],
[
0,
0,
8.44360642
]
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.419008
| 0
| 0
| 82
| 82
|
[
"Hf",
"Sb"
] |
mp-1104184
|
mp-1104184
|
Pr3Pd4
|
# generated using pymatgen
data_Pr3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23145570
_cell_length_b 8.23145570
_cell_length_c 8.23145591
_cell_angle_alpha 114.50421674
_cell_angle_beta 114.50421674
_cell_angle_gamma 114.50421078
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Pd4
_chemical_formula_sum 'Pr6 Pd8'
_cell_volume 325.79846596
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.40441200 0.02749600 0.27943700 1
Pr Pr1 1 0.02749600 0.27943700 0.40441200 1
Pr Pr2 1 0.27943700 0.40441200 0.02749600 1
Pr Pr3 1 0.59558800 0.97250400 0.72056300 1
Pr Pr4 1 0.97250400 0.72056300 0.59558800 1
Pr Pr5 1 0.72056300 0.59558800 0.97250400 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
Pd Pd7 1 0.50000000 0.50000000 0.50000000 1
Pd Pd8 1 0.22221600 0.05853900 0.55292800 1
Pd Pd9 1 0.05853900 0.55292800 0.22221600 1
Pd Pd10 1 0.55292800 0.22221600 0.05853900 1
Pd Pd11 1 0.77778400 0.94146100 0.44707200 1
Pd Pd12 1 0.94146100 0.44707200 0.77778400 1
Pd Pd13 1 0.44707200 0.77778400 0.94146100 1
|
# generated using pymatgen
data_Pr3Pd4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.84627833
_cell_length_b 13.84627833
_cell_length_c 5.88672214
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Pd4
_chemical_formula_sum 'Pr18 Pd24'
_cell_volume 977.39538351
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50063033 0.62434467 0.90378167 1.0
Pr Pr1 1 0.79038100 0.83270300 0.23711500 1.0
Pr Pr2 1 0.70898867 0.54295233 0.57044833 1.0
Pr Pr3 1 0.16603633 0.70898867 0.42955167 1.0
Pr Pr4 1 0.87628567 0.50063033 0.09621833 1.0
Pr Pr5 1 0.95767800 0.79038100 0.76288500 1.0
Pr Pr6 1 0.16729700 0.95767800 0.23711500 1.0
Pr Pr7 1 0.45704767 0.16603633 0.57044833 1.0
Pr Pr8 1 0.37565533 0.87628567 0.90378167 1.0
Pr Pr9 1 0.83270300 0.04232200 0.76288500 1.0
Pr Pr10 1 0.54295233 0.83396367 0.42955167 1.0
Pr Pr11 1 0.62434467 0.12371433 0.09621833 1.0
Pr Pr12 1 0.83396367 0.29101133 0.57044833 1.0
Pr Pr13 1 0.12371433 0.49936967 0.90378167 1.0
Pr Pr14 1 0.04232200 0.20961900 0.23711500 1.0
Pr Pr15 1 0.49936967 0.37565533 0.09621833 1.0
Pr Pr16 1 0.20961900 0.16729700 0.76288500 1.0
Pr Pr17 1 0.29101133 0.45704767 0.42955167 1.0
Pd Pd18 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd19 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd20 1 0.94432167 0.72496633 0.27789433 1.0
Pd Pd21 1 0.11397800 0.72234500 0.94456100 1.0
Pd Pd22 1 0.94170033 0.55268867 0.61122767 1.0
Pd Pd23 1 0.72234500 0.60836700 0.05543900 1.0
Pd Pd24 1 0.55268867 0.61098833 0.38877233 1.0
Pd Pd25 1 0.72496633 0.78064467 0.72210567 1.0
Pd Pd26 1 0.66666667 0.33333333 0.33333333 1.0
Pd Pd27 1 0.66666667 0.33333333 0.83333333 1.0
Pd Pd28 1 0.61098833 0.05829967 0.61122767 1.0
Pd Pd29 1 0.78064467 0.05567833 0.27789433 1.0
Pd Pd30 1 0.60836700 0.88602200 0.94456100 1.0
Pd Pd31 1 0.38901167 0.94170033 0.38877233 1.0
Pd Pd32 1 0.21935533 0.94432167 0.72210567 1.0
Pd Pd33 1 0.39163300 0.11397800 0.05543900 1.0
Pd Pd34 1 0.33333333 0.66666667 0.66666667 1.0
Pd Pd35 1 0.33333333 0.66666667 0.16666667 1.0
Pd Pd36 1 0.27765500 0.39163300 0.94456100 1.0
Pd Pd37 1 0.44731133 0.38901167 0.61122767 1.0
Pd Pd38 1 0.27503367 0.21935533 0.27789433 1.0
Pd Pd39 1 0.05567833 0.27503367 0.72210567 1.0
Pd Pd40 1 0.88602200 0.27765500 0.05543900 1.0
Pd Pd41 1 0.05829967 0.44731133 0.38877233 1.0
|
[
[
1.9811369970361998,
5.178916678503056,
-2.536369759702939
],
[
0.9037197893363668,
6.05791998573259,
1.3056972774873778
],
[
4.4824025266387935,
2.6094419809061287,
-0.577690781936184
],
[
0.8773702019152492,
1.7442226440678328,
5.950450150099357
],
[
1.9547874096150823,
0.8652193368382968,
2.1083831129090416
],
[
-1.6238953276873451,
4.313697341664758,
3.9917711723326015
],
[
0,
0,
0
],
[
2.858507413882423,
1.3957342709973007e-16,
7.529807807282767
],
[
1.110624352366515,
3.500415396024389,
3.155644106861171
],
[
3.5012598858581168,
2.289565251646063,
4.663617648615724
],
[
4.914474543601029,
1.133158674900435,
2.189586604338956
],
[
1.747882846584934,
3.422723926546498,
0.258436283535247
],
[
-0.6427526869066682,
4.6335740709248245,
-1.2495372582193052
],
[
-2.0559673446495803,
5.789980647670452,
1.2244937860574625
]
] |
[
[
5.717014827764846,
0,
-1.4032957854344639
],
[
-2.858507628813397,
6.923139322570887,
-3.4140795241691158
],
[
0,
0,
8.2314557
]
] |
[
59,
59,
59,
59,
59,
59,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.793627
| 0
| 0
| 148
| 148
|
[
"Pd",
"Pr"
] |
mp-3352
|
mp-3352
|
ErSiPd2
|
# generated using pymatgen
data_ErSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50895300
_cell_length_b 7.00250200
_cell_length_c 7.28484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSiPd2
_chemical_formula_sum 'Er4 Si4 Pd8'
_cell_volume 281.02352953
_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 0.14004200 0.75000000 0.52721900 1
Er Er1 1 0.64004200 0.25000000 0.97278100 1
Er Er2 1 0.85995800 0.25000000 0.47278100 1
Er Er3 1 0.35995800 0.75000000 0.02721900 1
Si Si4 1 0.86021600 0.75000000 0.87895500 1
Si Si5 1 0.36021600 0.25000000 0.62104500 1
Si Si6 1 0.13978400 0.25000000 0.12104500 1
Si Si7 1 0.63978400 0.75000000 0.37895500 1
Pd Pd8 1 0.90568700 0.94846500 0.17917800 1
Pd Pd9 1 0.40568700 0.05153500 0.32082200 1
Pd Pd10 1 0.09431300 0.44846500 0.82082200 1
Pd Pd11 1 0.59431300 0.55153500 0.67917800 1
Pd Pd12 1 0.09431300 0.05153500 0.82082200 1
Pd Pd13 1 0.59431300 0.94846500 0.67917800 1
Pd Pd14 1 0.90568700 0.55153500 0.17917800 1
Pd Pd15 1 0.40568700 0.44846500 0.32082200 1
|
# generated using pymatgen
data_ErSiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50895300
_cell_length_b 7.00250200
_cell_length_c 7.28484600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSiPd2
_chemical_formula_sum 'Er4 Si4 Pd8'
_cell_volume 281.02352953
_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 0.14004200 0.75000000 0.47278100 1.0
Er Er1 1 0.64004200 0.25000000 0.02721900 1.0
Er Er2 1 0.85995800 0.25000000 0.52721900 1.0
Er Er3 1 0.35995800 0.75000000 0.97278100 1.0
Si Si4 1 0.86021600 0.75000000 0.12104500 1.0
Si Si5 1 0.36021600 0.25000000 0.37895500 1.0
Si Si6 1 0.13978400 0.25000000 0.87895500 1.0
Si Si7 1 0.63978400 0.75000000 0.62104500 1.0
Pd Pd8 1 0.90568700 0.94846500 0.82082200 1.0
Pd Pd9 1 0.40568700 0.05153500 0.67917800 1.0
Pd Pd10 1 0.09431300 0.44846500 0.17917800 1.0
Pd Pd11 1 0.59431300 0.55153500 0.32082200 1.0
Pd Pd12 1 0.09431300 0.05153500 0.17917800 1.0
Pd Pd13 1 0.59431300 0.94846500 0.32082200 1.0
Pd Pd14 1 0.90568700 0.55153500 0.82082200 1.0
Pd Pd15 1 0.40568700 0.44846500 0.67917800 1.0
|
[
[
0.7714847960259996,
5.2518765,
3.840709223274
],
[
3.525961296026,
1.7506255,
7.086559776726
],
[
4.737468203974,
1.7506255,
3.4441367767260003
],
[
1.9829917039739997,
5.2518765,
0.19828622327400044
],
[
4.738889513848,
5.2518765,
6.4030518159300005
],
[
1.9844130138479998,
1.7506255,
4.52421718407
],
[
0.7700634861519998,
1.7506255,
0.8817941840700001
],
[
3.5245399861519995,
5.2518765,
2.7606288159300005
],
[
4.989387115711,
6.6416280594299995,
1.3052841365880008
],
[
2.234910615711,
0.36087394057,
2.337138863412
],
[
0.5195658842889997,
3.14037705943,
5.979561863412001
],
[
3.2740423842889994,
3.8621249405699998,
4.947707136588
],
[
0.519565884289,
0.36087394057,
5.979561863412
],
[
3.2740423842889994,
6.6416280594299995,
4.947707136588
],
[
4.989387115711,
3.8621249405699998,
1.3052841365880006
],
[
2.234910615711,
3.14037705943,
2.3371388634120005
]
] |
[
[
5.508953,
0,
3.3732608290516046e-16
],
[
-4.287795830161469e-16,
7.002502,
4.287795830161469e-16
],
[
0,
0,
7.284846
]
] |
[
68,
68,
68,
68,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.992639
| 0
| 0
| 62
| 62
|
[
"Er",
"Pd",
"Si"
] |
mp-22268
|
mp-22268
|
ZrPRu
|
# generated using pymatgen
data_ZrPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89677100
_cell_length_b 6.47655900
_cell_length_c 7.37843500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPRu
_chemical_formula_sum 'Zr4 P4 Ru4'
_cell_volume 186.21448766
_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 0.52236200 0.31897700 1
Zr Zr1 1 0.25000000 0.97763800 0.81897700 1
Zr Zr2 1 0.75000000 0.02236200 0.18102300 1
Zr Zr3 1 0.25000000 0.47763800 0.68102300 1
P P4 1 0.25000000 0.72433300 0.12149000 1
P P5 1 0.25000000 0.22433300 0.37851000 1
P P6 1 0.75000000 0.27566700 0.87851000 1
P P7 1 0.75000000 0.77566700 0.62149000 1
Ru Ru8 1 0.25000000 0.34893500 0.06038900 1
Ru Ru9 1 0.25000000 0.84893500 0.43961100 1
Ru Ru10 1 0.75000000 0.15106500 0.56038900 1
Ru Ru11 1 0.75000000 0.65106500 0.93961100 1
|
# generated using pymatgen
data_ZrPRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89677100
_cell_length_b 6.47655900
_cell_length_c 7.37843500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPRu
_chemical_formula_sum 'Zr4 P4 Ru4'
_cell_volume 186.21448766
_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 0.52236200 0.68102300 1.0
Zr Zr1 1 0.25000000 0.97763800 0.18102300 1.0
Zr Zr2 1 0.75000000 0.02236200 0.81897700 1.0
Zr Zr3 1 0.25000000 0.47763800 0.31897700 1.0
P P4 1 0.25000000 0.72433300 0.87851000 1.0
P P5 1 0.25000000 0.22433300 0.62149000 1.0
P P6 1 0.75000000 0.27566700 0.12149000 1.0
P P7 1 0.75000000 0.77566700 0.37851000 1.0
Ru Ru8 1 0.25000000 0.34893500 0.93961100 1.0
Ru Ru9 1 0.25000000 0.84893500 0.56038900 1.0
Ru Ru10 1 0.75000000 0.15106500 0.43961100 1.0
Ru Ru11 1 0.75000000 0.65106500 0.06038900 1.0
|
[
[
2.92257825,
3.383108312358,
2.3535510609950006
],
[
0.9741927499999997,
6.331730187642,
6.0427685609949995
],
[
2.92257825,
0.144828812358,
1.3356664390050002
],
[
0.9741927499999998,
3.093450687642,
5.024883939005
],
[
0.9741927499999997,
4.691185410147,
0.8964060681500003
],
[
0.9741927499999999,
1.452905910147,
2.79281143185
],
[
2.92257825,
1.7853735898529999,
6.48202893185
],
[
2.9225782499999995,
5.023653089853,
4.58562356815
],
[
0.9741927499999999,
2.259898114665,
0.4455763112150002
],
[
0.9741927499999997,
5.498177614665,
3.243641188785
],
[
2.92257825,
0.9783813853350001,
4.134793811215
],
[
2.9225782499999995,
4.216660885335,
6.932858688785
]
] |
[
[
3.896771,
0,
2.3860840660801154e-16
],
[
-3.965748624419491e-16,
6.476559,
3.965748624419491e-16
],
[
0,
0,
7.378435
]
] |
[
40,
40,
40,
40,
15,
15,
15,
15,
44,
44,
44,
44
] |
[
1,
1,
1
] | -1.122021
| 0
| 0
| 62
| 62
|
[
"Zr",
"P",
"Ru"
] |
mp-1189157
|
mp-1189157
|
Mn5SiB2
|
# generated using pymatgen
data_Mn5SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55864100
_cell_length_b 5.55864100
_cell_length_c 6.49026510
_cell_angle_alpha 115.35522305
_cell_angle_beta 115.35522305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5SiB2
_chemical_formula_sum 'Mn10 Si2 B4'
_cell_volume 159.58195537
_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 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.02967500 0.52967500 0.72580800 1
Mn Mn3 1 0.69613300 0.19613300 0.72580800 1
Mn Mn4 1 0.19613300 0.02967500 0.72580800 1
Mn Mn5 1 0.52967500 0.69613300 0.72580800 1
Mn Mn6 1 0.97032500 0.47032500 0.27419200 1
Mn Mn7 1 0.30386700 0.80386700 0.27419200 1
Mn Mn8 1 0.80386700 0.97032500 0.27419200 1
Mn Mn9 1 0.47032500 0.30386700 0.27419200 1
Si Si10 1 0.25000000 0.25000000 0.50000000 1
Si Si11 1 0.75000000 0.75000000 0.50000000 1
B B12 1 0.37900500 0.87900500 0.00000000 1
B B13 1 0.62099500 0.12099500 0.00000000 1
B B14 1 0.12099500 0.37900500 0.00000000 1
B B15 1 0.87900500 0.62099500 0.00000000 1
|
# generated using pymatgen
data_Mn5SiB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55864100
_cell_length_b 5.55864100
_cell_length_c 10.32943401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5SiB2
_chemical_formula_sum 'Mn20 Si4 B8'
_cell_volume 319.16391098
_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 0.50000000 0.50000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.66677100 0.16677100 0.36290400 1.0
Mn Mn3 1 0.33322900 0.83322900 0.36290400 1.0
Mn Mn4 1 0.83322900 0.66677100 0.36290400 1.0
Mn Mn5 1 0.16677100 0.33322900 0.36290400 1.0
Mn Mn6 1 0.83322900 0.33322900 0.13709600 1.0
Mn Mn7 1 0.16677100 0.66677100 0.13709600 1.0
Mn Mn8 1 0.66677100 0.83322900 0.13709600 1.0
Mn Mn9 1 0.33322900 0.16677100 0.13709600 1.0
Mn Mn10 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn12 1 0.16677100 0.66677100 0.86290400 1.0
Mn Mn13 1 0.83322900 0.33322900 0.86290400 1.0
Mn Mn14 1 0.33322900 0.16677100 0.86290400 1.0
Mn Mn15 1 0.66677100 0.83322900 0.86290400 1.0
Mn Mn16 1 0.33322900 0.83322900 0.63709600 1.0
Mn Mn17 1 0.66677100 0.16677100 0.63709600 1.0
Mn Mn18 1 0.16677100 0.33322900 0.63709600 1.0
Mn Mn19 1 0.83322900 0.66677100 0.63709600 1.0
Si Si20 1 0.00000000 0.00000000 0.25000000 1.0
Si Si21 1 0.50000000 0.50000000 0.25000000 1.0
Si Si22 1 0.50000000 0.50000000 0.75000000 1.0
Si Si23 1 0.00000000 0.00000000 0.75000000 1.0
B B24 1 0.37900500 0.87900500 0.00000000 1.0
B B25 1 0.62099500 0.12099500 0.00000000 1.0
B B26 1 0.12099500 0.37900500 0.00000000 1.0
B B27 1 0.87900500 0.62099500 0.00000000 1.0
B B28 1 0.87900500 0.37900500 0.50000000 1.0
B B29 1 0.12099500 0.62099500 0.50000000 1.0
B B30 1 0.62099500 0.87900500 0.50000000 1.0
B B31 1 0.37900500 0.12099500 0.50000000 1.0
|
[
[
1.9475865542686708,
2.4474439119742573,
4.109893750555227
],
[
0,
0,
0
],
[
0.9517374374301208,
0.1452557961756722,
4.173179580498093
],
[
1.8754103661311492,
3.4074929455487513,
1.7928079461078839
],
[
3.275561023072371,
0.9600490335744942,
2.5867616245390828
],
[
-0.448413219511101,
2.5926997081499294,
3.379225902066894
],
[
2.94343567110722,
4.749632027772842,
-2.4436576065383884
],
[
2.019762742406192,
1.4873948783997633,
-0.06328597214818046
],
[
0.6196120854649704,
3.934838790374021,
-0.8572396505793799
],
[
4.343586328048442,
2.3021881157985855,
-1.6497039281071904
],
[
0.9737932771343352,
1.2237219559871286,
2.0549468752776137
],
[
2.921379831403006,
3.6711658679613866,
-0.32542490131791
],
[
0.18025990976026154,
1.855186959715607,
5.300079749062149
],
[
3.7149131987770803,
3.0397008642329078,
-3.5705577751024467
],
[
2.982885506043093,
0.5922569522586505,
4.72405325905927
],
[
0.9122876024942494,
4.302630871689864,
-2.9945312850995665
]
] |
[
[
5.023178071551234,
0,
-2.3803722037462594
],
[
-1.1280049630138926,
4.8948878239485145,
-2.3803713494447876
],
[
0,
0,
6.490265527150751
]
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
14,
14,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.410975
| 0
| 0
| 140
| 140
|
[
"B",
"Mn",
"Si"
] |
mp-30555
|
mp-30555
|
TaGaCo2
|
# generated using pymatgen
data_TaGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21439884
_cell_length_b 4.21439884
_cell_length_c 4.21439884
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGaCo2
_chemical_formula_sum 'Ta1 Ga1 Co2'
_cell_volume 52.92878249
_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
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.25000000 0.25000000 0.25000000 1
Co Co3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TaGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96006000
_cell_length_b 5.96006000
_cell_length_c 5.96006000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGaCo2
_chemical_formula_sum 'Ta4 Ga4 Co8'
_cell_volume 211.71512961
_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
Ta Ta0 1 0.00000000 0.50000000 0.00000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta2 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta3 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Co Co8 1 0.75000000 0.25000000 0.75000000 1.0
Co Co9 1 0.75000000 0.25000000 0.25000000 1.0
Co Co10 1 0.75000000 0.75000000 0.25000000 1.0
Co Co11 1 0.75000000 0.75000000 0.75000000 1.0
Co Co12 1 0.25000000 0.25000000 0.25000000 1.0
Co Co13 1 0.25000000 0.25000000 0.75000000 1.0
Co Co14 1 0.25000000 0.75000000 0.75000000 1.0
Co Co15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4331843047464474,
1.720521121762887,
4.214398839999999
],
[
0,
0,
0
],
[
3.6497764571196707,
2.5807816826443304,
6.321598259999999
],
[
1.216592152373224,
0.8602605608814443,
2.1071994200000006
]
] |
[
[
3.6497764571196702,
0,
2.1071994199999997
],
[
1.2165921523732242,
3.441042243525774,
2.1071994199999993
],
[
0,
0,
4.21439884
]
] |
[
73,
31,
27,
27
] |
[
1,
1,
1
] | -0.360077
| 0
| 0
| 225
| 225
|
[
"Ta",
"Ga",
"Co"
] |
mp-559594
|
mp-559594
|
LaGaSe2O
|
# generated using pymatgen
data_LaGaSe2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99136800
_cell_length_b 6.01113100
_cell_length_c 12.44816900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaSe2O
_chemical_formula_sum 'La4 Ga4 Se8 O4'
_cell_volume 448.31953579
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75608500 0.49725800 0.09418600 1
La La1 1 0.25608500 0.00274200 0.09418600 1
La La2 1 0.25608500 0.50274200 0.90581400 1
La La3 1 0.75608500 0.99725800 0.90581400 1
Ga Ga4 1 0.65782800 0.07714800 0.39795000 1
Ga Ga5 1 0.15782800 0.92285200 0.60205000 1
Ga Ga6 1 0.65782800 0.57714800 0.60205000 1
Ga Ga7 1 0.15782800 0.42285200 0.39795000 1
Se Se8 1 0.75292700 0.99365300 0.21935800 1
Se Se9 1 0.24989600 0.02356300 0.41448100 1
Se Se10 1 0.25292700 0.50634700 0.21935800 1
Se Se11 1 0.74989600 0.47643700 0.41448100 1
Se Se12 1 0.24989600 0.52356300 0.58551900 1
Se Se13 1 0.74989600 0.97643700 0.58551900 1
Se Se14 1 0.75292700 0.49365300 0.78064200 1
Se Se15 1 0.25292700 0.00634700 0.78064200 1
O O16 1 0.00256300 0.24964000 0.99866400 1
O O17 1 0.00256300 0.74964000 0.00133600 1
O O18 1 0.50256300 0.75036000 0.00133600 1
O O19 1 0.50256300 0.25036000 0.99866400 1
|
# generated using pymatgen
data_LaGaSe2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99136800
_cell_length_b 6.01113100
_cell_length_c 12.44816900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGaSe2O
_chemical_formula_sum 'La4 Ga4 Se8 O4'
_cell_volume 448.31953579
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.75608500 0.49725800 0.09418600 1.0
La La1 1 0.25608500 0.00274200 0.09418600 1.0
La La2 1 0.25608500 0.50274200 0.90581400 1.0
La La3 1 0.75608500 0.99725800 0.90581400 1.0
Ga Ga4 1 0.65782800 0.07714800 0.39795000 1.0
Ga Ga5 1 0.15782800 0.92285200 0.60205000 1.0
Ga Ga6 1 0.65782800 0.57714800 0.60205000 1.0
Ga Ga7 1 0.15782800 0.42285200 0.39795000 1.0
Se Se8 1 0.75292700 0.99365300 0.21935800 1.0
Se Se9 1 0.24989600 0.02356300 0.41448100 1.0
Se Se10 1 0.25292700 0.50634700 0.21935800 1.0
Se Se11 1 0.74989600 0.47643700 0.41448100 1.0
Se Se12 1 0.24989600 0.52356300 0.58551900 1.0
Se Se13 1 0.74989600 0.97643700 0.58551900 1.0
Se Se14 1 0.75292700 0.49365300 0.78064200 1.0
Se Se15 1 0.25292700 0.00634700 0.78064200 1.0
O O16 1 0.00256300 0.24964000 0.99866400 1.0
O O17 1 0.00256300 0.74964000 0.00133600 1.0
O O18 1 0.50256300 0.75036000 0.00133600 1.0
O O19 1 0.50256300 0.25036000 0.99866400 1.0
|
[
[
4.52998347428,
2.989082978798,
1.1724432454340006
],
[
1.53429947428,
0.016482521202,
1.1724432454340001
],
[
1.5342994742799998,
3.022048021202,
11.275725754566
],
[
4.52998347428,
5.994648478797999,
11.275725754566
],
[
3.9412896287039993,
0.46374673438799996,
4.9537488535500005
],
[
0.9456056287039996,
5.547384265612,
7.49442014645
],
[
3.9412896287039993,
3.4693122343879996,
7.49442014645
],
[
0.9456056287039998,
2.541818765612,
4.9537488535500005
],
[
4.511062734136,
5.9729783515429995,
2.7306054555020007
],
[
1.4972188977279999,
0.141640279753,
5.159529535289
],
[
1.5153787341359997,
3.0437181484569997,
2.7306054555020003
],
[
4.4929028977279994,
2.863925220247,
5.159529535289001
],
[
1.4972188977279997,
3.147205779753,
7.288639464711
],
[
4.4929028977279994,
5.869490720247,
7.288639464711001
],
[
4.511062734136,
2.967412851543,
9.717563544498
],
[
1.5153787341359999,
0.038152648457,
9.717563544497999
],
[
0.015355876183999908,
1.50061874284,
12.431538246216
],
[
0.015355876183999724,
4.50618424284,
0.016630753784000276
],
[
3.0110398761839994,
4.51051225716,
0.01663075378400046
],
[
3.011039876184,
1.5049467571600001,
12.431538246216
]
] |
[
[
5.991368,
0,
3.6686548218569396e-16
],
[
-3.680756169202714e-16,
6.011131,
3.680756169202714e-16
],
[
0,
0,
12.448169
]
] |
[
57,
57,
57,
57,
31,
31,
31,
31,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.17387
| 1.8513
| 0.005926
| 29
| 29
|
[
"Ga",
"La",
"O",
"Se"
] |
mp-1159
|
mp-1159
|
Zr2Fe
|
# generated using pymatgen
data_Zr2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28499578
_cell_length_b 5.28499578
_cell_length_c 5.28499578
_cell_angle_alpha 107.13033048
_cell_angle_beta 107.13033048
_cell_angle_gamma 114.26185541
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Fe
_chemical_formula_sum 'Zr4 Fe2'
_cell_volume 113.03403368
_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 0.67828400 0.17828400 0.85656700 1
Zr Zr1 1 0.32171600 0.82171600 0.14343300 1
Zr Zr2 1 0.82171600 0.67828400 0.50000000 1
Zr Zr3 1 0.17828400 0.32171600 0.50000000 1
Fe Fe4 1 0.75000000 0.75000000 0.00000000 1
Fe Fe5 1 0.25000000 0.25000000 0.00000000 1
|
# generated using pymatgen
data_Zr2Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27760400
_cell_length_b 6.27760400
_cell_length_c 5.73655800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Fe
_chemical_formula_sum 'Zr8 Fe4'
_cell_volume 226.06806715
_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 0.17828350 0.67828350 0.50000000 1.0
Zr Zr1 1 0.32171650 0.82171650 0.00000000 1.0
Zr Zr2 1 0.17828350 0.32171650 0.00000000 1.0
Zr Zr3 1 0.32171650 0.17828350 0.50000000 1.0
Zr Zr4 1 0.67828350 0.17828350 0.00000000 1.0
Zr Zr5 1 0.82171650 0.32171650 0.50000000 1.0
Zr Zr6 1 0.67828350 0.82171650 0.50000000 1.0
Zr Zr7 1 0.82171650 0.67828350 0.00000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.75000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.25000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.25000000 1.0
Fe Fe11 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
1.1341588198763246,
0.7549823700961834,
1.8641616050793175
],
[
1.1641248178528072,
3.4797588564715967,
0.3074828085325416
],
[
-0.9663803336250856,
2.8723572181213,
3.1935596886785276
],
[
3.264663971354217,
1.36238400844648,
