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-20984
|
mp-20984
|
Ce3In
|
# generated using pymatgen
data_Ce3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81498200
_cell_length_b 4.81498200
_cell_length_c 4.81498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3In
_chemical_formula_sum 'Ce3 In1'
_cell_volume 111.63079143
_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 0.50000000 0.50000000 0.00000000 1
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce3In
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81498200
_cell_length_b 4.81498200
_cell_length_c 4.81498200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3In
_chemical_formula_sum 'Ce3 In1'
_cell_volume 111.63079143
_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 0.50000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.00000000 0.50000000 0.50000000 1.0
In In3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.407491,
2.407491,
2.94832614712606e-16
],
[
2.407491,
0,
2.407491
],
[
-1.47416307356303e-16,
2.407491,
2.407491
],
[
0,
0,
0
]
] |
[
[
4.814982,
0,
2.94832614712606e-16
],
[
-2.94832614712606e-16,
4.814982,
2.94832614712606e-16
],
[
0,
0,
4.814982
]
] |
[
58,
58,
58,
49
] |
[
1,
1,
1
] | -0.203526
| 0
| 0
| 221
| 221
|
[
"Ce",
"In"
] |
mp-1114642
|
mp-1114642
|
Rb2LiGaF6
|
# generated using pymatgen
data_Rb2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89022636
_cell_length_b 5.89022636
_cell_length_c 5.89022636
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiGaF6
_chemical_formula_sum 'Rb2 Li1 Ga1 F6'
_cell_volume 144.50436184
_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.23379500 0.23379500 0.76620500 1
F F5 1 0.23379500 0.76620500 0.76620500 1
F F6 1 0.76620500 0.76620500 0.23379500 1
F F7 1 0.23379500 0.76620500 0.23379500 1
F F8 1 0.76620500 0.23379500 0.76620500 1
F F9 1 0.76620500 0.23379500 0.23379500 1
|
# generated using pymatgen
data_Rb2LiGaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33003800
_cell_length_b 8.33003800
_cell_length_c 8.33003800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiGaF6
_chemical_formula_sum 'Rb8 Li4 Ga4 F24'
_cell_volume 578.01744815
_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
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
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
F F16 1 0.73379500 0.50000000 0.00000000 1.0
F F17 1 0.00000000 0.76620500 0.00000000 1.0
F F18 1 0.76620500 0.00000000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.73379500 1.0
F F20 1 0.00000000 0.50000000 0.26620500 1.0
F F21 1 0.00000000 0.23379500 0.00000000 1.0
F F22 1 0.73379500 0.00000000 0.50000000 1.0
F F23 1 0.00000000 0.26620500 0.50000000 1.0
F F24 1 0.76620500 0.50000000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.23379500 1.0
F F26 1 0.00000000 0.00000000 0.76620500 1.0
F F27 1 0.00000000 0.73379500 0.50000000 1.0
F F28 1 0.23379500 0.50000000 0.50000000 1.0
F F29 1 0.50000000 0.76620500 0.50000000 1.0
F F30 1 0.26620500 0.00000000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.23379500 1.0
F F32 1 0.50000000 0.50000000 0.76620500 1.0
F F33 1 0.50000000 0.23379500 0.50000000 1.0
F F34 1 0.23379500 0.00000000 0.00000000 1.0
F F35 1 0.50000000 0.26620500 0.00000000 1.0
F F36 1 0.26620500 0.50000000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.73379500 1.0
F F38 1 0.50000000 0.00000000 0.26620500 1.0
F F39 1 0.50000000 0.73379500 0.00000000 1.0
|
[
[
5.101085661800743,
3.6070122628727734,
8.835339539999998
],
[
1.7003618872669146,
1.2023374209575917,
2.94511318
],
[
3.4007237745338292,
2.404674841915183,
5.890226359999998
],
[
0,
0,
0
],
[
1.590144429734273,
1.1244019093311206,
5.890226359999999
],
[
4.3060134469336075,
1.1244019093311206,
7.458234068163799
],
[
5.211303119333386,
3.6849477744992445,
5.890226359999998
],
[
2.4954341021340514,
3.684947774499245,
7.458234068163799
],
[
4.306013446933608,
1.124401909331119,
4.322218651836199
],
[
2.4954341021340514,
3.6849477744992445,
4.322218651836199
]
] |
[
[
5.101085661800744,
0,
2.9451131799999994
],
[
1.7003618872669135,
4.809349683830365,
2.945113179999999
],
[
0,
0,
5.890226359999999
]
] |
[
37,
37,
3,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.077587
| 5.9844
| 0.013793
| 225
| 225
|
[
"F",
"Ga",
"Li",
"Rb"
] |
mp-1217848
|
mp-1217848
|
Tb(CuS)3
|
# generated using pymatgen
data_Tb(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46010886
_cell_length_b 7.46010886
_cell_length_c 7.46010800
_cell_angle_alpha 53.28131514
_cell_angle_beta 53.28131514
_cell_angle_gamma 53.28131290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CuS)3
_chemical_formula_sum 'Tb2 Cu6 S6'
_cell_volume 247.38749030
_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 0.83352100 0.83352100 0.83352100 1
Tb Tb1 1 0.16647900 0.16647900 0.16647900 1
Cu Cu2 1 0.62336100 0.28499600 0.96141000 1
Cu Cu3 1 0.96141000 0.62336100 0.28499600 1
Cu Cu4 1 0.28499600 0.96141000 0.62336100 1
Cu Cu5 1 0.71500400 0.03859000 0.37663900 1
Cu Cu6 1 0.03859000 0.37663900 0.71500400 1
Cu Cu7 1 0.37663900 0.71500400 0.03859000 1
S S8 1 0.41660900 0.08259800 0.74816200 1
S S9 1 0.08259800 0.74816200 0.41660900 1
S S10 1 0.74816200 0.41660900 0.08259800 1
S S11 1 0.25183800 0.58339100 0.91740200 1
S S12 1 0.91740200 0.25183800 0.58339100 1
S S13 1 0.58339100 0.91740200 0.25183800 1
|
# generated using pymatgen
data_Tb(CuS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.69012794
_cell_length_b 6.69012794
_cell_length_c 19.14694609
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CuS)3
_chemical_formula_sum 'Tb6 Cu18 S18'
_cell_volume 742.16247611
_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
Tb Tb0 1 0.66666667 0.33333333 0.16685433 1.0
Tb Tb1 1 0.00000000 0.00000000 0.16647900 1.0
Tb Tb2 1 0.33333333 0.66666667 0.50018767 1.0
Tb Tb3 1 0.66666667 0.33333333 0.49981233 1.0
Tb Tb4 1 0.00000000 0.00000000 0.83352100 1.0
Tb Tb5 1 0.33333333 0.66666667 0.83314567 1.0
Cu Cu6 1 0.33343867 0.32851233 0.28992233 1.0
Cu Cu7 1 0.67148767 0.00492633 0.28992233 1.0
Cu Cu8 1 0.99507367 0.66656133 0.28992233 1.0
Cu Cu9 1 0.67159300 0.66677200 0.04341100 1.0
Cu Cu10 1 0.99517900 0.32840700 0.04341100 1.0
Cu Cu11 1 0.33322800 0.00482100 0.04341100 1.0
Cu Cu12 1 0.00010533 0.66184567 0.62325567 1.0
Cu Cu13 1 0.33815433 0.33825967 0.62325567 1.0
Cu Cu14 1 0.66174033 0.99989467 0.62325567 1.0
Cu Cu15 1 0.33825967 0.00010533 0.37674433 1.0
Cu Cu16 1 0.66184567 0.66174033 0.37674433 1.0
Cu Cu17 1 0.99989467 0.33815433 0.37674433 1.0
Cu Cu18 1 0.66677200 0.99517900 0.95658900 1.0
Cu Cu19 1 0.00482100 0.67159300 0.95658900 1.0
Cu Cu20 1 0.32840700 0.33322800 0.95658900 1.0
Cu Cu21 1 0.00492633 0.33343867 0.71007767 1.0
Cu Cu22 1 0.32851233 0.99507367 0.71007767 1.0
Cu Cu23 1 0.66656133 0.67148767 0.71007767 1.0
S S24 1 0.33415267 0.33429433 0.08245633 1.0
S S25 1 0.00014167 0.66584733 0.08245633 1.0
S S26 1 0.66570567 0.99985833 0.08245633 1.0
S S27 1 0.00096100 0.33347500 0.25087700 1.0
S S28 1 0.66652500 0.66748600 0.25087700 1.0
S S29 1 0.33251400 0.99903900 0.25087700 1.0
S S30 1 0.00081933 0.66762767 0.41578967 1.0
S S31 1 0.66680833 0.99918067 0.41578967 1.0
S S32 1 0.33237233 0.33319167 0.41578967 1.0
S S33 1 0.66762767 0.66680833 0.58421033 1.0
S S34 1 0.33319167 0.00081933 0.58421033 1.0
S S35 1 0.99918067 0.33237233 0.58421033 1.0
S S36 1 0.66748600 0.00096100 0.74912300 1.0
S S37 1 0.33347500 0.33251400 0.74912300 1.0
S S38 1 0.99903900 0.66652500 0.74912300 1.0
S S39 1 0.33429433 0.00014167 0.91754367 1.0
S S40 1 0.99985833 0.33415267 0.91754367 1.0
S S41 1 0.66584733 0.66570567 0.91754367 1.0
|
[
[
6.849368094022394,
4.622285268605384,
8.726661548469925
],
[
1.3680230623160716,
0.9232082085900125,
4.733064444686726
],
[
3.099019293402529,
3.456844359438,
3.6964497458688976
],
[
5.8787897982852035,
5.3314928839104265,
5.725562548480429
],
[
6.386797718525775,
1.580443459026779,
4.710532177353204
],
[
1.830593437812692,
3.965050018168617,
8.749193815803448
],
[
2.3386013580532645,
0.21400059328497015,
7.734163444676221
],
[
5.118371862935938,
2.0886491177573965,
9.763276247287752
],
[
1.4260936317235118,
2.3103024920408974,
7.112234193902876
],
[
4.658732492351639,
0.45804667022938517,
8.106829866145409
],
[
4.165292865215607,
4.1489274908854625,
9.108799068901533
],
[
4.05209829112286,
1.396565986309934,
4.350926924255116
],
[
3.558658663986828,
5.087446806966011,
5.35289612701124
],
[
6.791297524614954,
3.2351909851544995,
6.347491799253775
]
] |
[
[
5.979879346870314,
0,
2.9998089965783246
],
[
2.237511809468152,
5.5454934771953965,
2.9998089965783246
],
[
0,
0,
7.460108
]
] |
[
65,
65,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.069364
| 1.4056
| 0
| 148
| 148
|
[
"Cu",
"S",
"Tb"
] |
mp-1030566
|
mp-1030566
|
MoW3(SeS)4
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25283857
_cell_length_b 3.25283857
_cell_length_c 36.88341700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001158
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 337.97669236
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391000 1
W W1 1 0.00000000 0.00000000 0.46965700 1
W W2 1 0.33333300 0.66666700 0.28179600 1
W W3 1 0.33333300 0.66666700 0.65754500 1
Se Se4 1 0.33333300 0.66666700 0.04786500 1
Se Se5 1 0.33333300 0.66666700 0.42332900 1
Se Se6 1 0.33333300 0.66666700 0.13995700 1
Se Se7 1 0.33333300 0.66666700 0.51601300 1
S S8 1 0.00000000 0.00000000 0.32384900 1
S S9 1 0.00000000 0.00000000 0.69960900 1
S S10 1 0.00000000 0.00000000 0.23974400 1
S S11 1 0.00000000 0.00000000 0.61547500 1
|
# generated using pymatgen
data_MoW3(SeS)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.25283857
_cell_length_b 3.25283857
_cell_length_c 36.88341700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoW3(SeS)4
_chemical_formula_sum 'Mo1 W3 Se4 S4'
_cell_volume 337.97673191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.09391000 1.0
W W1 1 0.00000000 0.00000000 0.46965700 1.0
W W2 1 0.33333333 0.66666667 0.28179600 1.0
W W3 1 0.33333333 0.66666667 0.65754500 1.0
Se Se4 1 0.33333333 0.66666667 0.04786500 1.0
Se Se5 1 0.33333333 0.66666667 0.42332900 1.0
Se Se6 1 0.33333333 0.66666667 0.13995700 1.0
Se Se7 1 0.33333333 0.66666667 0.51601300 1.0
S S8 1 0.00000000 0.00000000 0.32384900 1.0
S S9 1 0.00000000 0.00000000 0.69960900 1.0
S S10 1 0.00000000 0.00000000 0.23974400 1.0
S S11 1 0.00000000 0.00000000 0.61547500 1.0
|
[
[
0,
0,
33.419695309530006
],
[
0,
0,
19.560862022031
],
[
1.6264190003251582,
0.9390136667956408,
26.489817623068003
],
[
1.6264190003251582,
0.9390136667956408,
12.630910568734999
],
[
1.6264190003251582,
0.9390136667956408,
35.117992245295
],
[
1.6264190003251582,
0.9390136667956408,
21.269596964807
],
[
1.6264190003251582,
0.9390136667956408,
31.721324606931002
],
[
1.6264190003251582,
0.9390136667956408,
17.851094343579
],
[
0,
0,
24.938759287967
],
[
0,
0,
11.079446516047
],
[
0,
0,
28.040839074752004
],
[
0,
0,
14.182595921925001
]
] |
[
[
3.2528380006503177,
0,
9.214540110215929e-16
],
[
-1.6264190003251597,
2.8170410003869226,
1.9917891714467768e-16
],
[
0,
0,
36.883417
]
] |
[
42,
74,
74,
74,
34,
34,
34,
34,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.027555
| 0.8016
| 0.076525
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1104503
|
mp-1104503
|
YGa3Ru
|
# generated using pymatgen
data_YGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46352200
_cell_length_b 6.46352200
_cell_length_c 6.46352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa3Ru
_chemical_formula_sum 'Y3 Ga9 Ru3'
_cell_volume 270.02731253
_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
Y Y0 1 0.50000000 0.50000000 0.00000000 1
Y Y1 1 0.50000000 0.00000000 0.50000000 1
Y Y2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.20878900 0.20878900 0.79121100 1
Ga Ga5 1 0.20878900 0.79121100 0.20878900 1
Ga Ga6 1 0.79121100 0.20878900 0.20878900 1
Ga Ga7 1 0.79121100 0.79121100 0.79121100 1
Ga Ga8 1 0.79121100 0.79121100 0.20878900 1
Ga Ga9 1 0.79121100 0.20878900 0.79121100 1
Ga Ga10 1 0.20878900 0.79121100 0.79121100 1
Ga Ga11 1 0.20878900 0.20878900 0.20878900 1
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46352200
_cell_length_b 6.46352200
_cell_length_c 6.46352200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGa3Ru
_chemical_formula_sum 'Y3 Ga9 Ru3'
_cell_volume 270.02731253
_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
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Y Y1 1 0.50000000 0.00000000 0.50000000 1.0
Y Y2 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.20878900 0.20878900 0.79121100 1.0
Ga Ga5 1 0.20878900 0.79121100 0.20878900 1.0
Ga Ga6 1 0.79121100 0.20878900 0.20878900 1.0
Ga Ga7 1 0.79121100 0.79121100 0.79121100 1.0
Ga Ga8 1 0.79121100 0.79121100 0.20878900 1.0
Ga Ga9 1 0.79121100 0.20878900 0.79121100 1.0
Ga Ga10 1 0.20878900 0.79121100 0.79121100 1.0
Ga Ga11 1 0.20878900 0.20878900 0.20878900 1.0
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.231761,
3.231761,
3.9577657642592492e-16
],
[
3.231761,
0,
3.231761
],
[
-1.9788828821296246e-16,
3.231761,
3.231761
],
[
3.231761,
3.231761,
3.2317610000000005
],
[
1.349512294858,
1.349512294858,
5.114009705142
],
[
1.3495122948579998,
5.114009705142,
1.3495122948580005
],
[
5.114009705142,
1.349512294858,
1.3495122948580005
],
[
5.114009705142,
5.114009705142,
5.114009705142001
],
[
5.114009705142,
5.114009705142,
1.3495122948580007
],
[
5.114009705142,
1.349512294858,
5.114009705142
],
[
1.3495122948579998,
5.114009705142,
5.114009705142
],
[
1.349512294858,
1.349512294858,
1.3495122948580003
],
[
0,
0,
3.231761
],
[
-1.9788828821296246e-16,
3.231761,
1.9788828821296246e-16
],
[
3.231761,
0,
1.9788828821296246e-16
]
] |
[
[
6.463522,
0,
3.9577657642592492e-16
],
[
-3.9577657642592492e-16,
6.463522,
3.9577657642592492e-16
],
[
0,
0,
6.463522
]
] |
[
39,
39,
39,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] |
[
1,
1,
1
] | -0.588951
| 0
| 0
| 221
| 221
|
[
"Ga",
"Ru",
"Y"
] |
mp-28066
|
mp-28066
|
ThBrN
|
# generated using pymatgen
data_ThBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06090500
_cell_length_b 4.06090500
_cell_length_c 8.69248700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBrN
_chemical_formula_sum 'Th2 Br2 N2'
_cell_volume 143.34736344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.86591100 1
Th Th1 1 0.50000000 0.00000000 0.13408900 1
Br Br2 1 0.50000000 0.00000000 0.66611600 1
Br Br3 1 0.00000000 0.50000000 0.33388400 1
N N4 1 0.00000000 0.00000000 0.00000000 1
N N5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_ThBrN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06090500
_cell_length_b 4.06090500
_cell_length_c 8.69248700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThBrN
_chemical_formula_sum 'Th2 Br2 N2'
_cell_volume 143.34736344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.86591100 1.0
Th Th1 1 0.50000000 0.00000000 0.13408900 1.0
Br Br2 1 0.50000000 0.00000000 0.66611600 1.0
Br Br3 1 0.00000000 0.50000000 0.33388400 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.2432935774728707e-16,
2.0304525,
7.526920110657
],
[
2.0304525,
0,
1.1655668893430002
],
[
2.0304525,
0,
5.790204670492001
],
[
-1.2432935774728707e-16,
2.0304525,
2.902282329508
],
[
0,
0,
0
],
[
2.0304525,
2.0304525,
2.4865871549457414e-16
]
] |
[
[
4.060905,
0,
2.4865871549457414e-16
],
[
-2.4865871549457414e-16,
4.060905,
2.4865871549457414e-16
],
[
0,
0,
8.692487
]
] |
[
90,
90,
35,
35,
7,
7
] |
[
1,
1,
1
] | -2.264307
| 2.6434
| 0
| 129
| 129
|
[
"Th",
"Br",
"N"
] |
mp-1078340
|
mp-1078340
|
Ce(AlPd)2
|
# generated using pymatgen
data_Ce(AlPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30865300
_cell_length_b 4.30865300
_cell_length_c 10.38339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlPd)2
_chemical_formula_sum 'Ce2 Al4 Pd4'
_cell_volume 192.76234682
_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 0.00000000 0.50000000 0.24923300 1
Ce Ce1 1 0.50000000 0.00000000 0.75076700 1
Al Al2 1 0.00000000 0.50000000 0.62549900 1
Al Al3 1 0.50000000 0.00000000 0.37450100 1
Al Al4 1 0.00000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.00000000 0.50000000 0.86751400 1
Pd Pd7 1 0.50000000 0.00000000 0.13248600 1
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ce(AlPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30865300
_cell_length_b 4.30865300
_cell_length_c 10.38339000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlPd)2
_chemical_formula_sum 'Ce2 Al4 Pd4'
_cell_volume 192.76234682
_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 0.00000000 0.50000000 0.24923300 1.0
Ce Ce1 1 0.50000000 0.00000000 0.75076700 1.0
Al Al2 1 0.00000000 0.50000000 0.62549900 1.0
Al Al3 1 0.50000000 0.00000000 0.37450100 1.0
Al Al4 1 0.00000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.00000000 0.50000000 0.86751400 1.0
Pd Pd7 1 0.50000000 0.00000000 0.13248600 1.0
Pd Pd8 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd9 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.31914452627166e-16,
2.1543265,
2.58788343987
],
[
2.1543265,
0,
7.79550656013
],
[
-1.31914452627166e-16,
2.1543265,
6.49480006161
],
[
2.1543265,
0,
3.88858993839
],
[
0,
0,
0
],
[
2.1543265,
2.1543265,
2.63828905254332e-16
],
[
-1.31914452627166e-16,
2.1543265,
9.007736192460001
],
[
2.1543265,
0,
1.37565380754
],
[
0,
0,
5.191695
],
[
2.1543265,
2.1543265,
5.191695
]
] |
[
[
4.308653,
0,
2.63828905254332e-16
],
[
-2.63828905254332e-16,
4.308653,
2.63828905254332e-16
],
[
0,
0,
10.38339
]
] |
[
58,
58,
13,
13,
13,
13,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.814901
| 0
| 0.020248
| 129
| 129
|
[
"Al",
"Ce",
"Pd"
] |
mp-1027795
|
mp-1027795
|
Mo3W(SeS3)2
|
# generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22166771
_cell_length_b 3.22166771
_cell_length_c 37.12696900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999412
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 333.71954472
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333300 0.66666700 0.09337900 1
Mo Mo1 1 0.66666700 0.33333300 0.28175200 1
Mo Mo2 1 0.66666700 0.33333300 0.65863600 1
W W3 1 0.33333300 0.66666700 0.46915100 1
Se Se4 1 0.33333300 0.66666700 0.70472800 1
Se Se5 1 0.33333300 0.66666700 0.61253200 1
S S6 1 0.33333300 0.66666700 0.32361500 1
S S7 1 0.66666700 0.33333300 0.05151000 1
S S8 1 0.66666700 0.33333300 0.42710000 1
S S9 1 0.66666700 0.33333300 0.13526000 1
S S10 1 0.66666700 0.33333300 0.51120400 1
S S11 1 0.33333300 0.66666700 0.23988000 1
|
# generated using pymatgen
data_Mo3W(SeS3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22166771
_cell_length_b 3.22166771
_cell_length_c 37.12696900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo3W(SeS3)2
_chemical_formula_sum 'Mo3 W1 Se2 S6'
_cell_volume 333.71952417
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.33333333 0.66666667 0.09337900 1.0
Mo Mo1 1 0.66666667 0.33333333 0.28175200 1.0
Mo Mo2 1 0.66666667 0.33333333 0.65863600 1.0
W W3 1 0.33333333 0.66666667 0.46915100 1.0
Se Se4 1 0.33333333 0.66666667 0.70472800 1.0
Se Se5 1 0.33333333 0.66666667 0.61253200 1.0
S S6 1 0.33333333 0.66666667 0.32361500 1.0
S S7 1 0.66666667 0.33333333 0.05151000 1.0
S S8 1 0.66666667 0.33333333 0.42710000 1.0
S S9 1 0.66666667 0.33333333 0.13526000 1.0
S S10 1 0.66666667 0.33333333 0.51120400 1.0
S S11 1 0.33333333 0.66666667 0.23988000 1.0
|
[
[
1.6108339981647397,
0.9300153322519443,
33.660089761749006
],
[
4.296871746621019e-16,
1.8600306645038884,
26.666371230312002
],
[
4.296871746621019e-16,
1.8600306645038884,
12.673810645716001
],
[
1.6108339981647397,
0.9300153322519443,
19.708814366680997
],
[
1.6108339981647397,
0.9300153322519443,
10.962554390568
],
[
1.6108339981647397,
0.9300153322519443,
14.385512424492003
],
[
1.6108339981647397,
0.9300153322519443,
25.112124927065004
],
[
4.296871746621019e-16,
1.8600306645038884,
35.214558826810006
],
[
4.296871746621019e-16,
1.8600306645038884,
21.270040540100002
],
[
4.296871746621019e-16,
1.8600306645038884,
32.105175173060005
],
[
4.296871746621019e-16,
1.8600306645038884,
18.147513939324003
],
[
1.6108339981647397,
0.9300153322519443,
28.220951676280002
]
] |
[
[
3.221667996329479,
0,
9.126242674256146e-16
],
[
-1.610833998164739,
2.7900459967558326,
1.9727025244839418e-16
],
[
0,
0,
37.126969
]
] |
[
42,
42,
42,
74,
34,
34,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.126026
| 0.7651
| 0.032742
| 156
| 156
|
[
"Mo",
"S",
"Se",
"W"
] |
mp-1078249
|
mp-1078249
|
Co(RhSe2)2
|
# generated using pymatgen
data_Co(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37955064
_cell_length_b 6.37955064
_cell_length_c 6.42991851
_cell_angle_alpha 60.94337471
_cell_angle_beta 60.94337471
_cell_angle_gamma 34.00046779
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(RhSe2)2
_chemical_formula_sum 'Co1 Rh2 Se4'
_cell_volume 126.05953675
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1
Rh Rh1 1 0.26257800 0.26257800 0.72008400 1
Rh Rh2 1 0.73742200 0.73742200 0.27991600 1
Se Se3 1 0.37114900 0.37114900 0.97330700 1
Se Se4 1 0.62885100 0.62885100 0.02669300 1
Se Se5 1 0.11678600 0.11678600 0.55438800 1
Se Se6 1 0.88321400 0.88321400 0.44561200 1
|
# generated using pymatgen
data_Co(RhSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.20157401
_cell_length_b 3.73045000
_cell_length_c 6.42991851
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.52176867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co(RhSe2)2
_chemical_formula_sum 'Co2 Rh4 Se8'
_cell_volume 252.11907360
_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
Co Co0 1 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh2 1 0.23742200 0.50000000 0.72008400 1.0
Rh Rh3 1 0.26257800 0.00000000 0.27991600 1.0
Rh Rh4 1 0.73742200 0.00000000 0.72008400 1.0
Rh Rh5 1 0.76257800 0.50000000 0.27991600 1.0
Se Se6 1 0.12885100 0.50000000 0.97330700 1.0
Se Se7 1 0.37114900 0.00000000 0.02669300 1.0
Se Se8 1 0.38321400 0.50000000 0.55438800 1.0
Se Se9 1 0.11678600 0.00000000 0.44561200 1.0
Se Se10 1 0.62885100 0.00000000 0.97330700 1.0
Se Se11 1 0.87114900 0.50000000 0.02669300 1.0
Se Se12 1 0.88321400 0.00000000 0.55438800 1.0
Se Se13 1 0.61678600 0.50000000 0.44561200 1.0
|
[
[
0,
0,
0
],
[
1.8652250008610123,
2.4955137620403445,
3.158834098804991
],
[
-1.6266402334805899e-15,
2.7599254180700585,
0.17270401352788295
],
[
1.8652250008610123,
1.354337187592811,
5.459825869972957
],
[
-2.1148982837940352e-15,
3.9011019925175927,
-2.128287757640083
],
[
1.8652250008610114,
4.027915739933658,
1.1899841714986594
],
[
-9.326684943279624e-16,
1.2275234401767456,
2.1415539408342146
]
] |
[
[
3.7304500017220263,
0,
2.284241826994059e-16
],
[
-1.8652250008610154,
5.255439180110405,
-3.098380397667127
],
[
0,
0,
6.42991851
]
] |
[
27,
45,
45,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.588894
| 0
| 0.053523
| 12
| 12
|
[
"Co",
"Rh",
"Se"
] |
mp-1226072
|
mp-1226072
|
Co4H
|
# generated using pymatgen
data_Co4H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53328374
_cell_length_b 2.53328374
_cell_length_c 8.15319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4H
_chemical_formula_sum 'Co4 H1'
_cell_volume 45.31332135
_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
Co Co0 1 0.33333300 0.66666700 0.86604200 1
Co Co1 1 0.33333300 0.66666700 0.37787200 1
Co Co2 1 0.66666700 0.33333300 0.13395800 1
Co Co3 1 0.66666700 0.33333300 0.62212800 1
H H4 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Co4H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.53328374
_cell_length_b 2.53328374
_cell_length_c 8.15319000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co4H
_chemical_formula_sum 'Co4 H1'
_cell_volume 45.31331822
_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
Co Co0 1 0.33333333 0.66666667 0.86604200 1.0
Co Co1 1 0.33333333 0.66666667 0.37787200 1.0
Co Co2 1 0.66666667 0.33333333 0.13395800 1.0
Co Co3 1 0.66666667 0.33333333 0.62212800 1.0
H H4 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.2666419994221259,
0.7312959997040493,
1.0921850260200008
],
[
1.2666419994221259,
0.7312959997040493,
5.072327788320001
],
[
5.4279395835641665e-17,
1.462591999408099,
7.06100497398
],
[
5.4279395835641665e-17,
1.462591999408099,
3.0808622116799995
],
[
0,
0,
0
]
] |
[
[
2.5332839988442513,
0,
7.176209517120662e-16
],
[
-1.2666419994221256,
2.1938879991121483,
1.5511889117615177e-16
],
[
0,
0,
8.15319
]
] |
[
27,
27,
27,
27,
1
] |
[
1,
1,
1
] | -0.029057
| 0
| 0.003881
| 164
| 164
|
[
"Co",
"H"
] |
mp-755070
|
mp-755070
|
CeSmO2
|
# generated using pymatgen
data_CeSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97351503
_cell_length_b 6.09622801
_cell_length_c 4.98385206
_cell_angle_alpha 65.86437553
_cell_angle_beta 89.99007934
_cell_angle_gamma 114.06145878
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSmO2
_chemical_formula_sum 'Ce2 Sm2 O4'
_cell_volume 123.36552108
_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 0.24627700 0.49853900 0.24979200 1
Ce Ce1 1 0.49658300 0.99784300 0.50277700 1
Sm Sm2 1 0.99698800 0.99772000 0.00267700 1
Sm Sm3 1 0.74831300 0.49829300 0.74989500 1
O O4 1 0.74529200 0.49887300 0.25034600 1
O O5 1 0.24507700 0.49168600 0.74872300 1
O O6 1 0.49854200 0.00048000 0.00330300 1
O O7 1 0.99579900 0.99731300 0.50212800 1
|
# generated using pymatgen
data_CeSmO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97868354
_cell_length_b 4.97868354
_cell_length_c 9.95394511
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSmO2
_chemical_formula_sum 'Ce4 Sm4 O8'
_cell_volume 246.73132259
_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 0.50000000 0.75000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce3 1 0.50000000 0.50000000 0.00000000 1.0
Sm Sm4 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm5 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm6 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm7 1 0.00000000 0.50000000 0.25000000 1.0
O O8 1 0.50000000 0.50000000 0.74933200 1.0
O O9 1 0.00000000 0.00000000 0.75066800 1.0
O O10 1 0.50000000 0.00000000 0.99933200 1.0
O O11 1 0.50000000 0.00000000 0.50066800 1.0
O O12 1 0.00000000 0.00000000 0.24933200 1.0
O O13 1 0.50000000 0.50000000 0.25066800 1.0
O O14 1 0.00000000 0.50000000 0.49933200 1.0
O O15 1 0.00000000 0.50000000 0.00066800 1.0
|
[
[
0.4380932052469981,
3.335239657068445,
5.080502195338591
],
[
1.799890279294952,
2.2312154342418067,
2.040225061548381
],
[
4.526908590366102,
0.0017693910099355879,
2.0373034826944623
],
[
3.1724450800457604,
1.1061501661811466,
5.081802135820746
],
[
2.703286573908528,
3.3391973880931882,
6.092630391469826
],
[
0.8943483369572998,
1.0714799075758832,
4.085312769023953
],
[
2.2604139277589916,
0.016860468993921043,
7.111741666981207
],
[
4.067875294162647,
2.225960744063686,
3.053817562812868
]
] |
[
[
4.540946797598086,
0,
2.0287074542721983
],
[
-0.9090062408547364,
4.456904307142755,
2.036784968283529
],
[
0,
0,
6.095566509703077
]
] |
[
58,
58,
62,
62,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.16601
| 0
| 0.060218
| 141
| 141
|
[
"Ce",
"O",
"Sm"
] |
mp-636328
|
mp-636328
|
TiPd3
|
# generated using pymatgen
data_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93200800
_cell_length_b 3.93200800
_cell_length_c 3.93200800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd3
_chemical_formula_sum 'Ti1 Pd3'
_cell_volume 60.79154462
_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
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_TiPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93200800
_cell_length_b 3.93200800
_cell_length_c 3.93200800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPd3
_chemical_formula_sum 'Ti1 Pd3'
_cell_volume 60.79154462
_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 1.0
Pd Pd1 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd2 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.2038302528554467e-16,
1.966004,
1.9660040000000003
],
[
1.966004,
0,
1.9660040000000003
],
[
1.9660039999999999,
1.966004,
2.4076605057108933e-16
]
] |
[
[
3.932008,
0,
2.4076605057108933e-16
],
[
-2.4076605057108933e-16,
3.932008,
2.4076605057108933e-16
],
[
0,
0,
3.932008
]
] |
[
22,
46,
46,
46
] |
[
1,
1,
1
] | -0.641221
| 0
| 0.008431
| 221
| 221
|
[
"Ti",
"Pd"
] |
mp-1104653
|
mp-1104653
|
Er3FeGe3
|
# generated using pymatgen
data_Er3FeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57730245
_cell_length_b 5.57730245
_cell_length_c 13.49420800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 137.29549651
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3FeGe3
_chemical_formula_sum 'Er6 Fe2 Ge6'
_cell_volume 284.68510262
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.79206500 0.20793500 0.39960800 1
Er Er1 1 0.20793500 0.79206500 0.60039200 1
Er Er2 1 0.79206500 0.20793500 0.10039200 1
Er Er3 1 0.20793500 0.79206500 0.89960800 1
Er Er4 1 0.50649600 0.49350400 0.25000000 1
Er Er5 1 0.49350400 0.50649600 0.75000000 1
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1
Ge Ge8 1 0.07458100 0.92541900 0.40794800 1
Ge Ge9 1 0.92541900 0.07458100 0.59205200 1
Ge Ge10 1 0.07458100 0.92541900 0.09205200 1
Ge Ge11 1 0.92541900 0.07458100 0.90794800 1
Ge Ge12 1 0.22731900 0.77268100 0.25000000 1
Ge Ge13 1 0.77268100 0.22731900 0.75000000 1
|
# generated using pymatgen
data_Er3FeGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06140000
_cell_length_b 10.38894800
_cell_length_c 13.49420800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er3FeGe3
_chemical_formula_sum 'Er12 Fe4 Ge12'
_cell_volume 569.37020513
_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 0.00000000 0.20793500 0.89960800 1.0
Er Er1 1 0.50000000 0.29206500 0.10039200 1.0
Er Er2 1 0.00000000 0.20793500 0.60039200 1.0
Er Er3 1 0.50000000 0.29206500 0.39960800 1.0
Er Er4 1 0.00000000 0.49350400 0.75000000 1.0
Er Er5 1 0.50000000 0.00649600 0.25000000 1.0
Er Er6 1 0.50000000 0.70793500 0.89960800 1.0
Er Er7 1 0.00000000 0.79206500 0.10039200 1.0
Er Er8 1 0.50000000 0.70793500 0.60039200 1.0
Er Er9 1 0.00000000 0.79206500 0.39960800 1.0
Er Er10 1 0.50000000 0.99350400 0.75000000 1.0
Er Er11 1 0.00000000 0.50649600 0.25000000 1.0
Fe Fe12 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe14 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe15 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge16 1 0.50000000 0.42541900 0.90794800 1.0
Ge Ge17 1 0.00000000 0.07458100 0.09205200 1.0
Ge Ge18 1 0.50000000 0.42541900 0.59205200 1.0
Ge Ge19 1 0.00000000 0.07458100 0.40794800 1.0
Ge Ge20 1 0.50000000 0.27268100 0.75000000 1.0
Ge Ge21 1 0.00000000 0.22731900 0.25000000 1.0
Ge Ge22 1 0.00000000 0.92541900 0.90794800 1.0
Ge Ge23 1 0.50000000 0.57458100 0.09205200 1.0
Ge Ge24 1 0.00000000 0.92541900 0.59205200 1.0
Ge Ge25 1 0.50000000 0.57458100 0.40794800 1.0
Ge Ge26 1 0.00000000 0.77268100 0.75000000 1.0
Ge Ge27 1 0.50000000 0.72731900 0.25000000 1.0
|
[
[
1.169965599919031e-16,
2.1602259020797208,
8.101814529536002
],
[
2.0306999999018482,
3.034248097198229,
5.3923934704639995
],
[
1.169965599919031e-16,
2.1602259020797208,
12.139497470464
],
[
2.0306999999018482,
3.034248097198229,
1.3547105295360002
],
[
1.3330039777875745e-15,
5.1269873930793315,
10.120656000000002
],
[
2.030699999901848,
0.0674866061986191,
3.3735520000000006
],
[
2.0306999999018474,
1.3796592772274717e-16,
6.747104000000001
],
[
2.0306999999018474,
1.3796592772274717e-16,
13.494208
],
[
2.0306999999018487,
4.419655868597653,
7.989272834816002
],
[
-4.689378649040181e-16,
0.774818130680297,
5.504935165184
],
[
2.0306999999018487,
4.419655868597653,
12.252039165184001
],
[
-4.689378649040181e-16,
0.774818130680297,
1.2421688348160005
],
[
2.0306999999018482,
2.8328687291942214,
10.120656000000002
],
[
3.4647657045507136e-16,
2.3616052700837282,