-1.021915275066669
],
[
0.5745709094322826,
1.0586853066419455,
-0.7783378415970351
],
[
1.723712728296849,
3.176055919925835,
-2.3350135247911057
]
] |
[
[
5.050538705117104,
0,
-1.5566756831894033
],
[
-2.752255067387972,
4.23474122656778,
-1.5566756831987376
],
[
0,
0,
5.28499578
]
] |
[
40,
40,
40,
40,
26,
26
] |
[
1,
1,
1
] | -0.137636
| 0
| 0.006029
| 140
| 140
|
[
"Zr",
"Fe"
] |
mp-1205520
|
mp-1205520
|
Eu2DyTaO6
|
# generated using pymatgen
data_Eu2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94301329
_cell_length_b 5.94301329
_cell_length_c 5.94301329
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2DyTaO6
_chemical_formula_sum 'Eu2 Dy1 Ta1 O6'
_cell_volume 148.42433340
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Dy Dy2 1 0.50000000 0.50000000 0.50000000 1
Ta Ta3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76273700 0.23726300 0.23726300 1
O O5 1 0.23726300 0.76273700 0.76273700 1
O O6 1 0.23726300 0.76273700 0.23726300 1
O O7 1 0.76273700 0.23726300 0.76273700 1
O O8 1 0.23726300 0.23726300 0.76273700 1
O O9 1 0.76273700 0.76273700 0.23726300 1
|
# generated using pymatgen
data_Eu2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40469000
_cell_length_b 8.40469000
_cell_length_c 8.40469000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2DyTaO6
_chemical_formula_sum 'Eu8 Dy4 Ta4 O24'
_cell_volume 593.69733277
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy8 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.00000000 0.00000000 1.0
Ta Ta12 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta13 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta14 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23726300 0.00000000 1.0
O O17 1 0.00000000 0.76273700 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73726300 1.0
O O19 1 0.00000000 0.50000000 0.26273700 1.0
O O20 1 0.73726300 0.50000000 0.00000000 1.0
O O21 1 0.76273700 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73726300 0.50000000 1.0
O O23 1 0.00000000 0.26273700 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23726300 1.0
O O25 1 0.00000000 0.00000000 0.76273700 1.0
O O26 1 0.73726300 0.00000000 0.50000000 1.0
O O27 1 0.76273700 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23726300 0.50000000 1.0
O O29 1 0.50000000 0.76273700 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23726300 1.0
O O31 1 0.50000000 0.50000000 0.76273700 1.0
O O32 1 0.23726300 0.50000000 0.50000000 1.0
O O33 1 0.26273700 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73726300 0.00000000 1.0
O O35 1 0.50000000 0.26273700 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73726300 1.0
O O37 1 0.50000000 0.00000000 0.26273700 1.0
O O38 1 0.23726300 0.00000000 0.00000000 1.0
O O39 1 0.26273700 0.50000000 0.00000000 1.0
|
[
[
5.146800484168534,
3.6393375237697763,
8.914519935
],
[
1.7156001613895133,
1.2131125079232576,
2.971506645
],
[
3.4312003227790226,
2.4262250158465175,
5.94301329
],
[
0,
0,
0
],
[
2.52969704357303,
3.7011431798234495,
4.381563807225269
],
[
4.332703601985015,
1.1513068518695841,
7.504462772774729
],
[
2.52969704357303,
3.7011431798234495,
7.504462772774729
],
[
4.332703601985015,
1.1513068518695841,
4.38156380722527
],
[
1.6281937643670383,
1.1513068518695841,
5.94301329
],
[
5.234206881191007,
3.70114317982345,
5.943013289999999
]
] |
[
[
5.146800484168534,
0,
2.9715066450000003
],
[
1.7156001613895113,
4.852450031693035,
2.971506645
],
[
0,
0,
5.943013289999999
]
] |
[
63,
63,
66,
73,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.473722
| 0
| 0.062479
| 225
| 225
|
[
"Dy",
"Eu",
"O",
"Ta"
] |
mp-20424
|
mp-20424
|
MgCo3C
|
# generated using pymatgen
data_MgCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77785600
_cell_length_b 3.77785600
_cell_length_c 3.77785600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo3C
_chemical_formula_sum 'Mg1 Co3 C1'
_cell_volume 53.91830113
_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
Co Co1 1 0.00000000 0.50000000 0.50000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MgCo3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77785600
_cell_length_b 3.77785600
_cell_length_c 3.77785600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCo3C
_chemical_formula_sum 'Mg1 Co3 C1'
_cell_volume 53.91830113
_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 1.0
Co Co1 1 0.00000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.1566348145099057e-16,
1.888928,
1.8889280000000002
],
[
1.888928,
0,
1.8889280000000002
],
[
1.8889279999999997,
1.888928,
2.3132696290198114e-16
],
[
1.8889279999999997,
1.888928,
1.8889280000000002
]
] |
[
[
3.777856,
0,
2.3132696290198114e-16
],
[
-2.3132696290198114e-16,
3.777856,
2.3132696290198114e-16
],
[
0,
0,
3.777856
]
] |
[
12,
27,
27,
27,
6
] |
[
1,
1,
1
] | -0.069931
| 0
| 0
| 221
| 221
|
[
"Mg",
"Co",
"C"
] |
mp-756893
|
mp-756893
|
MnV4CoO12
|
# generated using pymatgen
data_MnV4CoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.83820267
_cell_length_b 6.83820267
_cell_length_c 5.88451863
_cell_angle_alpha 74.81025478
_cell_angle_beta 74.81025478
_cell_angle_gamma 84.12546647
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV4CoO12
_chemical_formula_sum 'Mn1 V4 Co1 O12'
_cell_volume 256.10739392
_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 0.08522400 0.91477600 0.00000000 1
V V1 1 0.79414000 0.60939100 0.51678000 1
V V2 1 0.61213900 0.79376800 0.01312100 1
V V3 1 0.39060900 0.20586000 0.48322000 1
V V4 1 0.20623200 0.38786100 0.98687900 1
Co Co5 1 0.91160500 0.08839500 0.50000000 1
O O6 1 0.96323100 0.80177700 0.40226700 1
O O7 1 0.90913000 0.37766300 0.54239600 1
O O8 1 0.80062600 0.96467100 0.88866900 1
O O9 1 0.63998400 0.64333000 0.30496900 1
O O10 1 0.62233700 0.09087000 0.45760400 1
O O11 1 0.63906300 0.63535100 0.80606500 1
O O12 1 0.35667000 0.36001600 0.69503100 1
O O13 1 0.38308400 0.91227600 0.04265300 1
O O14 1 0.36464900 0.36093700 0.19393500 1
O O15 1 0.19822300 0.03676900 0.59773300 1
O O16 1 0.08772400 0.61691600 0.95734700 1
O O17 1 0.03532900 0.19937400 0.11133100 1
|
# generated using pymatgen
data_MnV4CoO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.15352400
_cell_length_b 9.16242400
_cell_length_c 5.88451863
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.66639106
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnV4CoO12
_chemical_formula_sum 'Mn2 V8 Co2 O24'
_cell_volume 512.21478716
_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 0.00000000 0.91477600 0.00000000 1.0
Mn Mn1 1 0.50000000 0.41477600 0.00000000 1.0
V V2 1 0.20176550 0.40762550 0.48322000 1.0
V V3 1 0.20295350 0.59081450 0.98687900 1.0
V V4 1 0.79823450 0.40762550 0.51678000 1.0
V V5 1 0.79704650 0.59081450 0.01312100 1.0
V V6 1 0.70176550 0.90762550 0.48322000 1.0
V V7 1 0.70295350 0.09081450 0.98687900 1.0
V V8 1 0.29823450 0.90762550 0.51678000 1.0
V V9 1 0.29704650 0.09081450 0.01312100 1.0
Co Co10 1 0.00000000 0.08839500 0.50000000 1.0
Co Co11 1 0.50000000 0.58839500 0.50000000 1.0
O O12 1 0.38250400 0.41927300 0.59773300 1.0
O O13 1 0.14339650 0.23426650 0.45760400 1.0
O O14 1 0.38264850 0.58202250 0.11133100 1.0
O O15 1 0.14165700 0.50167300 0.69503100 1.0
O O16 1 0.85660350 0.23426650 0.54239600 1.0
O O17 1 0.13720700 0.49814400 0.19393500 1.0
O O18 1 0.85834300 0.50167300 0.30496900 1.0
O O19 1 0.14768000 0.76459600 0.95734700 1.0
O O20 1 0.86279300 0.49814400 0.80606500 1.0
O O21 1 0.61749600 0.41927300 0.40226700 1.0
O O22 1 0.85232000 0.76459600 0.04265300 1.0
O O23 1 0.61735150 0.58202250 0.88866900 1.0
O O24 1 0.88250400 0.91927300 0.59773300 1.0
O O25 1 0.64339650 0.73426650 0.45760400 1.0
O O26 1 0.88264850 0.08202250 0.11133100 1.0
O O27 1 0.64165700 0.00167300 0.69503100 1.0
O O28 1 0.35660350 0.73426650 0.54239600 1.0
O O29 1 0.63720700 0.99814400 0.19393500 1.0
O O30 1 0.35834300 0.00167300 0.30496900 1.0
O O31 1 0.64768000 0.26459600 0.95734700 1.0
O O32 1 0.36279300 0.99814400 0.80606500 1.0
O O33 1 0.11749600 0.91927300 0.40226700 1.0
O O34 1 0.35232000 0.26459600 0.04265300 1.0
O O35 1 0.11735150 0.08202250 0.88866900 1.0
|
[
[
0.14203109682239567,
0.5620504141272864,
6.315071352098753
],
[
3.3951484827926044,
2.57605780310529,
2.4261451110527092
],
[
5.948118756828238,
1.3600955248087216,
4.318222648927616
],
[
4.25824300464782,
5.237335913299581,
5.519744500276392
],
[
1.0946810053752143,
4.037043302983468,
5.876608645378387
],
[
4.3587132276937615,
6.012015016550563,
2.0134090859227602
],
[
3.724836969719801,
1.3072763451557443,
1.3117778076677264
],
[
3.6358660451559466,
4.104298889711034,
1.7625091596610765
],
[
0.6911193313247235,
0.2329939815158047,
1.5597410017781246
],
[
4.541447630768967,
2.352230841157178,
3.783120243304447
],
[
4.5953525546949185,
5.995692445737586,
4.0551179401679205
],
[
1.7090542247950804,
2.4048521714669686,
3.0223924567643565
],
[
2.798471839906128,
4.220680468352077,
5.317354757593734
],
[
5.5829075370312315,
0.578537859392918,
5.756070622078265
],
[
5.642627841878471,
4.214606493516218,
6.0347583532750635
],
[
3.8897319513018016,
6.352487356263968,
6.777103731410714
],
[
0.8806568677038756,
2.526430592855738,
6.572210055543606
],
[
6.380985260580749,
5.280110941296736,
8.527154252281287
]
] |
[
[
5.67893358908742,
0,
1.541840717308938
],
[
1.6665621987045394,
6.594978106252777,
0.699892828860791
],
[
0,
0,
6.838202670000001
]
] |
[
25,
23,
23,
23,
23,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.217825
| 2.0237
| 0.010833
| 5
| 5
|
[
"Co",
"Mn",
"O",
"V"
] |
mp-1183528
|
mp-1183528
|
Ca(GePt)2
|
# generated using pymatgen
data_Ca(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30163800
_cell_length_b 4.24424000
_cell_length_c 10.41194208
_cell_angle_alpha 89.90248873
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(GePt)2
_chemical_formula_sum 'Ca2 Ge4 Pt4'
_cell_volume 190.09246771
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.25495300 0.24770600 0.75136800 1
Ca Ca1 1 0.75495300 0.75229400 0.24863200 1
Ge Ge2 1 0.74484800 0.75970300 0.63174200 1
Ge Ge3 1 0.76559200 0.25342300 0.00268200 1
Ge Ge4 1 0.26559200 0.74657700 0.99731800 1
Ge Ge5 1 0.24484800 0.24029700 0.36825800 1
Pt Pt6 1 0.24253200 0.73857800 0.50084800 1
Pt Pt7 1 0.76407600 0.75258700 0.86617100 1
Pt Pt8 1 0.26407600 0.24741300 0.13382900 1
Pt Pt9 1 0.74253200 0.26142200 0.49915200 1
|
# generated using pymatgen
data_Ca(GePt)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24424000
_cell_length_b 4.30163800
_cell_length_c 10.41194208
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09751127
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(GePt)2
_chemical_formula_sum 'Ca2 Ge4 Pt4'
_cell_volume 190.09246773
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.24770600 0.74504700 0.24863200 1.0
Ca Ca1 1 0.75229400 0.24504700 0.75136800 1.0
Ge Ge2 1 0.75970300 0.25515200 0.36825800 1.0
Ge Ge3 1 0.25342300 0.23440800 0.99731800 1.0
Ge Ge4 1 0.74657700 0.73440800 0.00268200 1.0
Ge Ge5 1 0.24029700 0.75515200 0.63174200 1.0
Pt Pt6 1 0.73857800 0.75746800 0.49915200 1.0
Pt Pt7 1 0.75258700 0.23592400 0.13382900 1.0
Pt Pt8 1 0.24741300 0.73592400 0.86617100 1.0
Pt Pt9 1 0.26142200 0.25746800 0.50084800 1.0
|
[
[
3.1929116625177625,
3.204922486986,
2.594175981592786
],
[
1.051322190892955,
1.054103486986,
7.824989336075235
],
[
1.019876662273035,
1.0975715389760001,
3.836016688838552
],
[
3.1686473775778135,
1.0083383603039997,
10.389409954449919
],
[
1.075586475832904,
3.1591573603039995,
0.02975536321810159
],
[
3.2243571911376825,
3.248390538976,
6.583148628829469
],
[
1.1095361024263366,
3.258353132584,
5.199030026353809
],
[
1.0500786303739063,
1.0148596435120005,
1.395206919525478
],
[
3.1941552230368115,
3.165678643512,
9.023958398142543
],
[
3.134697750984381,
1.107534132584,
5.220135291314211
]
] |
[
[
4.244233853410718,
0,
0.007223237668021246
],
[
-2.633993603895311e-16,
4.301638,
2.633993603895311e-16
],
[
0,
0,
10.41194208
]
] |
[
20,
20,
32,
32,
32,
32,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.771709
| 0
| 0.001852
| 4
| 4
|
[
"Ca",
"Ge",
"Pt"
] |
mp-1212093
|
mp-1212093
|
HoFe6(Sn2Ge)2
|
# generated using pymatgen
data_HoFe6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29554519
_cell_length_b 5.29554519
_cell_length_c 8.72265900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001481
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe6(Sn2Ge)2
_chemical_formula_sum 'Ho1 Fe6 Sn4 Ge2'
_cell_volume 211.83651243
_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 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.76833500 1
Fe Fe2 1 0.50000000 0.50000000 0.23166500 1
Fe Fe3 1 0.00000000 0.50000000 0.76833500 1
Fe Fe4 1 0.00000000 0.50000000 0.23166500 1
Fe Fe5 1 0.50000000 0.00000000 0.76833500 1
Fe Fe6 1 0.50000000 0.00000000 0.23166500 1
Sn Sn7 1 0.66666700 0.33333300 0.50000000 1
Sn Sn8 1 0.33333300 0.66666700 0.50000000 1
Sn Sn9 1 0.00000000 0.00000000 0.66344300 1
Sn Sn10 1 0.00000000 0.00000000 0.33655700 1
Ge Ge11 1 0.66666700 0.33333300 0.00000000 1
Ge Ge12 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_HoFe6(Sn2Ge)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29554519
_cell_length_b 5.29554519
_cell_length_c 8.72265900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe6(Sn2Ge)2
_chemical_formula_sum 'Ho1 Fe6 Sn4 Ge2'
_cell_volume 211.83654439
_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 0.00000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.50000000 0.50000000 0.76833500 1.0
Fe Fe2 1 0.50000000 0.50000000 0.23166500 1.0
Fe Fe3 1 0.00000000 0.50000000 0.76833500 1.0
Fe Fe4 1 0.00000000 0.50000000 0.23166500 1.0
Fe Fe5 1 0.50000000 0.00000000 0.76833500 1.0
Fe Fe6 1 0.50000000 0.00000000 0.23166500 1.0
Sn Sn7 1 0.66666667 0.33333333 0.50000000 1.0
Sn Sn8 1 0.33333333 0.66666667 0.50000000 1.0
Sn Sn9 1 0.00000000 0.00000000 0.66344300 1.0
Sn Sn10 1 0.00000000 0.00000000 0.33655700 1.0
Ge Ge11 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge12 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.1821401637899186e-15,
4.586077003630902,
2.020734797235001
],
[
1.1821401637899186e-15,
4.586077003630902,
6.701924202765001
],
[
3.9716580034319255,
2.2930385018154515,
2.0207347972350016
],
[
3.9716580034319255,
2.2930385018154515,
6.701924202765002
],
[
1.3238860011439757,
2.293038501815451,
2.020734797235001
],
[
1.3238860011439757,
2.293038501815451,
6.701924202765001
],
[
1.5782846141968065e-15,
3.0573846690872686,
4.361329500000001
],
[
2.647772002287951,
1.528692334543634,
4.361329500000001
],
[
0,
0,
2.935671945063
],
[
0,
0,
5.786987054937
],
[
1.5782846141968065e-15,
3.0573846690872686,
8.722659
],
[
2.647772002287951,
1.528692334543634,
1.1081565591822718e-15
]
] |
[
[
5.2955440045759,
0,
1.5001055271065657e-15
],
[
-2.647772002287949,
4.586077003630903,
3.2425862333368316e-16
],
[
0,
0,
8.722659
]
] |
[
67,
26,
26,
26,
26,
26,
26,
50,
50,
50,
50,
32,
32
] |
[
1,
1,
1
] | -0.187835
| 0
| 0.010575
| 191
| 191
|
[
"Fe",
"Ge",
"Ho",
"Sn"
] |
mp-758690
|
mp-758690
|
Li4Mn2Ni3O10
|
# generated using pymatgen
data_Li4Mn2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04246500
_cell_length_b 5.09474127
_cell_length_c 7.65732157
_cell_angle_alpha 101.48647146
_cell_angle_beta 108.84992183
_cell_angle_gamma 100.97489446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Ni3O10
_chemical_formula_sum 'Li4 Mn2 Ni3 O10'
_cell_volume 175.42211156
_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 0.08330000 0.76943100 0.59043600 1
Li Li1 1 0.69920100 0.60479700 0.21932200 1
Li Li2 1 0.30079900 0.39520300 0.78067800 1
Li Li3 1 0.91670000 0.23056900 0.40956400 1
Mn Mn4 1 0.30173000 0.90150200 0.30797700 1
Mn Mn5 1 0.69827000 0.09849800 0.69202300 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.89341000 0.69614800 0.89681300 1
Ni Ni8 1 0.10659000 0.30385200 0.10318700 1
O O9 1 0.91873700 0.94720500 0.15127400 1
O O10 1 0.68460200 0.88711100 0.45425200 1
O O11 1 0.29912000 0.67860000 0.06033000 1
O O12 1 0.51876400 0.78229700 0.77203000 1
O O13 1 0.09991600 0.56708600 0.33125000 1
O O14 1 0.90008400 0.43291400 0.66875000 1
O O15 1 0.48123600 0.21770300 0.22797000 1
O O16 1 0.70088000 0.32140000 0.93967000 1
O O17 1 0.31539800 0.11288900 0.54574800 1
O O18 1 0.08126300 0.05279500 0.84872600 1
|
# generated using pymatgen
data_Li4Mn2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04246500
_cell_length_b 5.09474127
_cell_length_c 7.65732157
_cell_angle_alpha 101.48647146
_cell_angle_beta 108.84992183
_cell_angle_gamma 100.97489446
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Mn2Ni3O10
_chemical_formula_sum 'Li4 Mn2 Ni3 O10'
_cell_volume 175.42211174
_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 0.08330000 0.76943100 0.59043600 1.0
Li Li1 1 0.69920100 0.60479700 0.21932200 1.0
Li Li2 1 0.30079900 0.39520300 0.78067800 1.0
Li Li3 1 0.91670000 0.23056900 0.40956400 1.0
Mn Mn4 1 0.30173000 0.90150200 0.30797700 1.0
Mn Mn5 1 0.69827000 0.09849800 0.69202300 1.0
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni7 1 0.89341000 0.69614800 0.89681300 1.0
Ni Ni8 1 0.10659000 0.30385200 0.10318700 1.0
O O9 1 0.91873700 0.94720500 0.15127400 1.0
O O10 1 0.68460200 0.88711100 0.45425200 1.0
O O11 1 0.29912000 0.67860000 0.06033000 1.0
O O12 1 0.51876400 0.78229700 0.77203000 1.0
O O13 1 0.09991600 0.56708600 0.33125000 1.0
O O14 1 0.90008400 0.43291400 0.66875000 1.0
O O15 1 0.48123600 0.21770300 0.22797000 1.0
O O16 1 0.70088000 0.32140000 0.93967000 1.0
O O17 1 0.31539800 0.11288900 0.54574800 1.0
O O18 1 0.08126300 0.05279500 0.84872600 1.0
|
[
[
-0.657584374441246,
3.693806479857159,
3.604822682055122
],
[
2.5072694406838734,
2.903448233302493,
-0.07329591030704254
],
[
0.8934929676914495,
1.8972505686136754,
5.086896297110657
],
[
4.058346782816568,
1.1068923220590088,
1.4087777047484922
],
[
0.20366529011818152,
4.327839571325029,
0.9520907256287959
],
[
3.197097118257141,
0.4728592305911387,
4.061509661174819
],
[
2.3860140374650607,
0,
-0.8145859881411717
],
[
3.3087737511825304,
3.3419968695563362,
4.705390592531205
],
[
0.09198865719279299,
1.4587019323598316,
0.3082097942724095
],
[
3.085369061788037,
4.547245908669003,
-1.2994129923285465
],
[
2.0504751074302177,
4.258752714866653,
1.463001483014072
],
[
0.4968681564490117,
3.2577542069803114,
-0.7138248030393431
],
[
1.4028193551142303,
3.7555722706426122,
4.272847399661732
],
[
-0.3008236046491764,
2.722409080783432,
1.7983707713282169
],
[
3.701586013024499,
2.078289721132736,
3.215229615475397
],
[
1.9979430532610927,
1.0451265312735556,
0.7407529871418824
],
[
2.9038942519263107,
1.5429445949358565,
5.727425189842958
],
[
1.3502873009451057,
0.5419460870495143,
3.5505989037895422
],
[
0.31539334658728585,
0.2534528932471641,
6.313013379132161
]
] |
[
[
4.772028074930121,
0,
-1.6291719762823433
],
[
-1.3712656665547984,
4.800698801916168,
-1.0145492069140418
],
[
0,
0,
7.65732157
]
] |
[
3,
3,
3,
3,
25,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.703864
| 0
| 0.061094
| 2
| 2
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-29244
|
mp-29244
|
Cd2P3I
|
# generated using pymatgen
data_Cd2P3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30839854
_cell_length_b 6.30839854
_cell_length_c 7.64209458
_cell_angle_alpha 83.71224946
_cell_angle_beta 83.71224946
_cell_angle_gamma 96.65475764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2P3I
_chemical_formula_sum 'Cd4 P6 I2'
_cell_volume 297.94840218
_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
Cd Cd0 1 0.89315300 0.60511800 0.28131000 1
Cd Cd1 1 0.39488200 0.10684700 0.21869000 1
Cd Cd2 1 0.10684700 0.39488200 0.71869000 1
Cd Cd3 1 0.60511800 0.89315300 0.78131000 1
P P4 1 0.19390900 0.80609100 0.75000000 1
P P5 1 0.15397500 0.06469300 0.54150400 1
P P6 1 0.06469300 0.15397500 0.04150400 1
P P7 1 0.80609100 0.19390900 0.25000000 1
P P8 1 0.93530700 0.84602500 0.95849600 1
P P9 1 0.84602500 0.93530700 0.45849600 1
I I10 1 0.61951200 0.38048800 0.75000000 1
I I11 1 0.38048800 0.61951200 0.25000000 1
|
# generated using pymatgen
data_Cd2P3I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38857400
_cell_length_b 9.42419200
_cell_length_c 7.64209458
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.48130492
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2P3I
_chemical_formula_sum 'Cd8 P12 I4'
_cell_volume 595.89680435
_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
Cd Cd0 1 0.74913550 0.85598250 0.71869000 1.0
Cd Cd1 1 0.25086450 0.85598250 0.78131000 1.0
Cd Cd2 1 0.25086450 0.14401750 0.28131000 1.0
Cd Cd3 1 0.74913550 0.14401750 0.21869000 1.0
Cd Cd4 1 0.24913550 0.35598250 0.71869000 1.0
Cd Cd5 1 0.75086450 0.35598250 0.78131000 1.0
Cd Cd6 1 0.75086450 0.64401750 0.28131000 1.0
Cd Cd7 1 0.24913550 0.64401750 0.21869000 1.0
P P8 1 0.50000000 0.30609100 0.25000000 1.0
P P9 1 0.10933400 0.95535900 0.45849600 1.0
P P10 1 0.10933400 0.04464100 0.95849600 1.0
P P11 1 0.50000000 0.69390900 0.75000000 1.0
P P12 1 0.89066600 0.95535900 0.04150400 1.0
P P13 1 0.89066600 0.04464100 0.54150400 1.0
P P14 1 0.00000000 0.80609100 0.25000000 1.0
P P15 1 0.60933400 0.45535900 0.45849600 1.0
P P16 1 0.60933400 0.54464100 0.95849600 1.0
P P17 1 0.00000000 0.19390900 0.75000000 1.0
P P18 1 0.39066600 0.45535900 0.04150400 1.0
P P19 1 0.39066600 0.54464100 0.54150400 1.0
I I20 1 0.50000000 0.88048800 0.25000000 1.0
I I21 1 0.50000000 0.11951200 0.75000000 1.0
I I22 1 0.00000000 0.38048800 0.25000000 1.0
I I23 1 0.00000000 0.61951200 0.75000000 1.0
|
[
[
0.34948866180888366,
2.455258945642803,
1.8031494463155262
],
[
3.0694703057516657,
5.553359973555913,
0.6360834379623662
],
[
5.1093512946461,
3.7624439267160352,
4.457130727962367
],
[
2.389369650703318,
0.6643428988029256,
5.624196736315525
],
[
4.897174632251088,
1.2056685462762298,
5.040663732138945
],
[
4.5458529334902895,
5.815461020437327,
2.9074896739614338
],
[
5.178153363821579,
5.260332072587386,
-0.9135576160385661
],
[
0.5616653242038961,
5.012034326082608,
1.2196164421389464
],
[
0.2806865926334047,
0.9573707997714519,
7.173837790316459
],
[
0.9129870229646935,
0.40224185192151096,
3.3527905003164586
],
[
1.8830288912250392,
3.8519415418607688,
5.040663732138945
],
[
3.5758110652299453,
2.3657613304980702,
1.2196164421389464
]
] |
[
[
6.270449694918925,
0,
-0.6909072028610536
],
[
-0.8116097384639414,
6.217702872358838,
-0.6909072028610536
],
[
0,
0,
7.64209458
]
] |
[
48,
48,
48,
48,
15,
15,
15,
15,
15,
15,
53,
53
] |
[
1,
1,
1
] | -0.282065
| 1.135
| 0.018934
| 15
| 15
|
[
"Cd",
"I",
"P"
] |
mvc-3081
|
mvc-3081
|
ZnMoF5
|
# generated using pymatgen
data_ZnMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54971377
_cell_length_b 5.54971377
_cell_length_c 7.91994151
_cell_angle_alpha 69.25808162
_cell_angle_beta 69.25808162
_cell_angle_gamma 74.29512648
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnMoF5
_chemical_formula_sum 'Zn2 Mo2 F10'
_cell_volume 210.37025186
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.49556700 0.50443300 0.75000000 1
Zn Zn1 1 0.50443300 0.49556700 0.25000000 1
Mo Mo2 1 0.00000000 0.00000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.11323500 0.88676500 0.25000000 1
F F5 1 0.88676500 0.11323500 0.75000000 1
F F6 1 0.69992200 0.77603800 0.14282500 1
F F7 1 0.22396200 0.30007800 0.35717500 1
F F8 1 0.67500200 0.28132800 0.45448900 1
F F9 1 0.71867200 0.32499800 0.04551100 1
F F10 1 0.32499800 0.71867200 0.54551100 1
F F11 1 0.28132800 0.67500200 0.95448900 1
F F12 1 0.77603800 0.69992200 0.64282500 1
F F13 1 0.30007800 0.22396200 0.85717500 1
|
# generated using pymatgen
data_ZnMoF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84716400
_cell_length_b 6.70261000
_cell_length_c 7.91994151
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.37978094
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnMoF5
_chemical_formula_sum 'Zn4 Mo4 F20'
_cell_volume 420.74050412
_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
Zn Zn0 1 0.00000000 0.50443300 0.25000000 1.0
Zn Zn1 1 0.50000000 0.99556700 0.75000000 1.0
Zn Zn2 1 0.50000000 0.00443300 0.25000000 1.0
Zn Zn3 1 0.00000000 0.49556700 0.75000000 1.0
Mo Mo4 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.00000000 1.0
F F8 1 0.00000000 0.88676500 0.75000000 1.0
F F9 1 0.50000000 0.61323500 0.25000000 1.0
F F10 1 0.73798000 0.03805800 0.85717500 1.0
F F11 1 0.26202000 0.03805800 0.64282500 1.0
F F12 1 0.47816500 0.80316300 0.54551100 1.0
F F13 1 0.52183500 0.80316300 0.95448900 1.0
F F14 1 0.02183500 0.69683700 0.45448900 1.0
F F15 1 0.97816500 0.69683700 0.04551100 1.0
F F16 1 0.23798000 0.46194200 0.35717500 1.0
F F17 1 0.76202000 0.46194200 0.14282500 1.0
F F18 1 0.50000000 0.38676500 0.75000000 1.0
F F19 1 0.00000000 0.11323500 0.25000000 1.0
F F20 1 0.23798000 0.53805800 0.85717500 1.0
F F21 1 0.76202000 0.53805800 0.64282500 1.0
F F22 1 0.97816500 0.30316300 0.54551100 1.0
F F23 1 0.02183500 0.30316300 0.95448900 1.0
F F24 1 0.52183500 0.19683700 0.45448900 1.0
F F25 1 0.47816500 0.19683700 0.04551100 1.0
F F26 1 0.73798000 0.96194200 0.35717500 1.0
F F27 1 0.26202000 0.96194200 0.14282500 1.0
|
[
[
0.3448126632152216,
2.5816516776785545,
4.971766962091212
],
[
2.9178211218186254,
2.5362761297379985,
0.08331267588670799
],
[
2.6019349697415146,
0,
2.9851805294975877
],
[
0,
0,
0
],
[
-1.0097130062267328,
4.538399252143739,
0.899322916046277
],
[
4.2723467912605795,
0.5795285552728131,
4.155756721931643
],
[
4.1991212814483925,
1.5357775405939433,
-0.9185178872130717
],
[
1.913786106508605,
3.9717064598119265,
0.8434741446830389
],
[
3.198198099536908,
1.6633163015547647,
1.8734615167390345
],
[
1.381956562549038,
1.4398163942048834,
-0.6125314787882873
],
[
0.06443568549693839,
3.4546115058617874,
3.181618121238885
],
[
1.8806772224848103,
3.6781114132116683,
5.667611116766207
],
[
1.3488476785252428,
1.146221347604626,
4.211605493294881
],
[
-0.936487496414546,
3.5821502668226075,
5.973597525190993
]
] |
[
[
5.203869939483029,
0,
-1.928486604016868
],
[
-1.9412361544491825,
5.117927807416552,
-0.9152814210172563
],
[
0,
0,
7.898847663012043
]
] |
[
30,
30,
42,
42,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.64266
| 2.6977
| 0.053711
| 15
| 15
|
[
"F",
"Mo",
"Zn"
] |
mp-1080680
|
mp-1080680
|
YbCdSn
|
# generated using pymatgen
data_YbCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67017937
_cell_length_b 7.67017937
_cell_length_c 4.68724900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999453
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdSn
_chemical_formula_sum 'Yb3 Cd3 Sn3'
_cell_volume 238.81396582
_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
Yb Yb0 1 0.00000000 0.42543200 0.50000000 1
Yb Yb1 1 0.57456800 0.57456800 0.50000000 1
Yb Yb2 1 0.42543200 0.00000000 0.50000000 1
Cd Cd3 1 0.00000000 0.74699200 0.00000000 1
Cd Cd4 1 0.25300800 0.25300800 0.00000000 1
Cd Cd5 1 0.74699200 0.00000000 0.00000000 1
Sn Sn6 1 0.33333300 0.66666700 0.00000000 1
Sn Sn7 1 0.66666700 0.33333300 0.00000000 1
Sn Sn8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_YbCdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.67017937
_cell_length_b 7.67017937
_cell_length_c 4.68724900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCdSn
_chemical_formula_sum 'Yb3 Cd3 Sn3'
_cell_volume 238.81395289
_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
Yb Yb0 1 0.00000000 0.42543200 0.50000000 1.0
Yb Yb1 1 0.57456800 0.57456800 0.50000000 1.0
Yb Yb2 1 0.42543200 0.00000000 0.50000000 1.0
Cd Cd3 1 0.00000000 0.74699200 0.00000000 1.0
Cd Cd4 1 0.25300800 0.25300800 0.00000000 1.0
Cd Cd5 1 0.74699200 0.00000000 0.00000000 1.0
Sn Sn6 1 0.33333333 0.66666667 0.00000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.00000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.3436245,
4.133027266959214e-16,
3.2631397497378396
],
[
2.343624500000001,
2.825962075136929,
6.03860922533787
],
[
2.3436245000000016,
3.8166084770004955,
2.203519445761348
],
[
2.507629411146688e-31,
3.9895113173053373e-16,
5.729562627955039
],
[
1.8997155206854886e-15,
4.961947061882239,
4.805397582307837
],
[
4.687249000000001,
1.6806234902551849,
0.9703082105741828
],
[
1.6954358464218168e-15,
4.428380368091617,
-4.2277529386015804e-7
],
[
8.477179232109081e-16,
2.214190184045808,
3.835089473612352
],
[
2.3436245,
0,
1.435056121164158e-16
]
] |
[
[
4.687249,
0,
2.870112242328316e-16
],
[
2.543153769632725e-15,
6.642570552137425,
-3.835090319162939
],
[
0,
0,
7.670179369999999
]
] |
[
70,
70,
70,
48,
48,
48,
50,
50,
50
] |
[
1,
1,
1
] | -0.52371
| 0
| 0
| 189
| 189
|
[
"Cd",
"Sn",
"Yb"
] |
mp-753963
|
mp-753963
|
CrOF
|
# generated using pymatgen
data_CrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60051900
_cell_length_b 5.62605387
_cell_length_c 5.12339570
_cell_angle_alpha 91.46634025
_cell_angle_beta 90.00010820
_cell_angle_gamma 90.00007320
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrOF
_chemical_formula_sum 'Cr4 O4 F4'
_cell_volume 132.56423577
_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 0.98400100 0.14897300 0.27452400 1
Cr Cr1 1 0.48400100 0.35102700 0.72548100 1
Cr Cr2 1 0.51598900 0.64898000 0.27457700 1
Cr Cr3 1 0.01599000 0.85102100 0.72541500 1
O O4 1 0.77608300 0.88542100 0.41943900 1
O O5 1 0.72391200 0.38542100 0.41944500 1
O O6 1 0.27608400 0.61457900 0.58056000 1
O O7 1 0.22391100 0.11458000 0.58055700 1
F F8 1 0.24107900 0.88750200 0.07916300 1
F F9 1 0.25893600 0.38748500 0.07916400 1
F F10 1 0.74108000 0.61249700 0.92083700 1
F F11 1 0.75893400 0.11251500 0.92083800 1
|
# generated using pymatgen
data_CrOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12339570
_cell_length_b 4.60051900
_cell_length_c 5.62605387
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.46634025
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrOF
_chemical_formula_sum 'Cr4 O4 F4'
_cell_volume 132.56423593
_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 0.77452150 0.01599900 0.14897300 1.0
Cr Cr1 1 0.22547850 0.51599900 0.35102700 1.0
Cr Cr2 1 0.77452150 0.48400100 0.64897300 1.0
Cr Cr3 1 0.22547850 0.98400100 0.85102700 1.0
O O4 1 0.91943650 0.22391700 0.88542100 1.0
O O5 1 0.91943650 0.27608300 0.38542100 1.0
O O6 1 0.08056350 0.72391700 0.61457900 1.0
O O7 1 0.08056350 0.77608300 0.11457900 1.0
F F8 1 0.57916050 0.75892100 0.88750200 1.0
F F9 1 0.57916050 0.74107900 0.38750200 1.0
F F10 1 0.42083950 0.25892100 0.61249800 1.0
F F11 1 0.42083950 0.24107900 0.11249800 1.0
|
[
[
0.07359656279772075,
3.715683448127944,
4.692809386308165
],
[
2.3738605014555403,
1.4060088886422637,
3.615162933565271
],
[
2.2266946615456296,
3.7154119970768393,
1.8797472667925583
],
[
4.526953998513163,
1.406346922026658,
0.8021583511402076
],
[
1.0301286986019196,
2.973469692076109,
0.5685112718015682
],
[
1.2701423754097807,
2.9734389617684367,
3.381538686800735
],
[
3.3303851839557246,
2.148253375001772,
2.1134039473507173
],
[
3.570408061713001,
2.1482687401556073,
4.926424556330134
],
[
3.4914214164222854,
4.716267387651406,
0.5121880792345717
],
[
3.4092699486491953,
4.7162622659334605,
3.3253108932115305
],
[
1.1911656002969384,
0.405450557708529,
2.169732485603076
],
[
1.1090279340808487,
0.4054454359905829,
4.982658387676953
]
] |
[
[
4.600518999996246,
0,
-0.000005877535722956733
],
[
-0.000009842755954887531,
5.121717945359935,
-0.13110601381938367
],
[
0,
0,
5.62605387
]
] |
[
24,
24,
24,
24,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.590292
| 1.6662
| 0.076386
| 14
| 14
|
[
"Cr",
"F",
"O"
] |
mp-978995
|
mp-978995
|
TmMnRh2
|
# generated using pymatgen
data_TmMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56037488
_cell_length_b 4.56037488
_cell_length_c 4.56037488
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMnRh2
_chemical_formula_sum 'Tm1 Mn1 Rh2'
_cell_volume 67.06356490
_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 0.50000000 0.50000000 0.50000000 1
Mn Mn1 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_TmMnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44934400
_cell_length_b 6.44934400
_cell_length_c 6.44934400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmMnRh2
_chemical_formula_sum 'Tm4 Mn4 Rh8'
_cell_volume 268.25426021
_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 0.50000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn7 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
|
[
[
2.632933664573607,
1.8617652486343435,
4.56037488
],
[
0,
0,
0
],
[
1.3164668322868034,
0.9308826243171714,
2.28018744
],
[
3.949400496860411,
2.792647872951516,
6.84056232
]
] |
[
[
3.9494004968604117,
0,
2.2801874399999997
],
[
1.3164668322868027,
3.7235304972686887,
2.28018744
],
[
0,
0,
4.5603748799999995
]
] |
[
69,
25,
45,
45
] |
[
1,
1,
1
] | -0.565099
| 0
| 0.014481
| 225
| 225
|
[
"Tm",
"Mn",
"Rh"
] |
mp-1188586
|
mp-1188586
|
Pr2Ge5Ru3
|
# generated using pymatgen
data_Pr2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55455860
_cell_length_b 8.55455860
_cell_length_c 8.55455860
_cell_angle_alpha 139.66109337
_cell_angle_beta 108.38194242
_cell_angle_gamma 85.55058445
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge5Ru3
_chemical_formula_sum 'Pr4 Ge10 Ru6'
_cell_volume 370.80549464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.86802400 0.63621200 0.23181200 1
Pr Pr1 1 0.13197600 0.36378800 0.76818800 1
Pr Pr2 1 0.40440000 0.13621200 0.26818800 1
Pr Pr3 1 0.59560000 0.86378800 0.73181200 1
Ge Ge4 1 0.50000000 0.75000000 0.25000000 1
Ge Ge5 1 0.50000000 0.25000000 0.75000000 1
Ge Ge6 1 0.21143500 0.96143500 0.75000000 1
Ge Ge7 1 0.78856500 0.53856500 0.75000000 1
Ge Ge8 1 0.78856500 0.03856500 0.25000000 1
Ge Ge9 1 0.21143500 0.46143500 0.25000000 1
Ge Ge10 1 0.07700300 0.90801100 0.16899200 1
Ge Ge11 1 0.92299700 0.09198900 0.83100800 1
Ge Ge12 1 0.73901800 0.40801100 0.33100800 1
Ge Ge13 1 0.26098200 0.59198900 0.66899200 1
Ru Ru14 1 0.00000000 0.75000000 0.75000000 1
Ru Ru15 1 0.00000000 0.25000000 0.25000000 1
Ru Ru16 1 0.26023100 0.85480100 0.40543000 1
Ru Ru17 1 0.73976900 0.14519900 0.59457000 1
Ru Ru18 1 0.44937000 0.35480100 0.09457000 1
Ru Ru19 1 0.55063000 0.64519900 0.90543000 1
|
# generated using pymatgen
data_Pr2Ge5Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89918600
_cell_length_b 10.01029600
_cell_length_c 12.55848199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ge5Ru3
_chemical_formula_sum 'Pr8 Ge20 Ru12'
_cell_volume 741.61098833
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.73181200 0.13621200 1.0
Pr Pr1 1 0.50000000 0.26818800 0.86378800 1.0
Pr Pr2 1 0.00000000 0.26818800 0.13621200 1.0
Pr Pr3 1 0.00000000 0.73181200 0.86378800 1.0
Pr Pr4 1 0.00000000 0.23181200 0.63621200 1.0
Pr Pr5 1 0.00000000 0.76818800 0.36378800 1.0
Pr Pr6 1 0.50000000 0.76818800 0.63621200 1.0
Pr Pr7 1 0.50000000 0.23181200 0.36378800 1.0
Ge Ge8 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge9 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge10 1 0.25000000 0.50000000 0.71143500 1.0
Ge Ge11 1 0.25000000 0.50000000 0.28856500 1.0
Ge Ge12 1 0.75000000 0.50000000 0.28856500 1.0
Ge Ge13 1 0.75000000 0.50000000 0.71143500 1.0
Ge Ge14 1 0.00000000 0.16899200 0.90801100 1.0
Ge Ge15 1 0.00000000 0.83100800 0.09198900 1.0
Ge Ge16 1 0.50000000 0.83100800 0.90801100 1.0
Ge Ge17 1 0.50000000 0.16899200 0.09198900 1.0
Ge Ge18 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge19 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge20 1 0.75000000 0.00000000 0.21143500 1.0
Ge Ge21 1 0.75000000 0.00000000 0.78856500 1.0
Ge Ge22 1 0.25000000 0.00000000 0.78856500 1.0
Ge Ge23 1 0.25000000 0.00000000 0.21143500 1.0
Ge Ge24 1 0.50000000 0.66899200 0.40801100 1.0
Ge Ge25 1 0.50000000 0.33100800 0.59198900 1.0
Ge Ge26 1 0.00000000 0.33100800 0.40801100 1.0
Ge Ge27 1 0.00000000 0.66899200 0.59198900 1.0
Ru Ru28 1 0.75000000 0.00000000 0.00000000 1.0
Ru Ru29 1 0.25000000 0.00000000 0.00000000 1.0
Ru Ru30 1 0.00000000 0.40543000 0.85480100 1.0
Ru Ru31 1 0.00000000 0.59457000 0.14519900 1.0
Ru Ru32 1 0.50000000 0.59457000 0.85480100 1.0
Ru Ru33 1 0.50000000 0.40543000 0.14519900 1.0
Ru Ru34 1 0.25000000 0.50000000 0.50000000 1.0
Ru Ru35 1 0.75000000 0.50000000 0.50000000 1.0
Ru Ru36 1 0.50000000 0.90543000 0.35480100 1.0
Ru Ru37 1 0.50000000 0.09457000 0.64519900 1.0
Ru Ru38 1 0.00000000 0.09457000 0.35480100 1.0
Ru Ru39 1 0.00000000 0.90543000 0.64519900 1.0
|
[
[
4.804333829264776,
4.662243865809823,
4.029806491815539
],
[
2.8844635478040948,
3.1655665200360836,
9.256458266033063
],
[
1.0381932765669017,
1.0330831034823997,
5.72818288998202
],
[
6.65060410050197,
6.794727282363508,
7.5580818678665835
],
[
2.4600411619255738,
3.9139051929229547,
6.134625788100275
],
[
5.228756215143297,
3.913905192922953,
7.151638969748328
],
[
4.251656992930085,
6.172737296914576,
9.811692324547826
],
[
0.6684253309210616,
1.65507308893133,
2.4575592516527207
],
[
3.4371403841387846,
1.6550730889313303,
3.4745724333007764
],
[
7.020372046147809,
6.172737296914576,
10.828705506195881
],
[
5.5895134300317375,
2.0429097823084494,
10.446793407118811
],
[
2.099283947037132,
5.784900603537456,
2.839471350729792
],
[
4.245032394419564,
7.2250455027046145,
5.55243926599657
],
[
3.4437649826493053,
0.6027648831412921,
7.733825491852033
],
[
3.5357247972422847,
7.827810385845905,
11.760744985376519
],
[
6.3044398504600085,
7.827810385845906,
12.777758167024574
],
[
5.9180060012727385,
4.3102194049479445,
9.552505758035531
],
[
1.7707913757961324,
3.517590980897962,
3.733758999813072
],
[
3.5561950161925138,
5.790771461326841,
7.427729039446154
],
[
4.132602360876357,
2.0370389245190657,
5.858535718402448
]
] |
[
[
5.537430106435447,
0,
2.0340263632961095
],
[
2.1513672706334233,
7.827810385845906,
2.6976797939941317
],
[
0,
0,
8.55455860055836
]
] |
[
59,
59,
59,
59,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.636324
| 0
| 0
| 72
| 72
|
[
"Ge",
"Pr",
"Ru"
] |
mp-754182
|
mp-754182
|
TbZr4O10
|
# generated using pymatgen
data_TbZr4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37894172
_cell_length_b 6.37894172
_cell_length_c 6.37894172
_cell_angle_alpha 99.54198806
_cell_angle_beta 99.54198806
_cell_angle_gamma 131.94826530
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZr4O10
_chemical_formula_sum 'Tb1 Zr4 O10'
_cell_volume 176.32542537
_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
Tb Tb0 1 0.50000000 0.50000000 0.00000000 1
Zr Zr1 1 0.89770700 0.70006200 0.59776900 1
Zr Zr2 1 0.10229300 0.29993800 0.40223100 1
Zr Zr3 1 0.70006200 0.10229300 0.80235500 1
Zr Zr4 1 0.29993800 0.89770700 0.19764500 1
O O5 1 0.03397200 0.14030200 0.69068400 1
O O6 1 0.55038200 0.65671100 0.69068400 1
O O7 1 0.25000000 0.75000000 0.50000000 1
O O8 1 0.44961800 0.34328900 0.30931600 1
O O9 1 0.75000000 0.25000000 0.50000000 1
O O10 1 0.34328900 0.03397200 0.89367000 1
O O11 1 0.85969800 0.55038200 0.89367000 1
O O12 1 0.96602800 0.85969800 0.30931600 1
O O13 1 0.14030200 0.44961800 0.10633000 1
O O14 1 0.65671100 0.96602800 0.10633000 1
|
# generated using pymatgen
data_TbZr4O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.23960600
_cell_length_b 8.23960600
_cell_length_c 5.19436000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbZr4O10
_chemical_formula_sum 'Tb2 Zr8 O20'
_cell_volume 352.65085071
_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 0.00000000 0.00000000 0.50000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.20006200 0.39770700 0.50000000 1.0
Zr Zr3 1 0.79993800 0.60229300 0.50000000 1.0
Zr Zr4 1 0.10229300 0.70006200 0.00000000 1.0
Zr Zr5 1 0.89770700 0.29993800 0.00000000 1.0
Zr Zr6 1 0.70006200 0.89770700 0.00000000 1.0
Zr Zr7 1 0.29993800 0.10229300 0.00000000 1.0
Zr Zr8 1 0.60229300 0.20006200 0.50000000 1.0
Zr Zr9 1 0.39770700 0.79993800 0.50000000 1.0
O O10 1 0.89850700 0.79217700 0.75820500 1.0
O O11 1 0.89850700 0.79217700 0.24179500 1.0
O O12 1 0.00000000 0.50000000 0.25000000 1.0
O O13 1 0.10149300 0.20782300 0.75820500 1.0
O O14 1 0.00000000 0.50000000 0.75000000 1.0
O O15 1 0.29217700 0.60149300 0.25820500 1.0
O O16 1 0.29217700 0.60149300 0.74179500 1.0
O O17 1 0.10149300 0.20782300 0.24179500 1.0
O O18 1 0.70782300 0.39850700 0.25820500 1.0
O O19 1 0.70782300 0.39850700 0.74179500 1.0
O O20 1 0.39850700 0.29217700 0.25820500 1.0
O O21 1 0.39850700 0.29217700 0.74179500 1.0
O O22 1 0.50000000 0.00000000 0.75000000 1.0
O O23 1 0.60149300 0.70782300 0.25820500 1.0
O O24 1 0.50000000 0.00000000 0.25000000 1.0
O O25 1 0.79217700 0.10149300 0.75820500 1.0
O O26 1 0.79217700 0.10149300 0.24179500 1.0
O O27 1 0.60149300 0.70782300 0.74179500 1.0
O O28 1 0.20782300 0.89850700 0.75820500 1.0
O O29 1 0.20782300 0.89850700 0.24179500 1.0
|
[
[
2.3721648307279986,
5.514014148180608e-16,
7.436381064602925
],
[
1.9033183129488902,
3.4827703325985584,
2.109207681673035
],
[
5.213176179553167,
2.3435109442802333,
7.442052072277526
],
[
3.3263230630117513,
4.674745913910083,
5.295907842758346
],
[
3.7901714294903073,
1.1515353629687097,
4.255351911192214
],
[
3.77155230789074,
4.02411925743975,
7.3819128097814115
],
[
6.22156684403357,
4.024119257439752,
8.474061577737235
],
[
2.372164830887029,
2.913140638439396,
4.246910204673817
],
[
0.8949276484684877,
1.8021620194390402,
1.0771981762133251
],
[
4.744329661615028,
2.913140638439396,
5.3043495492767425
],
[
2.7855714847225324,
5.206772788708269,
3.2148386450762048
],
[
5.235590765195024,
5.206772788708269,
4.306976770027276
],
[
3.3449421846113174,
1.8021620194390409,
2.169346944169149
],
[
1.880903727307034,
0.6195084881705223,
5.2442829839232825
],
[
4.330923007779526,
0.6195084881705231,
6.336421108874356
]
] |
[
[
4.744329661455997,
0,
2.1148786892058493
],
[
2.3721648310460606,
5.826281276878792,
1.0574393447447106
],
[
0,
0,
6.37894172
]
] |
[
65,
40,
40,
40,
40,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.638353
| 0
| 0.07647
| 87
| 87
|
[
"O",
"Tb",
"Zr"
] |
mp-753495
|
mp-753495
|
Sb3O7F
|
# generated using pymatgen
data_Sb3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38458812
_cell_length_b 6.38458812
_cell_length_c 3.83491700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 118.91206305
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O7F
_chemical_formula_sum 'Sb3 O7 F1'
_cell_volume 136.83897281
_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
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.69620700 0.30379300 0.00000000 1
Sb Sb2 1 0.30379300 0.69620700 0.00000000 1
O O3 1 0.33751800 0.04413800 0.00000000 1
O O4 1 0.04413800 0.33751800 0.00000000 1
O O5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.68579200 0.31420800 0.50000000 1
O O7 1 0.31420800 0.68579200 0.50000000 1
O O8 1 0.95586200 0.66248200 0.00000000 1
O O9 1 0.66248200 0.95586200 0.00000000 1
F F10 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sb3O7F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48928800
_cell_length_b 10.99731800
_cell_length_c 3.83491700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O7F
_chemical_formula_sum 'Sb6 O14 F2'
_cell_volume 273.67794547
_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
Sb Sb0 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb1 1 0.50000000 0.80379300 0.00000000 1.0
Sb Sb2 1 0.50000000 0.19620700 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.30379300 0.00000000 1.0
Sb Sb5 1 0.00000000 0.69620700 0.00000000 1.0
O O6 1 0.19082800 0.85331000 0.00000000 1.0
O O7 1 0.19082800 0.14669000 0.00000000 1.0
O O8 1 0.00000000 0.00000000 0.50000000 1.0
O O9 1 0.50000000 0.81420800 0.50000000 1.0
O O10 1 0.50000000 0.18579200 0.50000000 1.0
O O11 1 0.80917200 0.85331000 0.00000000 1.0
O O12 1 0.80917200 0.14669000 0.00000000 1.0
O O13 1 0.69082800 0.35331000 0.00000000 1.0
O O14 1 0.69082800 0.64669000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.31420800 0.50000000 1.0
O O17 1 0.00000000 0.68579200 0.50000000 1.0
O O18 1 0.30917200 0.35331000 0.00000000 1.0
O O19 1 0.30917200 0.64669000 0.00000000 1.0
F F20 1 0.50000000 0.00000000 0.00000000 1.0
F F21 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.834917,
1.6978476330846628,
3.5072662417745297
],
[
3.8349169999999995,
3.8909830282033293,
-0.20941382498793742
],
[
-1.510478184741466e-17,
0.24667980772792938,
2.018671072617727
],
[
3.834917,
1.8863309471366005,
-0.7600259106366227
],
[
1.9174585,
0,
1.1741047072614425e-16
],
[
1.9174585,
1.7560553044219773,
3.4086224041557616
],
[
1.9174584999999997,
3.8327753568660143,