3.3735520000000006
]
] |
[
[
4.061399999803695,
0,
1.1505009838897665e-15
],
[
-2.030699999901846,
5.19447399927795,
3.415112796634596e-16
],
[
0,
0,
13.494208
]
] |
[
68,
68,
68,
68,
68,
68,
26,
26,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.662671
| 0
| 0.068213
| 63
| 63
|
[
"Er",
"Fe",
"Ge"
] |
mp-753822
|
mp-753822
|
La2Se2O
|
# generated using pymatgen
data_La2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50910500
_cell_length_b 7.49488100
_cell_length_c 9.03745513
_cell_angle_alpha 80.15385891
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Se2O
_chemical_formula_sum 'La8 Se8 O4'
_cell_volume 501.13479267
_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 0.44747200 0.24506000 0.14261200 1
La La1 1 0.05252800 0.74506000 0.14261200 1
La La2 1 0.85166000 0.32490700 0.42609700 1
La La3 1 0.64834000 0.82490700 0.42609700 1
La La4 1 0.35166000 0.17509300 0.57390300 1
La La5 1 0.14834000 0.67509300 0.57390300 1
La La6 1 0.94747200 0.25494000 0.85738800 1
La La7 1 0.55252800 0.75494000 0.85738800 1
Se Se8 1 0.77699300 0.47141800 0.07864600 1
Se Se9 1 0.72300700 0.97141800 0.07864600 1
Se Se10 1 0.12947600 0.06591700 0.32012100 1
Se Se11 1 0.37052400 0.56591700 0.32012100 1
Se Se12 1 0.62947600 0.43408300 0.67987900 1
Se Se13 1 0.87052400 0.93408300 0.67987900 1
Se Se14 1 0.27699300 0.02858200 0.92135400 1
Se Se15 1 0.22300700 0.52858200 0.92135400 1
O O16 1 0.58368900 0.14879100 0.38544200 1
O O17 1 0.91631100 0.64879100 0.38544200 1
O O18 1 0.08368900 0.35120900 0.61455800 1
O O19 1 0.41631100 0.85120900 0.61455800 1
|
# generated using pymatgen
data_La2Se2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49488100
_cell_length_b 7.50910500
_cell_length_c 9.03745513
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.84614109
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Se2O
_chemical_formula_sum 'La8 Se8 O4'
_cell_volume 501.13479249
_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 0.24506000 0.44747200 0.85738800 1.0
La La1 1 0.74506000 0.05252800 0.85738800 1.0
La La2 1 0.32490700 0.85166000 0.57390300 1.0
La La3 1 0.82490700 0.64834000 0.57390300 1.0
La La4 1 0.17509300 0.35166000 0.42609700 1.0
La La5 1 0.67509300 0.14834000 0.42609700 1.0
La La6 1 0.25494000 0.94747200 0.14261200 1.0
La La7 1 0.75494000 0.55252800 0.14261200 1.0
Se Se8 1 0.47141800 0.77699300 0.92135400 1.0
Se Se9 1 0.97141800 0.72300700 0.92135400 1.0
Se Se10 1 0.06591700 0.12947600 0.67987900 1.0
Se Se11 1 0.56591700 0.37052400 0.67987900 1.0
Se Se12 1 0.43408300 0.62947600 0.32012100 1.0
Se Se13 1 0.93408300 0.87052400 0.32012100 1.0
Se Se14 1 0.02858200 0.27699300 0.07864600 1.0
Se Se15 1 0.52858200 0.22300700 0.07864600 1.0
O O16 1 0.14879100 0.58368900 0.61455800 1.0
O O17 1 0.64879100 0.91631100 0.61455800 1.0
O O18 1 0.35120900 0.08368900 0.38544200 1.0
O O19 1 0.85120900 0.41631100 0.38544200 1.0
|
[
[
1.8096419435755993,
3.36011423256,
7.434525119807638
],
[
5.501884544521489,
0.39443826743999993,
6.793701527232754
],
[
2.3992709334910525,
6.3952043643,
4.770206469486935
],
[
6.091513534436942,
4.8684531357,
4.129382876912049
],
[
1.292971667454837,
2.6406518642999997,
3.626425067938181
],
[
4.9852142684007275,
1.1139006357,
2.9856014753632967
],
[
1.88260065737029,
7.11466673256,
0.9621064176174781
],
[
5.57484325831618,
4.14899076744,
0.3212828250425936
],
[
3.481179244905419,
5.834522021265,
7.7225038811170865
],
[
7.173421845851308,
5.429135478735001,
7.081680288542202
],
[
0.48676311105310033,
0.97224887898,
6.059893618825754
],
[
4.1790057119989905,
2.78230362102,
5.419070026250869
],
[
3.2054794898927894,
4.72680137898,
2.336737918599363
],
[
6.897722090838679,
6.5368561210200005,
1.6959143260244791
],
[
0.2110633560404707,
2.079969521265,
0.6741276563080294
],
[
3.9033059569863604,
1.6745829787350002,
0.033304063733145185
],
[
1.0987449376746796,
4.382981988345,
5.36334278345692
],
[
4.79098753862057,
6.880675511655,
4.722519190882037
],
[
2.59349766327121,
0.6284294883450001,
3.0332887539681943
],
[
6.285740264217099,
3.126123011655,
2.3924651613933103
]
] |
[
[
7.38448520189178,
0,
-1.2816471851497686
],
[
-4.598000701355693e-16,
7.509105,
4.598000701355693e-16
],
[
0,
0,
9.03745513
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
34,
34,
34,
34,
34,
34,
34,
34,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.905303
| 2.153
| 0.001321
| 14
| 14
|
[
"La",
"O",
"Se"
] |
mp-1030459
|
mp-1030459
|
Te2Mo2SeS
|
# generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39788548
_cell_length_b 3.39788548
_cell_length_c 38.62552700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998996
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2SeS
_chemical_formula_sum 'Te4 Mo4 Se2 S2'
_cell_volume 386.20915990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70596500 1
Te Te1 1 0.33333300 0.66666700 0.04544700 1
Te Te2 1 0.33333300 0.66666700 0.14242400 1
Te Te3 1 0.00000000 0.00000000 0.60910400 1
Mo Mo4 1 0.00000000 0.00000000 0.09391500 1
Mo Mo5 1 0.00000000 0.00000000 0.46966400 1
Mo Mo6 1 0.33333300 0.66666700 0.28180700 1
Mo Mo7 1 0.33333300 0.66666700 0.65755000 1
Se Se8 1 0.33333300 0.66666700 0.42702300 1
Se Se9 1 0.33333300 0.66666700 0.51226500 1
S S10 1 0.00000000 0.00000000 0.32065300 1
S S11 1 0.00000000 0.00000000 0.24293100 1
|
# generated using pymatgen
data_Te2Mo2SeS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.39788548
_cell_length_b 3.39788548
_cell_length_c 38.62552700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te2Mo2SeS
_chemical_formula_sum 'Te4 Mo4 Se2 S2'
_cell_volume 386.20911981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te0 1 0.00000000 0.00000000 0.70596500 1.0
Te Te1 1 0.33333333 0.66666667 0.04544700 1.0
Te Te2 1 0.33333333 0.66666667 0.14242400 1.0
Te Te3 1 0.00000000 0.00000000 0.60910400 1.0
Mo Mo4 1 0.00000000 0.00000000 0.09391500 1.0
Mo Mo5 1 0.00000000 0.00000000 0.46966400 1.0
Mo Mo6 1 0.33333333 0.66666667 0.28180700 1.0
Mo Mo7 1 0.33333333 0.66666667 0.65755000 1.0
Se Se8 1 0.33333333 0.66666667 0.42702300 1.0
Se Se9 1 0.33333333 0.66666667 0.51226500 1.0
S S10 1 0.00000000 0.00000000 0.32065300 1.0
S S11 1 0.00000000 0.00000000 0.24293100 1.0
|
[
[
0,
0,
11.357256831444998
],
[
1.698942997822279,
0.9808849986588345,
36.870112674431
],
[
1.698942997822279,
0.9808849986588345,
33.124324942552
],
[
0,
0,
15.098564002192001
],
[
0,
0,
34.998010631795
],
[
0,
0,
20.484507487071998
],
[
1.698942997822279,
0.9808849986588345,
27.740583112710997
],
[
1.698942997822279,
0.9808849986588345,
13.227311721149997
],
[
1.698942997822279,
0.9808849986588345,
22.131538583879003
],
[
1.698942997822279,
0.9808849986588345,
18.839021411345
],
[
0,
0,
26.240135890868995
],
[
0,
0,
29.242189100363
]
] |
[
[
3.397885995644558,
0,
9.625427639048788e-16
],
[
-1.6989429978222792,
2.9426549959765036,
2.0806047884756337e-16
],
[
0,
0,
38.625527
]
] |
[
52,
52,
52,
52,
42,
42,
42,
42,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.770236
| 0.5006
| 0.05544
| 156
| 156
|
[
"Mo",
"S",
"Se",
"Te"
] |
mp-1177859
|
mp-1177859
|
Li2SiNiO4
|
# generated using pymatgen
data_Li2SiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21868350
_cell_length_b 5.21502624
_cell_length_c 6.44368751
_cell_angle_alpha 90.12275466
_cell_angle_beta 90.23342965
_cell_angle_gamma 91.80114801
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SiNiO4
_chemical_formula_sum 'Li4 Si2 Ni2 O8'
_cell_volume 175.28008626
_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 0.18787700 0.18671800 0.75204500 1
Li Li1 1 0.31343000 0.68664100 0.50033400 1
Li Li2 1 0.68570400 0.31392200 0.99963600 1
Li Li3 1 0.81390100 0.81173500 0.24787200 1
Si Si4 1 0.17600800 0.17741800 0.25144100 1
Si Si5 1 0.82323200 0.82332200 0.74846100 1
Ni Ni6 1 0.31677800 0.68413800 0.00067000 1
Ni Ni7 1 0.68311700 0.31676600 0.49987400 1
O O8 1 0.13797000 0.78924300 0.74761800 1
O O9 1 0.20908400 0.86236600 0.25292000 1
O O10 1 0.30451000 0.30360300 0.03965900 1
O O11 1 0.30211400 0.30348400 0.46529500 1
O O12 1 0.69640500 0.69497200 0.95998600 1
O O13 1 0.69674400 0.69804700 0.53440400 1
O O14 1 0.78854600 0.13788500 0.75264000 1
O O15 1 0.86178000 0.21253800 0.24714900 1
|
# generated using pymatgen
data_Li2SiNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26087753
_cell_length_b 7.49279452
_cell_length_c 6.44368751
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SiNiO4
_chemical_formula_sum 'Li8 Si4 Ni4 O16'
_cell_volume 350.56407264
_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 0.18697250 0.00000000 0.00000000 1.0
Li Li1 1 0.50000000 0.18590050 0.75000000 1.0
Li Li2 1 0.50000000 0.81409950 0.25000000 1.0
Li Li3 1 0.81302750 0.00000000 0.50000000 1.0
Li Li4 1 0.68697250 0.50000000 0.00000000 1.0
Li Li5 1 0.00000000 0.68590050 0.75000000 1.0
Li Li6 1 0.00000000 0.31409950 0.25000000 1.0
Li Li7 1 0.31302750 0.50000000 0.50000000 1.0
Si Si8 1 0.17638800 0.00000000 0.50000000 1.0
Si Si9 1 0.82361200 0.00000000 0.00000000 1.0
Si Si10 1 0.67638800 0.50000000 0.50000000 1.0
Si Si11 1 0.32361200 0.50000000 0.00000000 1.0
Ni Ni12 1 0.50000000 0.18297500 0.25000000 1.0
Ni Ni13 1 0.50000000 0.81702500 0.75000000 1.0
Ni Ni14 1 0.00000000 0.68297500 0.25000000 1.0
Ni Ni15 1 0.00000000 0.31702500 0.75000000 1.0
O O16 1 0.46328150 0.32493150 0.99617700 1.0
O O17 1 0.53671850 0.32493150 0.50382300 1.0
O O18 1 0.30373150 0.99884150 0.28821800 1.0
O O19 1 0.30373150 0.00115850 0.71178200 1.0
O O20 1 0.69626850 0.99884150 0.21178200 1.0
O O21 1 0.69626850 0.00115850 0.78821800 1.0
O O22 1 0.46328150 0.67506850 0.00382300 1.0
O O23 1 0.53671850 0.67506850 0.49617700 1.0
O O24 1 0.96328150 0.82493150 0.99617700 1.0
O O25 1 0.03671850 0.82493150 0.50382300 1.0
O O26 1 0.80373150 0.49884150 0.28821800 1.0
O O27 1 0.80373150 0.50115850 0.71178200 1.0
O O28 1 0.19626850 0.49884150 0.21178200 1.0
O O29 1 0.19626850 0.50115850 0.78821800 1.0
O O30 1 0.96328150 0.17506850 0.00382300 1.0
O O31 1 0.03671850 0.17506850 0.49617700 1.0
|
[
[
0.9429114443718196,
0.9799777670747932,
1.603825284902533
],
[
3.5294171348300423,
1.6348697899916034,
3.2340274140191125
],
[
1.5246020250942722,
3.576673434184355,
0.020432036854447555
],
[
4.09967022576349,
4.2453567206200935,
4.872852076593582
],
[
0.8963591970741787,
0.9180683469892548,
4.829204765542839
],
[
4.1585656286114405,
4.29402777958194,
1.6475408424253155
],
[
3.515814636863421,
1.6523331599845583,
6.453749307263776
],
[
1.539857983182869,
3.5631794861043744,
3.2407189669604524
],
[
4.093276321785753,
0.7196598440645169,
1.6380224322006924
],
[
4.462945905113679,
1.0905947585445055,
4.828030750217354
],
[
1.5333320318900807,
1.5883425318263829,
6.1980038048927915
],
[
1.5331045647025876,
1.5758448512698953,
3.4552861558289494
],
[
3.5100274652023975,
3.6324904958016226,
0.280409254074932
],
[
3.52600801325351,
3.6342587402543143,
3.0227682367029405
],
[
0.5896929365284355,
4.113103510891487,
1.6122167792452176
],
[
0.9669936563977012,
4.495096473276215,
4.871833985616537
]
] |
[
[
5.215014271022601,
0,
0.01117304430925592
],
[
-0.16407325156873026,
5.2160603324238375,
0.021261462941965972
],
[
0,
0,
6.44368751
]
] |
[
3,
3,
3,
3,
14,
14,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.429001
| 3.5592
| 0.037692
| 20
| 20
|
[
"Li",
"Ni",
"O",
"Si"
] |
mp-6122
|
mp-6122
|
Ba2NdSbO6
|
# generated using pymatgen
data_Ba2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11480625
_cell_length_b 6.11480625
_cell_length_c 6.11480610
_cell_angle_alpha 60.29661560
_cell_angle_beta 60.29661560
_cell_angle_gamma 60.29661012
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdSbO6
_chemical_formula_sum 'Ba2 Nd1 Sb1 O6'
_cell_volume 162.75654477
_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 0.74906000 0.74906000 0.74906000 1
Ba Ba1 1 0.25094000 0.25094000 0.25094000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.27011800 0.69268400 0.77101500 1
O O5 1 0.77101500 0.27011800 0.69268400 1
O O6 1 0.69268400 0.77101500 0.27011800 1
O O7 1 0.72988200 0.30731600 0.22898500 1
O O8 1 0.30731600 0.22898500 0.72988200 1
O O9 1 0.22898500 0.72988200 0.30731600 1
|
# generated using pymatgen
data_Ba2NdSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14220022
_cell_length_b 6.14220022
_cell_length_c 14.94449131
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2NdSbO6
_chemical_formula_sum 'Ba6 Nd3 Sb3 O18'
_cell_volume 488.26962385
_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
Ba Ba0 1 0.33333333 0.66666667 0.41572667 1.0
Ba Ba1 1 0.33333333 0.66666667 0.91760667 1.0
Ba Ba2 1 0.00000000 0.00000000 0.74906000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.25094000 1.0
Ba Ba4 1 0.66666667 0.33333333 0.08239333 1.0
Ba Ba5 1 0.66666667 0.33333333 0.58427333 1.0
Nd Nd6 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd7 1 0.66666667 0.33333333 0.33333333 1.0
Nd Nd8 1 0.33333333 0.66666667 0.66666667 1.0
Sb Sb9 1 0.33333333 0.66666667 0.16666667 1.0
Sb Sb10 1 1.00000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.02551233 0.47359067 0.24460567 1.0
O O13 1 0.52640933 0.55192167 0.24460567 1.0
O O14 1 0.44807833 0.97448767 0.24460567 1.0
O O15 1 0.64115433 0.85974267 0.08872767 1.0
O O16 1 0.21858833 0.35884567 0.08872767 1.0
O O17 1 0.14025733 0.78141167 0.08872767 1.0
O O18 1 0.69217900 0.80692400 0.57793900 1.0
O O19 1 0.19307600 0.88525500 0.57793900 1.0
O O20 1 0.11474500 0.30782100 0.57793900 1.0
O O21 1 0.30782100 0.19307600 0.42206100 1.0
O O22 1 0.88525500 0.69217900 0.42206100 1.0
O O23 1 0.80692400 0.11474500 0.42206100 1.0
O O24 1 0.35884567 0.14025733 0.91127233 1.0
O O25 1 0.85974267 0.21858833 0.91127233 1.0
O O26 1 0.78141167 0.64115433 0.91127233 1.0
O O27 1 0.97448767 0.52640933 0.75539433 1.0
O O28 1 0.55192167 0.02551233 0.75539433 1.0
O O29 1 0.47359067 0.44807833 0.75539433 1.0
|
[
[
1.7744341068170255,
1.2575406039956736,
3.0551194952583334
],
[
5.29671480055934,
3.7537792493384834,
9.119581609620655
],
[
0,
0,
0
],
[
3.535574453688182,
2.505659926667078,
6.087350552439494
],
[
2.9167149548981506,
3.6576721571912403,
4.5428543644437385
],
[
4.27961852303619,
1.1475170766157219,
4.78449442324925
],
[
1.7570350590541868,
1.5400587720472392,
6.088050781386002
],
[
4.154433952478215,
1.353647696142915,
7.6318467404352495
],
[
5.314113848322179,
3.471261081286917,
6.086650323492985
],
[
2.7915303843401746,
3.8638027767184346,
7.390206681629738
]
] |
[
[
5.311334446963374,
0,
3.029947502439494
],
[
1.7598144604129906,
5.0113198533341565,
3.029947502439494
],
[
0,
0,
6.1148061
]
] |
[
56,
56,
60,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.013437
| 3.7031
| 0
| 148
| 148
|
[
"Ba",
"Nd",
"O",
"Sb"
] |
mp-754927
|
mp-754927
|
Li5Mn2Ni3O10
|
# generated using pymatgen
data_Li5Mn2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07737651
_cell_length_b 5.09903579
_cell_length_c 7.69869470
_cell_angle_alpha 109.12573756
_cell_angle_beta 101.43908751
_cell_angle_gamma 100.70828539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2Ni3O10
_chemical_formula_sum 'Li5 Mn2 Ni3 O10'
_cell_volume 177.67692213
_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 0.21561000 0.90541300 0.40361200 1
Li Li1 1 0.39691100 0.28973300 0.78846100 1
Li Li2 1 0.50000000 0.49999400 0.50000100 1
Li Li3 1 0.60308500 0.71026400 0.21154400 1
Li Li4 1 0.78438400 0.09458200 0.59638900 1
Mn Mn5 1 0.10006400 0.69887100 0.69478100 1
Mn Mn6 1 0.89993400 0.30114000 0.30521800 1
Ni Ni7 1 0.99998300 0.50000400 0.99998400 1
Ni Ni8 1 0.69573000 0.89353600 0.89704200 1
Ni Ni9 1 0.30427900 0.10645800 0.10296900 1
O O10 1 0.05037500 0.07393600 0.84352500 1
O O11 1 0.32510500 0.69395400 0.93341300 1
O O12 1 0.13061700 0.32322500 0.54137800 1
O O13 1 0.21936300 0.48922100 0.23626200 1
O O14 1 0.43111000 0.88675000 0.65855000 1
O O15 1 0.56890500 0.11325900 0.34144500 1
O O16 1 0.78063200 0.51078200 0.76372900 1
O O17 1 0.86939400 0.67677500 0.45863200 1