-0.11076998736916975
],
[
3.8349169999999995,
3.702499714151392,
4.057878327423215
],
[
3.8349169999999995,
5.342150853560064,
1.2791813441688653
],
[
3.834917,
2.794415330643996,
1.6489262083932958
]
] |
[
[
3.834917,
0,
2.348209414522885e-16
],
[
-3.422171790161462e-16,
5.588830661287992,
-3.086735703213408
],
[
0,
0,
6.38458812
]
] |
[
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.798301
| 0
| 0.039982
| 65
| 65
|
[
"Sb",
"O",
"F"
] |
mp-10289
|
mp-10289
|
Ca(BC)2
|
# generated using pymatgen
data_Ca(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31353303
_cell_length_b 5.31353303
_cell_length_c 5.31353303
_cell_angle_alpha 119.35041708
_cell_angle_beta 119.35041708
_cell_angle_gamma 91.12884178
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BC)2
_chemical_formula_sum 'Ca2 B4 C4'
_cell_volume 107.09944665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.00000000 1
Ca Ca1 1 0.25000000 0.25000000 0.00000000 1
B B2 1 0.36106700 0.86106700 0.22213300 1
B B3 1 0.86106700 0.63893300 0.50000000 1
B B4 1 0.13893300 0.36106700 0.50000000 1
B B5 1 0.63893300 0.13893300 0.77786700 1
C C6 1 0.65930100 0.84069900 0.50000000 1
C C7 1 0.15930100 0.65930100 0.81860100 1
C C8 1 0.34069900 0.15930100 0.50000000 1
C C9 1 0.84069900 0.34069900 0.18139900 1
|
# generated using pymatgen
data_Ca(BC)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36561800
_cell_length_b 5.36561800
_cell_length_c 7.44008199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(BC)2
_chemical_formula_sum 'Ca4 B8 C8'
_cell_volume 214.19889284
_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 0.00000000 0.75000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.25000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.25000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.75000000 1.0
B B4 1 0.86106650 0.36106650 0.00000000 1.0
B B5 1 0.36106650 0.13893350 0.00000000 1.0
B B6 1 0.13893350 0.36106650 0.50000000 1.0
B B7 1 0.63893350 0.13893350 0.50000000 1.0
B B8 1 0.36106650 0.86106650 0.50000000 1.0
B B9 1 0.86106650 0.63893350 0.50000000 1.0
B B10 1 0.63893350 0.86106650 0.00000000 1.0
B B11 1 0.13893350 0.63893350 0.00000000 1.0
C C12 1 0.15930100 0.34069900 0.00000000 1.0
C C13 1 0.15930100 0.65930100 0.50000000 1.0
C C14 1 0.34069900 0.15930100 0.50000000 1.0
C C15 1 0.34069900 0.84069900 0.00000000 1.0
C C16 1 0.65930100 0.84069900 0.50000000 1.0
C C17 1 0.65930100 0.15930100 0.00000000 1.0
C C18 1 0.84069900 0.65930100 0.00000000 1.0
C C19 1 0.84069900 0.34069900 0.50000000 1.0
|
[
[
2.3463550208931876,
3.2639643934829445,
1.3022131357412838
],
[
3.8697709588436915,
1.0879881311609816,
-1.3022131362809592
],
[
1.6559501413488031,
2.7806104343808427,
-1.3545507747725039
],
[
1.892433970894917,
0.6046298201063542,
0.6017847204417126
],
[
-0.30778691897698196,
3.747322704537572,
2.002641551310693
],
[
-0.0713030894308681,
1.571342090263084,
3.9589770465249097
],
[
1.2776868906218743,
1.4827058731936607,
-0.49142654781856765
],
[
-1.7213259120425495,
3.658686487468149,
1.2498754974106887
],
[
0.30696016129606096,
2.8692466514502653,
3.095852819570974
],
[
3.305972963960485,
0.6932660371757773,
1.354550774341717
]
] |
[
[
4.631478927818944,
0,
-2.6044262722920806
],
[
-3.0468318759010087,
4.351952524643926,
-0.10468048595551337
],
[
0,
0,
5.313533029999999
]
] |
[
20,
20,
5,
5,
5,
5,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.331917
| 0.6178
| 0
| 140
| 140
|
[
"Ca",
"B",
"C"
] |
mp-1227288
|
mp-1227288
|
Ce2In3Cu
|
# generated using pymatgen
data_Ce2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68888300
_cell_length_b 4.84436080
_cell_length_c 8.41346418
_cell_angle_alpha 90.03604046
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2In3Cu
_chemical_formula_sum 'Ce2 In3 Cu1'
_cell_volume 150.35093272
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00001700 0.01326700 1
Ce Ce1 1 0.00000000 0.50016500 0.49235000 1
In In2 1 0.50000000 0.49991800 0.83600200 1
In In3 1 0.50000000 0.49964100 0.18042400 1
In In4 1 0.50000000 0.00017900 0.64918500 1
Cu Cu5 1 0.50000000 0.99988100 0.32877200 1
|
# generated using pymatgen
data_Ce2In3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68888300
_cell_length_b 4.84436080
_cell_length_c 8.41346418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2In3Cu
_chemical_formula_sum 'Ce2 In3 Cu1'
_cell_volume 150.35096236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.01326700 1.0
Ce Ce1 1 0.00000000 0.00000000 0.49235000 1.0
In In2 1 0.50000000 0.00000000 0.83600200 1.0
In In3 1 0.50000000 0.00000000 0.18042400 1.0
In In4 1 0.50000000 0.50000000 0.64918500 1.0
Cu Cu5 1 0.50000000 0.50000000 0.32877200 1.0
|
[
[
-5.0427353078547725e-21,
0.00008235411730738563,
0.11162137747327998
],
[
-1.4836468854430484e-16,
2.4229792401793255,
4.140844975054292
],
[
1.8444414999999998,
2.4217826832984475,
7.032149520103574
],
[
1.8444414999999998,
2.4204407956223215,
1.5164683439881257
],
[
1.8444415,
0.0008671404116483545,
5.461894198240499
],
[
1.8444414999999998,
4.843783362789768,
2.7630645856523812
]
] |
[
[
3.688883,
0,
2.258789379189543e-16
],
[
-2.9663148869733957e-16,
4.8443598416109195,
-0.003047222354038908
],
[
0,
0,
8.41346418
]
] |
[
58,
58,
49,
49,
49,
29
] |
[
1,
1,
1
] | -0.300837
| 0
| 0.061348
| 25
| 25
|
[
"Ce",
"Cu",
"In"
] |
mp-1219181
|
mp-1219181
|
Sm2Si3Pd
|
# generated using pymatgen
data_Sm2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76448342
_cell_length_b 7.76448342
_cell_length_c 7.76448342
_cell_angle_alpha 150.18908514
_cell_angle_beta 148.35595418
_cell_angle_gamma 44.02846208
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si3Pd
_chemical_formula_sum 'Sm2 Si3 Pd1'
_cell_volume 121.74145374
_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 0.13150600 0.13150600 0.00000000 1
Sm Sm1 1 0.36910600 0.86910600 0.50000000 1
Si Si2 1 0.70392400 0.70392400 0.00000000 1
Si Si3 1 0.54026400 0.54026400 0.00000000 1
Si Si4 1 0.79498200 0.29498200 0.50000000 1
Pd Pd5 1 0.96021800 0.46021800 0.50000000 1
|
# generated using pymatgen
data_Sm2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99443600
_cell_length_b 4.23397400
_cell_length_c 14.39676201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si3Pd
_chemical_formula_sum 'Sm4 Si6 Pd2'
_cell_volume 243.48290785
_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
Sm Sm0 1 0.50000000 0.50000000 0.36849400 1.0
Sm Sm1 1 0.00000000 0.50000000 0.13089400 1.0
Sm Sm2 1 0.00000000 0.00000000 0.86849400 1.0
Sm Sm3 1 0.50000000 0.00000000 0.63089400 1.0
Si Si4 1 0.00000000 0.00000000 0.29607600 1.0
Si Si5 1 0.00000000 0.00000000 0.45973600 1.0
Si Si6 1 0.50000000 0.00000000 0.20501800 1.0
Si Si7 1 0.50000000 0.50000000 0.79607600 1.0
Si Si8 1 0.50000000 0.50000000 0.95973600 1.0
Si Si9 1 0.00000000 0.50000000 0.70501800 1.0
Pd Pd10 1 0.50000000 0.00000000 0.03978200 1.0
Pd Pd11 1 0.00000000 0.50000000 0.53978200 1.0
|
[
[
3.0855433543388187,
3.5277850047461605,
3.8273974885951567
],
[
0.3113948229986031,
2.562664097603811,
1.1698593384672031
],
[
1.0518844507609972,
1.2026478859557161,
3.9517575618176073
],
[
1.6333277599503409,
1.8674277161868487,
6.136144822409715
],
[
2.658392782226155,
0.8327742345981071,
2.222662763811126
],
[
2.0713503366853354,
0.16159276063946565,
0.017240465196939992
]
] |
[
[
3.8600295536569877,
0,
-1.027468159192769
],
[
-0.3072780616042873,
4.0619566798920435,
-1.1543933368495793
],
[
0,
0,
7.76448342
]
] |
[
62,
62,
14,
14,
14,
46
] |
[
1,
1,
1
] | -0.86794
| 0
| 0
| 44
| 44
|
[
"Pd",
"Si",
"Sm"
] |
mp-44
|
mp-44
|
U
|
# generated using pymatgen
data_U
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22102110
_cell_length_b 3.22102110
_cell_length_c 4.90964600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 128.30413893
_symmetry_Int_Tables_number 1
_chemical_formula_structural U
_chemical_formula_sum U2
_cell_volume 39.97223741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.90098300 0.09901700 0.25000000 1
U U1 1 0.09901700 0.90098300 0.75000000 1
|
# generated using pymatgen
data_U
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80862800
_cell_length_b 5.79754400
_cell_length_c 4.90964600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U
_chemical_formula_sum U4
_cell_volume 79.94447488
_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
U U0 1 0.00000000 0.09901700 0.75000000 1.0
U U1 1 0.50000000 0.40098300 0.25000000 1.0
U U2 1 0.50000000 0.59901700 0.75000000 1.0
U U3 1 0.00000000 0.90098300 0.25000000 1.0
|
[
[
-3.2390127260525393e-18,
0.5740554144612157,
3.6822345000000003
],
[
1.404314000649146,
2.324716586615447,
1.227411500000001
]
] |
[
[
2.8086280012982923,
0,
7.956195595189388e-16
],
[
-1.4043140006491468,
2.898772001076663,
1.9723065900505434e-16
],
[
0,
0,
4.909646
]
] |
[
92,
92
] |
[
1,
1,
1
] | 0
| 0
| 0
| 63
| 63
|
[
"U"
] |
mp-1206039
|
mp-1206039
|
Rb2SnF6
|
# generated using pymatgen
data_Rb2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39054117
_cell_length_b 6.39054117
_cell_length_c 6.39054117
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnF6
_chemical_formula_sum 'Rb2 Sn1 F6'
_cell_volume 184.54314358
_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 0.25000000 0.25000000 0.25000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Sn Sn2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.77828400 0.22171600 0.22171600 1
F F4 1 0.22171600 0.77828400 0.77828400 1
F F5 1 0.22171600 0.77828400 0.22171600 1
F F6 1 0.77828400 0.22171600 0.77828400 1
F F7 1 0.22171600 0.22171600 0.77828400 1
F F8 1 0.77828400 0.77828400 0.22171600 1
|
# generated using pymatgen
data_Rb2SnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.03758999
_cell_length_b 9.03758999
_cell_length_c 9.03758999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2SnF6
_chemical_formula_sum 'Rb8 Sn4 F24'
_cell_volume 738.17257275
_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 0.75000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.25000000 1.0
Sn Sn8 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn10 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn11 1 0.50000000 0.50000000 0.00000000 1.0
F F12 1 0.00000000 0.22171600 0.00000000 1.0
F F13 1 0.00000000 0.77828400 0.00000000 1.0
F F14 1 0.00000000 0.50000000 0.72171600 1.0
F F15 1 0.00000000 0.50000000 0.27828400 1.0
F F16 1 0.72171600 0.50000000 0.00000000 1.0
F F17 1 0.77828400 0.00000000 0.00000000 1.0
F F18 1 0.00000000 0.72171600 0.50000000 1.0
F F19 1 0.00000000 0.27828400 0.50000000 1.0
F F20 1 0.00000000 0.00000000 0.22171600 1.0
F F21 1 0.00000000 0.00000000 0.77828400 1.0
F F22 1 0.72171600 0.00000000 0.50000000 1.0
F F23 1 0.77828400 0.50000000 0.50000000 1.0
F F24 1 0.50000000 0.22171600 0.50000000 1.0
F F25 1 0.50000000 0.77828400 0.50000000 1.0
F F26 1 0.50000000 0.50000000 0.22171600 1.0
F F27 1 0.50000000 0.50000000 0.77828400 1.0
F F28 1 0.22171600 0.50000000 0.50000000 1.0
F F29 1 0.27828400 0.00000000 0.50000000 1.0
F F30 1 0.50000000 0.72171600 0.00000000 1.0
F F31 1 0.50000000 0.27828400 0.00000000 1.0
F F32 1 0.50000000 0.00000000 0.72171600 1.0
F F33 1 0.50000000 0.00000000 0.27828400 1.0
F F34 1 0.22171600 0.00000000 0.00000000 1.0
F F35 1 0.27828400 0.50000000 0.00000000 1.0
|
[
[
5.5343709971503285,
3.913391261687152,
9.585811755
],
[
1.8447903323834411,
1.3044637538957193,
3.195270585
],
[
0,
0,
0
],
[
2.6628293990528977,
4.060973072947897,
4.612155811047721
],
[
4.716331930480873,
1.1568819426349732,
8.16892652895228
],
[
2.662829399052898,
4.060973072947898,
8.16892652895228
],
[
4.716331930480873,
1.1568819426349726,
4.612155811047721
],
[
1.636078133338909,
1.1568819426349726,
6.39054117
],
[
5.743083196194861,
4.060973072947899,
6.3905411700000005
]
] |
[
[
5.5343709971503285,
0,
3.1952705850000007
],
[
1.8447903323834427,
5.2178550155828685,
3.1952705850000003
],
[
0,
0,
6.390541169999999
]
] |
[
37,
37,
50,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.01549
| 5.3825
| 0.017689
| 225
| 225
|
[
"F",
"Rb",
"Sn"
] |
mp-1021492
|
mp-1021492
|
Cd4SF6
|
# generated using pymatgen
data_Cd4SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.81208474
_cell_length_b 12.81208474
_cell_length_c 12.81208479
_cell_angle_alpha 17.52382160
_cell_angle_beta 17.52382160
_cell_angle_gamma 17.52382083
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4SF6
_chemical_formula_sum 'Cd4 S1 F6'
_cell_volume 166.41402839
_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
Cd Cd0 1 0.79173700 0.79173700 0.79173700 1
Cd Cd1 1 0.20826300 0.20826300 0.20826300 1
Cd Cd2 1 0.37402300 0.37402300 0.37402300 1
Cd Cd3 1 0.62597700 0.62597700 0.62597700 1
S S4 1 0.00000000 0.00000000 0.00000000 1
F F5 1 0.85426700 0.85426700 0.85426700 1
F F6 1 0.14573300 0.14573300 0.14573300 1
F F7 1 0.56299300 0.56299300 0.56299300 1
F F8 1 0.43700700 0.43700700 0.43700700 1
F F9 1 0.27036000 0.27036000 0.27036000 1
F F10 1 0.72964000 0.72964000 0.72964000 1
|
# generated using pymatgen
data_Cd4SF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90330009
_cell_length_b 3.90330009
_cell_length_c 37.83699759
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd4SF6
_chemical_formula_sum 'Cd12 S3 F18'
_cell_volume 499.24207778
_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
Cd Cd0 1 0.00000000 0.00000000 0.79173700 1.0
Cd Cd1 1 0.33333333 0.66666667 0.87492967 1.0
Cd Cd2 1 0.66666667 0.33333333 0.70735633 1.0
Cd Cd3 1 0.66666667 0.33333333 0.95931033 1.0
Cd Cd4 1 0.66666667 0.33333333 0.12507033 1.0
Cd Cd5 1 0.00000000 0.00000000 0.20826300 1.0
Cd Cd6 1 0.33333333 0.66666667 0.04068967 1.0
Cd Cd7 1 0.33333333 0.66666667 0.29264367 1.0
Cd Cd8 1 0.33333333 0.66666667 0.45840367 1.0
Cd Cd9 1 0.66666667 0.33333333 0.54159633 1.0
Cd Cd10 1 0.00000000 0.00000000 0.37402300 1.0
Cd Cd11 1 0.00000000 0.00000000 0.62597700 1.0
S S12 1 0.00000000 0.00000000 0.00000000 1.0
S S13 1 0.66666667 0.33333333 0.33333333 1.0
S S14 1 0.33333333 0.66666667 0.66666667 1.0
F F15 1 0.00000000 0.00000000 0.85426700 1.0
F F16 1 0.33333333 0.66666667 0.81239967 1.0
F F17 1 0.66666667 0.33333333 0.89632633 1.0
F F18 1 0.66666667 0.33333333 0.77034033 1.0
F F19 1 0.33333333 0.66666667 0.93702667 1.0
F F20 1 0.00000000 0.00000000 0.72964000 1.0
F F21 1 0.66666667 0.33333333 0.18760033 1.0
F F22 1 0.00000000 0.00000000 0.14573300 1.0
F F23 1 0.33333333 0.66666667 0.22965967 1.0
F F24 1 0.33333333 0.66666667 0.10367367 1.0
F F25 1 0.00000000 0.00000000 0.27036000 1.0
F F26 1 0.66666667 0.33333333 0.06297333 1.0
F F27 1 0.33333333 0.66666667 0.52093367 1.0
F F28 1 0.66666667 0.33333333 0.47906633 1.0
F F29 1 0.00000000 0.00000000 0.56299300 1.0
F F30 1 0.00000000 0.00000000 0.43700700 1.0
F F31 1 0.66666667 0.33333333 0.60369333 1.0
F F32 1 0.33333333 0.66666667 0.39630667 1.0
|
[
[
4.5452048722248195,
2.665736394556175,
8.946359945504977
],
[
1.195596520440699,
0.7012104508687264,
5.054895366582114
],
[
2.147191759288935,
1.2593155599663577,
11.692903537952068
],
[
3.593609633376584,
2.1076312854585435,
2.3083517741350206
],
[
0,
0,
0
],
[
4.904177183308195,
2.876271580800594,
6.617299792494981
],
[
0.8366242093573241,
0.49067526462430705,
7.383955519592109
],
[
3.2320309984609383,
1.895567505346301,
4.6543221032119675
],
[
2.50877039420458,
1.4713793400785995,
9.346933208875122
],
[
1.5520830645210497,
0.9102877491290763,
2.7419632008782657
],
[
4.188718328144469,
2.456659096295824,
11.259292111208822
]
] |
[
[
3.8577481313441893,
0,
0.594585261043543
],
[
1.883053261321329,
3.3669468454249007,
0.594585261043543
],
[
0,
0,
12.81208479
]
] |
[
48,
48,
48,
48,
16,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.162667
| 0.7919
| 0.027701
| 166
| 166
|
[
"Cd",
"F",
"S"
] |
mp-19033
|
mp-19033
|
WO3
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.35897700
_cell_length_b 5.41479800
_cell_length_c 7.72494136
_cell_angle_alpha 89.08578064
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 224.13209807
_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
W W0 1 0.75601100 0.25118800 0.23031300 1
W W1 1 0.25601100 0.74881200 0.26968700 1
W W2 1 0.24398900 0.74881200 0.76968700 1
W W3 1 0.74398900 0.25118800 0.73031300 1
O O4 1 0.52812800 0.52983400 0.72336900 1
O O5 1 0.19653700 0.74943500 0.50445300 1
O O6 1 0.47187200 0.47016600 0.27663100 1
O O7 1 0.52831700 0.97306800 0.27671200 1
O O8 1 0.30346300 0.74943500 0.00445300 1
O O9 1 0.47168300 0.02693200 0.72328800 1
O O10 1 0.97187200 0.52983400 0.22336900 1
O O11 1 0.02831700 0.02693200 0.22328800 1
O O12 1 0.97168300 0.97306800 0.77671200 1
O O13 1 0.02812800 0.47016600 0.77663100 1
O O14 1 0.80346300 0.25056500 0.49554700 1
O O15 1 0.69653700 0.25056500 0.99554700 1
|
# generated using pymatgen
data_WO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41479800
_cell_length_b 5.35897700
_cell_length_c 7.72494136
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.91421936
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural WO3
_chemical_formula_sum 'W4 O12'
_cell_volume 224.13209814
_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
W W0 1 0.74881200 0.24398900 0.23031300 1.0
W W1 1 0.25118800 0.74398900 0.26968700 1.0
W W2 1 0.25118800 0.75601100 0.76968700 1.0
W W3 1 0.74881200 0.25601100 0.73031300 1.0
O O4 1 0.47016600 0.47187200 0.72336900 1.0
O O5 1 0.25056500 0.80346300 0.50445300 1.0
O O6 1 0.52983400 0.52812800 0.27663100 1.0
O O7 1 0.02693200 0.47168300 0.27671200 1.0
O O8 1 0.25056500 0.69653700 0.00445300 1.0
O O9 1 0.97306800 0.52831700 0.72328800 1.0
O O10 1 0.47016600 0.02812800 0.22336900 1.0
O O11 1 0.97306800 0.97168300 0.22328800 1.0
O O12 1 0.02693200 0.02831700 0.77671200 1.0
O O13 1 0.52983400 0.97187200 0.77663100 1.0
O O14 1 0.74943500 0.19653700 0.49554700 1.0
O O15 1 0.74943500 0.30346300 0.99554700 1.0
|
[
[
1.307531439253,
4.054149575351748,
1.7144603592567185
],
[
3.9870199392530004,
1.3599591399890156,
2.061614723198155
],
[
4.051445560747,
1.3599591399890156,
5.924085403198156
],
[
1.3719570607469997,
4.054149575351748,
5.576931039256718
],
[
2.528751194944,
2.545529838256905,
5.547362834126438
],
[
4.305739737351001,
1.3565861502593588,
3.875222130977186
],
[
2.8302258050559996,
2.8685788770838587,
2.0911829283284353
],
[
2.527738348291,
0.14581277592155723,
2.1352571673752347
],
[
3.732725762649,
1.3565861502593588,
0.012751450977185498
],
[
2.831238651708999,
5.268295939419207,
5.503288595079639
],
[
0.15073730505600005,
2.545529838256905,
1.684892154126438
],
[
5.2072268482910005,
5.268295939419207,
1.6408179150796387
],
[
0.15175015170899903,
0.14581277592155723,
5.997727847375234
],
[
5.208239694944,
2.8685788770838587,
5.953653608328436
],
[
1.0532372626489996,
4.057522565081406,
3.7633236314776886
],
[
1.626251237351,
4.057522565081406,
7.625794311477688
]
] |
[
[
5.358977,
0,
3.281427014877143e-16
],
[
-3.3151854542389276e-16,
5.414108715340764,
-0.08639559754512693
],
[
0,
0,
7.72494136
]
] |
[
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.183615
| 1.5648
| 0.001333
| 14
| 14
|
[
"W",
"O"
] |
mp-555726
|
mp-555726
|
NaClO3
|
# generated using pymatgen
data_NaClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23999300
_cell_length_b 7.23999300
_cell_length_c 7.23999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaClO3
_chemical_formula_sum 'Na4 Cl4 O12'
_cell_volume 379.50232323
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.08197900 0.41802100 0.58197900 1
Na Na1 1 0.41802100 0.58197900 0.08197900 1
Na Na2 1 0.91802100 0.91802100 0.91802100 1
Na Na3 1 0.58197900 0.08197900 0.41802100 1
Cl Cl4 1 0.26618300 0.76618300 0.73381700 1
Cl Cl5 1 0.76618300 0.73381700 0.26618300 1
Cl Cl6 1 0.73381700 0.26618300 0.76618300 1
Cl Cl7 1 0.23381700 0.23381700 0.23381700 1
O O8 1 0.25033200 0.83890500 0.92889800 1
O O9 1 0.42889800 0.24966800 0.16109500 1
O O10 1 0.74966800 0.33890600 0.57110200 1
O O11 1 0.92889800 0.25033200 0.83890500 1
O O12 1 0.07110200 0.75033200 0.66109500 1
O O13 1 0.83890500 0.92889800 0.25033200 1
O O14 1 0.33890600 0.57110200 0.74966800 1
O O15 1 0.75033200 0.66109500 0.07110200 1
O O16 1 0.66109500 0.07110200 0.75033200 1
O O17 1 0.57110200 0.74966800 0.33890600 1
O O18 1 0.16109500 0.42889800 0.24966800 1
O O19 1 0.24966800 0.16109500 0.42889800 1
|
# generated using pymatgen
data_NaClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23999300
_cell_length_b 7.23999300
_cell_length_c 7.23999300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaClO3
_chemical_formula_sum 'Na4 Cl4 O12'
_cell_volume 379.50232323
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.08197900 0.41802100 0.58197900 1.0
Na Na1 1 0.41802100 0.58197900 0.08197900 1.0
Na Na2 1 0.91802100 0.91802100 0.91802100 1.0
Na Na3 1 0.58197900 0.08197900 0.41802100 1.0
Cl Cl4 1 0.26618300 0.76618300 0.73381700 1.0
Cl Cl5 1 0.76618300 0.73381700 0.26618300 1.0
Cl Cl6 1 0.73381700 0.26618300 0.76618300 1.0
Cl Cl7 1 0.23381700 0.23381700 0.23381700 1.0
O O8 1 0.25033200 0.83890500 0.92889800 1.0
O O9 1 0.42889800 0.24966800 0.16109500 1.0
O O10 1 0.74966800 0.33890500 0.57110200 1.0
O O11 1 0.92889800 0.25033200 0.83890500 1.0
O O12 1 0.07110200 0.75033200 0.66109500 1.0
O O13 1 0.83890500 0.92889800 0.25033200 1.0
O O14 1 0.33890500 0.57110200 0.74966800 1.0
O O15 1 0.75033200 0.66109500 0.07110200 1.0
O O16 1 0.66109500 0.07110200 0.75033200 1.0
O O17 1 0.57110200 0.74966800 0.33890500 1.0
O O18 1 0.16109500 0.42889800 0.24966800 1.0
O O19 1 0.24966800 0.16109500 0.42889800 1.0
|
[
[
0.5935273861469997,
3.026469113853,
4.213523886147001
],
[
3.0264691138529995,
4.213523886147001,
0.5935273861470004
],
[
6.646465613853,
6.646465613853,
6.6464656138530005
],
[
4.213523886147001,
0.593527386147,
3.026469113853
],
[
1.9271630567189997,
5.5471595567189995,
5.312829943281001
],
[
5.5471595567189995,
5.312829943281001,
1.9271630567190008
],
[
5.312829943281001,
1.9271630567190001,
5.547159556719
],
[
1.692833443281,
1.692833443281,
1.6928334432810002
],
[
1.8124019276759995,
6.073666327665,
6.725215017714
],
[
3.105218517714,
1.8075945723240001,
1.1663266723350003
],
[
5.427591072324,
2.453677067658,
4.134774482286001
],
[
6.725215017714,
1.812401927676,
6.073666327665001
],
[
0.5147779822859997,
5.4323984276760005,
4.786323172335
],
[
6.073666327665,
6.725215017714,
1.8124019276760008
],
[
2.4536770676579995,
4.134774482286,
5.427591072324001
],
[
5.4323984276760005,
4.786323172335,
0.5147779822860006
],
[
4.786323172335,
0.514777982286,
5.4323984276760005
],
[
4.134774482286,
5.427591072324,
2.4536770676580004
],
[
1.1663266723349996,
3.105218517714,
1.8075945723240003
],
[
1.8075945723240001,
1.1663266723349999,
3.1052185177140004
]
] |
[
[
7.239993,
0,
4.4332171266496217e-16
],
[
-4.4332171266496217e-16,
7.239993,
4.4332171266496217e-16
],
[
0,
0,
7.239993
]
] |
[
11,
11,
11,
11,
17,
17,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.049259
| 5.7371
| 0.068451
| 198
| 198
|
[
"Cl",
"Na",
"O"
] |
mp-675902
|
mp-675902
|
YCuSe2
|
# generated using pymatgen
data_YCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09707969
_cell_length_b 4.09707969
_cell_length_c 6.45088300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999495
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSe2
_chemical_formula_sum 'Y1 Cu1 Se2'
_cell_volume 93.77749786
_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 0.48748800 1
Cu Cu1 1 0.66666700 0.33333300 0.87421400 1
Se Se2 1 0.33333300 0.66666700 0.76137700 1
Se Se3 1 0.66666700 0.33333300 0.25092100 1
|
# generated using pymatgen
data_YCuSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.09707969
_cell_length_b 4.09707969
_cell_length_c 6.45088300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCuSe2
_chemical_formula_sum 'Y1 Cu1 Se2'
_cell_volume 93.77749322
_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 0.48748800 1.0
Cu Cu1 1 0.66666667 0.33333333 0.87421400 1.0
Se Se2 1 0.33333333 0.66666667 0.76137700 1.0
Se Se3 1 0.66666667 0.33333333 0.25092100 1.0
|
[
[
0,
0,
3.3061549480960006
],
[
3.6648165973288863e-16,
2.365450001727342,
0.8114307690380003
],
[
2.0485400013665265,
1.1827250008636707,
1.539329054109002
],
[
3.6648165973288863e-16,
2.365450001727342,
4.832220986757001
]
] |
[
[
4.097080002733052,
0,
1.1606083061129899e-15
],
[
-2.0485400013665256,
3.5481750025910124,
2.508737764105065e-16
],
[
0,
0,
6.450883
]
] |
[
39,
29,
34,
34
] |
[
1,
1,
1
] | -1.452902
| 1.1056
| 0.009755
| 156
| 156
|
[
"Y",
"Cu",
"Se"
] |
mp-18863
|
mp-18863
|
PrCrO4
|
# generated using pymatgen
data_PrCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20393175
_cell_length_b 6.20393175
_cell_length_c 6.20393175
_cell_angle_alpha 105.83990101
_cell_angle_beta 105.83990101
_cell_angle_gamma 117.00700642
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCrO4
_chemical_formula_sum 'Pr2 Cr2 O8'
_cell_volume 181.39984496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.25000000 0.75000000 0.50000000 1
Cr Cr2 1 0.75000000 0.25000000 0.50000000 1
Cr Cr3 1 0.50000000 0.50000000 0.00000000 1
O O4 1 0.33255100 0.51208100 0.17953000 1
O O5 1 0.40302000 0.08255100 0.32047000 1
O O6 1 0.76208100 0.08255100 0.67953000 1
O O7 1 0.33255100 0.15302000 0.82047000 1
O O8 1 0.84698000 0.66744900 0.17953000 1
O O9 1 0.91744900 0.23791900 0.32047000 1
O O10 1 0.91744900 0.59698000 0.67953000 1
O O11 1 0.48791900 0.66744900 0.82047000 1
|
# generated using pymatgen
data_PrCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48107600
_cell_length_b 7.48107600
_cell_length_c 6.48244400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrCrO4
_chemical_formula_sum 'Pr4 Cr4 O16'
_cell_volume 362.79969058
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.75000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr2 1 0.50000000 0.00000000 0.25000000 1.0
Pr Pr3 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr5 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr6 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr7 1 0.50000000 0.00000000 0.75000000 1.0
O O8 1 0.17953000 0.50000000 0.41744900 1.0
O O9 1 0.50000000 0.32047000 0.16744900 1.0
O O10 1 0.50000000 0.67953000 0.16744900 1.0
O O11 1 0.32047000 0.00000000 0.91744900 1.0
O O12 1 0.00000000 0.67953000 0.08255100 1.0
O O13 1 0.32047000 0.50000000 0.83255100 1.0
O O14 1 0.67953000 0.50000000 0.83255100 1.0
O O15 1 0.50000000 0.82047000 0.58255100 1.0
O O16 1 0.67953000 0.00000000 0.91744900 1.0
O O17 1 0.00000000 0.82047000 0.66744900 1.0
O O18 1 0.00000000 0.17953000 0.66744900 1.0
O O19 1 0.82047000 0.50000000 0.41744900 1.0
O O20 1 0.50000000 0.17953000 0.58255100 1.0
O O21 1 0.82047000 0.00000000 0.33255100 1.0
O O22 1 0.17953000 0.00000000 0.33255100 1.0
O O23 1 0.00000000 0.32047000 0.08255100 1.0
|
[
[
0,
0,
0
],
[
3.624056042337892,
1.2247716384357652,
1.4086010075818607
],
[
-1.064545756473588,
3.6743149153072965,
1.4086010075648794
],
[
1.2797551429321519,
2.449543276871531,
4.51056688257337
],
[
1.0963523406598281,
4.149423430202744,
-1.450687302372725
],
[
0.4355433626456244,
4.494666958731573,
1.6512813898268965
],
[
-1.7074574403671297,
4.494662059645018,
0.03171442776199009
],
[
2.320332820919859,
2.390357412215761,
3.133674098844828
],
[
-0.22033397618705997,
1.6291912334472558,
4.267886500311352
],
[
-0.8811429542012644,
1.974434761976083,
1.1659234425109746
],
[
-2.105123434461295,
3.7335007799630664,
2.785493791293421
],
[
1.9226668268256941,
1.629196132533809,
-0.31647828762374086
]
] |
[
[
5.968356941743631,
0,
-1.6933648674096486
],
[
-3.408846655879327,
4.899086553743062,
-1.6933648674436115
],
[
0,
0,
6.20393175
]
] |
[
59,
59,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.728589
| 0.3362
| 0
| 141
| 141
|
[
"Cr",
"O",
"Pr"
] |
mp-28864
|
mp-28864
|
Y6IrI10
|
# generated using pymatgen
data_Y6IrI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75711400
_cell_length_b 9.71145606
_cell_length_c 9.81724780
_cell_angle_alpha 107.27483253
_cell_angle_beta 96.92377384
_cell_angle_gamma 104.53352271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6IrI10
_chemical_formula_sum 'Y6 Ir1 I10'
_cell_volume 668.20710485
_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 0.11511100 0.04241700 0.75762100 1
Y Y1 1 0.88488900 0.95758300 0.24237900 1
Y Y2 1 0.96962500 0.27937200 0.08251300 1
Y Y3 1 0.03037500 0.72062800 0.91748700 1
Y Y4 1 0.35096800 0.12583600 0.16729000 1
Y Y5 1 0.64903200 0.87416400 0.83271000 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
I I7 1 0.35065300 0.45158700 0.27243300 1
I I8 1 0.64934700 0.54841300 0.72756700 1
I I9 1 0.25886600 0.08808300 0.46275200 1
I I10 1 0.74113400 0.91191700 0.53724800 1
I I11 1 0.08562000 0.37222300 0.82144300 1
I I12 1 0.91438000 0.62777700 0.17855700 1
I I13 1 0.45305000 0.81548400 0.09080300 1
I I14 1 0.54695000 0.18451600 0.90919700 1
I I15 1 0.78111200 0.25818400 0.34535400 1
I I16 1 0.21888800 0.74181600 0.65464600 1
|
# generated using pymatgen
data_Y6IrI10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75711400
_cell_length_b 9.71145606
_cell_length_c 9.81724780
_cell_angle_alpha 107.27483253
_cell_angle_beta 96.92377384
_cell_angle_gamma 104.53352271
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6IrI10
_chemical_formula_sum 'Y6 Ir1 I10'
_cell_volume 668.20710491
_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 0.11511100 0.04241700 0.75762100 1.0
Y Y1 1 0.88488900 0.95758300 0.24237900 1.0
Y Y2 1 0.96962500 0.27937200 0.08251300 1.0
Y Y3 1 0.03037500 0.72062800 0.91748700 1.0
Y Y4 1 0.35096800 0.12583600 0.16729000 1.0
Y Y5 1 0.64903200 0.87416400 0.83271000 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
I I7 1 0.35065300 0.45158700 0.27243300 1.0
I I8 1 0.64934700 0.54841300 0.72756700 1.0
I I9 1 0.25886600 0.08808300 0.46275200 1.0
I I10 1 0.74113400 0.91191700 0.53724800 1.0
I I11 1 0.08562000 0.37222300 0.82144300 1.0
I I12 1 0.91438000 0.62777700 0.17855700 1.0
I I13 1 0.45305000 0.81548400 0.09080300 1.0
I I14 1 0.54695000 0.18451600 0.90919700 1.0
I I15 1 0.78111200 0.25818400 0.34535400 1.0
I I16 1 0.21888800 0.74181600 0.65464600 1.0
|
[
[
0.7674309603889332,
0.37492107043892214,
7.207786487807812
],
[
4.127954762611744,
8.46401309366797,
-1.2095190418142971
],
[
6.682957664741346,
2.4693507152948713,
-0.902328395190922
],
[
-1.7875719417406692,
6.369583448812023,
6.900595841184438
],
[
2.349654749316173,
1.112256119474555,
0.9512388900645002
],
[
2.545730973684504,
7.726678044632339,
5.047028555929014
],
[
0,
0,
0
],
[
1.4334457907453533,
3.99154776236654,
1.0443248254720099
],
[
3.4619399322553237,
4.847386401740354,
4.953942620521505
],
[
1.7463223573705788,
0.7785598379770274,
4.046862841913286
],
[
3.1490633656300973,
8.060374326129866,
1.951404604080229
],
[
-0.38482400440301934,
3.2900545913663604,
6.910802616418976
],
[
5.280209727403696,
5.548879572740534,
-0.9125351704254606
],
[
1.2011695741881014,
7.208009387882546,
-1.883966007433955
],
[
3.694216148812575,
1.6309247762243477,
7.88223345342747
],
[
5.290740618300993,
2.2820713782257744,
1.9154307431738813
],
[
-0.39535489530031653,
6.55686278588112,
4.082836702819633
]
] |
[
[
7.700544531548868,
0,
-0.9351104355255568
],
[
-2.805158808548191,
8.838934164106893,
-2.8838699184809284
],
[
0,
0,
9.8172478
]
] |
[
39,
39,
39,
39,
39,
39,
77,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.51178
| 0.0655
| 0
| 2
| 2
|
[
"I",
"Ir",
"Y"
] |
mp-255
|
mp-255
|
NaHg
|
# generated using pymatgen
data_NaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54550797
_cell_length_b 6.54550797
_cell_length_c 5.39605100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.20913388
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHg
_chemical_formula_sum 'Na4 Hg4'
_cell_volume 214.03499347
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.82633700 0.17366300 0.75000000 1
Na Na1 1 0.17366300 0.82633700 0.25000000 1
Na Na2 1 0.37391500 0.62608500 0.75000000 1
Na Na3 1 0.62608500 0.37391500 0.25000000 1
Hg Hg4 1 0.69353900 0.88098400 0.25000000 1
Hg Hg5 1 0.30646100 0.11901600 0.75000000 1
Hg Hg6 1 0.88098400 0.69353900 0.75000000 1
Hg Hg7 1 0.11901600 0.30646100 0.25000000 1
|
# generated using pymatgen
data_NaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30058400
_cell_length_b 10.86628601
_cell_length_c 5.39605100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaHg
_chemical_formula_sum 'Na8 Hg8'
_cell_volume 428.06998737
_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
Na Na0 1 0.50000000 0.67366300 0.75000000 1.0
Na Na1 1 0.50000000 0.32633700 0.25000000 1.0
Na Na2 1 0.50000000 0.12608500 0.75000000 1.0
Na Na3 1 0.50000000 0.87391500 0.25000000 1.0
Na Na4 1 0.00000000 0.17366300 0.75000000 1.0
Na Na5 1 0.00000000 0.82633700 0.25000000 1.0
Na Na6 1 0.00000000 0.62608500 0.75000000 1.0
Na Na7 1 0.00000000 0.37391500 0.25000000 1.0
Hg Hg8 1 0.78726150 0.09372250 0.25000000 1.0
Hg Hg9 1 0.21273850 0.90627750 0.75000000 1.0
Hg Hg10 1 0.78726150 0.90627750 0.75000000 1.0
Hg Hg11 1 0.21273850 0.09372250 0.25000000 1.0
Hg Hg12 1 0.28726150 0.59372250 0.25000000 1.0
Hg Hg13 1 0.71273850 0.40627750 0.75000000 1.0
Hg Hg14 1 0.28726150 0.40627750 0.75000000 1.0
Hg Hg15 1 0.71273850 0.59372250 0.25000000 1.0
|
[
[
1.3490127500000006,
1.0523802318940103,
4.979131282902882
],
[
4.04703825,
5.0075187212163845,
-0.9077492723934382
],
[
1.3490127500000004,
3.7940118360581216,
0.8984504612549047
],
[
4.04703825,
2.265887117052273,
3.1729315492545394
],
[
4.04703825,
5.338674019307007,
2.3598996677100015
],
[
1.3490127500000006,
0.7212249338033867,
1.7114823427994421
],
[
1.3490127499999998,
4.20277626004123,
4.050584949623359
],
[
4.04703825,
1.8571226930691644,
0.020797060886084687
]
] |
[
[
5.396051,
0,
3.3041282925929374e-16
],
[
-3.7106179280415206e-16,
6.059898953110395,
-2.474125959490557
],
[
0,
0,
6.54550797
]
] |
[
11,
11,
11,
11,
80,
80,
80,
80
] |
[
1,
1,
1
] | -0.247131
| 0
| 0
| 63
| 63
|
[
"Na",
"Hg"
] |
mp-1223121
|
mp-1223121
|
La2SbO2
|
# generated using pymatgen
data_La2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.57492840
_cell_length_b 7.57492840
_cell_length_c 7.57492840
_cell_angle_alpha 148.87394477
_cell_angle_beta 148.77049283
_cell_angle_gamma 44.67311368
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SbO2
_chemical_formula_sum 'La2 Sb1 O2'
_cell_volume 116.13496745
_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 0.33725600 0.34922500 0.01196900 1
La La1 1 0.66274400 0.67471300 0.01196900 1
Sb Sb2 1 0.00000000 0.02731300 0.02731300 1
O O3 1 0.75013300 0.26100800 0.51087500 1
O O4 1 0.24986700 0.76074200 0.51087500 1
|
# generated using pymatgen
data_La2SbO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06468000
_cell_length_b 4.07785400
_cell_length_c 14.01312400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2SbO2
_chemical_formula_sum 'La4 Sb2 O4'
_cell_volume 232.26993501
_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 0.51196900 0.50000000 0.16274400 1.0
La La1 1 0.01196900 0.00000000 0.33725600 1.0
La La2 1 0.01196900 0.00000000 0.66274400 1.0
La La3 1 0.51196900 0.50000000 0.83725600 1.0
Sb Sb4 1 0.02731300 0.00000000 0.00000000 1.0
Sb Sb5 1 0.52731300 0.50000000 0.50000000 1.0
O O6 1 0.51087500 0.00000000 0.24986700 1.0
O O7 1 0.01087500 0.50000000 0.25013300 1.0
O O8 1 0.01087500 0.50000000 0.74986700 1.0
O O9 1 0.51087500 0.00000000 0.75013300 1.0
|
[
[
2.439340821903306,
2.5949331283410157,
1.0022966163407043
],
[
1.2643445919861909,
1.3205050021302005,
4.358352676481831
],
[
-0.1987514169812129,
3.9154381304712165,
-1.1274131882619403
],
[
2.90241680510899,
0.9783387793464513,
2.681563944917769
],
[
0.7927011618612104,
2.9370993511247647,
2.6814714636760826
]
] |
[
[
3.915652156900249,
0,
-1.0905465133982426
],
[
-0.30569962434262943,
3.9154381304712165,
-1.097627091341494
],
[
0,
0,
7.5749284
]
] |
[
57,
57,
51,
8,
8
] |
[
1,
1,
1
] | -3.037669
| 0
| 0
| 44
| 44
|
[
"La",
"O",
"Sb"
] |
mp-1187691
|
mp-1187691
|
YbCeCd2
|
# generated using pymatgen
data_YbCeCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45258241
_cell_length_b 5.45258241
_cell_length_c 5.45258241
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeCd2
_chemical_formula_sum 'Yb1 Ce1 Cd2'
_cell_volume 114.62826466
_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
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_YbCeCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.71111599
_cell_length_b 7.71111599
_cell_length_c 7.71111599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCeCd2
_chemical_formula_sum 'Yb4 Ce4 Cd8'
_cell_volume 458.51305762
_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
Ce Ce4 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce6 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce7 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.148049922192117,
2.2260074474958307,
5.45258241
],
[
1.5740249610960586,
1.1130037237479153,
2.7262912050000003
],
[
4.722074883288175,
3.339011171243745,
8.178873614999999
]
] |
[
[
4.722074883288176,
0,
2.726291205
],
[
1.5740249610960577,
4.45201489499166,
2.726291205
],
[
0,
0,
5.452582409999999
]
] |
[
70,
58,
48,
48
] |
[
1,
1,
1
] | -0.273347
| 0
| 0.0204
| 225
| 225
|
[
"Cd",
"Ce",
"Yb"
] |
mp-863697
|
mp-863697
|
LiPm2Si
|
# generated using pymatgen
data_LiPm2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10916469
_cell_length_b 5.10916469
_cell_length_c 5.10916469
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Si
_chemical_formula_sum 'Li1 Pm2 Si1'
_cell_volume 94.30499771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Pm Pm1 1 0.25000000 0.25000000 0.25000000 1
Pm Pm2 1 0.75000000 0.75000000 0.75000000 1
Si Si3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiPm2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22545000
_cell_length_b 7.22545000
_cell_length_c 7.22545000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPm2Si
_chemical_formula_sum 'Li4 Pm8 Si4'
_cell_volume 377.21999039
_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 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm4 1 0.75000000 0.25000000 0.75000000 1.0
Pm Pm5 1 0.75000000 0.25000000 0.25000000 1.0
Pm Pm6 1 0.75000000 0.75000000 0.25000000 1.0
Pm Pm7 1 0.75000000 0.75000000 0.75000000 1.0
Pm Pm8 1 0.25000000 0.25000000 0.25000000 1.0
Pm Pm9 1 0.25000000 0.25000000 0.75000000 1.0
Pm Pm10 1 0.25000000 0.75000000 0.75000000 1.0
Pm Pm11 1 0.25000000 0.75000000 0.25000000 1.0
Si Si12 1 0.00000000 0.00000000 0.00000000 1.0
Si Si13 1 0.00000000 0.50000000 0.50000000 1.0
Si Si14 1 0.50000000 0.00000000 0.50000000 1.0
Si Si15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.9497776091056305,
2.085807750390833,
5.10916469
],
[
4.4246664136584455,
3.1287116255862495,
7.663747034999999
],
[
1.474888804552815,
1.0429038751954156,
2.5545823449999996
],
[
0,
0,
0
]
] |
[
[
4.424666413658446,
0,
2.5545823449999996
],
[
1.4748888045528146,
4.171615500781666,
2.5545823449999996
],
[
0,
0,
5.10916469
]
] |
[
3,
61,
61,
14
] |
[
1,
1,
1
] | -0.337436
| 0
| 0
| 225
| 225
|
[
"Li",
"Pm",
"Si"
] |
mp-1183490
|
mp-1183490
|
Ca(CuAs)2
|
# generated using pymatgen
data_Ca(CuAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12585330
_cell_length_b 6.12585330
_cell_length_c 6.12585330
_cell_angle_alpha 140.84944167
_cell_angle_beta 140.84944167
_cell_angle_gamma 56.56578512
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CuAs)2
_chemical_formula_sum 'Ca1 Cu2 As2'
_cell_volume 90.89798175
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.25000000 0.75000000 0.50000000 1
Cu Cu2 1 0.75000000 0.25000000 0.50000000 1
As As3 1 0.62246900 0.62246900 0.00000000 1
As As4 1 0.37753100 0.37753100 0.00000000 1
|
# generated using pymatgen
data_Ca(CuAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10487400
_cell_length_b 4.10487400
_cell_length_c 10.78908400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CuAs)2
_chemical_formula_sum 'Ca2 Cu4 As4'
_cell_volume 181.79596339
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.87753100 1.0
As As7 1 0.00000000 0.00000000 0.62246900 1.0
As As8 1 0.00000000 0.00000000 0.37753100 1.0
As As9 1 0.50000000 0.50000000 0.12246900 1.0
|
[
[
0,
0,
0
],
[
0.6001101353461503,
2.877431629389429,
1.6876088188709557
],
[
2.778450643892894,
0.9591438764631429,
1.6876088188526692
],
[
2.103049349692149,
2.388149318552545,
-0.2117311744661127
],
[
1.2755114295468954,
1.4484261873000275,
3.586948812189738
]
] |
[
[
3.8676208981662654,
0,
-1.3753178311564742
],
[
-0.48906011892722123,
3.836575505852572,
-1.3753178311199012
],
[
0,
0,
6.1258533
]
] |
[
20,
29,
29,
33,
33
] |
[
1,
1,
1
] | -0.481464
| 0
| 0.005511
| 139
| 139
|
[
"As",
"Ca",
"Cu"
] |
mvc-14383
|
mvc-14383
|
CaCr2F12
|
# generated using pymatgen
data_CaCr2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.42009893
_cell_length_b 5.64981008
_cell_length_c 5.71143724
_cell_angle_alpha 57.73361294
_cell_angle_beta 57.61424741
_cell_angle_gamma 57.18857914
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCr2F12
_chemical_formula_sum 'Ca1 Cr2 F12'
_cell_volume 245.65356159
_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 0.75000000 0.50000000 0.50000000 1
Cr Cr1 1 0.01018100 0.98881300 0.99601400 1
Cr Cr2 1 0.48981900 0.01118700 0.00398600 1
F F3 1 0.15586700 0.12568300 0.78309700 1
F F4 1 0.65688900 0.12526700 0.78263700 1
F F5 1 0.05918400 0.78873200 0.31181800 1
F F6 1 0.56184000 0.78271900 0.31317000 1
F F7 1 0.10737100 0.68412400 0.87539600 1
F F8 1 0.60907300 0.68316800 0.87690600 1
F F9 1 0.44081600 0.21126800 0.68818200 1
F F10 1 0.93816000 0.21728100 0.68683000 1
F F11 1 0.34413300 0.87431700 0.21690300 1
F F12 1 0.84311100 0.87473300 0.21736300 1
F F13 1 0.39262900 0.31587600 0.12460400 1
F F14 1 0.89092700 0.31683200 0.12309400 1
|
# generated using pymatgen
data_CaCr2F12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48519298
_cell_length_b 5.64981008
_cell_length_c 9.61321279
_cell_angle_alpha 93.21098736
_cell_angle_beta 106.14956847
_cell_angle_gamma 118.30305559
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCr2F12
_chemical_formula_sum 'Ca1 Cr2 F12'
_cell_volume 245.65356153
_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 0.00000000 1.0
Cr Cr1 1 0.99601400 0.74500800 0.73981900 1.0
Cr Cr2 1 0.00398600 0.25499200 0.26018100 1.0
F F3 1 0.78309700 0.81464700 0.59413300 1.0
F F4 1 0.78263700 0.31479300 0.09311100 1.0
F F5 1 0.31181800 0.90973400 0.69081600 1.0
F F6 1 0.31317000 0.40772900 0.18816000 1.0
F F7 1 0.87539600 0.41689100 0.64262900 1.0
F F8 1 0.87690600 0.91914700 0.14092700 1.0
F F9 1 0.68818200 0.09026600 0.30918400 1.0
F F10 1 0.68683000 0.59227100 0.81184000 1.0
F F11 1 0.21690300 0.18535300 0.40586700 1.0
F F12 1 0.21736300 0.68520700 0.90688900 1.0
F F13 1 0.12460400 0.58310900 0.35737100 1.0
F F14 1 0.12309400 0.08085300 0.85907300 1.0
|
[
[
2.7634826824926817,
2.365645959433202,
1.5598608709184312
],
[
2.7646706651539983,
4.706741245099406,
7.803292687015367
],
[
2.762294699831367,
0.024550673766997242,
4.7830280736718
],
[
-1.7698644897093272,
3.6879758126694973,
6.818416621433894
],
[
0.9725344060562195,
3.682449663708262,
2.038835492392413
],
[
1.3409020774217375,
3.6955269545720086,
7.687664896746493
],
[
-1.4216503610831974,
3.692446883532825,
2.968905380987341
],
[
-0.5149795057860769,
1.0680323751810643,
8.110596534965701
],
[
2.2204181025012715,
1.0493059217661904,
3.3289621124948203
],
[
4.186063287563626,
1.0357649642943951,
4.898655863940673
],
[
1.4639604230660062,
1.038845035333577,
0.22761640524707258
],
[
1.8121745516921386,
1.0433161061969056,
5.844704183650823
],
[
4.554430958929145,
1.0488422551581418,
1.0808862494444507
],
[
0.5572895677688872,
3.66325954368534,
4.552524270119017
],
[
3.306547262484094,
3.6819859971002136,
-0.2092403706579579
]
] |
[
[
5.484655303002555,
0,
-0.07680004439755068
],
[
-2.7000175895184664,
4.731291918866404,
-1.498377700991961
],
[
0,
0,
9.466599018850303
]
] |
[
20,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.721212
| 1.4544
| 0
| 2
| 2
|
[
"Ca",
"Cr",
"F"
] |
mp-569454
|
mp-569454
|
CdHgAsBr
|
# generated using pymatgen
data_CdHgAsBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80486300
_cell_length_b 10.21266200
_cell_length_c 11.06423700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHgAsBr
_chemical_formula_sum 'Cd4 Hg4 As4 Br4'
_cell_volume 542.92699750
_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
Cd Cd0 1 0.00000000 0.28055900 0.07732900 1
Cd Cd1 1 0.00000000 0.28055900 0.42267100 1