O O18 1 0.67489300 0.30604100 0.06658800 1
O O19 1 0.94962600 0.92606100 0.15647700 1
|
# generated using pymatgen
data_Li5Mn2Ni3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07737651
_cell_length_b 5.09903579
_cell_length_c 7.71662252
_cell_angle_alpha 70.49404581
_cell_angle_beta 71.29806018
_cell_angle_gamma 79.29171461
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2Ni3O10
_chemical_formula_sum 'Li5 Mn2 Ni3 O10'
_cell_volume 177.67692224
_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 0.21561000 0.49819900 0.59638800 1.0
Li Li1 1 0.39691100 0.49872800 0.21153900 1.0
Li Li2 1 0.50000000 1.00000000 0.50000000 1.0
Li Li3 1 0.60308900 0.50127200 0.78846100 1.0
Li Li4 1 0.78439000 0.50180100 0.40361200 1.0
Mn Mn5 1 0.10006400 0.99591000 0.30521900 1.0
Mn Mn6 1 0.89993600 0.00409000 0.69478100 1.0
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni8 1 0.69573000 0.00350600 0.10295800 1.0
Ni Ni9 1 0.30427000 0.99649400 0.89704200 1.0
O O10 1 0.05037500 0.76958900 0.15647500 1.0
O O11 1 0.32510500 0.23945900 0.06658700 1.0
O O12 1 0.13061700 0.21815300 0.45862200 1.0
O O13 1 0.21936300 0.74704100 0.76373800 1.0
O O14 1 0.43111000 0.77180000 0.34145000 1.0
O O15 1 0.56889000 0.22820000 0.65855000 1.0
O O16 1 0.78063700 0.25295900 0.23626200 1.0
O O17 1 0.86938300 0.78184700 0.54137800 1.0
O O18 1 0.67489500 0.76054100 0.93341300 1.0
O O19 1 0.94962500 0.23041100 0.84352500 1.0
|
[
[
-0.10830214100988819,
4.198893840771028,
1.3775341662991096
],
[
1.5972217653765213,
1.3436499245848164,
5.1863953362190856
],
[
1.835919342808628,
2.3187448457471556,
2.5105470680230506
],
[
2.0745852718876243,
3.2938815048175734,
-0.1652891121252059
],
[
3.7801018346279753,
0.43862831354067744,
3.6435466182879885
],
[
-0.4138443965813404,
3.24104595073573,
4.08056891359882
],
[
4.085643121127551,
1.3965504043014485,
0.9404657151345099
],
[
4.324081709375562,
2.318791221200576,
5.856275961359263
],
[
2.2965205414589636,
4.143813714743637,
4.712674212938304
],
[
1.3753551046565542,
0.4937038020227256,
0.3084701246160965
],
[
0.15422811909337653,
0.3428815524089523,
6.3197931119411965
],
[
0.7124918423562259,
3.2182431402889264,
5.699327580709164
],
[
0.22830742893197428,
1.4989705931803667,
3.4963766700838264
],
[
0.4533791922745876,
2.2687845697773756,
0.7806937655904994
],
[
0.988487485288477,
4.112343332052565,
3.1544001997679803
],
[
2.683398449492221,
0.5252437478939289,
1.866589856914916
],
[
3.218415040287532,
2.368774684897066,
4.2402956597933965
],
[
3.443570342041604,
3.1385747488580487,
1.524747930863745
],
[
2.959327757341976,
1.419279014022779,
-0.6782508240259914
],
[
3.517603800770913,
4.294649876993438,
-1.2987150188113252
]
] |
[
[
4.976520028754836,
0,
-1.006975981690599
],
[
-1.3046969995015736,
4.637545342038416,
-1.6706600275730308
],
[
0,
0,
7.6986947
]
] |
[
3,
3,
3,
3,
3,
25,
25,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.836375
| 0.1816
| 0.014943
| 2
| 2
|
[
"Li",
"Mn",
"Ni",
"O"
] |
mp-4386
|
mp-4386
|
Cu2SO5
|
# generated using pymatgen
data_Cu2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72965583
_cell_length_b 5.72965583
_cell_length_c 7.85891285
_cell_angle_alpha 62.74351566
_cell_angle_beta 62.74351566
_cell_angle_gamma 68.10021961
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SO5
_chemical_formula_sum 'Cu4 S2 O10'
_cell_volume 199.48938179
_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 0.08014000 0.08014000 0.78111200 1
Cu Cu1 1 0.91986000 0.91986000 0.21888800 1
Cu Cu2 1 0.00000000 0.50000000 0.00000000 1
Cu Cu3 1 0.50000000 0.00000000 0.00000000 1
S S4 1 0.59594600 0.59594600 0.68598600 1
S S5 1 0.40405400 0.40405400 0.31401400 1
O O6 1 0.70864700 0.32540800 0.24520600 1
O O7 1 0.67459200 0.29135300 0.75479400 1
O O8 1 0.29135300 0.67459200 0.75479400 1
O O9 1 0.32540800 0.70864700 0.24520600 1
O O10 1 0.14943000 0.14943000 0.98229900 1
O O11 1 0.85057000 0.85057000 0.01770100 1
O O12 1 0.29993600 0.29993600 0.23020500 1
O O13 1 0.70006400 0.70006400 0.76979500 1
O O14 1 0.69452700 0.69452700 0.46013700 1
O O15 1 0.30547300 0.30547300 0.53986300 1
|
# generated using pymatgen
data_Cu2SO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.49459200
_cell_length_b 6.41627200
_cell_length_c 7.85891285
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.55542419
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SO5
_chemical_formula_sum 'Cu8 S4 O20'
_cell_volume 398.97876403
_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 0.91986000 0.00000000 0.78111200 1.0
Cu Cu1 1 0.58014000 0.50000000 0.21888800 1.0
Cu Cu2 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu3 1 0.75000000 0.75000000 0.00000000 1.0
Cu Cu4 1 0.41986000 0.50000000 0.78111200 1.0
Cu Cu5 1 0.08014000 0.00000000 0.21888800 1.0
Cu Cu6 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu7 1 0.25000000 0.25000000 0.00000000 1.0
S S8 1 0.90405400 0.50000000 0.68598600 1.0
S S9 1 0.59594600 0.00000000 0.31401400 1.0
S S10 1 0.40405400 0.00000000 0.68598600 1.0
S S11 1 0.09594600 0.50000000 0.31401400 1.0
O O12 1 0.48297250 0.80838050 0.24520600 1.0
O O13 1 0.01702750 0.30838050 0.75479400 1.0
O O14 1 0.01702750 0.69161950 0.75479400 1.0
O O15 1 0.48297250 0.19161950 0.24520600 1.0
O O16 1 0.35057000 0.50000000 0.98229900 1.0
O O17 1 0.14943000 0.00000000 0.01770100 1.0
O O18 1 0.70006400 0.00000000 0.23020500 1.0
O O19 1 0.79993600 0.50000000 0.76979500 1.0
O O20 1 0.80547300 0.50000000 0.46013700 1.0
O O21 1 0.69452700 0.00000000 0.53986300 1.0
O O22 1 0.98297250 0.30838050 0.24520600 1.0
O O23 1 0.51702750 0.80838050 0.75479400 1.0
O O24 1 0.51702750 0.19161950 0.75479400 1.0
O O25 1 0.98297250 0.69161950 0.24520600 1.0
O O26 1 0.85057000 0.00000000 0.98229900 1.0
O O27 1 0.64943000 0.50000000 0.01770100 1.0
O O28 1 0.20006400 0.50000000 0.23020500 1.0
O O29 1 0.29993600 0.00000000 0.76979500 1.0
O O30 1 0.30547300 0.00000000 0.46013700 1.0
O O31 1 0.19452700 0.50000000 0.53986300 1.0
|
[
[
2.3431663698100595,
4.584222554416353,
3.210739905108239
],
[
0.5533255147723625,
0.3993864234893647,
1.274936917213987
],
[
0.15624605515702905,
4.9836089779057176,
-1.9826096216996856
],
[
4.188491771716604,
2.4918044889528588,
5.0591623609741525
],
[
0.5010505295708907,
2.013647141958717,
4.075765543238592
],
[
2.3954413550115317,
2.969961835947001,
0.4099112790836342
],
[
2.3743891811910713,
1.451989426539765,
0.5031386616804844
],
[
-0.5879459499641333,
1.6217062302823444,
5.0626007695680215
],
[
0.5221027033913505,
3.531619551365953,
3.982538160641742
],
[
3.4844378345465543,
3.361902747623374,
-0.5769239472457962
],
[
-1.4759330022706874,
4.238908288337266,
5.978903363345987
],
[
4.372424886853109,
0.7447006895684517,
-1.4932265410237604
],
[
1.0964681105414062,
3.488845235508588,
-0.007565615432039918
],
[
1.8000237740410145,
1.4947637423971292,
4.493242437754265
],
[
0.05829259887941697,
1.5223579853077944,
2.751951036837461
],
[
2.838199285703003,
3.461250992597925,
1.7337257854847634
]
] |
[
[
5.480491658850786,
0,
-1.6712770887916653
],
[
-2.583999774268364,
4.9836089779057176,
-1.146971077303853
],
[
0,
0,
7.303924988417744
]
] |
[
29,
29,
29,
29,
16,
16,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.417183
| 0
| 0.01334
| 12
| 12
|
[
"Cu",
"O",
"S"
] |
mp-1205691
|
mp-1205691
|
Ba2ZnOsO6
|
# generated using pymatgen
data_Ba2ZnOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79307413
_cell_length_b 5.79307413
_cell_length_c 5.79307413
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnOsO6
_chemical_formula_sum 'Ba2 Zn1 Os1 O6'
_cell_volume 137.47136960
_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
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1
Os Os3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76156800 0.23843200 0.23843200 1
O O5 1 0.23843200 0.76156800 0.76156800 1
O O6 1 0.23843200 0.76156800 0.23843200 1
O O7 1 0.76156800 0.23843200 0.76156800 1
O O8 1 0.23843200 0.23843200 0.76156800 1
O O9 1 0.76156800 0.76156800 0.23843200 1
|
# generated using pymatgen
data_Ba2ZnOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.19264400
_cell_length_b 8.19264400
_cell_length_c 8.19264400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnOsO6
_chemical_formula_sum 'Ba8 Zn4 Os4 O24'
_cell_volume 549.88547891
_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
Zn Zn8 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.00000000 0.00000000 1.0
Os Os12 1 0.00000000 0.00000000 0.00000000 1.0
Os Os13 1 0.00000000 0.50000000 0.50000000 1.0
Os Os14 1 0.50000000 0.00000000 0.50000000 1.0
Os Os15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23843200 0.00000000 1.0
O O17 1 0.00000000 0.76156800 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.73843200 1.0
O O19 1 0.00000000 0.50000000 0.26156800 1.0
O O20 1 0.73843200 0.50000000 0.00000000 1.0
O O21 1 0.76156800 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.73843200 0.50000000 1.0
O O23 1 0.00000000 0.26156800 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.23843200 1.0
O O25 1 0.00000000 0.00000000 0.76156800 1.0
O O26 1 0.73843200 0.00000000 0.50000000 1.0
O O27 1 0.76156800 0.50000000 0.50000000 1.0
O O28 1 0.50000000 0.23843200 0.50000000 1.0
O O29 1 0.50000000 0.76156800 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.23843200 1.0
O O31 1 0.50000000 0.50000000 0.76156800 1.0
O O32 1 0.23843200 0.50000000 0.50000000 1.0
O O33 1 0.26156800 0.00000000 0.50000000 1.0
O O34 1 0.50000000 0.73843200 0.00000000 1.0
O O35 1 0.50000000 0.26156800 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.73843200 1.0
O O37 1 0.50000000 0.00000000 0.26156800 1.0
O O38 1 0.23843200 0.00000000 0.00000000 1.0
O O39 1 0.26156800 0.50000000 0.00000000 1.0
|
[
[
5.016949362586434,
3.547518915154395,
8.689611195
],
[
1.67231645419548,
1.182506305051465,
2.8965370650000017
],
[
3.344632908390957,
2.36501261010293,
5.79307413
],
[
0,
0,
0
],
[
2.469783967808951,
3.6022358469017366,
4.277791315964161
],
[
4.219481848972963,
1.127789373304124,
7.3083569440358405
],
[
2.469783967808951,
3.6022358469017366,
7.30835694403584
],
[
4.219481848972963,
1.127789373304124,
4.277791315964162
],
[
1.5949350272269456,
1.1277893733041235,
5.79307413
],
[
5.094330789554968,
3.602235846901737,
5.793074130000001
]
] |
[
[
5.016949362586434,
0,
2.896537065
],
[
1.6723164541954771,
4.73002522020586,
2.896537065
],
[
0,
0,
5.793074129999999
]
] |
[
56,
56,
30,
76,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.295213
| 0
| 0
| 225
| 225
|
[
"Ba",
"O",
"Os",
"Zn"
] |
mp-755164
|
mp-755164
|
Mn6O11F
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.51288657
_cell_length_b 4.51288657
_cell_length_c 8.97458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.80731326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn6 O11 F1'
_cell_volume 182.75955711
_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 0.99270200 0.00729800 0.82557900 1
Mn Mn1 1 0.00096600 0.99903400 0.50000000 1
Mn Mn2 1 0.99270200 0.00729800 0.17442100 1
Mn Mn3 1 0.51938800 0.48061200 0.00000000 1
Mn Mn4 1 0.49690200 0.50309800 0.66663500 1
Mn Mn5 1 0.49690200 0.50309800 0.33336500 1
O O6 1 0.80385900 0.19614100 0.66476200 1
O O7 1 0.80385900 0.19614100 0.33523800 1
O O8 1 0.80983100 0.19016900 0.00000000 1
O O9 1 0.30514900 0.30565300 0.83371600 1
O O10 1 0.30594300 0.30602600 0.50000000 1
O O11 1 0.30514900 0.30565300 0.16628400 1
O O12 1 0.69434700 0.69485100 0.83371600 1
O O13 1 0.69397400 0.69405700 0.50000000 1
O O14 1 0.69434700 0.69485100 0.16628400 1
O O15 1 0.19243400 0.80756600 0.66558100 1
O O16 1 0.19243400 0.80756600 0.33441900 1
F F17 1 0.19911400 0.80088600 0.00000000 1
|
# generated using pymatgen
data_Mn6O11F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.33706401
_cell_length_b 6.42699001
_cell_length_c 8.97458500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn6O11F
_chemical_formula_sum 'Mn12 O22 F2'
_cell_volume 365.51911500
_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 0.49270200 0.17442100 1.0
Mn Mn1 1 0.50000000 0.50096600 0.50000000 1.0
Mn Mn2 1 0.50000000 0.49270200 0.82557900 1.0
Mn Mn3 1 0.50000000 0.01938800 0.00000000 1.0
Mn Mn4 1 0.50000000 0.99690200 0.33333333 1.0
Mn Mn5 1 0.50000000 0.99690200 0.66666667 1.0
Mn Mn6 1 0.00000000 0.99270200 0.17442100 1.0
Mn Mn7 1 0.00000000 0.00096600 0.50000000 1.0
Mn Mn8 1 0.00000000 0.99270200 0.82557900 1.0
Mn Mn9 1 0.00000000 0.51938800 0.00000000 1.0
Mn Mn10 1 0.00000000 0.49690200 0.33333333 1.0
Mn Mn11 1 0.00000000 0.49690200 0.66666667 1.0
O O12 1 0.50000000 0.30385900 0.33523800 1.0
O O13 1 0.50000000 0.30385900 0.66476200 1.0
O O14 1 0.50000000 0.30983100 0.00000000 1.0
O O15 1 0.30540100 0.99974800 0.16628400 1.0
O O16 1 0.30598450 0.99995850 0.50000000 1.0
O O17 1 0.30540100 0.99974800 0.83371600 1.0
O O18 1 0.69459900 0.99974800 0.16628400 1.0
O O19 1 0.69401550 0.99995850 0.50000000 1.0
O O20 1 0.69459900 0.99974800 0.83371600 1.0
O O21 1 0.50000000 0.69243400 0.33441900 1.0
O O22 1 0.50000000 0.69243400 0.66558100 1.0
O O23 1 0.00000000 0.80385900 0.33523800 1.0
O O24 1 0.00000000 0.80385900 0.66476200 1.0
O O25 1 0.00000000 0.80983100 0.00000000 1.0
O O26 1 0.80540100 0.49974800 0.16628400 1.0
O O27 1 0.80598450 0.49995850 0.50000000 1.0
O O28 1 0.80540100 0.49974800 0.83371600 1.0
O O29 1 0.19459900 0.49974800 0.16628400 1.0
O O30 1 0.19401550 0.49995850 0.50000000 1.0
O O31 1 0.19459900 0.49974800 0.83371600 1.0
O O32 1 0.00000000 0.19243400 0.33441900 1.0
O O33 1 0.00000000 0.19243400 0.66558100 1.0
F F34 1 0.50000000 0.69911400 0.00000000 1.0
F F35 1 0.00000000 0.19911400 0.00000000 1.0
|
[
[
-0.030186611748524692,
4.479506815711534,
1.5653560902850006
],
[
4.508465697780976,
0.004359015680412985,
4.4872925
],
[
-0.030186611748524692,
4.479506815711534,
7.409228909715
],
[
2.135921787293807,
2.3437064557125717,
8.974585
],
[
2.2388283429014293,
2.242239761520267,
2.9915283333333336
],
[
2.2388283429014293,
2.242239761520267,
5.983056666666667
],
[
0.834048142347807,
3.627364374576718,
3.0086219262300005
],
[
0.834048142347807,
3.627364374576718,
5.96596307377
],
[
0.8067174499130157,
3.654312657851487,
8.974585
],
[
1.3599742040512885,
1.3769661240811024,
1.49232989214
],
[
1.3616070236909998,
1.380549000323595,
4.4872925
],
[
1.3599742040512885,
1.3769661240811024,
7.4822551078599995
],
[
3.0916332015541768,
3.133198199428284,
1.4923298921400001
],
[
3.0880736870860925,
3.1315150598332586,
4.4872925
],
[
3.0916332015541768,
3.133198199428284,
7.48225510786
],
[
3.6322177039590375,
0.868346608120698,
3.001271741115
],
[
3.6322177039590375,
0.868346608120698,
5.973313258885
],
[
3.6016468691525394,
0.8984896979189991,
8.974585
]
] |
[
[
4.51288657,
0,
2.763346046432789e-16
],
[
-0.06358570642185135,
4.512438592560036,
2.763346046432789e-16
],
[
0,
0,
8.974585
]
] |
[
25,
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
9
] |
[
1,
1,
1
] | -1.855387
| 0
| 0.047318
| 38
| 38
|
[
"F",
"Mn",
"O"
] |
mp-29770
|
mp-29770
|
Na3(Mn2Te3)2
|
# generated using pymatgen
data_Na3(Mn2Te3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93055645
_cell_length_b 7.93055645
_cell_length_c 7.57952679
_cell_angle_alpha 89.43581906
_cell_angle_beta 89.43581906
_cell_angle_gamma 120.46423101
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(Mn2Te3)2
_chemical_formula_sum 'Na3 Mn4 Te6'
_cell_volume 410.81279752
_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 0.34828600 0.65171400 0.00000000 1
Na Na1 1 0.65171400 0.34828600 0.00000000 1
Na Na2 1 0.00000000 0.00000000 0.00000000 1
Mn Mn3 1 0.33413200 0.01348600 0.62405600 1
Mn Mn4 1 0.98651400 0.66586800 0.37594400 1
Mn Mn5 1 0.66586800 0.98651400 0.37594400 1
Mn Mn6 1 0.01348600 0.33413200 0.62405600 1
Te Te7 1 0.32210000 0.32210000 0.74129800 1
Te Te8 1 0.67790000 0.67790000 0.25870200 1
Te Te9 1 0.33509800 0.98420500 0.26250000 1
Te Te10 1 0.01579500 0.66490200 0.73750000 1
Te Te11 1 0.66490200 0.01579500 0.73750000 1
Te Te12 1 0.98420500 0.33509800 0.26250000 1
|
# generated using pymatgen
data_Na3(Mn2Te3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87484400
_cell_length_b 13.76814201
_cell_length_c 7.57952679
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.13640089
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3(Mn2Te3)2
_chemical_formula_sum 'Na6 Mn8 Te12'
_cell_volume 821.62559623
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.65171400 0.00000000 1.0
Na Na1 1 0.50000000 0.84828600 0.00000000 1.0
Na Na2 1 0.00000000 0.00000000 0.00000000 1.0
Na Na3 1 0.50000000 0.15171400 0.00000000 1.0
Na Na4 1 0.00000000 0.34828600 0.00000000 1.0
Na Na5 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn6 1 0.17380900 0.83967700 0.37594400 1.0
Mn Mn7 1 0.82619100 0.83967700 0.62405600 1.0
Mn Mn8 1 0.32619100 0.66032300 0.62405600 1.0
Mn Mn9 1 0.67380900 0.66032300 0.37594400 1.0
Mn Mn10 1 0.67380900 0.33967700 0.37594400 1.0
Mn Mn11 1 0.32619100 0.33967700 0.62405600 1.0
Mn Mn12 1 0.82619100 0.16032300 0.62405600 1.0
Mn Mn13 1 0.17380900 0.16032300 0.37594400 1.0
Te Te14 1 0.32210000 0.00000000 0.25870200 1.0
Te Te15 1 0.67790000 0.00000000 0.74129800 1.0
Te Te16 1 0.15965150 0.82455350 0.73750000 1.0
Te Te17 1 0.84034850 0.82455350 0.26250000 1.0
Te Te18 1 0.34034850 0.67544650 0.26250000 1.0
Te Te19 1 0.65965150 0.67544650 0.73750000 1.0
Te Te20 1 0.82210000 0.50000000 0.25870200 1.0
Te Te21 1 0.17790000 0.50000000 0.74129800 1.0
Te Te22 1 0.65965150 0.32455350 0.73750000 1.0
Te Te23 1 0.34034850 0.32455350 0.26250000 1.0
Te Te24 1 0.84034850 0.17544650 0.26250000 1.0
Te Te25 1 0.15965150 0.17544650 0.73750000 1.0
|
[
[
7.620147916128543,
2.380429282801143,
3.8427010579751264
],
[
7.655857310600477,
4.45426772713076,
8.146882846505628
],
[
0,
0,
0
],
[
2.965438907432312,
6.742524286055959,
9.272747499595683
],
[
4.769142702385438,
2.283690981322566,
6.74060683264984
],
[
4.731406980896822,
0.09217272387594236,
2.6422034130278838
],
[
2.9277031859436966,
4.5510060286093355,
5.174344079973726
],
[
2.0405233913597667,
4.6332411030328355,
2.6697350052919666
],
[
5.656322496969369,
2.201455906899066,
1.3146594573316002
],
[
5.591488871126046,
0.1079540392718744,
5.26457621951558
],
[
2.0289658538381614,
2.290293298634161,
6.477524115283534
],
[
2.1053570172030893,
6.726742970660027,
6.650374693107986
],
[
5.667880034490975,
4.544403711297742,
5.437426797340034
]
] |
[
[
7.579159338399883,
0,
0.07463299185718665
],
[
0.11768654992925406,
6.834697009931901,
3.9097614707663797
],
[
0,
0,
7.93055645
]
] |
[
11,
11,
11,
25,
25,
25,
25,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.56858
| 0
| 0.021151
| 12
| 12
|
[
"Mn",
"Na",
"Te"
] |
mp-1187877
|
mp-1187877
|
Yb2AgSb
|
# generated using pymatgen
data_Yb2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30312550
_cell_length_b 5.30312550
_cell_length_c 5.30312550
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2AgSb
_chemical_formula_sum 'Yb2 Ag1 Sb1'
_cell_volume 105.45828785
_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Yb2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49975201
_cell_length_b 7.49975201
_cell_length_c 7.49975201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2AgSb
_chemical_formula_sum 'Yb8 Ag4 Sb4'
_cell_volume 421.83315224
_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
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.592641402457052,
3.2474878792354787,
7.95468825
],
[
1.530880467485684,
1.082495959745159,
2.6515627499999987
],
[
3.0617609349713684,
2.1649919194903195,
5.3031255
],
[
0,
0,
0
]
] |
[
[
4.592641402457053,
0,
2.6515627500000005
],
[
1.5308804674856835,
4.329983838980638,
2.6515627500000005
],
[
0,
0,
5.303125499999999
]
] |
[
70,
70,
47,
51
] |
[
1,
1,
1
] | -0.784218
| 0
| 0.010228
| 225
| 225
|
[
"Ag",
"Sb",
"Yb"
] |
mp-1025274
|
mp-1025274
|
Cs2NpO4
|
# generated using pymatgen
data_Cs2NpO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.38372406
_cell_length_b 8.38372406
_cell_length_c 8.38372406
_cell_angle_alpha 149.54854990
_cell_angle_beta 149.54854990
_cell_angle_gamma 43.60448866
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NpO4
_chemical_formula_sum 'Cs2 Np1 O4'
_cell_volume 150.93954236
_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 0.34920700 0.34920700 0.00000000 1
Cs Cs1 1 0.65079300 0.65079300 0.00000000 1
Np Np2 1 0.00000000 0.00000000 0.00000000 1
O O3 1 0.12348300 0.12348300 0.00000000 1
O O4 1 0.87651700 0.87651700 0.00000000 1
O O5 1 0.50000000 0.00000000 0.50000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Cs2NpO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40350800
_cell_length_b 4.40350800
_cell_length_c 15.56809401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NpO4
_chemical_formula_sum 'Cs4 Np2 O8'
_cell_volume 301.87908510
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.65079300 1.0
Cs Cs1 1 0.50000000 0.50000000 0.84920700 1.0
Cs Cs2 1 0.50000000 0.50000000 0.15079300 1.0
Cs Cs3 1 0.00000000 0.00000000 0.34920700 1.0
Np Np4 1 0.00000000 0.00000000 0.00000000 1.0
Np Np5 1 0.50000000 0.50000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.87651700 1.0
O O7 1 0.50000000 0.50000000 0.62348300 1.0
O O8 1 0.50000000 0.00000000 0.00000000 1.0
O O9 1 0.00000000 0.50000000 0.00000000 1.0
O O10 1 0.50000000 0.50000000 0.37651700 1.0
O O11 1 0.00000000 0.00000000 0.12348300 1.0
O O12 1 0.00000000 0.50000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
1.373842564337447,
1.4796823499730525,
5.047622415078913
],
[
2.5603356289331547,
2.7575819373208805,
1.023181684662766
],
[
0,
0,
0
],
[
0.48580412583963367,
0.5232301059879167,
1.7848885007493815
],
[
3.448374067430968,
3.7140341813060163,
4.285915598992296
],
[
1.8097086690702442,
4.237264287293933,
6.649034089727834
],
[
4.0915586208356585,
2.1186321436469666,
6.649034089884686
]
] |
[
[
4.2489390484007155,
0,
-1.1564599799723083
],
[
-0.3147608551301136,
4.237264287293933,
-1.1564599802860125
],
[
0,
0,
8.38372406
]
] |
[
55,
55,
93,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.847296
| 0.3679
| 0
| 139
| 139
|
[
"Cs",
"Np",
"O"
] |
mp-1212882
|
mp-1212882
|
Dy5BiPd2
|
# generated using pymatgen
data_Dy5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80290298
_cell_length_b 8.80290298
_cell_length_c 8.80290298
_cell_angle_alpha 127.09660785
_cell_angle_beta 127.09660785
_cell_angle_gamma 78.09312874
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5BiPd2
_chemical_formula_sum 'Dy10 Bi2 Pd4'
_cell_volume 420.47374815
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Dy Dy1 1 0.50000000 0.50000000 0.00000000 1
Dy Dy2 1 0.79478800 0.29478800 0.80962000 1
Dy Dy3 1 0.20521200 0.70521200 0.19038000 1
Dy Dy4 1 0.48516800 0.98516800 0.19038000 1
Dy Dy5 1 0.29478800 0.48516800 0.50000000 1
Dy Dy6 1 0.01483200 0.20521200 0.50000000 1
Dy Dy7 1 0.51483200 0.01483200 0.80962000 1
Dy Dy8 1 0.70521200 0.51483200 0.50000000 1
Dy Dy9 1 0.98516800 0.79478800 0.50000000 1
Bi Bi10 1 0.25000000 0.25000000 0.00000000 1
Bi Bi11 1 0.75000000 0.75000000 0.00000000 1
Pd Pd12 1 0.13656700 0.63656700 0.77313500 1
Pd Pd13 1 0.86343300 0.36343300 0.22686500 1
Pd Pd14 1 0.63656700 0.86343300 0.50000000 1
Pd Pd15 1 0.36343300 0.13656700 0.50000000 1
|
# generated using pymatgen
data_Dy5BiPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84238600
_cell_length_b 7.84238600
_cell_length_c 13.67327200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy5BiPd2
_chemical_formula_sum 'Dy20 Bi4 Pd8'
_cell_volume 840.94749615
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.65481000 0.15481000 0.36002200 1.0
Dy Dy3 1 0.84519000 0.34519000 0.13997800 1.0
Dy Dy4 1 0.34519000 0.84519000 0.36002200 1.0
Dy Dy5 1 0.15481000 0.34519000 0.36002200 1.0
Dy Dy6 1 0.65481000 0.84519000 0.13997800 1.0
Dy Dy7 1 0.15481000 0.65481000 0.13997800 1.0
Dy Dy8 1 0.34519000 0.15481000 0.13997800 1.0
Dy Dy9 1 0.84519000 0.65481000 0.36002200 1.0
Dy Dy10 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy11 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy12 1 0.15481000 0.65481000 0.86002200 1.0
Dy Dy13 1 0.34519000 0.84519000 0.63997800 1.0
Dy Dy14 1 0.84519000 0.34519000 0.86002200 1.0
Dy Dy15 1 0.65481000 0.84519000 0.86002200 1.0
Dy Dy16 1 0.15481000 0.34519000 0.63997800 1.0
Dy Dy17 1 0.65481000 0.15481000 0.63997800 1.0
Dy Dy18 1 0.84519000 0.65481000 0.63997800 1.0
Dy Dy19 1 0.34519000 0.15481000 0.86002200 1.0
Bi Bi20 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi21 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi22 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi23 1 0.00000000 0.00000000 0.75000000 1.0
Pd Pd24 1 0.63656750 0.13656750 0.00000000 1.0
Pd Pd25 1 0.86343250 0.36343250 0.50000000 1.0
Pd Pd26 1 0.63656750 0.86343250 0.50000000 1.0
Pd Pd27 1 0.36343250 0.13656750 0.50000000 1.0
Pd Pd28 1 0.13656750 0.63656750 0.50000000 1.0
Pd Pd29 1 0.36343250 0.86343250 0.00000000 1.0
Pd Pd30 1 0.13656750 0.36343250 0.00000000 1.0
Pd Pd31 1 0.86343250 0.63656750 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.641665125899685,
3.4014275164172494,
-3.493337272520607
],
[
3.8682397997192783,
6.701955086987498,
-3.753561131518347
],
[
1.415090452080093,
0.10089994584700199,
5.569789566477135
],
[
2.8941904560528373,
2.0054000294192167,
-0.26022385911666335
],
[
0.6884433319835775,
5.406827545836466,
-1.3418309452188648
],
[
-0.7906566719891671,
3.502327462264251,
4.488182480374935
],
[
2.3891397957465323,
4.7974550034152825,
2.0764522940754535
],
[
4.594886919815793,
1.396027486998033,
3.1580593801776513
],
[
6.073986923788539,
3.3005275705702486,
-2.6719540454161477
],
[
1.3208325629498425,
1.7007137582086247,
2.6547828537396976
],
[
3.962497688849529,
5.102141274625874,
-0.8385544187809097
],
[
0.3272285597017109,
2.4723752102931082,
7.056229034244849
],
[
4.95610169209766,
4.330479822541391,
-5.240000599286062
],
[
4.232212714681024,
0.9290455032691093,
6.102085160990887
],
[
1.0511175371183452,
5.873809529565389,
4.517046253967903
]
] |
[
[
7.021368304367082,
0,
-3.4933372728329424
],
[
-1.7380380525677104,
6.802855032834499,
-3.493337272208272
],
[
0,
0,
8.802902980000002
]
] |
[
66,
66,
66,
66,
66,
66,
66,
66,
66,
66,
83,
83,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.694907
| 0
| 0
| 140
| 140
|
[
"Bi",
"Dy",
"Pd"
] |
mp-10109
|
mp-10109
|
NpS
|
# generated using pymatgen
data_NpS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90792745
_cell_length_b 3.90792745
_cell_length_c 3.90792745
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpS
_chemical_formula_sum 'Np1 S1'
_cell_volume 42.20116883
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NpS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52664400
_cell_length_b 5.52664400
_cell_length_c 5.52664400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpS
_chemical_formula_sum 'Np4 S4'
_cell_volume 168.80467536
_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
Np Np0 1 0.00000000 0.00000000 0.00000000 1.0
Np Np1 1 0.00000000 0.50000000 0.50000000 1.0
Np Np2 1 0.50000000 0.00000000 0.50000000 1.0
Np Np3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.256242965231028,
1.595404700719304,
3.9079274499999994
]
] |
[
[
3.384364447846542,
0,
1.9539637249999995
],
[
1.1281214826155133,
3.190809401438607,
1.9539637249999993
],
[
0,
0,
3.9079274499999994
]
] |
[
93,
16
] |
[
1,
1,
1
] | -1.618304
| 0
| 0
| 225
| 225
|
[
"Np",
"S"
] |
mp-1228220
|
mp-1228220
|
Ba4La2SbRuO12
|
# generated using pymatgen
data_Ba4La2SbRuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11434400
_cell_length_b 6.13690949
_cell_length_c 10.61684525
_cell_angle_alpha 90.41675196
_cell_angle_beta 106.48357703
_cell_angle_gamma 119.49012290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4La2SbRuO12
_chemical_formula_sum 'Ba4 La2 Sb1 Ru1 O12'
_cell_volume 327.31848548
_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 0.24606000 0.12758000 0.87090100 1
Ba Ba1 1 0.25140300 0.62978100 0.37900600 1
Ba Ba2 1 0.74859700 0.37021900 0.62099400 1
Ba Ba3 1 0.75394000 0.87242000 0.12909900 1
La La4 1 0.49978000 0.75007600 0.74948000 1
La La5 1 0.50022000 0.24992400 0.25052000 1
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.81206600 0.90469000 0.63334900 1
O O9 1 0.81485600 0.40638000 0.13768900 1
O O10 1 0.18514400 0.59362000 0.86231100 1
O O11 1 0.18793400 0.09531000 0.36665100 1
O O12 1 0.76919600 0.13684100 0.90195500 1
O O13 1 0.77206000 0.64246800 0.40236000 1
O O14 1 0.22794000 0.35753200 0.59764000 1
O O15 1 0.23080400 0.86315900 0.09804500 1
O O16 1 0.26693800 0.92142000 0.60938700 1
O O17 1 0.27224800 0.42248600 0.11116900 1
O O18 1 0.72775200 0.57751400 0.88883100 1
O O19 1 0.73306200 0.07858000 0.39061300 1
|
# generated using pymatgen
data_Ba4La2SbRuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.11434400
_cell_length_b 6.13690949
_cell_length_c 10.61684525
_cell_angle_alpha 90.41675196
_cell_angle_beta 106.48357703
_cell_angle_gamma 119.49012290
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba4La2SbRuO12
_chemical_formula_sum 'Ba4 La2 Sb1 Ru1 O12'
_cell_volume 327.31848549
_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 0.24606000 0.12758000 0.87090100 1.0
Ba Ba1 1 0.25140300 0.62978100 0.37900600 1.0
Ba Ba2 1 0.74859700 0.37021900 0.62099400 1.0
Ba Ba3 1 0.75394000 0.87242000 0.12909900 1.0
La La4 1 0.49978000 0.75007600 0.74948000 1.0
La La5 1 0.50022000 0.24992400 0.25052000 1.0
Sb Sb6 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.81206600 0.90469000 0.63334900 1.0
O O9 1 0.81485600 0.40638000 0.13768900 1.0
O O10 1 0.18514400 0.59362000 0.86231100 1.0
O O11 1 0.18793400 0.09531000 0.36665100 1.0
O O12 1 0.76919600 0.13684100 0.90195500 1.0
O O13 1 0.77206000 0.64246800 0.40236000 1.0
O O14 1 0.22794000 0.35753200 0.59764000 1.0
O O15 1 0.23080400 0.86315900 0.09804500 1.0
O O16 1 0.26693800 0.92142000 0.60938700 1.0
O O17 1 0.27224800 0.42248600 0.11116900 1.0
O O18 1 0.72775200 0.57751400 0.88883100 1.0
O O19 1 0.73306200 0.07858000 0.39061300 1.0
|
[
[
1.039033800352786,
0.6708631791719022,
8.813639975298992
],
[
-0.5184679234810237,
3.3116231685378565,
3.5595803285946443
],
[
3.2177898598170547,
1.9467494539100365,
5.277740279102279
],
[
1.6602881359832464,
4.587509443275991,
0.023680632397930782
],
[
0.5571983343126831,
3.9441791031552254,
7.056569737681039
],
[
2.1421236020233487,
1.3141935192926673,
1.7807508700158836
],
[
-1.581864638326899,
2.6291863112239464,
-0.022318803653932504
],
[
0,
0,
5.308422625
],
[
1.8989903070318745,
4.757197127802384,
5.274942350326476
],
[
3.4918661557654707,
2.1368974663103746,
0.029999864981419905
],
[
-0.7925442194294388,
3.1214751561375182,
8.807320742715502
],
[
0.8003316293041571,
0.5011754946455087,
3.562378257370447
],
[
4.076907662880343,
0.7195609680283921,
8.235340234871956
],
[
2.494032498587715,
3.378336141998853,
2.903678736259726
],
[
0.2052894377483161,
1.8800364804490401,
5.933641871437195
],
[
-1.377585726544311,
4.538811654419501,
0.6019803728249652
],
[
-1.3500522654012634,
4.845169701775937,
5.9655302168885855
],
[
0.2595726394576986,
2.2215888157675203,
0.6890857799328025
],
[
2.439749296878333,
3.036783806680372,
8.148234827764119
],
[
4.049374201737295,
0.4132029206719554,
2.8717903908083366
]
] |
[
[
5.86305121298983,
0,
-1.734887034995214
],
[
-3.163729276653798,
5.258372622447893,
-0.04463760730786501
],
[
0,
0,
10.61684525
]
] |
[
56,
56,
56,
56,
57,
57,
51,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.905574
| 0.7581
| 0.000592
| 2
| 2
|
[
"Ba",
"La",
"O",
"Ru",
"Sb"
] |
mp-1186973
|
mp-1186973
|
ScAg3
|
# generated using pymatgen
data_ScAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75199657
_cell_length_b 4.75199657
_cell_length_c 4.75199657
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg3
_chemical_formula_sum 'Sc1 Ag3'
_cell_volume 75.87756023