Cd Cd2 1 0.00000000 0.71944100 0.92267100 1
Cd Cd3 1 0.00000000 0.71944100 0.57732900 1
Hg Hg4 1 0.50000000 0.25961100 0.75000000 1
Hg Hg5 1 0.50000000 0.74038900 0.25000000 1
Hg Hg6 1 0.50000000 0.00000000 0.50000000 1
Hg Hg7 1 0.50000000 0.00000000 0.00000000 1
As As8 1 0.50000000 0.24973300 0.98003800 1
As As9 1 0.50000000 0.75026700 0.01996200 1
As As10 1 0.50000000 0.24973300 0.51996200 1
As As11 1 0.50000000 0.75026700 0.48003800 1
Br Br12 1 0.00000000 0.52517200 0.75000000 1
Br Br13 1 0.00000000 0.47482800 0.25000000 1
Br Br14 1 0.00000000 0.07516300 0.25000000 1
Br Br15 1 0.00000000 0.92483700 0.75000000 1
|
# generated using pymatgen
data_CdHgAsBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80486300
_cell_length_b 10.21266200
_cell_length_c 11.06423700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHgAsBr
_chemical_formula_sum 'Cd4 Hg4 As4 Br4'
_cell_volume 542.92699750
_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
Cd Cd0 1 0.00000000 0.28055900 0.07732900 1.0
Cd Cd1 1 0.00000000 0.28055900 0.42267100 1.0
Cd Cd2 1 0.00000000 0.71944100 0.92267100 1.0
Cd Cd3 1 0.00000000 0.71944100 0.57732900 1.0
Hg Hg4 1 0.50000000 0.25961100 0.75000000 1.0
Hg Hg5 1 0.50000000 0.74038900 0.25000000 1.0
Hg Hg6 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.00000000 0.00000000 1.0
As As8 1 0.50000000 0.24973300 0.98003800 1.0
As As9 1 0.50000000 0.75026700 0.01996200 1.0
As As10 1 0.50000000 0.24973300 0.51996200 1.0
As As11 1 0.50000000 0.75026700 0.48003800 1.0
Br Br12 1 0.00000000 0.52517200 0.75000000 1.0
Br Br13 1 0.00000000 0.47482800 0.25000000 1.0
Br Br14 1 0.00000000 0.07516300 0.25000000 1.0
Br Br15 1 0.00000000 0.92483700 0.75000000 1.0
|
[
[
-1.7544622156905591e-16,
2.865254238058,
0.8555863829730002
],
[
-1.7544622156905591e-16,
2.865254238058,
4.6765321170270004
],
[
-4.498989698846345e-16,
7.347407761942,
10.208650617027
],
[
-4.498989698846345e-16,
7.347407761942,
6.387704882973001
],
[
2.4024315,
2.651319394482,
8.29817775
],
[
2.4024314999999996,
7.561342605518,
2.7660592500000005
],
[
2.4024315,
0,
5.5321185
],
[
2.4024315,
0,
1.4710650233228872e-16
],
[
2.4024315,
2.5504387192460003,
10.843372701006
],
[
2.4024314999999996,
7.6622232807540005,
0.22086429899400062
],
[
2.4024315,
2.5504387192460003,
5.752982798994001
],
[
2.4024314999999996,
7.6622232807540005,
5.311254201006001
],
[
-3.284137848861175e-16,
5.3634041278639994,
8.29817775
],
[
-2.969314065675729e-16,
4.849257872136,
2.7660592500000005
],
[
-4.700282062523373e-17,
0.7676143139059999,
2.76605925
],
[
-5.783423708284566e-16,
9.445047686094,
8.29817775
]
] |
[
[
4.804863,
0,
2.9421300466457743e-16
],
[
-6.253451914536904e-16,
10.212662,
6.253451914536904e-16
],
[
0,
0,
11.064237
]
] |
[
48,
48,
48,
48,
80,
80,
80,
80,
33,
33,
33,
33,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.504155
| 1.9725
| 0
| 51
| 51
|
[
"As",
"Br",
"Cd",
"Hg"
] |
mp-1226865
|
mp-1226865
|
Ce2Si2NiPt
|
# generated using pymatgen
data_Ce2Si2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75298838
_cell_length_b 7.75298838
_cell_length_c 7.75298838
_cell_angle_alpha 150.24853547
_cell_angle_beta 148.90381897
_cell_angle_gamma 43.57375764
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Si2NiPt
_chemical_formula_sum 'Ce2 Si2 Ni1 Pt1'
_cell_volume 119.11298134
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.75244300 0.25244300 0.50000000 1
Ce Ce1 1 0.99776200 0.99776200 0.00000000 1
Si Si2 1 0.17471600 0.67471600 0.50000000 1
Si Si3 1 0.41322800 0.41322800 0.00000000 1
Ni Ni4 1 0.33502100 0.83502100 0.50000000 1
Pt Pt5 1 0.58482900 0.58482900 0.00000000 1
|
# generated using pymatgen
data_Ce2Si2NiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98074800
_cell_length_b 4.15633200
_cell_length_c 14.39839800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Si2NiPt
_chemical_formula_sum 'Ce4 Si4 Ni2 Pt2'
_cell_volume 238.22596266
_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
Ce Ce0 1 0.50000000 0.00000000 0.24755700 1.0
Ce Ce1 1 0.00000000 0.00000000 0.00223800 1.0
Ce Ce2 1 0.00000000 0.50000000 0.74755700 1.0
Ce Ce3 1 0.50000000 0.50000000 0.50223800 1.0
Si Si4 1 0.00000000 0.50000000 0.32528400 1.0
Si Si5 1 0.50000000 0.50000000 0.08677200 1.0
Si Si6 1 0.50000000 0.00000000 0.82528400 1.0
Si Si7 1 0.00000000 0.00000000 0.58677200 1.0
Ni Ni8 1 0.00000000 0.50000000 0.16497900 1.0
Ni Ni9 1 0.50000000 0.00000000 0.66497900 1.0
Pt Pt10 1 0.00000000 0.00000000 0.41517100 1.0
Pt Pt11 1 0.50000000 0.50000000 0.91517100 1.0
|
[
[
2.8028405764481463,
0.9885654169779833,
2.7988447175876274
],
[
0.007948035251781421,
0.008936969680504208,
0.029921909269870678
],
[
1.0072479345243919,
3.295593425292996,
3.7919788161736494
],
[
2.083862618748144,
2.34314726245271,
0.09211374068846429
],
[
0.4379406105579765,
2.6554500273335133,
1.6487117627747752
],
[
1.4744386700256416,
1.6578957279825102,
5.550808308079373
]
] |
[
[
3.8473328393795114,
0,
-1.021951398713459
],
[
-0.2959319225870532,
3.993284039546382,
-1.1140927116569346
],
[
0,
0,
7.75298838
]
] |
[
58,
58,
14,
14,
28,
78
] |
[
1,
1,
1
] | -0.901362
| 0
| 0.012752
| 44
| 44
|
[
"Ce",
"Ni",
"Pt",
"Si"
] |
mp-28377
|
mp-28377
|
CsGeI3
|
# generated using pymatgen
data_CsGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.09914297
_cell_length_b 6.09914297
_cell_length_c 6.09914324
_cell_angle_alpha 88.46020556
_cell_angle_beta 88.46020556
_cell_angle_gamma 88.46019643
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGeI3
_chemical_formula_sum 'Cs1 Ge1 I3'
_cell_volume 226.64388711
_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 0.00002500 0.00002500 0.00002500 1
Ge Ge1 1 0.46842600 0.46842600 0.46842600 1
I I2 1 0.01110300 0.50422300 0.50422300 1
I I3 1 0.50422300 0.50422300 0.01110300 1
I I4 1 0.50422300 0.01110300 0.50422300 1
|
# generated using pymatgen
data_CsGeI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.50881244
_cell_length_b 8.50881244
_cell_length_c 10.84417998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsGeI3
_chemical_formula_sum 'Cs3 Ge3 I9'
_cell_volume 679.93163859
_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 0.33333333 0.66666667 0.66669167 1.0
Cs Cs1 1 0.00000000 0.00000000 0.00002500 1.0
Cs Cs2 1 0.66666667 0.33333333 0.33335833 1.0
Ge Ge3 1 0.33333333 0.66666667 0.13509267 1.0
Ge Ge4 1 0.00000000 0.00000000 0.46842600 1.0
Ge Ge5 1 0.66666667 0.33333333 0.80175933 1.0
I I6 1 0.00458667 0.50229333 0.00651633 1.0
I I7 1 0.49770667 0.99541333 0.00651633 1.0
I I8 1 0.49770667 0.50229333 0.00651633 1.0
I I9 1 0.67125333 0.83562667 0.33984967 1.0
I I10 1 0.16437333 0.32874667 0.33984967 1.0
I I11 1 0.16437333 0.83562667 0.33984967 1.0
I I12 1 0.33792000 0.16896000 0.67318300 1.0
I I13 1 0.83104000 0.66208000 0.67318300 1.0
I I14 1 0.83104000 0.16896000 0.67318300 1.0
|
[
[
6.256330369324652,
6.094700336439804,
6.426765732744765
],
[
3.325785704385992,
3.239865233273484,
3.416386977292498
],
[
3.1804976666543285,
6.027181558143266,
3.2671405101258357
],
[
3.101822247068845,
3.021687790893889,
6.19393180724912
],
[
6.108345589173776,
3.021687790893889,
3.2671405101258357
]
] |
[
[
6.096940586682615,
0,
0.16389158295245648
],
[
0.15954619481157412,
6.094852707757497,
0.16389158295245645
],
[
0,
0,
6.09914324
]
] |
[
55,
32,
53,
53,
53
] |
[
1,
1,
1
] | -1.072123
| 2.1992
| 0
| 160
| 160
|
[
"Cs",
"Ge",
"I"
] |
mp-1247126
|
mp-1247126
|
Dy3Mg2VS8
|
# generated using pymatgen
data_Dy3Mg2VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82571058
_cell_length_b 7.70815932
_cell_length_c 7.82605482
_cell_angle_alpha 59.63047022
_cell_angle_beta 59.98669144
_cell_angle_gamma 59.66491356
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Mg2VS8
_chemical_formula_sum 'Dy3 Mg2 V1 S8'
_cell_volume 331.99055267
_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 0.50000200 0.50001700 0.49998200 1
Dy Dy1 1 0.49999700 0.49999100 0.99999900 1
Dy Dy2 1 0.00000000 0.49999300 0.50000700 1
Mg Mg3 1 0.87506700 0.87427400 0.87516200 1
Mg Mg4 1 0.12493500 0.12572600 0.12484100 1
V V5 1 0.50000400 0.00000100 0.50000700 1
S S6 1 0.73177100 0.76678200 0.73170500 1
S S7 1 0.26904500 0.23215700 0.72994400 1
S S8 1 0.25430800 0.73728500 0.25418100 1
S S9 1 0.72983800 0.23214800 0.26914500 1
S S10 1 0.74567900 0.26271500 0.74580300 1
S S11 1 0.27016300 0.76785400 0.73085200 1
S S12 1 0.26822500 0.23320400 0.26831600 1
S S13 1 0.73097000 0.76784800 0.27005900 1
|
# generated using pymatgen
data_Dy3Mg2VS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82588270
_cell_length_b 7.82588270
_cell_length_c 18.78064607
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Mg2VS8
_chemical_formula_sum 'Dy9 Mg6 V3 S24'
_cell_volume 996.11121148
_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
Dy Dy0 1 0.83333333 0.16666667 0.66666667 1.0
Dy Dy1 1 0.33333333 0.16666667 0.66666667 1.0
Dy Dy2 1 0.83333333 0.66666667 0.66666667 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy4 1 0.00000000 0.50000000 0.00000000 1.0
Dy Dy5 1 0.50000000 0.00000000 0.00000000 1.0
Dy Dy6 1 0.16666667 0.83333333 0.33333333 1.0
Dy Dy7 1 0.66666667 0.83333333 0.33333333 1.0
Dy Dy8 1 0.16666667 0.33333333 0.33333333 1.0
Mg Mg9 1 0.00000000 0.00000000 0.87524633 1.0
Mg Mg10 1 0.66666667 0.33333333 0.45808700 1.0
Mg Mg11 1 0.66666667 0.33333333 0.20857967 1.0
Mg Mg12 1 0.33333333 0.66666667 0.79142033 1.0
Mg Mg13 1 0.33333333 0.66666667 0.54191300 1.0
Mg Mg14 1 0.00000000 0.00000000 0.12475367 1.0
V V15 1 0.66666667 0.33333333 0.83333333 1.0
V V16 1 0.33333333 0.66666667 0.16666667 1.0
V V17 1 1.00000000 1.00000000 0.50000000 1.0
S S18 1 0.82065950 0.17934050 0.91107700 1.0
S S19 1 0.97465233 0.48732617 0.75558967 1.0
S S20 1 0.66666667 0.33333333 0.58757600 1.0
S S21 1 0.51267383 0.02534767 0.75558967 1.0
S S22 1 0.00000000 0.00000000 0.74575733 1.0
S S23 1 0.15399283 0.30798567 0.57774367 1.0
S S24 1 0.84600717 0.15399283 0.42225633 1.0
S S25 1 0.69201433 0.84600717 0.57774367 1.0
S S26 1 0.48732617 0.51267383 0.24441033 1.0
S S27 1 0.64131900 0.82065950 0.08892300 1.0
S S28 1 0.33333333 0.66666667 0.92090933 1.0
S S29 1 0.17934050 0.35868100 0.08892300 1.0
S S30 1 0.66666667 0.33333333 0.07909067 1.0
S S31 1 0.82065950 0.64131900 0.91107700 1.0
S S32 1 0.51267383 0.48732617 0.75558967 1.0
S S33 1 0.35868100 0.17934050 0.91107700 1.0
S S34 1 0.15399283 0.84600717 0.57774367 1.0
S S35 1 0.30798567 0.15399283 0.42225633 1.0
S S36 1 0.00000000 0.00000000 0.25424267 1.0
S S37 1 0.84600717 0.69201433 0.42225633 1.0
S S38 1 0.33333333 0.66666667 0.41242400 1.0
S S39 1 0.48732617 0.97465233 0.24441033 1.0
S S40 1 0.17934050 0.82065950 0.08892300 1.0
S S41 1 0.02534767 0.51267383 0.24441033 1.0
|
[
[
4.468265909294478,
3.188472030438509,
7.618950873663958
],
[
6.736632414619311,
0.000006376714500046372,
7.610074757232999
],
[
1.0998452834279902,
3.1883126125760297,
1.8817611425415484
],
[
4.4817092869091235,
0.7960562846455186,
3.7747236221725826
],
[
4.454756952700055,
5.580639084366033,
11.463058040139023
],
[
1.0999261240414964,
3.1883126125760306,
5.74589337915385
],
[
2.1413574084771505,
1.7108406165508039,
3.9452269415572654
],
[
2.1512133231968127,
1.722070010783816,
7.531236940233957
],
[
3.2963040658651317,
4.755874831045319,
9.49049385159237
],
[
3.164741676758259,
4.660453675279963,
5.704315102071058
],
[
5.639974920045007,
1.620941695541717,
5.747347878927196
],
[
5.771704077590136,
1.7162799540185845,
9.533478140035252
],
[
6.795055762711912,
4.665739971599762,
11.292525853866547
],
[
6.785374177332626,
4.654625358227736,
7.706511682614065
]
] |
[
[
6.736717792229246,
0,
3.7459783088486747
],
[
2.1997213629550614,
6.376714499155048,
3.763574975132748
],
[
0,
0,
7.728236395636355
]
] |
[
66,
66,
66,
12,
12,
23,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.903631
| 0
| 0.072314
| 166
| 166
|
[
"Dy",
"Mg",
"S",
"V"
] |
mp-1207811
|
mp-1207811
|
Y6Co2Sn
|
# generated using pymatgen
data_Y6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43506690
_cell_length_b 8.43506690
_cell_length_c 8.43506690
_cell_angle_alpha 111.05871501
_cell_angle_beta 109.90755925
_cell_angle_gamma 107.46792994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6Co2Sn
_chemical_formula_sum 'Y12 Co4 Sn2'
_cell_volume 461.53172011
_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 0.44280900 0.23337800 0.20943100 1
Y Y1 1 0.55719100 0.76662200 0.79056900 1
Y Y2 1 0.02394800 0.23337800 0.79056900 1
Y Y3 1 0.97605200 0.76662200 0.20943100 1
Y Y4 1 0.18551100 0.28431700 0.46982800 1
Y Y5 1 0.81448900 0.71568300 0.53017200 1
Y Y6 1 0.18551100 0.71568300 0.90119400 1
Y Y7 1 0.81448900 0.28431700 0.09880600 1
Y Y8 1 0.32105200 0.62909700 0.30804500 1
Y Y9 1 0.67894800 0.37090300 0.69195500 1
Y Y10 1 0.32105200 0.01300700 0.69195500 1
Y Y11 1 0.67894800 0.98699300 0.30804500 1
Co Co12 1 0.36101400 0.00000000 0.36101400 1
Co Co13 1 0.63898600 0.00000000 0.63898600 1
Co Co14 1 0.11235500 0.61235500 0.50000000 1
Co Co15 1 0.88764500 0.38764500 0.50000000 1
Sn Sn16 1 0.50000000 0.50000000 0.00000000 1
Sn Sn17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Y6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.54822400
_cell_length_b 9.68745600
_cell_length_c 9.97928000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6Co2Sn
_chemical_formula_sum 'Y24 Co8 Sn4'
_cell_volume 923.06343934
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.20943100 0.23337800 1.0
Y Y1 1 0.50000000 0.29056900 0.26662200 1.0
Y Y2 1 0.50000000 0.29056900 0.73337800 1.0
Y Y3 1 0.00000000 0.20943100 0.76662200 1.0
Y Y4 1 0.28431700 0.18551100 0.00000000 1.0
Y Y5 1 0.21568300 0.31448900 0.50000000 1.0
Y Y6 1 0.71568300 0.18551100 0.00000000 1.0
Y Y7 1 0.78431700 0.31448900 0.50000000 1.0
Y Y8 1 0.30804500 0.00000000 0.32105200 1.0
Y Y9 1 0.19195500 0.50000000 0.17894800 1.0
Y Y10 1 0.19195500 0.50000000 0.82105200 1.0
Y Y11 1 0.30804500 0.00000000 0.67894800 1.0
Y Y12 1 0.50000000 0.70943100 0.73337800 1.0
Y Y13 1 0.00000000 0.79056900 0.76662200 1.0
Y Y14 1 0.00000000 0.79056900 0.23337800 1.0
Y Y15 1 0.50000000 0.70943100 0.26662200 1.0
Y Y16 1 0.78431700 0.68551100 0.50000000 1.0
Y Y17 1 0.71568300 0.81448900 0.00000000 1.0
Y Y18 1 0.21568300 0.68551100 0.50000000 1.0
Y Y19 1 0.28431700 0.81448900 0.00000000 1.0
Y Y20 1 0.80804500 0.50000000 0.82105200 1.0
Y Y21 1 0.69195500 0.00000000 0.67894800 1.0
Y Y22 1 0.69195500 0.00000000 0.32105200 1.0
Y Y23 1 0.80804500 0.50000000 0.17894800 1.0
Co Co24 1 0.00000000 0.36101400 0.00000000 1.0
Co Co25 1 0.00000000 0.63898600 0.00000000 1.0
Co Co26 1 0.50000000 0.00000000 0.11235500 1.0
Co Co27 1 0.00000000 0.50000000 0.38764500 1.0
Co Co28 1 0.50000000 0.86101400 0.50000000 1.0
Co Co29 1 0.50000000 0.13898600 0.50000000 1.0
Co Co30 1 0.00000000 0.50000000 0.61235500 1.0
Co Co31 1 0.50000000 0.00000000 0.88764500 1.0
Sn Sn32 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn33 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn34 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn35 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.513193154047415,
5.288902525678617,
5.690486631724001
],
[
5.303714016787253,
1.6100679260937258,
-2.659560716730066
],
[
3.0958248269220823,
5.288895626708165,
0.488232651754931
],
[
0.6946960358177549,
1.6100748250641783,
2.5426932632390042
],
[
2.5489999306030184,
1.9614945819365575,
-0.5045107103091844
],
[
1.2415209321368186,
4.937475869835786,
3.5354366253031206
],
[
4.184101753079651,
4.937475869835786,
-2.83567339044731
],
[
-0.3935808903398135,
1.9614945819365566,
5.866599305441246
],
[
-1.6435288000668835,
6.80923554310614,
2.3431770119216266
],
[
5.434049662806722,
0.0897349086662027,
0.687748903072308
],
[
3.952183591435912,
2.558848837473717,
2.8004435592245733
],
[
-0.16166272869607284,
4.340121614298625,
0.2304823557693617
],
[
-1.2772862981589133,
6.8989704517723425,
-0.5236868940553824
],
[
0.9273136338104071,
6.898970451772342,
1.0226424961926939
],
[
2.3604655816059297,
2.67435140077729,
5.069753990448474
],
[
1.430055281133908,
4.224619050995052,
-2.0388280754545387
],
[
-2.0702467635441724,
3.4494852258861712,
2.9515482935716886
],
[
0,
0,
0
]
] |
[
[
7.931014389828182,
0,
-2.8721706721494416
],
[
-4.140493527088345,
6.8989704517723425,
-2.531970312856624
],
[
0,
0,
8.4350669
]
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
27,
27,
27,
27,
50,
50
] |
[
1,
1,
1
] | -0.333302
| 0
| 0.006154
| 71
| 71
|
[
"Co",
"Sn",
"Y"
] |
mp-1220498
|
mp-1220498
|
Nb8Co2Sb4Pd
|
# generated using pymatgen
data_Nb8Co2Sb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94191100
_cell_length_b 7.87519621
_cell_length_c 7.87519621
_cell_angle_alpha 95.64981112
_cell_angle_beta 108.28623623
_cell_angle_gamma 71.71376377
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb8Co2Sb4Pd
_chemical_formula_sum 'Nb8 Co2 Sb4 Pd1'
_cell_volume 276.31752327
_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
Nb Nb0 1 0.41477600 0.87588600 0.71729000 1
Nb Nb1 1 0.57337200 0.12411400 0.28271000 1
Nb Nb2 1 0.92662800 0.28271000 0.12411400 1
Nb Nb3 1 0.08522400 0.71729000 0.87588600 1
Nb Nb4 1 0.70933800 0.71729000 0.12411400 1
Nb Nb5 1 0.30251400 0.28271000 0.87588600 1
Nb Nb6 1 0.79066200 0.12411400 0.71729000 1
Nb Nb7 1 0.19748600 0.87588600 0.28271000 1
Co Co8 1 0.25000000 0.00000000 0.00000000 1
Co Co9 1 0.75000000 0.00000000 0.00000000 1
Sb Sb10 1 0.37396300 0.50000000 0.19611100 1
Sb Sb11 1 0.67785100 0.50000000 0.80388900 1
Sb Sb12 1 0.82214900 0.80388900 0.50000000 1
Sb Sb13 1 0.12603700 0.19611100 0.50000000 1
Pd Pd14 1 0.25000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Nb8Co2Sb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.57479000
_cell_length_b 10.57479000
_cell_length_c 4.94191100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb8Co2Sb4Pd
_chemical_formula_sum 'Nb16 Co4 Sb8 Pd2'
_cell_volume 552.63504670
_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 0.70341200 0.92070200 0.74407400 1.0
Nb Nb1 1 0.29658800 0.07929800 0.74407400 1.0
Nb Nb2 1 0.29658800 0.92070200 0.25592600 1.0
Nb Nb3 1 0.70341200 0.07929800 0.25592600 1.0
Nb Nb4 1 0.07929800 0.70341200 0.25592600 1.0
Nb Nb5 1 0.92070200 0.29658800 0.25592600 1.0
Nb Nb6 1 0.07929800 0.29658800 0.74407400 1.0
Nb Nb7 1 0.92070200 0.70341200 0.74407400 1.0
Nb Nb8 1 0.20341200 0.42070200 0.24407400 1.0
Nb Nb9 1 0.79658800 0.57929800 0.24407400 1.0
Nb Nb10 1 0.79658800 0.42070200 0.75592600 1.0
Nb Nb11 1 0.20341200 0.57929800 0.75592600 1.0
Nb Nb12 1 0.57929800 0.20341200 0.75592600 1.0
Nb Nb13 1 0.42070200 0.79658800 0.75592600 1.0
Nb Nb14 1 0.57929800 0.79658800 0.24407400 1.0
Nb Nb15 1 0.42070200 0.20341200 0.24407400 1.0
Co Co16 1 0.50000000 0.00000000 0.50000000 1.0
Co Co17 1 0.50000000 0.00000000 0.00000000 1.0
Co Co18 1 0.00000000 0.50000000 0.00000000 1.0
Co Co19 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb20 1 0.15194450 0.84805550 0.77590750 1.0
Sb Sb21 1 0.84805550 0.15194450 0.77590750 1.0
Sb Sb22 1 0.84805550 0.84805550 0.22409250 1.0
Sb Sb23 1 0.15194450 0.15194450 0.22409250 1.0
Sb Sb24 1 0.65194450 0.34805550 0.27590750 1.0
Sb Sb25 1 0.34805550 0.65194450 0.27590750 1.0
Sb Sb26 1 0.34805550 0.34805550 0.72409250 1.0
Sb Sb27 1 0.65194450 0.65194450 0.72409250 1.0
Pd Pd28 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd29 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
5.32782957545731,
6.549442574779168,
7.409389977229272
],
[
1.6550807141173545,
0.9280631448911635,
2.7733209829690937
],
[
4.428962914577718,
2.1139656420079995,
2.4409806972913755
],
[
2.6651748162428492,
5.363540077662332,
7.778485567722425
],
[
4.428963121176895,
5.363540077662332,
2.4409807658373697
],
[
2.6651746096436706,
2.1139656420079995,
7.778485499176431
],
[
0.6354801948665207,
0.9280631448911635,
5.85879481918966
],
[
6.347430094708145,
6.549442574779168,
4.323916141008707
],
[
1.1730872557996612,
0,
8.262844655547857
],
[
3.519261767398984,
0,
9.038142175279432
],
[
2.0076311519734107,
3.7387528598351656,
2.2078378099871383
],
[
5.2740222305122195,
3.7387528598351656,
8.073593333993689
],
[
3.3976998095980355,
6.011084595480063,
5.060373863845386
],
[
3.397694828311565,
1.4664211241902683,
5.060372217385954
],
[
4.692349260898469,
3.7387528598351656,
5.4881930661688285
]
] |
[
[
4.692349023198645,
0,
1.5505950394631494
],
[
2.3461749869989705,
7.477505719670332,
0.7752976774608641
],
[
0,
0,
7.87519589568207
]
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
27,
27,
51,
51,
51,
51,
46
] |
[
1,
1,
1
] | -0.284152
| 0
| 0.051407
| 121
| 121
|
[
"Co",
"Nb",
"Pd",
"Sb"
] |
mp-865536
|
mp-865536
|
YbZrRh2
|
# generated using pymatgen
data_YbZrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67949126
_cell_length_b 4.67949126
_cell_length_c 4.67949126
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZrRh2
_chemical_formula_sum 'Yb1 Zr1 Rh2'
_cell_volume 72.45709577
_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 0.50000000 0.50000000 0.50000000 1
Zr Zr1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbZrRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.61780000
_cell_length_b 6.61780000
_cell_length_c 6.61780000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZrRh2
_chemical_formula_sum 'Yb4 Zr4 Rh8'
_cell_volume 289.82838372
_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 0.50000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.50000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.00000000 0.00000000 1.0
Zr Zr4 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr5 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr6 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.7017055386315,
1.9103943071355864,
4.679491259999999
],
[
0,
0,
0
],
[
4.052558307947249,
2.865591460703381,
7.019236889999998
],
[
1.3508527693157497,
0.955197153567793,
2.3397456299999995
]
] |
[
[
4.05255830794725,
0,
2.33974563
],
[
1.3508527693157502,
3.8207886142711756,
2.33974563
],
[
0,
0,
4.679491259999999
]
] |
[
70,
40,
45,
45
] |
[
1,
1,
1
] | -0.754628
| 0
| 0
| 225
| 225
|
[
"Yb",
"Zr",
"Rh"
] |
mp-24161
|
mp-24161
|
TiH2
|
# generated using pymatgen
data_TiH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12848082
_cell_length_b 3.12848082
_cell_length_c 3.12848082
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH2
_chemical_formula_sum 'Ti1 H2'
_cell_volume 21.65137544
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
H H1 1 0.25000000 0.25000000 0.25000000 1
H H2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiH2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42434001
_cell_length_b 4.42434001
_cell_length_c 4.42434001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiH2
_chemical_formula_sum 'Ti4 H8'
_cell_volume 86.60550208
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1.0
H H4 1 0.75000000 0.25000000 0.75000000 1.0
H H5 1 0.75000000 0.25000000 0.25000000 1.0
H H6 1 0.75000000 0.75000000 0.25000000 1.0
H H7 1 0.75000000 0.75000000 0.75000000 1.0
H H8 1 0.25000000 0.25000000 0.25000000 1.0
H H9 1 0.25000000 0.25000000 0.75000000 1.0
H H10 1 0.25000000 0.75000000 0.75000000 1.0
H H11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.7093438653723716,
1.9157954197709763,
4.69272123
],
[
0.9031146217907915,
0.6385984732569918,
1.5642404100000005
]
] |
[
[
2.7093438653723716,
0,
1.5642404100000005
],
[
0.9031146217907898,
2.5543938930279686,
1.5642404100000002
],
[
0,
0,
3.1284808199999996
]
] |
[
22,
1,
1
] |
[
1,
1,
1
] | -0.602939
| 0
| 0
| 225
| 225
|
[
"Ti",
"H"
] |
mp-1095074
|
mp-1095074
|
Ba2GdMoO6
|
# generated using pymatgen
data_Ba2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05501194
_cell_length_b 6.05501194
_cell_length_c 6.05501194
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdMoO6
_chemical_formula_sum 'Ba2 Gd1 Mo1 O6'
_cell_volume 156.97482693
_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 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Gd Gd2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73413400 0.26586600 0.26586600 1
O O5 1 0.73413400 0.26586600 0.73413400 1
O O6 1 0.73413400 0.73413400 0.26586600 1
O O7 1 0.26586600 0.73413400 0.73413400 1
O O8 1 0.26586600 0.73413400 0.26586600 1
O O9 1 0.26586600 0.26586600 0.73413400 1
|
# generated using pymatgen
data_Ba2GdMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.56308001
_cell_length_b 8.56308001
_cell_length_c 8.56308001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2GdMoO6
_chemical_formula_sum 'Ba8 Gd4 Mo4 O24'
_cell_volume 627.89930900
_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 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Gd Gd8 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd9 1 0.00000000 0.50000000 0.50000000 1.0
Gd Gd10 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd11 1 0.50000000 0.50000000 0.00000000 1.0
Mo Mo12 1 0.00000000 0.50000000 0.00000000 1.0
Mo Mo13 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo15 1 0.50000000 0.00000000 0.00000000 1.0
O O16 1 0.00000000 0.26586600 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.23413400 1.0
O O18 1 0.73413400 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.73413400 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.76586600 1.0
O O21 1 0.76586600 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.76586600 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.73413400 1.0
O O24 1 0.73413400 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.23413400 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.26586600 1.0
O O27 1 0.76586600 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.26586600 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.73413400 1.0
O O30 1 0.23413400 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.73413400 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.26586600 1.0
O O33 1 0.26586600 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.76586600 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.23413400 1.0
O O36 1 0.23413400 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.23413400 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.76586600 1.0
O O39 1 0.26586600 0.00000000 0.00000000 1.0
|
[
[
5.243794160258097,
3.707922409864918,
9.082517910000002
],
[
1.7479313867526998,
1.2359741366216412,
3.027505970000002
],
[
0,
0,
0
],
[
3.4958627735053973,
2.47194827324328,
6.05501194
],
[
2.6773624388934842,
3.6294825472583634,
4.63732777444004
],
[
4.314363108117309,
1.3144139992281971,
4.637327774440041
],
[
5.132863442729223,
3.6294825472583634,
6.055011940000001
],
[
4.314363108117309,
1.3144139992281967,
7.472696105559961
],
[
2.6773624388934842,
3.629482547258363,
7.47269610555996
],
[
1.8588621042815714,
1.3144139992281967,
6.055011940000001
]
] |
[
[
5.243794160258097,
0,
3.027505970000001
],
[
1.7479313867526989,
4.943896546486556,
3.0275059700000004
],
[
0,
0,
6.055011939999999
]
] |
[
56,
56,
64,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.999456
| 0
| 0.041126
| 225
| 225
|
[
"Ba",
"Gd",
"Mo",
"O"
] |
mp-1187894
|
mp-1187894
|
Yb2CuPd
|
# generated using pymatgen
data_Yb2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89817534
_cell_length_b 4.89817534
_cell_length_c 4.89817534
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CuPd
_chemical_formula_sum 'Yb2 Cu1 Pd1'
_cell_volume 83.09750519
_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 0.25000000 0.25000000 0.25000000 1
Yb Yb1 1 0.75000000 0.75000000 0.75000000 1
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92706600
_cell_length_b 6.92706600
_cell_length_c 6.92706600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2CuPd
_chemical_formula_sum 'Yb8 Cu4 Pd4'
_cell_volume 332.39002030
_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 0.75000000 0.25000000 0.75000000 1.0
Yb Yb1 1 0.75000000 0.25000000 0.25000000 1.0
Yb Yb2 1 0.75000000 0.75000000 0.25000000 1.0
Yb Yb3 1 0.75000000 0.75000000 0.75000000 1.0
Yb Yb4 1 0.25000000 0.25000000 0.25000000 1.0
Yb Yb5 1 0.25000000 0.25000000 0.75000000 1.0
Yb Yb6 1 0.25000000 0.75000000 0.75000000 1.0
Yb Yb7 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
Pd Pd12 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd13 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.24194427663048,
2.9995075634208765,
7.347263009999998
],
[
1.413981425543493,
0.9998358544736253,
2.4490876699999986
],
[
2.8279628510869856,
1.9996717089472515,
4.898175339999998
],
[
0,
0,
0
]
] |
[
[
4.2419442766304805,
0,
2.4490876699999995
],
[
1.4139814255434922,
3.9993434178945013,
2.44908767
],
[
0,
0,
4.898175339999999
]
] |
[
70,
70,
29,
46
] |
[
1,
1,
1
] | -0.561626
| 0
| 0.013375
| 225
| 225
|
[
"Cu",
"Pd",
"Yb"
] |
mp-1025467
|
mp-1025467
|
Cu2SnHgS4
|
# generated using pymatgen
data_Cu2SnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81721680
_cell_length_b 6.81721680
_cell_length_c 6.81721680
_cell_angle_alpha 131.33205737
_cell_angle_beta 131.33205737
_cell_angle_gamma 71.28603776
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SnHgS4
_chemical_formula_sum 'Cu2 Sn1 Hg1 S4'
_cell_volume 174.86452675
_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
Cu Cu0 1 0.25000000 0.75000000 0.50000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Sn Sn2 1 0.50000000 0.50000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.88209100 0.40079300 0.00000000 1
S S5 1 0.40079300 0.88209100 0.00000000 1
S S6 1 0.59920700 0.59920700 0.48129800 1
S S7 1 0.11790900 0.11790900 0.51870200 1
|
# generated using pymatgen
data_Cu2SnHgS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61813200
_cell_length_b 5.61813200
_cell_length_c 11.08020601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SnHgS4
_chemical_formula_sum 'Cu4 Sn2 Hg2 S8'
_cell_volume 349.72905426
_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
Cu Cu0 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.25000000 1.0
Sn Sn4 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg6 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.74064900 0.74064900 0.85855800 1.0
S S9 1 0.25935100 0.25935100 0.85855800 1.0
S S10 1 0.75935100 0.24064900 0.64144200 1.0
S S11 1 0.24064900 0.75935100 0.64144200 1.0
S S12 1 0.24064900 0.24064900 0.35855800 1.0
S S13 1 0.75935100 0.75935100 0.35855800 1.0
S S14 1 0.25935100 0.74064900 0.14144200 1.0
S S15 1 0.74064900 0.25935100 0.14144200 1.0
|
[
[
0.49457410673537616,
3.7581119017562266,
1.093630885032387
],
[
3.5775328629481287,
1.2527039672520752,
1.0936308854358532
],
[
2.0360534848417524,
2.505407934504151,
-2.3149775147658795
],
[
0,
0,
0
],
[
3.591968908995093,
4.419995580709402,
-2.1555601047034987
],
[
1.632071968700361,
2.008299924587444,
0.07282799110007736
],
[
2.943908414283464,
0.5908202882988997,
3.228627827464139
],
[
-0.023735352611907172,
3.002515944420858,
3.2286278270757647
]
] |
[
[
5.119012241054505,
0,
-2.3149775143624134
],
[
-1.046905271371,
5.010815869008302,
-2.3149775151693452
],
[
0,
0,
6.8172168
]
] |
[
29,
29,
50,
80,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.540059
| 0.1985
| 0
| 121
| 121
|
[
"Cu",
"Hg",
"S",
"Sn"
] |
mp-6930
|
mp-6930
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02778205
_cell_length_b 5.02778205
_cell_length_c 5.51891800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000072
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 120.81961765
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.52271000 0.52271000 0.00000000 1
Si Si1 1 0.47729000 0.00000000 0.66666700 1
Si Si2 1 0.00000000 0.47729000 0.33333300 1
O O3 1 0.58496300 0.83926000 0.87066700 1
O O4 1 0.16074000 0.74570400 0.53733300 1
O O5 1 0.25429600 0.41503700 0.20400000 1
O O6 1 0.83926000 0.58496300 0.12933300 1
O O7 1 0.74570400 0.16074000 0.46266700 1
O O8 1 0.41503700 0.25429600 0.79600000 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02778205
_cell_length_b 5.02778205
_cell_length_c 5.51891800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 120.81961830
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.52271000 0.52271000 0.00000000 1.0
Si Si1 1 0.47729000 0.00000000 0.66666667 1.0
Si Si2 1 0.00000000 0.47729000 0.33333333 1.0
O O3 1 0.58496300 0.83926000 0.87066700 1.0
O O4 1 0.16074000 0.74570300 0.53733367 1.0
O O5 1 0.25429700 0.41503700 0.20400033 1.0
O O6 1 0.83926000 0.58496300 0.12933300 1.0
O O7 1 0.74570300 0.16074000 0.46266633 1.0
O O8 1 0.41503700 0.25429700 0.79599967 1.0
|
[
[
2.3997100685289423,
6.763233738070231e-16,
6.797825368164112e-16
],
[
1.3140359633773633,
2.2759770845676384,
1.8396393333333345
],
[
-1.1998550342644712,
2.0782099112190084,
3.6792786666666673
],
[
1.4474406169492222,
1.1072566904675574,
0.7137782216940003
],
[
2.749080583817215,
2.54704264180334,
2.553421234306002
],
[
3.3451517921590677,
0.6998963718897415,
4.3930587280000015
],
[
-1.0664503806926133,
3.24693030531909,
4.805139778306001
],
[
0.23518958617537847,
1.8071443539833074,
2.965496765694
],
[
0.8312607945172323,
3.6542906238969057,
1.125859272000001
]
] |
[
[
5.027781995283671,
0,
1.4242547231586903e-15
],
[
-2.513890997641835,
4.354186995786646,
3.078628597171509e-16
],
[
0,
0,
5.518918
]
] |
[
14,
14,
14,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.256703
| 5.6695
| 0.010476
| 154
| 154
|
[
"Si",
"O"
] |
mvc-4371
|
mvc-4371
|
Ca2TaFeO6
|
# generated using pymatgen
data_Ca2TaFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81209200
_cell_length_b 5.48028900
_cell_length_c 5.65526217
_cell_angle_alpha 89.65898486
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaFeO6
_chemical_formula_sum 'Ca4 Ta2 Fe2 O12'
_cell_volume 242.11174672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.99119900 0.04205000 1
Ca Ca1 1 0.75000000 0.51220200 0.56521400 1
Ca Ca2 1 0.25000000 0.48779800 0.43478600 1
Ca Ca3 1 0.25000000 0.00880100 0.95795000 1
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1
Ta Ta5 1 0.50000000 0.00000000 0.50000000 1
Fe Fe6 1 0.00000000 0.50000000 0.00000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.45118400 0.19629000 0.21099200 1
O O9 1 0.54577600 0.70877500 0.30293000 1
O O10 1 0.54881600 0.80371000 0.78900800 1
O O11 1 0.04577600 0.29122500 0.69707000 1
O O12 1 0.25000000 0.90792000 0.52924500 1
O O13 1 0.45422400 0.29122500 0.69707000 1
O O14 1 0.95422400 0.70877500 0.30293000 1
O O15 1 0.04881600 0.19629000 0.21099200 1
O O16 1 0.75000000 0.40869900 0.97203400 1
O O17 1 0.95118400 0.80371000 0.78900800 1
O O18 1 0.25000000 0.59130100 0.02796600 1
O O19 1 0.75000000 0.09208000 0.47075500 1
|
# generated using pymatgen
data_Ca2TaFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48028900
_cell_length_b 7.81209200
_cell_length_c 5.65526217
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.34101514
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2TaFeO6
_chemical_formula_sum 'Ca4 Ta2 Fe2 O12'
_cell_volume 242.11174686
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00880100 0.25000000 0.04205000 1.0
Ca Ca1 1 0.48779800 0.25000000 0.56521400 1.0
Ca Ca2 1 0.51220200 0.75000000 0.43478600 1.0
Ca Ca3 1 0.99119900 0.75000000 0.95795000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.50000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1.0
O O8 1 0.80371000 0.54881600 0.21099200 1.0
O O9 1 0.29122500 0.45422400 0.30293000 1.0
O O10 1 0.19629000 0.45118400 0.78900800 1.0
O O11 1 0.70877500 0.95422400 0.69707000 1.0
O O12 1 0.09208000 0.75000000 0.52924500 1.0
O O13 1 0.70877500 0.54577600 0.69707000 1.0
O O14 1 0.29122500 0.04577600 0.30293000 1.0
O O15 1 0.80371000 0.95118400 0.21099200 1.0
O O16 1 0.59130100 0.25000000 0.97203400 1.0
O O17 1 0.19629000 0.04881600 0.78900800 1.0
O O18 1 0.40869900 0.75000000 0.02796600 1.0
O O19 1 0.90792000 0.25000000 0.47075500 1.0
|
[
[
5.433472337455034,
0.23779956223725401,
5.859068999999999
],
[
2.8260395243238037,
3.1963767365128963,
5.859068999999999
],
[
2.6879084755343094,
2.458785266751171,
1.953023
],
[
0.08047566240307905,
5.417362441026814,
1.9530230000000002
],
[
0.01682949992905634,
2.8275810016320335,
1.7314246787074036e-16
],
[
0.016829499929056344,
2.827581001632034,
3.9060459999999995
],
[
2.7738034998581127,
5.655162003264068,
7.812092000000001
],
[
2.7401445,
4.546004038332769e-19,
3.9060459999999995
],
[
1.0828277075080628,
1.1931939413926922,
3.5246909169279994
],
[
3.894488156802018,
1.7131182256487836,
4.263652323392
],
[
4.43112029235005,
4.461968061871375,
4.287401083072
],
[
1.6194598430560947,
3.942043777615283,
0.3576063233920003
],
[
4.993477846259906,
2.992966214417491,
1.9530230000000002
],
[
1.6194598430560947,
3.9420437776152837,
3.548439676608
],
[
3.894488156802018,
1.713118225648784,
7.454485676608
],
[
1.0828277075080628,
1.1931939413926922,
0.3813550830720001
],
[
2.27250632627908,
5.497009742680785,
5.859069
],
[
4.43112029235005,
4.461968061871375,
7.430736916928
],
[
3.241441673579032,
0.15815226058328294,
1.953023
],
[
0.5204701535982058,
2.6621957888465757,
5.859068999999999
]
] |
[
[
5.480289,
0,
3.355709191126225e-16
],
[
0.03365899985811269,
5.655162003264068,
3.4628493574148076e-16
],
[
0,
0,
7.812092
]
] |
[
20,
20,
20,
20,
73,
73,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.036555
| 1.2256
| 0.005046
| 11
| 11
|
[
"Ca",
"Fe",
"O",
"Ta"
] |
mp-1106092
|
mp-1106092
|
Sr7Ag3
|
# generated using pymatgen
data_Sr7Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33538803
_cell_length_b 11.33538803
_cell_length_c 7.35013000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000015
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7Ag3
_chemical_formula_sum 'Sr14 Ag6'
_cell_volume 817.89665850
_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 0.66666700 0.33333300 0.55123200 1
Sr Sr1 1 0.33333300 0.66666700 0.05123200 1
Sr Sr2 1 0.87447300 0.74894700 0.75227300 1
Sr Sr3 1 0.25105300 0.12552700 0.75227300 1
Sr Sr4 1 0.87447300 0.12552700 0.75227300 1
Sr Sr5 1 0.12552700 0.25105300 0.25227300 1
Sr Sr6 1 0.74894700 0.87447300 0.25227300 1
Sr Sr7 1 0.12552700 0.87447300 0.25227300 1
Sr Sr8 1 0.45844400 0.91688700 0.56159800 1
Sr Sr9 1 0.08311300 0.54155600 0.56159800 1
Sr Sr10 1 0.45844400 0.54155600 0.56159800 1
Sr Sr11 1 0.54155600 0.08311300 0.06159800 1
Sr Sr12 1 0.91688700 0.45844400 0.06159800 1
Sr Sr13 1 0.54155600 0.45844400 0.06159800 1
Ag Ag14 1 0.18840800 0.37681700 0.83102600 1
Ag Ag15 1 0.62318300 0.81159200 0.83102600 1
Ag Ag16 1 0.18840800 0.81159200 0.83102600 1
Ag Ag17 1 0.81159200 0.62318300 0.33102600 1
Ag Ag18 1 0.37681700 0.18840800 0.33102600 1
Ag Ag19 1 0.81159200 0.18840800 0.33102600 1
|
# generated using pymatgen
data_Sr7Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.33538803
_cell_length_b 11.33538803
_cell_length_c 7.35013000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr7Ag3
_chemical_formula_sum 'Sr14 Ag6'
_cell_volume 817.89666031
_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 0.66666667 0.33333333 0.55123200 1.0
Sr Sr1 1 0.33333333 0.66666667 0.05123200 1.0
Sr Sr2 1 0.87447300 0.74894600 0.75227300 1.0
Sr Sr3 1 0.25105400 0.12552700 0.75227300 1.0
Sr Sr4 1 0.87447300 0.12552700 0.75227300 1.0
Sr Sr5 1 0.12552700 0.25105400 0.25227300 1.0
Sr Sr6 1 0.74894600 0.87447300 0.25227300 1.0
Sr Sr7 1 0.12552700 0.87447300 0.25227300 1.0
Sr Sr8 1 0.45844300 0.91688600 0.56159800 1.0
Sr Sr9 1 0.08311400 0.54155700 0.56159800 1.0
Sr Sr10 1 0.45844300 0.54155700 0.56159800 1.0
Sr Sr11 1 0.54155700 0.08311400 0.06159800 1.0
Sr Sr12 1 0.91688600 0.45844300 0.06159800 1.0
Sr Sr13 1 0.54155700 0.45844300 0.06159800 1.0
Ag Ag14 1 0.18840800 0.37681600 0.83102600 1.0
Ag Ag15 1 0.62318400 0.81159200 0.83102600 1.0
Ag Ag16 1 0.18840800 0.81159200 0.83102600 1.0
Ag Ag17 1 0.81159200 0.62318400 0.33102600 1.0
Ag Ag18 1 0.37681600 0.18840800 0.33102600 1.0
Ag Ag19 1 0.81159200 0.18840800 0.33102600 1.0
|
[
[
3.298503139840001,
3.272244660298684,
5.667694023566721
],
[
6.973568139840003,
6.544489320597369,
1.7133436422785162e-8
],
[
1.8208256545100008,
1.2322651664199384,
9.201053488751382
],
[
1.8208256545100032,
7.352213464790156,
5.66769970194207
],
[
1.8208256545100008,
1.2322651664199373,
2.134345883088783
],
[
5.495890654510004,
8.584468814476114,
-3.5333594480512245
],
[
5.495890654510001,
2.4645205161058956,
-0.000005661241911876809
],
[
5.495890654510004,
8.584468814476114,
3.5333481576113757
],
[
3.222311692260002,
5.316311187758142,
2.1272556085680248
],
[
3.2223116922600035,
9.00083576954184,
-0.000005644129878467798
],
[
3.222311692260002,
5.316311187758142,
-2.1272669161199054
],
[
6.897376692260002,
4.50042279313791,
3.540438432132135
],
[
6.89737669226,
0.8158982113542125,
5.667699684830037
],
[
6.897376692260002,
4.50042279313791,
7.794960956820064
],
[
1.2419808666200027,
7.96718276502339,
-2.464165976819571
],
[
1.241980866620001,
3.699112248479307,
0.000005677378272171345
],
[
1.2419808666200027,
7.96718276502339,
2.46417735392368
],
[
4.9170458666200005,
1.8495512158726628,
8.131860017519728
],
[
4.917045866620002,
6.117621732416745,
5.6676883633218855
],
[
4.9170458666200005,
1.8495512158726628,
3.2035166867764784
]
] |
[
[
7.35013,
0,
4.500656588908468e-16
],
[
3.758404044495118e-15,
9.816733980896053,
-5.667693989299847
],
[
0,
0,
11.33538803
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
47,
47,
47,
47,
47,
47
] |
[
1,
1,
1
] | -0.210716
| 0
| 0
| 186
| 186
|
[
"Ag",
"Sr"
] |
mp-30056
|
mp-30056
|
CsCaBr3
|
# generated using pymatgen
data_CsCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77260800
_cell_length_b 5.77260800
_cell_length_c 5.77260800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaBr3
_chemical_formula_sum 'Cs1 Ca1 Br3'
_cell_volume 192.36063440
_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
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1
Br Br2 1 0.50000000 0.00000000 0.50000000 1
Br Br3 1 0.00000000 0.50000000 0.50000000 1
Br Br4 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CsCaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77260800
_cell_length_b 5.77260800
_cell_length_c 5.77260800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaBr3
_chemical_formula_sum 'Cs1 Ca1 Br3'
_cell_volume 192.36063440
_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 1.0
Ca Ca1 1 0.50000000 0.50000000 0.50000000 1.0
Br Br2 1 0.50000000 0.00000000 0.50000000 1.0
Br Br3 1 0.00000000 0.50000000 0.50000000 1.0
Br Br4 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.886304,
2.886304,
2.8863040000000004
],
[
2.886304,
0,
2.886304
],
[
-1.7673514774831012e-16,
2.886304,
2.886304
],
[
2.886304,
2.886304,
3.5347029549662023e-16
]
] |
[
[
5.772608,
0,
3.5347029549662023e-16
],
[
-3.5347029549662023e-16,
5.772608,
3.5347029549662023e-16
],
[
0,
0,
5.772608
]
] |
[
55,
20,
35,
35,
35
] |
[
1,
1,
1
] | -2.306552
| 4.4485
| 0
| 221
| 221
|
[
"Br",
"Ca",
"Cs"
] |
mp-861610
|
mp-861610
|
Tc3Pd
|
# generated using pymatgen
data_Tc3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54806232
_cell_length_b 5.54806232
_cell_length_c 4.39337100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000378
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Pd
_chemical_formula_sum 'Tc6 Pd2'
_cell_volume 117.11463122
_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
Tc Tc0 1 0.84144600 0.15855400 0.75000000 1
Tc Tc1 1 0.31710800 0.15855400 0.75000000 1
Tc Tc2 1 0.84144600 0.68289200 0.75000000 1
Tc Tc3 1 0.15855400 0.84144600 0.25000000 1
Tc Tc4 1 0.68289200 0.84144600 0.25000000 1
Tc Tc5 1 0.15855400 0.31710800 0.25000000 1
Pd Pd6 1 0.66666700 0.33333300 0.25000000 1
Pd Pd7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Tc3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.54806232
_cell_length_b 5.54806232
_cell_length_c 4.39337100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc3Pd
_chemical_formula_sum 'Tc6 Pd2'
_cell_volume 117.11463580
_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
Tc Tc0 1 0.84144600 0.15855400 0.75000000 1.0
Tc Tc1 1 0.31710800 0.15855400 0.75000000 1.0
Tc Tc2 1 0.84144600 0.68289200 0.75000000 1.0
Tc Tc3 1 0.15855400 0.84144600 0.25000000 1.0
Tc Tc4 1 0.68289200 0.84144600 0.25000000 1.0
Tc Tc5 1 0.15855400 0.31710800 0.25000000 1.0
Pd Pd6 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.0983427500000003,
0.761814349557368,
1.319501259887437
],
[
1.0983427500000018,
3.28113402877209,
2.7740313764677214
],
[
1.0983427500000003,
0.761814349557368,
4.228561160631597
],
[
3.2950282500000014,
4.0429483783294575,
1.4545302170993208
],
[
3.2950282500000005,
1.5236286991147354,