_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
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ScAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72033800
_cell_length_b 6.72033800
_cell_length_c 6.72033800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAg3
_chemical_formula_sum 'Sc4 Ag12'
_cell_volume 303.51024060
_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
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag12 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag13 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.115349748316517,
2.909991713988962,
7.127994855
],
[
1.3717832494388393,
0.9699972379963211,
2.375998285
],
[
2.7435664988776782,
1.9399944759926409,
4.751996569999998
]
] |
[
[
4.115349748316518,
0,
2.3759982849999997
],
[
1.3717832494388387,
3.8799889519852826,
2.3759982849999997
],
[
0,
0,
4.75199657
]
] |
[
21,
47,
47,
47
] |
[
1,
1,
1
] | -0.182603
| 0
| 0.055069
| 225
| 225
|
[
"Ag",
"Sc"
] |
mp-30579
|
mp-30579
|
ErCu5
|
# generated using pymatgen
data_ErCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94472418
_cell_length_b 4.94472418
_cell_length_c 4.94472418
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu5
_chemical_formula_sum 'Er1 Cu5'
_cell_volume 85.48919286
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.12775000 0.62408300 0.62408300 1
Cu Cu2 1 0.62408300 0.12775000 0.62408300 1
Cu Cu3 1 0.25000000 0.25000000 0.25000000 1
Cu Cu4 1 0.62408300 0.62408300 0.12775000 1
Cu Cu5 1 0.62408300 0.62408300 0.62408300 1
|
# generated using pymatgen
data_ErCu5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99289600
_cell_length_b 6.99289600
_cell_length_c 6.99289600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCu5
_chemical_formula_sum 'Er4 Cu20'
_cell_volume 341.95677109
_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 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.87591667 0.12408333 0.62408333 1.0
Cu Cu5 1 0.87591667 0.87591667 0.37591667 1.0
Cu Cu6 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu7 1 0.62408333 0.12408333 0.87591667 1.0
Cu Cu8 1 0.62408333 0.87591667 0.12408333 1.0
Cu Cu9 1 0.87591667 0.62408333 0.12408333 1.0
Cu Cu10 1 0.87591667 0.37591667 0.87591667 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu12 1 0.62408333 0.62408333 0.37591667 1.0
Cu Cu13 1 0.62408333 0.37591667 0.62408333 1.0
Cu Cu14 1 0.37591667 0.12408333 0.12408333 1.0
Cu Cu15 1 0.37591667 0.87591667 0.87591667 1.0
Cu Cu16 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu17 1 0.12408333 0.12408333 0.37591667 1.0
Cu Cu18 1 0.12408333 0.87591667 0.62408333 1.0
Cu Cu19 1 0.37591667 0.62408333 0.62408333 1.0
Cu Cu20 1 0.37591667 0.37591667 0.37591667 1.0
Cu Cu21 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu22 1 0.12408333 0.62408333 0.87591667 1.0
Cu Cu23 1 0.12408333 0.37591667 0.12408333 1.0
|
[
[
0,
0,
0
],
[
2.146359867628776,
1.5177086452797581,
6.17183907321597
],
[
2.146359867628777,
1.5177086452797581,
3.71760928678403
],
[
4.282256754587177,
3.0280127899504907,
7.41708627
],
[
2.854834981553616,
3.5215788747124206,
4.9447241800000015
],
[
4.271785209403294,
1.5177086452797581,
4.9447241800000015
]
] |
[
[
4.282256754587178,
0,
2.4723620900000007
],
[
1.4274189181957257,
4.037350386600654,
2.4723620900000003
],
[
0,
0,
4.94472418
]
] |
[
68,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.195051
| 0
| 0
| 216
| 216
|
[
"Er",
"Cu"
] |
mp-867196
|
mp-867196
|
LiCd2Pd
|
# generated using pymatgen
data_LiCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64877312
_cell_length_b 4.64877312
_cell_length_c 4.64877312
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Pd
_chemical_formula_sum 'Li1 Cd2 Pd1'
_cell_volume 71.03952633
_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
Cd Cd1 1 0.75000000 0.75000000 0.75000000 1
Cd Cd2 1 0.25000000 0.25000000 0.25000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiCd2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57435799
_cell_length_b 6.57435799
_cell_length_c 6.57435799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCd2Pd
_chemical_formula_sum 'Li4 Cd8 Pd4'
_cell_volume 284.15810463
_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
Cd Cd4 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd6 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd9 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd10 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.75000000 0.75000000 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
|
[
[
2.6839704122334966,
1.8978536789943588,
4.648773119999999
],
[
1.3419852061167483,
0.9489268394971798,
2.3243865599999998
],
[
4.0259556183502445,
2.846780518491538,
6.973159679999998
],
[
0,
0,
0
]
] |
[
[
4.025955618350245,
0,
2.3243865599999998
],
[
1.3419852061167474,
3.7957073579887175,
2.3243865599999993
],
[
0,
0,
4.6487731199999995
]
] |
[
3,
48,
48,
46
] |
[
1,
1,
1
] | -0.404882
| 0
| 0
| 225
| 225
|
[
"Li",
"Cd",
"Pd"
] |
mp-1222327
|
mp-1222327
|
LiNd(MoO4)2
|
# generated using pymatgen
data_LiNd(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85032982
_cell_length_b 6.85032982
_cell_length_c 6.85032982
_cell_angle_alpha 134.41067999
_cell_angle_beta 134.41067999
_cell_angle_gamma 66.44726174
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd(MoO4)2
_chemical_formula_sum 'Li1 Nd1 Mo2 O8'
_cell_volume 161.46041645
_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 0.75000000 0.25000000 0.50000000 1
Nd Nd1 1 0.50000000 0.50000000 0.00000000 1
Mo Mo2 1 0.25000000 0.75000000 0.50000000 1
Mo Mo3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.48517200 0.59437800 0.40600700 1
O O5 1 0.18837100 0.07916400 0.59399300 1
O O6 1 0.33005500 0.23508800 0.39735600 1
O O7 1 0.83773200 0.93269900 0.60264400 1
O O8 1 0.76491200 0.16226800 0.09496800 1
O O9 1 0.06730100 0.66994500 0.90503200 1
O O10 1 0.92083600 0.51482800 0.10920700 1
O O11 1 0.40562200 0.81162900 0.89079300 1
|
# generated using pymatgen
data_LiNd(MoO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30804200
_cell_length_b 5.30804200
_cell_length_c 11.46112799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNd(MoO4)2
_chemical_formula_sum 'Li2 Nd2 Mo4 O16'
_cell_volume 322.92083241
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.25000000 1.0
Li Li1 1 0.50000000 0.00000000 0.75000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo4 1 0.50000000 0.00000000 0.25000000 1.0
Mo Mo5 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo6 1 0.00000000 0.50000000 0.75000000 1.0
Mo Mo7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.74239350 0.85159950 0.33677150 1.0
O O9 1 0.25760650 0.14840050 0.33677150 1.0
O O10 1 0.84880550 0.75383850 0.08389350 1.0
O O11 1 0.15119450 0.24616150 0.08389350 1.0
O O12 1 0.25383850 0.65119450 0.41610650 1.0
O O13 1 0.74616150 0.34880550 0.41610650 1.0
O O14 1 0.64840050 0.24239350 0.16322850 1.0
O O15 1 0.35159950 0.75760650 0.16322850 1.0
O O16 1 0.24239350 0.35159950 0.83677150 1.0
O O17 1 0.75760650 0.64840050 0.83677150 1.0
O O18 1 0.34880550 0.25383850 0.58389350 1.0
O O19 1 0.65119450 0.74616150 0.58389350 1.0
O O20 1 0.75383850 0.15119450 0.91610650 1.0
O O21 1 0.24616150 0.84880550 0.91610650 1.0
O O22 1 0.14840050 0.74239350 0.66322850 1.0
O O23 1 0.85159950 0.25760650 0.66322850 1.0
|
[
[
3.4540488822909827,
1.2041394245290473,
1.3686719685158562
],
[
2.0146177525018385,
2.4082788490580946,
-2.0564929415652045
],
[
0.5751866227126946,
3.6124182735871413,
1.368671968353737
],
[
0,
0,
0
],
[
2.3057615680182324,
0.3813027901713679,
3.4534366408539987
],
[
0.40810180172845983,
2.8628559314909037,
3.0042670540393965
],
[
0.8090375578814089,
4.49239854847527,
-1.4474483985225879
],
[
3.896251284800321,
1.1323149161347388,
-1.0568504679639419
],
[
3.164086160951409,
3.2268239305067516,
2.7501554440147538
],
[
0.18909600637421625,
0.7815780011156157,
5.22883129621096
],
[
3.8046466553698646,
3.909257907964344,
-1.3264639219433172
],
[
1.539965014126304,
2.479703583163459,
0.34344398780322255
]
] |
[
[
4.893480012080127,
0,
-2.0564929414030853
],
[
-0.8642445070764496,
4.816557698116188,
-2.056492941727323
],
[
0,
0,
6.85032982
]
] |
[
3,
60,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.491614
| 3.4231
| 0.025819
| 82
| 82
|
[
"Li",
"Mo",
"Nd",
"O"
] |
mp-554059
|
mp-554059
|
Sr2UZnO6
|
# generated using pymatgen
data_Sr2UZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91875200
_cell_length_b 5.84787300
_cell_length_c 10.12555830
_cell_angle_alpha 54.71914104
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2UZnO6
_chemical_formula_sum 'Sr4 U2 Zn2 O12'
_cell_volume 286.09688279
_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 0.96189800 0.75403200 0.25095100 1
Sr Sr1 1 0.46189800 0.24596800 0.24904900 1
Sr Sr2 1 0.03810200 0.24596800 0.74904900 1
Sr Sr3 1 0.53810200 0.75403200 0.75095100 1
U U4 1 0.50000000 0.00000000 0.00000000 1
U U5 1 0.00000000 0.00000000 0.50000000 1
Zn Zn6 1 0.00000000 0.50000000 0.00000000 1
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.47867600 0.32120200 0.75208300 1
O O9 1 0.21206900 0.16087400 0.03945300 1
O O10 1 0.70072800 0.25324200 0.03603800 1
O O11 1 0.78793100 0.83912600 0.96054700 1
O O12 1 0.29927200 0.74675800 0.96396200 1
O O13 1 0.52132400 0.67879800 0.24791700 1
O O14 1 0.97867600 0.67879800 0.74791700 1
O O15 1 0.71206900 0.83912600 0.46054700 1
O O16 1 0.20072800 0.74675800 0.46396200 1
O O17 1 0.02132400 0.32120200 0.25208300 1
O O18 1 0.28793100 0.16087400 0.53945300 1
O O19 1 0.79927200 0.25324200 0.53603800 1
|
# generated using pymatgen
data_Sr2UZnO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.84787300
_cell_length_b 5.91875200
_cell_length_c 10.12555830
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.28085896
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2UZnO6
_chemical_formula_sum 'Sr4 U2 Zn2 O12'
_cell_volume 286.09688279
_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 0.24596800 0.03810200 0.25095100 1.0
Sr Sr1 1 0.75403200 0.53810200 0.24904900 1.0
Sr Sr2 1 0.75403200 0.96189800 0.74904900 1.0
Sr Sr3 1 0.24596800 0.46189800 0.75095100 1.0
U U4 1 0.00000000 0.50000000 0.00000000 1.0
U U5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.67879800 0.52132400 0.75208300 1.0
O O9 1 0.83912600 0.78793100 0.03945300 1.0
O O10 1 0.74675800 0.29927200 0.03603800 1.0
O O11 1 0.16087400 0.21206900 0.96054700 1.0
O O12 1 0.25324200 0.70072800 0.96396200 1.0
O O13 1 0.32120200 0.47867600 0.24791700 1.0
O O14 1 0.32120200 0.02132400 0.74791700 1.0
O O15 1 0.16087400 0.28793100 0.46054700 1.0
O O16 1 0.25324200 0.79927200 0.46396200 1.0
O O17 1 0.67879800 0.97867600 0.25208300 1.0
O O18 1 0.83912600 0.71206900 0.53945300 1.0
O O19 1 0.74675800 0.20072800 0.53603800 1.0
|
[
[
0.029139951106324804,
5.6932357112959995,
6.191489730248131
],
[
2.894796543608243,
2.7338597112959997,
6.2070389835597135
],
[
5.818733038322811,
0.22551628870399998,
2.0739616679810413
],
[
2.9530764458208933,
3.1848922887039994,
2.058412414669458
],
[
-1.8120951729367486e-16,
2.959376,
8.265803014693258
],
[
2.9239364947145683,
0,
4.1327256991145855
],
[
2.9239364947145674,
5.918752,
-0.00017580823204326121
],
[
5.847872989429136,
2.959376,
4.132549890882542
],
[
0.4285613720303131,
2.833164532352,
2.049207317781139
],
[
1.1714868523533706,
1.255183817888,
7.939621850083165
],
[
1.6916726983820602,
4.147435251456,
7.967818290039012
],
[
4.676386137075767,
4.663568182112,
0.32582954814600606
],
[
4.156200291047076,
1.7713167485439998,
0.2976331081901588
],
[
5.419311617398822,
3.0855874676479997,
6.216244080448034
],
[
2.495375122684253,
5.792540532352,
2.0835183813334477
],
[
1.752449642361198,
4.2145598178879995,
4.45890686372468
],
[
1.2322637963325078,
1.1880592514559998,
4.430710423768833
],
[
3.352497866744882,
0.12621146764799998,
6.181933016895723
],
[
4.095423347067938,
1.7041921821119999,
3.8065445345044915
],
[
4.615609193096629,
4.730692748544,
3.8347409744603387
]
] |
[
[
5.847872989429137,
0,
-0.000351616464087342
],
[
-3.6241903458734973e-16,
5.918752,
3.6241903458734973e-16
],
[
0,
0,
8.265803014693258
]
] |
[
38,
38,
38,
38,
92,
92,
30,
30,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.196411
| 1.8577
| 0.054006
| 14
| 14
|
[
"O",
"Sr",
"U",
"Zn"
] |
mp-1101824
|
mp-1101824
|
PrGaPt
|
# generated using pymatgen
data_PrGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52490700
_cell_length_b 7.18107100
_cell_length_c 7.95797800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaPt
_chemical_formula_sum 'Pr4 Ga4 Pt4'
_cell_volume 258.58397813
_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 0.25000000 0.02795000 0.68968400 1
Pr Pr1 1 0.25000000 0.52795000 0.81031600 1
Pr Pr2 1 0.75000000 0.97205000 0.31031600 1
Pr Pr3 1 0.75000000 0.47205000 0.18968400 1
Ga Ga4 1 0.25000000 0.15685900 0.06810700 1
Ga Ga5 1 0.25000000 0.65685900 0.43189300 1
Ga Ga6 1 0.75000000 0.84314100 0.93189300 1
Ga Ga7 1 0.75000000 0.34314100 0.56810700 1
Pt Pt8 1 0.25000000 0.27966500 0.39195800 1
Pt Pt9 1 0.25000000 0.77966500 0.10804200 1
Pt Pt10 1 0.75000000 0.72033500 0.60804200 1
Pt Pt11 1 0.75000000 0.22033500 0.89195800 1
|
# generated using pymatgen
data_PrGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52490700
_cell_length_b 7.18107100
_cell_length_c 7.95797800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrGaPt
_chemical_formula_sum 'Pr4 Ga4 Pt4'
_cell_volume 258.58397813
_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 0.25000000 0.02795000 0.31031600 1.0
Pr Pr1 1 0.25000000 0.52795000 0.18968400 1.0
Pr Pr2 1 0.75000000 0.97205000 0.68968400 1.0
Pr Pr3 1 0.75000000 0.47205000 0.81031600 1.0
Ga Ga4 1 0.25000000 0.15685900 0.93189300 1.0
Ga Ga5 1 0.25000000 0.65685900 0.56810700 1.0
Ga Ga6 1 0.75000000 0.84314100 0.06810700 1.0
Ga Ga7 1 0.75000000 0.34314100 0.43189300 1.0
Pt Pt8 1 0.25000000 0.27966500 0.60804200 1.0
Pt Pt9 1 0.25000000 0.77966500 0.89195800 1.0
Pt Pt10 1 0.75000000 0.72033500 0.39195800 1.0
Pt Pt11 1 0.75000000 0.22033500 0.10804200 1.0
|
[
[
1.13122675,
0.20071093445,
5.488490098952
],
[
1.1312267499999997,
3.7912464344500005,
6.448476901048
],
[
3.3936802499999996,
6.98036006555,
2.469487901048
],
[
3.39368025,
3.38982456555,
1.5095010989520004
],
[
1.13122675,
1.126415615989,
0.5419940076460001
],
[
1.1312267499999997,
4.716951115989,
3.4369949923540006
],
[
3.3936802499999996,
6.054655384011,
7.4159839923540005
],
[
3.39368025,
2.4641198840109997,
4.5209830076460005
],
[
1.1312267499999997,
2.008294221215,
3.1191931409239997
],
[
1.1312267499999995,
5.598829721215001,
0.8597958590760004
],
[
3.3936802499999996,
5.172776778785,
4.838784859076
],
[
3.39368025,
1.582241278785,
7.098182140924
]
] |
[
[
4.524907,
0,
2.7707064369947264e-16
],
[
-4.3971378072999414e-16,
7.181071,
4.3971378072999414e-16
],
[
0,
0,
7.957978
]
] |
[
59,
59,
59,
59,
31,
31,
31,
31,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.002924
| 0
| 0
| 62
| 62
|
[
"Ga",
"Pr",
"Pt"
] |
mp-1216905
|
mp-1216905
|
U2Si3Pd
|
# generated using pymatgen
data_U2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79857900
_cell_length_b 4.13691266
_cell_length_c 7.15975060
_cell_angle_alpha 89.96787300
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Pd
_chemical_formula_sum 'U2 Si3 Pd1'
_cell_volume 112.51109242
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.99994800 0.98930700 1
U U1 1 0.00000000 0.49991000 0.51235100 1
Si Si2 1 0.50000000 0.49984800 0.83283500 1
Si Si3 1 0.50000000 0.50012800 0.15803200 1
Si Si4 1 0.50000000 0.00004000 0.67307500 1
Pd Pd5 1 0.50000000 0.99992500 0.33440000 1
|
# generated using pymatgen
data_U2Si3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79857900
_cell_length_b 4.13691266
_cell_length_c 7.15975060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Si3Pd
_chemical_formula_sum 'U2 Si3 Pd1'
_cell_volume 112.51111005