1.0051903630232668e-7
],
[
3.2950282500000014,
4.0429483783294575,
-1.4545296836448394
],
[
3.2950282500000005,
1.6015875759622757,
2.7740312656622517
],
[
1.0983427500000014,
3.20317515192455,
2.1132450517572072e-7
]
] |
[
[
4.393371,
0,
2.6901638663084034e-16
],
[
1.839536418575836e-15,
4.804762727886825,
-2.7740308430132408
],
[
0,
0,
5.54806232
]
] |
[
43,
43,
43,
43,
43,
43,
46,
46
] |
[
1,
1,
1
] | -0.078199
| 0
| 0
| 194
| 194
|
[
"Tc",
"Pd"
] |
mp-1205497
|
mp-1205497
|
Sm3(CuSn)4
|
# generated using pymatgen
data_Sm3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52431900
_cell_length_b 6.93886600
_cell_length_c 8.48703394
_cell_angle_alpha 114.12898320
_cell_angle_beta 105.45866187
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(CuSn)4
_chemical_formula_sum 'Sm3 Cu4 Sn4'
_cell_volume 232.55764234
_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 0.86770400 0.36770400 0.73540800 1
Sm Sm1 1 0.13229600 0.63229600 0.26459200 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Cu Cu3 1 0.33053100 0.64327600 0.66106200 1
Cu Cu4 1 0.66946900 0.35672400 0.33893800 1
Cu Cu5 1 0.33053100 0.01778600 0.66106200 1
Cu Cu6 1 0.66946900 0.98221400 0.33893800 1
Sn Sn7 1 0.21570900 0.21570900 0.43141800 1
Sn Sn8 1 0.78429100 0.78429100 0.56858200 1
Sn Sn9 1 0.50000000 0.70159600 0.00000000 1
Sn Sn10 1 0.50000000 0.29840400 0.00000000 1
|
# generated using pymatgen
data_Sm3(CuSn)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52431900
_cell_length_b 6.93886600
_cell_length_c 14.81558799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm3(CuSn)4
_chemical_formula_sum 'Sm6 Cu8 Sn8'
_cell_volume 465.11528452
_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
Sm Sm0 1 0.50000000 0.00000000 0.36770400 1.0
Sm Sm1 1 0.00000000 0.50000000 0.13229600 1.0
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm3 1 0.00000000 0.50000000 0.86770400 1.0
Sm Sm4 1 0.50000000 0.00000000 0.63229600 1.0
Sm Sm5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.31274500 0.33053100 1.0
Cu Cu7 1 0.50000000 0.18725500 0.16946900 1.0
Cu Cu8 1 0.00000000 0.68725500 0.33053100 1.0
Cu Cu9 1 0.50000000 0.81274500 0.16946900 1.0
Cu Cu10 1 0.50000000 0.81274500 0.83053100 1.0
Cu Cu11 1 0.00000000 0.68725500 0.66946900 1.0
Cu Cu12 1 0.50000000 0.18725500 0.83053100 1.0
Cu Cu13 1 0.00000000 0.31274500 0.66946900 1.0
Sn Sn14 1 0.00000000 0.00000000 0.21570900 1.0
Sn Sn15 1 0.50000000 0.50000000 0.28429100 1.0
Sn Sn16 1 0.50000000 0.70159600 0.00000000 1.0
Sn Sn17 1 0.50000000 0.29840400 0.00000000 1.0
Sn Sn18 1 0.50000000 0.50000000 0.71570900 1.0
Sn Sn19 1 0.00000000 0.00000000 0.78429100 1.0
Sn Sn20 1 0.00000000 0.20159600 0.50000000 1.0
Sn Sn21 1 0.00000000 0.79840400 0.50000000 1.0
|
[
[
0.08089569367215539,
3.9732381958859104,
0.29252032666810474
],
[
3.4953044956907853,
2.310588043542949,
4.152033709877685
],
[
0,
0,
0
],
[
2.148824672029817,
6.172062105934377,
-0.7168547727674551
],
[
1.4273755173331235,
0.11176413349448105,
5.161408809313246
],
[
2.63948565711542,
2.2415916314340203,
1.0573814342412058
],
[
0.9367145322475202,
4.042234607994838,
3.3871726023045836
],
[
2.80478162271565,
4.9283483651479,
1.6550941254955853
],
[
0.7714185666472912,
1.3554778742809592,
2.789459911050204
],
[
1.6299596097027857,
4.408707354278331,
-2.5930779070956054
],
[
1.9462405796601545,
1.8751188851505296,
-1.4494019973668542
]
] |
[
[
4.360642762522549,
0,
-1.2059258316416914
],
[
-0.7844425731596082,
6.28382623942886,
-2.836554072820768
],
[
0,
0,
8.48703394100825
]
] |
[
62,
62,
62,
29,
29,
29,
29,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.526168
| 0
| 0
| 71
| 71
|
[
"Cu",
"Sm",
"Sn"
] |
mp-36252
|
mp-36252
|
Nd5CuSe8
|
# generated using pymatgen
data_Nd5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70051197
_cell_length_b 7.70051197
_cell_length_c 7.70051197
_cell_angle_alpha 110.31459797
_cell_angle_beta 110.31459797
_cell_angle_gamma 107.79732210
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5CuSe8
_chemical_formula_sum 'Nd5 Cu1 Se8'
_cell_volume 351.28516635
_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 0.37927300 0.76060500 0.87739600 1
Nd Nd1 1 0.49812300 0.62072700 0.38133200 1
Nd Nd2 1 0.88320900 0.50187700 0.12260400 1
Nd Nd3 1 0.75000000 0.25000000 0.50000000 1
Nd Nd4 1 0.23939500 0.11679100 0.61866800 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
Se Se6 1 0.26199800 0.89088600 0.24004900 1
Se Se7 1 0.76140700 0.86548500 0.25894200 1
Se Se8 1 0.13451500 0.39345700 0.89592300 1
Se Se9 1 0.97805100 0.73800200 0.62888800 1
Se Se10 1 0.60654300 0.50246500 0.74105800 1
Se Se11 1 0.49753500 0.23859300 0.10407700 1
Se Se12 1 0.10911400 0.34916300 0.37111200 1
Se Se13 1 0.65083700 0.02194900 0.75995100 1
|
# generated using pymatgen
data_Nd5CuSe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.79899600
_cell_length_b 8.79899600
_cell_length_c 9.07451800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5CuSe8
_chemical_formula_sum 'Nd10 Cu2 Se16'
_cell_volume 702.57033377
_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 0.37063600 0.24803200 0.86875900 1.0
Nd Nd1 1 0.74803200 0.12936400 0.63124100 1.0
Nd Nd2 1 0.12936400 0.25196800 0.36875900 1.0
Nd Nd3 1 0.50000000 0.00000000 0.25000000 1.0
Nd Nd4 1 0.75196800 0.37063600 0.13124100 1.0
Nd Nd5 1 0.87063600 0.74803200 0.36875900 1.0
Nd Nd6 1 0.24803200 0.62936400 0.13124100 1.0
Nd Nd7 1 0.62936400 0.75196800 0.86875900 1.0
Nd Nd8 1 0.00000000 0.50000000 0.75000000 1.0
Nd Nd9 1 0.25196800 0.87063600 0.63124100 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.50000000 1.0
Se Se12 1 0.56553150 0.80558050 0.54358250 1.0
Se Se13 1 0.81849000 0.07743200 0.31602500 1.0
Se Se14 1 0.42256800 0.31849000 0.18397500 1.0
Se Se15 1 0.80558050 0.43446850 0.45641750 1.0
Se Se16 1 0.68151000 0.42256800 0.81602500 1.0
Se Se17 1 0.07743200 0.18151000 0.68397500 1.0
Se Se18 1 0.69441950 0.06553150 0.95641750 1.0
Se Se19 1 0.93446850 0.69441950 0.04358250 1.0
Se Se20 1 0.06553150 0.30558050 0.04358250 1.0
Se Se21 1 0.31849000 0.57743200 0.81602500 1.0
Se Se22 1 0.92256800 0.81849000 0.68397500 1.0
Se Se23 1 0.30558050 0.93446850 0.95641750 1.0
Se Se24 1 0.18151000 0.92256800 0.31602500 1.0
Se Se25 1 0.57743200 0.68151000 0.18397500 1.0
Se Se26 1 0.19441950 0.56553150 0.45641750 1.0
Se Se27 1 0.43446850 0.19441950 0.54358250 1.0
|
[
[
-2.4019723595802733,
5.579221868568213,
1.4581571246047171
],
[
3.5766941333719044,
1.512255671337008,
-1.318066512573796
],
[
4.9244745802810055,
2.395863511080018,
2.6187154085727067
],
[
0.8192222261595338,
4.737742030964538,
-1.1768338366180242
],
[
0.8997589555607595,
3.1466376982535316,
2.588038276548728
],
[
0,
0,
0
],
[
3.065561096970258,
4.1113304136091555,
-3.394505305111466
],
[
3.0939896743910906,
3.831525686249765,
0.46047622523894916
],
[
-1.1002579456298631,
3.142916991511881,
0.3880091027406568
],
[
2.2738721054102817,
0.6892719786222199,
1.4397767263271328
],
[
-0.964046353292398,
4.809799928760823,
4.180317282188612
],
[
5.969269934164568,
0.8497361427163009,
0.3180416869841385
],
[
0.9011716312150031,
6.178337774835864,
1.699703105342621
],
[
0.7583504760378528,
1.6550385821715299,
5.60186977059407
]
] |
[
[
7.221544059811959,
0,
-2.6734221477993696
],
[
-3.7220664049952608,
6.316989374619385,
-2.3536676736244524
],
[
0,
0,
7.70051197
]
] |
[
60,
60,
60,
60,
60,
29,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.901268
| 1.0482
| 0.065999
| 82
| 82
|
[
"Cu",
"Nd",
"Se"
] |
mp-1207393
|
mp-1207393
|
Zr3Ga5
|
# generated using pymatgen
data_Zr3Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71475071
_cell_length_b 5.71475071
_cell_length_c 9.10288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 102.47497057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ga5
_chemical_formula_sum 'Zr6 Ga10'
_cell_volume 290.26669907
_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 0.79452800 0.20547200 0.00000000 1
Zr Zr1 1 0.20547200 0.79452800 0.00000000 1
Zr Zr2 1 0.20547200 0.79452800 0.50000000 1
Zr Zr3 1 0.79452800 0.20547200 0.50000000 1
Zr Zr4 1 0.63690900 0.63690900 0.25000000 1
Zr Zr5 1 0.36309100 0.36309100 0.75000000 1
Ga Ga6 1 0.07719500 0.49784400 0.25000000 1
Ga Ga7 1 0.92280500 0.50215600 0.75000000 1
Ga Ga8 1 0.49784400 0.07719500 0.25000000 1
Ga Ga9 1 0.50215600 0.92280500 0.75000000 1
Ga Ga10 1 0.01685300 0.01685300 0.25000000 1
Ga Ga11 1 0.98314700 0.98314700 0.75000000 1
Ga Ga12 1 0.31614300 0.31614300 0.05042700 1
Ga Ga13 1 0.68385700 0.68385700 0.94957300 1
Ga Ga14 1 0.68385700 0.68385700 0.55042700 1
Ga Ga15 1 0.31614300 0.31614300 0.44957300 1
|
# generated using pymatgen
data_Zr3Ga5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15594000
_cell_length_b 8.91212800
_cell_length_c 9.10288600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Ga5
_chemical_formula_sum 'Zr12 Ga20'
_cell_volume 580.53339786
_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 0.50000000 0.29452800 0.00000000 1.0
Zr Zr1 1 0.50000000 0.70547200 0.00000000 1.0
Zr Zr2 1 0.50000000 0.70547200 0.50000000 1.0
Zr Zr3 1 0.50000000 0.29452800 0.50000000 1.0
Zr Zr4 1 0.63690900 0.00000000 0.25000000 1.0
Zr Zr5 1 0.36309100 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.79452800 0.00000000 1.0
Zr Zr7 1 0.00000000 0.20547200 0.00000000 1.0
Zr Zr8 1 0.00000000 0.20547200 0.50000000 1.0
Zr Zr9 1 0.00000000 0.79452800 0.50000000 1.0
Zr Zr10 1 0.13690900 0.50000000 0.25000000 1.0
Zr Zr11 1 0.86309100 0.50000000 0.75000000 1.0
Ga Ga12 1 0.28751950 0.78967550 0.25000000 1.0
Ga Ga13 1 0.71248050 0.21032450 0.75000000 1.0
Ga Ga14 1 0.28751950 0.21032450 0.25000000 1.0
Ga Ga15 1 0.71248050 0.78967550 0.75000000 1.0
Ga Ga16 1 0.01685300 0.00000000 0.25000000 1.0
Ga Ga17 1 0.98314700 0.00000000 0.75000000 1.0
Ga Ga18 1 0.31614300 0.00000000 0.05042700 1.0
Ga Ga19 1 0.68385700 0.00000000 0.94957300 1.0
Ga Ga20 1 0.68385700 0.00000000 0.55042700 1.0
Ga Ga21 1 0.31614300 0.00000000 0.44957300 1.0
Ga Ga22 1 0.78751950 0.28967550 0.25000000 1.0
Ga Ga23 1 0.21248050 0.71032450 0.75000000 1.0
Ga Ga24 1 0.78751950 0.71032450 0.25000000 1.0
Ga Ga25 1 0.21248050 0.28967550 0.75000000 1.0
Ga Ga26 1 0.51685300 0.50000000 0.25000000 1.0
Ga Ga27 1 0.48314700 0.50000000 0.75000000 1.0
Ga Ga28 1 0.81614300 0.50000000 0.05042700 1.0
Ga Ga29 1 0.18385700 0.50000000 0.94957300 1.0
Ga Ga30 1 0.18385700 0.50000000 0.55042700 1.0
Ga Ga31 1 0.81614300 0.50000000 0.44957300 1.0
|
[
[
0.1934074047138886,
4.433329661885077,
9.102886
],
[
4.286882275377497,
1.1464984396860156,
9.102886
],
[
4.286882275377497,
1.1464984396860156,
4.551443
],
[
0.1934074047138886,
4.433329661885077,
4.551443
],
[
2.853536819857324,
3.553842736343543,
6.8271645
],
[
1.6267528602340613,
2.0259853652275495,
2.2757215000000004
],
[
2.7497601332654447,
0.4307348303007805,
6.8271645
],
[
1.730529546825942,
5.149093271270313,
2.2757215000000004
],
[
-0.1734188359153741,
2.7778839413985588,
6.8271645
],
[
4.65370851600676,
2.801944160172534,
2.2757215000000004
],
[
0.07550632197858012,
0.09403684299577761,
6.8271645
],
[
4.404783358112805,
5.485791258575315,
2.275721500000001
],
[
1.416412220333131,
1.7640235955149903,
8.643854767678
],
[
3.063877459758255,
3.815804506056103,
0.4590312323220005
],
[
3.063877459758255,
3.815804506056103,
4.0924117676780005
],
[
1.416412220333131,
1.7640235955149903,
5.010474232322
]
] |
[
[
5.71475071,
0,
3.499275582463282e-16
],
[
-1.2344610299086143,
5.579828101571093,
3.499275582463282e-16
],
[
0,
0,
9.102886
]
] |
[
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.602183
| 0
| 0
| 63
| 63
|
[
"Ga",
"Zr"
] |
mp-1208033
|
mp-1208033
|
TlPt3O4
|
# generated using pymatgen
data_TlPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.94247903
_cell_length_b 6.94247903
_cell_length_c 6.94247903
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPt3O4
_chemical_formula_sum 'Tl2 Pt6 O8'
_cell_volume 236.60762266
_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
Tl Tl0 1 0.50000000 0.50000000 0.50000000 1
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.00000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
Pt Pt4 1 0.00000000 0.50000000 0.00000000 1
Pt Pt5 1 0.50000000 0.00000000 0.50000000 1
Pt Pt6 1 0.00000000 0.00000000 0.50000000 1
Pt Pt7 1 0.50000000 0.50000000 0.00000000 1
O O8 1 0.14244700 0.14244700 0.14244700 1
O O9 1 0.85755300 0.85755300 0.85755300 1
O O10 1 0.14244700 0.14244700 0.57265900 1
O O11 1 0.14244700 0.57265900 0.14244700 1
O O12 1 0.85755300 0.85755300 0.42734100 1
O O13 1 0.85755300 0.42734100 0.85755300 1
O O14 1 0.57265900 0.14244700 0.14244700 1
O O15 1 0.42734100 0.85755300 0.85755300 1
|
# generated using pymatgen
data_TlPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.81814800
_cell_length_b 9.81814800
_cell_length_c 9.81814800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlPt3O4
_chemical_formula_sum 'Tl8 Pt24 O32'
_cell_volume 946.43049083
_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
Tl Tl0 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl2 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl3 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl4 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl5 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.00000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.00000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.00000000 1.0
Pt Pt11 1 0.75000000 0.25000000 0.00000000 1.0
Pt Pt12 1 0.00000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.00000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.75000000 0.50000000 0.25000000 1.0
Pt Pt15 1 0.75000000 0.50000000 0.75000000 1.0
Pt Pt16 1 0.75000000 0.25000000 0.50000000 1.0
Pt Pt17 1 0.75000000 0.75000000 0.50000000 1.0
Pt Pt18 1 0.00000000 0.75000000 0.75000000 1.0
Pt Pt19 1 0.00000000 0.75000000 0.25000000 1.0
Pt Pt20 1 0.25000000 0.00000000 0.25000000 1.0
Pt Pt21 1 0.25000000 0.00000000 0.75000000 1.0
Pt Pt22 1 0.25000000 0.75000000 0.50000000 1.0
Pt Pt23 1 0.25000000 0.25000000 0.50000000 1.0
Pt Pt24 1 0.50000000 0.25000000 0.75000000 1.0
Pt Pt25 1 0.50000000 0.25000000 0.25000000 1.0
Pt Pt26 1 0.25000000 0.50000000 0.75000000 1.0
Pt Pt27 1 0.25000000 0.50000000 0.25000000 1.0
Pt Pt28 1 0.25000000 0.25000000 0.00000000 1.0
Pt Pt29 1 0.25000000 0.75000000 0.00000000 1.0
Pt Pt30 1 0.50000000 0.75000000 0.25000000 1.0
Pt Pt31 1 0.50000000 0.75000000 0.75000000 1.0
O O32 1 0.64244700 0.14244700 0.64244700 1.0
O O33 1 0.85755300 0.35755300 0.35755300 1.0
O O34 1 0.64244700 0.35755300 0.85755300 1.0
O O35 1 0.85755300 0.35755300 0.64244700 1.0
O O36 1 0.85755300 0.14244700 0.14244700 1.0
O O37 1 0.64244700 0.14244700 0.35755300 1.0
O O38 1 0.85755300 0.14244700 0.85755300 1.0
O O39 1 0.64244700 0.35755300 0.14244700 1.0
O O40 1 0.64244700 0.64244700 0.14244700 1.0
O O41 1 0.85755300 0.85755300 0.85755300 1.0
O O42 1 0.64244700 0.85755300 0.35755300 1.0
O O43 1 0.85755300 0.85755300 0.14244700 1.0
O O44 1 0.85755300 0.64244700 0.64244700 1.0
O O45 1 0.64244700 0.64244700 0.85755300 1.0
O O46 1 0.85755300 0.64244700 0.35755300 1.0
O O47 1 0.64244700 0.85755300 0.64244700 1.0
O O48 1 0.14244700 0.14244700 0.14244700 1.0
O O49 1 0.35755300 0.35755300 0.85755300 1.0
O O50 1 0.14244700 0.35755300 0.35755300 1.0
O O51 1 0.35755300 0.35755300 0.14244700 1.0
O O52 1 0.35755300 0.14244700 0.64244700 1.0
O O53 1 0.14244700 0.14244700 0.85755300 1.0
O O54 1 0.35755300 0.14244700 0.35755300 1.0
O O55 1 0.14244700 0.35755300 0.64244700 1.0
O O56 1 0.14244700 0.64244700 0.64244700 1.0
O O57 1 0.35755300 0.85755300 0.35755300 1.0
O O58 1 0.14244700 0.85755300 0.85755300 1.0
O O59 1 0.35755300 0.85755300 0.64244700 1.0
O O60 1 0.35755300 0.64244700 0.14244700 1.0
O O61 1 0.14244700 0.64244700 0.35755300 1.0
O O62 1 0.35755300 0.64244700 0.85755300 1.0
O O63 1 0.14244700 0.85755300 0.14244700 1.0
|
[
[
4.008242136813832,
2.8342551955787187,
6.942479030000002
],
[
0,
0,
0
],
[
3.0061816026103743,
7.004352256472903e-16,
5.206859272500001
],
[
1.002060534203458,
2.834255195578718,
1.7356197575000012
],
[
3.0061816026103743,
7.004352256472903e-16,
1.7356197575000014
],
[
1.002060534203458,
2.834255195578718,
5.206859272500001
],
[
4.0082421368138315,
2.8342551955787174,
3.4712395150000006
],
[
4.952824978371287e-16,
1.4008704512945806e-15,
3.4712395150000015
],
[
4.287969339057795,
4.8610480914682315,
10.413718545
],
[
3.7285149345698683,
0.8074622996892068,
3.4712395150000024
],
[
6.012363205220748,
2.4223868990676096,
10.413718545
],
[
6.874560138302225,
4.861048091468232,
11.907087439227181
],
[
2.004121068406918,
3.2461234920898283,
3.471239515000003
],
[
1.141924135325442,
0.8074622996892056,
1.9778706207728232
],
[
6.874560138302225,
4.861048091468232,
8.92034965077282
],
[
1.141924135325439,
0.8074622996892049,
4.964608409227181
]
] |
[
[
6.012363205220748,
0,
3.471239515000001
],
[
2.0041210684069157,
5.668510391157435,
3.4712395150000006
],
[
0,
0,
6.942479029999999
]
] |
[
81,
81,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.883001
| 1.4657
| 0
| 225
| 225
|
[
"O",
"Pt",
"Tl"
] |
mp-1025411
|
mp-1025411
|
CeSi2Rh
|
# generated using pymatgen
data_CeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.68361625
_cell_length_b 8.68361625
_cell_length_c 4.15908800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.99930509
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Rh
_chemical_formula_sum 'Ce2 Si4 Rh2'
_cell_volume 147.23753988
_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
Ce Ce0 1 0.60578100 0.39421900 0.25000000 1
Ce Ce1 1 0.39421900 0.60578100 0.75000000 1
Si Si2 1 0.96297300 0.03702700 0.25000000 1
Si Si3 1 0.03702700 0.96297300 0.75000000 1
Si Si4 1 0.25064700 0.74935300 0.25000000 1
Si Si5 1 0.74935300 0.25064700 0.75000000 1
Rh Rh6 1 0.82223500 0.17776500 0.25000000 1
Rh Rh7 1 0.17776500 0.82223500 0.75000000 1
|
# generated using pymatgen
data_CeSi2Rh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20161600
_cell_length_b 16.85132599
_cell_length_c 4.15908800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSi2Rh
_chemical_formula_sum 'Ce4 Si8 Rh4'
_cell_volume 294.47507951
_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 0.00000000 0.39421900 0.75000000 1.0
Ce Ce1 1 0.50000000 0.10578100 0.25000000 1.0
Ce Ce2 1 0.50000000 0.89421900 0.75000000 1.0
Ce Ce3 1 0.00000000 0.60578100 0.25000000 1.0
Si Si4 1 0.00000000 0.03702700 0.75000000 1.0
Si Si5 1 0.50000000 0.46297300 0.25000000 1.0
Si Si6 1 0.50000000 0.24935300 0.75000000 1.0
Si Si7 1 0.00000000 0.25064700 0.25000000 1.0
Si Si8 1 0.50000000 0.53702700 0.75000000 1.0
Si Si9 1 0.00000000 0.96297300 0.25000000 1.0
Si Si10 1 0.00000000 0.74935300 0.75000000 1.0
Si Si11 1 0.50000000 0.75064700 0.25000000 1.0
Rh Rh12 1 0.00000000 0.17776500 0.75000000 1.0
Rh Rh13 1 0.50000000 0.32223500 0.25000000 1.0
Rh Rh14 1 0.50000000 0.67776500 0.75000000 1.0
Rh Rh15 1 0.00000000 0.82223500 0.25000000 1.0
|
[
[
3.119316,
1.6071535496924414,
6.445774292075519
],
[
1.0397720000000004,
2.469650332648191,
1.2213543283531492
],
[
3.1193159999999995,
0.1509518173514276,
0.6054190303173638
],
[
1.0397720000000006,
3.925852064989205,
7.061709590111306
],
[
3.119316,
3.054965219643599,
3.568863470890335
],
[
1.0397720000000001,
1.0218386626970322,
4.098265149538335
],
[
3.1193159999999995,
0.7247130421442822,
2.906590161891753
],
[
1.0397720000000004,
3.3520908401963494,
4.760538458536917
]
] |
[
[
4.159088,
0,
2.546706903286083e-16
],
[
6.556000661481614e-16,
4.076803882340632,
-1.016487629571331
],
[
0,
0,
8.68361625
]
] |
[
58,
58,
14,
14,
14,
14,
45,
45
] |
[
1,
1,
1
] | -0.888499
| 0
| 0.020622
| 63
| 63
|
[
"Ce",
"Rh",
"Si"
] |
mp-1079491
|
mp-1079491
|
LiIn2CuSe4
|
# generated using pymatgen
data_LiIn2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25588695
_cell_length_b 7.25588695
_cell_length_c 7.25588695
_cell_angle_alpha 131.57394366
_cell_angle_beta 131.57394366
_cell_angle_gamma 70.90277468
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2CuSe4
_chemical_formula_sum 'Li1 In2 Cu1 Se4'
_cell_volume 209.37466071
_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 0.25000000 0.75000000 0.50000000 1
In In1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.75000000 0.25000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.63729900 0.64864400 0.52878100 1
Se Se5 1 0.11986300 0.10851800 0.47121900 1
Se Se6 1 0.89148200 0.36270100 0.01134500 1
Se Se7 1 0.35135600 0.88013700 0.98865500 1
|
# generated using pymatgen
data_LiIn2CuSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95172000
_cell_length_b 5.95172000
_cell_length_c 11.82140600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiIn2CuSe4
_chemical_formula_sum 'Li2 In4 Cu2 Se8'
_cell_volume 418.74932138
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.25000000 1.0
Li Li1 1 0.00000000 0.50000000 0.75000000 1.0
In In2 1 0.50000000 0.50000000 0.00000000 1.0
In In3 1 0.00000000 0.50000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.50000000 1.0
In In5 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50000000 1.0
Se Se8 1 0.27006300 0.25871800 0.37858100 1.0
Se Se9 1 0.72993700 0.74128200 0.37858100 1.0
Se Se10 1 0.24128200 0.77006300 0.12141900 1.0
Se Se11 1 0.75871800 0.22993700 0.12141900 1.0
Se Se12 1 0.77006300 0.75871800 0.87858100 1.0
Se Se13 1 0.22993700 0.24128200 0.87858100 1.0
Se Se14 1 0.74128200 0.27006300 0.62141900 1.0
Se Se15 1 0.25871800 0.72993700 0.62141900 1.0
|
[
[
0.5337663263423659,
3.986986317754727,
1.1869620207584428
],
[
2.1652204297075013,
2.6579908785031514,
-2.4409814543917614
],
[
3.796674533072638,
1.3289954392515757,
1.1869620204580311
],
[
0,
0,
0
],
[
3.3402220696861993,
0.5768797083068101,
3.6733564093069457
],
[
-0.061376807689816466,
3.4481796707915957,
3.6179705404245017
],
[
3.8729633460633286,
4.678792235666257,
-2.5624840480873883
],
[
1.5090731107702944,
1.9281118992479436,
0.01900518078888894
]
] |
[
[
5.428128636437773,
0,
-2.4409814546921753
],
[
-1.0976877770227695,
5.315981757006302,
-2.4409814540913506
],
[
0,
0,
7.25588695
]
] |
[
3,
49,
49,
29,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.883619
| 0.0001
| 0.003922
| 82
| 82
|
[
"Cu",
"In",
"Li",
"Se"
] |
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