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.50000000 0.98930700 1.0
U U1 1 0.00000000 0.00000000 0.51235100 1.0
Si Si2 1 0.50000000 0.00000000 0.83283500 1.0
Si Si3 1 0.50000000 0.00000000 0.15803200 1.0
Si Si4 1 0.50000000 0.50000000 0.67307500 1.0
Pd Pd5 1 0.50000000 0.50000000 0.33440000 1.0
|
[
[
-2.532996302833976e-16,
4.13669689023406,
7.085510923736399
],
[
-1.2663360312233566e-16,
2.068083682748412,
3.6694649996536177
],
[
1.8992894999999999,
2.0678271942038133,
5.964050367125251
],
[
1.8992894999999999,
2.068985529566518,
1.1326298324975583
],
[
1.8992895,
0.0001654764803863425,
4.819049227881301
],
[
1.8992894999999999,
4.136601741257838,
2.3965400841900757
]
] |
[
[
3.798579,
0,
2.325958806829177e-16
],
[
-2.5331280254913017e-16,
4.1369120096585625,
0.0023196575243902037
],
[
0,
0,
7.1597506
]
] |
[
92,
92,
14,
14,
14,
46
] |
[
1,
1,
1
] | -0.379865
| 0
| 0.039304
| 25
| 25
|
[
"Pd",
"Si",
"U"
] |
mp-1205489
|
mp-1205489
|
Er7(TeRh)2
|
# generated using pymatgen
data_Er7(TeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35969358
_cell_length_b 9.35969358
_cell_length_c 9.35969358
_cell_angle_alpha 156.03148732
_cell_angle_beta 119.20820394
_cell_angle_gamma 66.31215660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7(TeRh)2
_chemical_formula_sum 'Er7 Te2 Rh2'
_cell_volume 288.47574798
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.71661500 0.13154200 0.58507200 1
Er Er1 1 0.45353000 0.86845800 0.58507200 1
Er Er2 1 0.69215600 0.31614500 0.37601100 1
Er Er3 1 0.05986600 0.68385500 0.37601100 1
Er Er4 1 0.08725700 0.35397600 0.73328100 1
Er Er5 1 0.37930500 0.64602400 0.73328100 1
Er Er6 1 0.00072700 0.00000000 0.00072700 1
Te Te7 1 0.73577100 0.50000000 0.23577100 1
Te Te8 1 0.33880900 0.00000000 0.33880900 1
Rh Rh9 1 0.31016200 0.23761000 0.07255200 1
Rh Rh10 1 0.83494200 0.76239000 0.07255200 1
|
# generated using pymatgen
data_Er7(TeRh)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88694800
_cell_length_b 9.47148600
_cell_length_c 15.67156801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er7(TeRh)2
_chemical_formula_sum 'Er14 Te4 Rh4'
_cell_volume 576.95149662
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.41492750 0.86845750 1.0
Er Er1 1 0.00000000 0.41492750 0.13154250 1.0
Er Er2 1 0.00000000 0.62398900 0.68385500 1.0
Er Er3 1 0.00000000 0.62398900 0.31614500 1.0
Er Er4 1 0.50000000 0.76671900 0.14602400 1.0
Er Er5 1 0.50000000 0.76671900 0.85397600 1.0
Er Er6 1 0.00000000 0.99927300 0.00000000 1.0
Er Er7 1 0.50000000 0.91492750 0.36845750 1.0
Er Er8 1 0.50000000 0.91492750 0.63154250 1.0
Er Er9 1 0.50000000 0.12398900 0.18385500 1.0
Er Er10 1 0.50000000 0.12398900 0.81614500 1.0
Er Er11 1 0.00000000 0.26671900 0.64602400 1.0
Er Er12 1 0.00000000 0.26671900 0.35397600 1.0
Er Er13 1 0.50000000 0.49927300 0.50000000 1.0
Te Te14 1 0.50000000 0.26422900 0.00000000 1.0
Te Te15 1 0.00000000 0.66119100 0.00000000 1.0
Te Te16 1 0.00000000 0.76422900 0.50000000 1.0
Te Te17 1 0.50000000 0.16119100 0.50000000 1.0
Rh Rh18 1 0.50000000 0.42744800 0.26239000 1.0
Rh Rh19 1 0.50000000 0.42744800 0.73761000 1.0
Rh Rh20 1 0.00000000 0.92744800 0.76239000 1.0
Rh Rh21 1 0.00000000 0.92744800 0.23761000 1.0
|
[
[
0.9615147827653704,
3.676336232809922,
4.830011659679942
],
[
4.031060513563705,
5.808907929219345,
9.088775044432507
],
[
1.2629555381922595,
0.4852767069728538,
3.4099164263281154
],
[
3.3042771594372824,
5.6106501919537495,
12.512647750593148
],
[
1.7317502561285019,
3.0746647736334243,
10.56112046043506
],
[
2.5450953945626558,
0.7073094848550149,
6.729455626799075
],
[
0.0007395480386891516,
0.0058930973502366165,
9.356209573323337
],
[
2.649585815663201,
5.964195502724823,
6.2372017799965445
],
[
0.3446568520498388,
2.7464022285231335,
7.736016892519034
],
[
1.7528011756817559,
6.7680804508958206,
10.461949683898094
],
[
3.2142981273728326,
2.51418825356821,
3.5768449360638614
]
] |
[
[
3.802230778577144,
0,
0.8070971899456864
],
[
1.0172600257072237,
8.106048624809652,
4.567386741213499
],
[
0,
0,
9.359693580395422
]
] |
[
68,
68,
68,
68,
68,
68,
68,
52,
52,
45,
45
] |
[
1,
1,
1
] | -0.880528
| 0
| 0.028766
| 44
| 44
|
[
"Er",
"Rh",
"Te"
] |
mp-1080077
|
mp-1080077
|
UGaPt
|
# generated using pymatgen
data_UGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02881581
_cell_length_b 7.02881581
_cell_length_c 4.12376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999825
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaPt
_chemical_formula_sum 'U3 Ga3 Pt3'
_cell_volume 176.43663585
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.42148300 0.00000000 0.50000000 1
U U1 1 0.00000000 0.42148300 0.50000000 1
U U2 1 0.57851700 0.57851700 0.50000000 1
Ga Ga3 1 0.75691400 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.75691400 0.00000000 1
Ga Ga5 1 0.24308600 0.24308600 0.00000000 1
Pt Pt6 1 0.33333300 0.66666700 0.00000000 1
Pt Pt7 1 0.66666700 0.33333300 0.00000000 1
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.02881581
_cell_length_b 7.02881581
_cell_length_c 4.12376400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaPt
_chemical_formula_sum 'U3 Ga3 Pt3'
_cell_volume 176.43663253
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.42148300 0.00000000 0.50000000 1.0
U U1 1 0.00000000 0.42148300 0.50000000 1.0
U U2 1 0.57851700 0.57851700 0.50000000 1.0
Ga Ga3 1 0.75691400 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.75691400 0.00000000 1.0
Ga Ga5 1 0.24308600 0.24308600 0.00000000 1.0
Pt Pt6 1 0.33333333 0.66666667 0.00000000 1.0
Pt Pt7 1 0.66666667 0.33333333 0.00000000 1.0
Pt Pt8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0618820000000015,
3.5215100127751318,
2.0331446104184865
],
[
2.061882,
6.01276836502846e-16,
2.9625263740462286
],
[
2.061882000000001,
2.5656231445480446,
-1.4812632653856126
],
[
5.665121046418295e-16,
1.4796968506810604,
0.854303314800065
],
[
4.123764,
1.3513943682656032e-15,
5.320209090010338
],
[
1.7639886425909592e-15,
4.607436306642114,
-2.6601046857312993
],
[
4.123764000000002,
4.058088771548785,
-1.2394726595461796e-7
],
[
7.768335824109295e-16,
2.029044385774392,
3.514407843026369
],
[
2.061882,
0,
1.2625385957597716e-16
]
] |
[
[
4.123764,
0,
2.525077191519543e-16
],
[
2.330500747232789e-15,
6.087133157323176,
-3.514408090920897
],
[
0,
0,
7.028815809999999
]
] |
[
92,
92,
92,
31,
31,
31,
78,
78,
78
] |
[
1,
1,
1
] | -0.637015
| 0
| 0
| 189
| 189
|
[
"Ga",
"Pt",
"U"
] |
mp-7650
|
mp-7650
|
RbScO2
|
# generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28499155
_cell_length_b 3.28499155
_cell_length_c 12.88091400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999087
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScO2
_chemical_formula_sum 'Rb2 Sc2 O4'
_cell_volume 120.37765115
_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 0.33333300 0.66666700 0.75000000 1
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.33333300 0.66666700 0.41604200 1
O O5 1 0.66666700 0.33333300 0.91604200 1
O O6 1 0.33333300 0.66666700 0.08395800 1
O O7 1 0.66666700 0.33333300 0.58395800 1
|
# generated using pymatgen
data_RbScO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28499155
_cell_length_b 3.28499155
_cell_length_c 12.88091400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbScO2
_chemical_formula_sum 'Rb2 Sc2 O4'
_cell_volume 120.37764031
_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 0.33333333 0.66666667 0.75000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25000000 1.0
Sc Sc2 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.33333333 0.66666667 0.41604200 1.0
O O5 1 0.66666667 0.33333333 0.91604200 1.0
O O6 1 0.33333333 0.66666667 0.08395800 1.0
O O7 1 0.66666667 0.33333333 0.58395800 1.0
|
[
[
1.64249600166425,
0.9482953342175138,
3.220228500000001
],
[
-3.43613730185192e-16,
1.8965906684350275,
9.660685500000001
],
[
0,
0,
0
],
[
0,
0,
6.440457
],
[
1.64249600166425,
0.9482953342175138,
7.521912777612001
],
[
-3.43613730185192e-16,
1.8965906684350275,
1.0814557776120002
],
[
1.64249600166425,
0.9482953342175138,
11.799458222388001
],
[
-3.43613730185192e-16,
1.8965906684350275,
5.359001222388001
]
] |
[
[
3.2849920033285,
0,
9.30562498666009e-16
],
[
-1.6424960016642505,
2.844886002652541,
2.0114771934668013e-16
],
[
0,
0,
12.880914
]
] |
[
37,
37,
21,
21,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.000575
| 3.4968
| 0
| 194
| 194
|
[
"Rb",
"Sc",
"O"
] |
mp-865728
|
mp-865728
|
Ti2ReNi
|
# generated using pymatgen
data_Ti2ReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33917208
_cell_length_b 4.33917208
_cell_length_c 4.33917208
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ReNi
_chemical_formula_sum 'Ti2 Re1 Ni1'
_cell_volume 57.77043283
_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 0.75000000 0.75000000 0.75000000 1
Ti Ti1 1 0.25000000 0.25000000 0.25000000 1
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ti2ReNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13651601
_cell_length_b 6.13651601
_cell_length_c 6.13651601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2ReNi
_chemical_formula_sum 'Ti8 Re4 Ni4'
_cell_volume 231.08173189
_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 0.75000000 0.25000000 0.25000000 1.0
Ti Ti1 1 0.75000000 0.25000000 0.75000000 1.0
Ti Ti2 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti3 1 0.75000000 0.75000000 0.25000000 1.0
Ti Ti4 1 0.25000000 0.25000000 0.75000000 1.0
Ti Ti5 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.25000000 0.75000000 0.25000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni12 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni13 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni14 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.2526110842240545,
0.8857297918442633,
2.169586040000001
],
[
3.7578332526721625,
2.6571893755327873,
6.5087581199999995
],
[
0,
0,
0
],
[
2.505222168448109,
1.771459583688525,
4.339172080000001
]
] |
[
[
3.757833252672163,
0,
2.1695860399999995
],
[
1.2526110842240537,
3.54291916737705,
2.1695860399999995
],
[
0,
0,
4.33917208
]
] |
[
22,
22,
75,
28
] |
[
1,
1,
1
] | -0.42776
| 0
| 0
| 225
| 225
|
[
"Ti",
"Re",
"Ni"
] |
mp-1183165
|
mp-1183165
|
Al2CuPd
|
# generated using pymatgen
data_Al2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28395835
_cell_length_b 4.28395835
_cell_length_c 4.28395835
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CuPd
_chemical_formula_sum 'Al2 Cu1 Pd1'
_cell_volume 55.59307822
_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 0.75000000 0.75000000 0.75000000 1
Al Al1 1 0.25000000 0.25000000 0.25000000 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_Al2CuPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05843200
_cell_length_b 6.05843200
_cell_length_c 6.05843200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al2CuPd
_chemical_formula_sum 'Al8 Cu4 Pd4'
_cell_volume 222.37231279
_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
Al Al0 1 0.75000000 0.25000000 0.25000000 1.0
Al Al1 1 0.75000000 0.25000000 0.75000000 1.0
Al Al2 1 0.75000000 0.75000000 0.75000000 1.0
Al Al3 1 0.75000000 0.75000000 0.25000000 1.0
Al Al4 1 0.25000000 0.25000000 0.75000000 1.0
Al Al5 1 0.25000000 0.25000000 0.25000000 1.0
Al Al6 1 0.25000000 0.75000000 0.25000000 1.0
Al Al7 1 0.25000000 0.75000000 0.75000000 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
|
[
[
1.236672253284823,
0.8744593364029464,
2.141979175000001
],
[
3.710016759854468,
2.623378009208837,
6.425937524999999
],
[
2.4733445065696453,
1.7489186728058908,
4.283958349999999
],
[
0,
0,
0
]
] |
[
[
3.7100167598544678,
0,
2.1419791749999995
],
[
1.2366722532848236,
3.4978373456117824,
2.1419791749999995
],
[
0,
0,
4.28395835
]
] |
[
13,
13,
29,
46
] |
[
1,
1,
1
] | -0.545894
| 0
| 0.017831
| 225
| 225
|
[
"Al",
"Cu",
"Pd"
] |
mp-3098
|
mp-3098
|
AlCuO2
|
# generated using pymatgen
data_AlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87981529
_cell_length_b 2.87981529
_cell_length_c 11.41329600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998380
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuO2
_chemical_formula_sum 'Al2 Cu2 O4'
_cell_volume 81.97304185
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.66666700 0.33333300 0.75000000 1
Cu Cu3 1 0.33333300 0.66666700 0.25000000 1
O O4 1 0.33333300 0.66666700 0.41486200 1
O O5 1 0.66666700 0.33333300 0.91486200 1
O O6 1 0.33333300 0.66666700 0.08513800 1
O O7 1 0.66666700 0.33333300 0.58513800 1
|
# generated using pymatgen
data_AlCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.87981529
_cell_length_b 2.87981529
_cell_length_c 11.41329600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCuO2
_chemical_formula_sum 'Al2 Cu2 O4'
_cell_volume 81.97302819
_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
Al Al0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu2 1 0.66666667 0.33333333 0.75000000 1.0
Cu Cu3 1 0.33333333 0.66666667 0.25000000 1.0
O O4 1 0.33333333 0.66666667 0.41486200 1.0
O O5 1 0.66666667 0.33333333 0.91486200 1.0
O O6 1 0.33333333 0.66666667 0.08513800 1.0
O O7 1 0.66666667 0.33333333 0.58513800 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.706648
],
[
4.722012407132277e-16,
1.6626619971897845,
2.853324000000002
],
[
1.439907997579967,
0.8313309985948925,
8.559972000000002
],
[
1.439907997579967,
0.8313309985948925,
6.678353194848001
],
[
4.722012407132277e-16,
1.6626619971897845,
0.9717051948480022
],
[
1.439907997579967,
0.8313309985948925,
10.441590805152
],
[
4.722012407132277e-16,
1.6626619971897845,
4.734942805152
]
] |
[
[
2.8798159951599342,
0,
8.157854769323717e-16
],
[
-1.4399079975799673,
2.4939929957846774,
1.763378288517053e-16
],
[
0,
0,
11.413296
]
] |
[
13,
13,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.417172
| 1.8152
| 0.000082
| 194
| 194
|
[
"Al",
"Cu",
"O"
] |
mp-1184827
|
mp-1184827
|
HoTmAl2
|
# generated using pymatgen
data_HoTmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03432451
_cell_length_b 5.03432451
_cell_length_c 5.03432451
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTmAl2
_chemical_formula_sum 'Ho1 Tm1 Al2'
_cell_volume 90.22120470
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Al Al2 1 0.25000000 0.25000000 0.25000000 1
Al Al3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_HoTmAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11961000
_cell_length_b 7.11961000
_cell_length_c 7.11961000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoTmAl2
_chemical_formula_sum 'Ho4 Tm4 Al8'
_cell_volume 360.88481871
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.50000000 0.00000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho2 1 0.50000000 0.50000000 0.50000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Al Al8 1 0.75000000 0.25000000 0.75000000 1.0
Al Al9 1 0.75000000 0.25000000 0.25000000 1.0
Al Al10 1 0.75000000 0.75000000 0.25000000 1.0
Al Al11 1 0.75000000 0.75000000 0.75000000 1.0
Al Al12 1 0.25000000 0.25000000 0.25000000 1.0
Al Al13 1 0.25000000 0.25000000 0.75000000 1.0
Al Al14 1 0.25000000 0.75000000 0.75000000 1.0
Al Al15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.9065686110364317,
2.0552543748478245,
5.03432451
],
[
0,
0,
0
],
[
4.359852916554647,
3.082881562271737,
7.551486765000001
],
[
1.4532843055182156,
1.0276271874239125,
2.5171622550000006
]
] |
[
[
4.3598529165546465,
0,
2.5171622550000006
],
[
1.4532843055182156,
4.11050874969565,
2.5171622550000006
],
[
0,
0,
5.03432451
]
] |
[
67,
69,
13,
13
] |
[
1,
1,
1
] | -0.390065
| 0
| 0.020897
| 225
| 225
|
[
"Al",
"Ho",
"Tm"
] |
mp-1112113
|
mp-1112113
|
Cs2RbYBr6
|
# generated using pymatgen
data_Cs2RbYBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60708193
_cell_length_b 8.60708193
_cell_length_c 8.60708193
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbYBr6
_chemical_formula_sum 'Cs2 Rb1 Y1 Br6'
_cell_volume 450.87153048
_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
Rb Rb2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76994100 0.23005900 0.23005900 1
Br Br5 1 0.23005900 0.23005900 0.76994100 1
Br Br6 1 0.23005900 0.76994100 0.76994100 1
Br Br7 1 0.23005900 0.76994100 0.23005900 1
Br Br8 1 0.76994100 0.23005900 0.76994100 1
Br Br9 1 0.76994100 0.76994100 0.23005900 1
|
# generated using pymatgen
data_Cs2RbYBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.17225200
_cell_length_b 12.17225200
_cell_length_c 12.17225200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2RbYBr6
_chemical_formula_sum 'Cs8 Rb4 Y4 Br24'
_cell_volume 1803.48612095
_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
Rb Rb8 1 0.00000000 0.50000000 0.00000000 1.0
Rb Rb9 1 0.00000000 0.00000000 0.50000000 1.0
Rb Rb10 1 0.50000000 0.50000000 0.50000000 1.0
Rb Rb11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23005900 0.00000000 1.0
Br Br17 1 0.73005900 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76994100 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73005900 1.0
Br Br20 1 0.00000000 0.50000000 0.26994100 1.0
Br Br21 1 0.76994100 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73005900 0.50000000 1.0
Br Br23 1 0.73005900 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26994100 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23005900 1.0
Br Br26 1 0.00000000 0.00000000 0.76994100 1.0
Br Br27 1 0.76994100 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23005900 0.50000000 1.0
Br Br29 1 0.23005900 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76994100 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23005900 1.0
Br Br32 1 0.50000000 0.50000000 0.76994100 1.0
Br Br33 1 0.26994100 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73005900 0.00000000 1.0
Br Br35 1 0.23005900 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26994100 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73005900 1.0
Br Br38 1 0.50000000 0.00000000 0.26994100 1.0
Br Br39 1 0.26994100 0.50000000 0.00000000 1.0
|
[
[
2.4846505346113315,
1.7569132419024538,
4.303540965000001
],
[
7.453951603833994,
5.270739725707362,
12.910622894999998
],
[
4.969301069222662,
3.5138264838049085,
8.60708193
],
[
0,
0,
0
],
[
3.6278829692956256,
5.410878153534468,
6.283677626733868
],
[
2.2864648693685923,
1.6167748140753473,
8.60708193
],
[
6.3107191691496975,
1.6167748140753466,
10.930486233266128
],
[
3.627882969295628,
5.410878153534469,
10.93048623326613
],
[
6.310719169149697,
1.6167748140753457,
6.283677626733869
],
[
7.652137269076731,
5.410878153534468,
8.607081929999998
]
] |
[
[
7.453951603833996,
0,
4.303540964999999
],
[
2.4846505346113306,
7.027652967609815,
4.303540964999999
],
[
0,
0,
8.60708193
]
] |
[
55,
55,
37,
39,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -2.177082
| 4.1731
| 0.011224
| 225
| 225
|
[
"Br",
"Cs",
"Rb",
"Y"
] |
mp-1221852
|
mp-1221852
|
Mn3Cu(SeO3)4
|
# generated using pymatgen
data_Mn3Cu(SeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24118767
_cell_length_b 6.13905676
_cell_length_c 7.87858438
_cell_angle_alpha 89.70076005
_cell_angle_beta 90.83364172
_cell_angle_gamma 91.62477102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Cu(SeO3)4
_chemical_formula_sum 'Mn3 Cu1 Se4 O12'
_cell_volume 253.36925083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1
Se Se4 1 0.50915800 0.52974900 0.24376100 1
Se Se5 1 0.98418700 0.03427600 0.24479400 1
Se Se6 1 0.49084200 0.47025100 0.75623900 1
Se Se7 1 0.01581300 0.96572400 0.75520600 1
O O8 1 0.61748400 0.69499200 0.07979300 1
O O9 1 0.86900300 0.18235400 0.41624400 1
O O10 1 0.37116900 0.31733500 0.58278900 1
O O11 1 0.12139000 0.80121200 0.92570000 1
O O12 1 0.38251600 0.30500800 0.92020700 1
O O13 1 0.13099700 0.81764600 0.58375600 1
O O14 1 0.62883100 0.68266500 0.41721100 1
O O15 1 0.87861000 0.19878800 0.07430000 1
O O16 1 0.17652200 0.57500500 0.24453500 1
O O17 1 0.31320900 0.08019700 0.25172000 1
O O18 1 0.82347800 0.42499500 0.75546500 1
O O19 1 0.68679100 0.91980300 0.74828000 1
|
# generated using pymatgen
data_Mn3Cu(SeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24118767
_cell_length_b 6.13905676
_cell_length_c 7.87858438
_cell_angle_alpha 89.70076005
_cell_angle_beta 89.16635828
_cell_angle_gamma 88.37522898
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Cu(SeO3)4
_chemical_formula_sum 'Mn3 Cu1 Se4 O12'
_cell_volume 253.36925040
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.00000000 1.0
Se Se4 1 0.50915800 0.47025100 0.75623900 1.0
Se Se5 1 0.98418700 0.96572400 0.75520600 1.0
Se Se6 1 0.49084200 0.52974900 0.24376100 1.0
Se Se7 1 0.01581300 0.03427600 0.24479400 1.0
O O8 1 0.61748400 0.30500800 0.92020700 1.0
O O9 1 0.86900300 0.81764600 0.58375600 1.0
O O10 1 0.37116900 0.68266500 0.41721100 1.0
O O11 1 0.12139000 0.19878800 0.07430000 1.0
O O12 1 0.38251600 0.69499200 0.07979300 1.0
O O13 1 0.13099700 0.18235400 0.41624400 1.0
O O14 1 0.62883100 0.31733500 0.58278900 1.0
O O15 1 0.87861000 0.80121200 0.92570000 1.0
O O16 1 0.17652200 0.42499500 0.75546500 1.0
O O17 1 0.31320900 0.91980300 0.74828000 1.0
O O18 1 0.82347800 0.57500500 0.24453500 1.0
O O19 1 0.68679100 0.08019700 0.25172000 1.0
|
[
[
2.620316454660803,
0,
3.977419942016716
],
[
5.327441659197727,
3.068258743408308,
4.031578915722401
],
[
2.620316454660803,
0,
7.916712132016716
],
[
5.327441659197727,
3.068258743408308,
7.970871105722401
],
[
2.7499539737203613,
2.8857034846930003,
6.011996268930393
],
[
5.325429367457238,
5.92618221343849,
6.055967342099147
],
[
2.664296435353486,
3.2508140021236156,
1.9749060584809774
],
[
0.08882104161661038,
0.21033527337812616,
1.9309349853122226
],
[
3.288961697743974,
1.871686925618962,
7.306794351949058
],
[
4.696083374301625,
5.017498977025658,
4.6916528936810415
],
[
2.063683066788355,
4.189185710137665,
3.337223654849365
],
[
0.6706735044032982,
1.2198660381693012,
0.6010091040628314
],
[
2.125288711329873,
4.264830561197654,
0.6801079754623126
],
[
0.7181670347722227,
1.1190185097909573,
3.295249433730327
],
[
3.350567342285493,
1.9473317766789504,
4.649678672562005
],
[
4.743576904670548,
4.916651448647315,
7.385893223348538
],
[
0.9988735717264723,
2.607989249309628,
5.979081900843096
],
[
1.8011072900203218,
5.644387193926384,
5.948762161635566
],
[
4.415376837347375,
3.528528237506988,
2.0078204265682733
],
[
3.613143119053526,
0.49213029289023125,
2.0381401657758054
]
] |
[
[
5.240632909321606,
0,
0.0762555040334314
],
[
0.17361749975224097,
6.136517486816616,
0.03206244337793882
],
[
0,
0,
7.87858438
]
] |
[
25,
25,
25,
29,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.47547
| 0.2175
| 0.042912
| 2
| 2
|
[
"Cu",
"Mn",
"O",
"Se"
] |
mp-865027
|
mp-865027
|
Mn3Ge
|
# generated using pymatgen
data_Mn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07561075
_cell_length_b 4.07561075
_cell_length_c 4.07561075
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ge
_chemical_formula_sum 'Mn3 Ge1'
_cell_volume 47.86996390
_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 0.25000000 0.25000000 0.25000000 1
Mn Mn1 1 0.75000000 0.75000000 0.75000000 1
Mn Mn2 1 0.50000000 0.50000000 0.50000000 1
Ge Ge3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76378400
_cell_length_b 5.76378400
_cell_length_c 5.76378400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ge
_chemical_formula_sum 'Mn12 Ge4'
_cell_volume 191.47985536
_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 0.75000000 0.25000000 0.75000000 1.0
Mn Mn1 1 0.75000000 0.25000000 0.25000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn3 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn4 1 0.75000000 0.75000000 0.75000000 1.0
Mn Mn5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.25000000 0.25000000 0.25000000 1.0
Mn Mn7 1 0.25000000 0.25000000 0.75000000 1.0
Mn Mn8 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn9 1 0.25000000 0.75000000 0.75000000 1.0
Mn Mn10 1 0.25000000 0.75000000 0.25000000 1.0
Mn Mn11 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge12 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge13 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.5295824454369487,
2.4957916819254633,
6.113416125
],
[
1.1765274818123161,
0.831930560641821,
2.037805375
],
[
2.3530549636246323,
1.6638611212836416,
4.075610749999999
],
[
0,
0,
0
]
] |
[
[
3.5295824454369487,
0,
2.0378053750000005
],
[
1.1765274818123161,
3.327722242567284,
2.037805375
],
[
0,
0,
4.075610749999999
]
] |
[
25,
25,
25,
32
] |
[
1,
1,
1
] | -0.075111
| 0
| 0
| 225
| 225
|
[
"Mn",
"Ge"
] |
mp-1216251
|
mp-1216251
|
Yb(InCu)6
|
# generated using pymatgen
data_Yb(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11594355
_cell_length_b 7.11594355
_cell_length_c 7.11594355
_cell_angle_alpha 135.70461068
_cell_angle_beta 98.33359348
_cell_angle_gamma 98.00819367
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(InCu)6
_chemical_formula_sum 'Yb1 In6 Cu6'
_cell_volume 233.06923096
_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
In In1 1 0.34051200 0.34051200 0.00000000 1
In In2 1 0.65948800 0.65948800 0.00000000 1
In In3 1 0.66244700 0.00000000 0.66244700 1
In In4 1 0.33755300 0.00000000 0.33755300 1
In In5 1 0.82366100 0.32366100 0.50000000 1
In In6 1 0.17633900 0.67633900 0.50000000 1
Cu Cu7 1 0.50000000 0.00000000 0.00000000 1
Cu Cu8 1 0.50000000 0.50000000 0.50000000 1
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1
Cu Cu10 1 0.00000000 0.50000000 0.00000000 1
Cu Cu11 1 0.76448300 0.50000000 0.26448300 1
Cu Cu12 1 0.23551700 0.50000000 0.73551700 1
|
# generated using pymatgen
data_Yb(InCu)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36535600
_cell_length_b 9.30564999
_cell_length_c 9.33619000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb(InCu)6
_chemical_formula_sum 'Yb2 In12 Cu12'
_cell_volume 466.13846112
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.50000000 0.50000000 0.50000000 1.0
In In2 1 0.50000000 0.50000000 0.84051200 1.0
In In3 1 0.50000000 0.50000000 0.15948800 1.0
In In4 1 0.00000000 0.33755300 0.00000000 1.0
In In5 1 0.00000000 0.66244700 0.00000000 1.0
In In6 1 0.00000000 0.50000000 0.32366100 1.0
In In7 1 0.00000000 0.50000000 0.67633900 1.0
In In8 1 0.00000000 0.00000000 0.34051200 1.0
In In9 1 0.00000000 0.00000000 0.65948800 1.0
In In10 1 0.50000000 0.83755300 0.50000000 1.0
In In11 1 0.50000000 0.16244700 0.50000000 1.0
In In12 1 0.50000000 0.00000000 0.82366100 1.0
In In13 1 0.50000000 0.00000000 0.17633900 1.0
Cu Cu14 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu15 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu16 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu17 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu18 1 0.50000000 0.23551700 0.00000000 1.0
Cu Cu19 1 0.50000000 0.76448300 0.00000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu21 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu22 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu23 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu24 1 0.00000000 0.73551700 0.50000000 1.0
Cu Cu25 1 0.00000000 0.26448300 0.50000000 1.0
|
[
[
0,
0,
0
],
[
0.8488549318336871,
2.2442666485695546,
5.03044787255356
],
[
6.61349714087693,
4.3465925533662215,
5.099565860731038
],
[
4.133491582955138,
2.2247642961910277,
4.076584343618034
],
[
3.3288604897554794,
4.36609490574475,
6.053429389666563
],
[
4.5380234781260045,
5.428633681125624,
3.082716620019588
],
[
2.9243285945846136,
1.162225520810153,
7.047297113265008
],
[
2.49287817120597,
6.590859201935777,
4.549327417829501
],
[
4.977615121958294,
6.590859201935777,
5.560684688057048
],
[
3.7311760363553086,
3.2954296009678883,
1.507035091642298
],
[
1.246439085602985,
3.2954296009678883,
7.61162137141475
],
[
1.9014565541395703,
1.5522593866623082,
2.4443803938008104
],
[
5.560895518571048,
5.038599815273469,
7.685633339483786
]
] |
[
[
4.969473901504648,
0,
2.0227145404550955
],
[
2.49287817120597,
6.590859201935777,
0.9913556428295007
],
[
0,
0,
7.11594355
]
] |
[
70,
49,
49,
49,
49,
49,
49,
29,
29,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.121269
| 0
| 0.009469
| 71
| 71
|
[
"Cu",
"In",
"Yb"
] |
mp-569898
|
mp-569898
|
Ce3GaBr3
|
# generated using pymatgen
data_Ce3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03170000
_cell_length_b 6.03170000
_cell_length_c 6.03170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3GaBr3
_chemical_formula_sum 'Ce3 Ga1 Br3'
_cell_volume 219.44171988
_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 0.50000000 1
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Br Br4 1 0.00000000 0.50000000 0.00000000 1
Br Br5 1 0.50000000 0.00000000 0.00000000 1
Br Br6 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Ce3GaBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03170000
_cell_length_b 6.03170000
_cell_length_c 6.03170000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3GaBr3
_chemical_formula_sum 'Ce3 Ga1 Br3'
_cell_volume 219.44171988
_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 0.50000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce2 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Br Br4 1 0.00000000 0.50000000 0.00000000 1.0
Br Br5 1 0.50000000 0.00000000 0.00000000 1.0
Br Br6 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.8466755246042726e-16,
3.01585,
3.01585
],
[
3.01585,
3.01585,
3.693351049208545e-16
],
[
3.01585,
0,
3.01585
],
[
3.01585,
3.01585,
3.0158500000000004
],
[
-1.8466755246042726e-16,
3.01585,
1.8466755246042726e-16
],
[
3.01585,
0,
1.8466755246042726e-16
],
[
0,
0,
3.01585
]
] |
[
[
6.0317,
0,
3.693351049208545e-16
],
[
-3.693351049208545e-16,
6.0317,
3.693351049208545e-16
],
[
0,
0,
6.0317
]
] |
[
58,
58,
58,
31,
35,
35,
35
] |
[
1,
1,
1
] | -1.435758
| 0
| 0.019576
| 221
| 221
|
[
"Ce",
"Ga",
"Br"
] |
mp-769653
|
mp-769653
|
Li2TiFe2O5
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18785700
_cell_length_b 5.18978347
_cell_length_c 7.95535657
_cell_angle_alpha 71.17899017
_cell_angle_beta 83.68037458
_cell_angle_gamma 70.63108876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 191.26094289
_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 0.49991400 0.90042300 0.19767200 1
Li Li1 1 0.49759600 0.49652500 0.00462400 1
Li Li2 1 0.99978600 0.40181600 0.19839000 1
Li Li3 1 0.99916700 0.20350900 0.59161400 1
Ti Ti4 1 0.49703300 0.30287600 0.38582300 1
Ti Ti5 1 0.99986300 0.00126600 0.00553200 1
Fe Fe6 1 0.50116000 0.69890000 0.60406500 1
Fe Fe7 1 0.00228300 0.80171500 0.39328300 1
Fe Fe8 1 0.99629600 0.59984400 0.80144400 1
Fe Fe9 1 0.50067800 0.09659300 0.80556100 1
O O10 1 0.76995600 0.32956000 0.81958600 1
O O11 1 0.26242500 0.43628800 0.58753600 1
O O12 1 0.74534800 0.15835800 0.20003200 1
O O13 1 0.74123400 0.97447100 0.58419300 1
O O14 1 0.23821700 0.84518000 0.81248100 1
O O15 1 0.22694100 0.22371400 0.00428300 1
O O16 1 0.26597400 0.07016200 0.39736500 1
O O17 1 0.77121200 0.77650800 0.00266700 1
O O18 1 0.72815800 0.53994800 0.40399400 1
O O19 1 0.25675800 0.64234800 0.19985400 1
|
# generated using pymatgen
data_Li2TiFe2O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18785700
_cell_length_b 5.18978347
_cell_length_c 7.95535657
_cell_angle_alpha 71.17899017
_cell_angle_beta 83.68037458
_cell_angle_gamma 70.63108876
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiFe2O5
_chemical_formula_sum 'Li4 Ti2 Fe4 O10'
_cell_volume 191.26094282
_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 0.49991400 0.90042300 0.19767200 1.0
Li Li1 1 0.49759600 0.49652500 0.00462400 1.0
Li Li2 1 0.99978600 0.40181600 0.19839000 1.0
Li Li3 1 0.99916700 0.20350900 0.59161400 1.0
Ti Ti4 1 0.49703300 0.30287600 0.38582300 1.0
Ti Ti5 1 0.99986300 0.00126600 0.00553200 1.0
Fe Fe6 1 0.50116000 0.69890000 0.60406500 1.0
Fe Fe7 1 0.00228300 0.80171500 0.39328300 1.0
Fe Fe8 1 0.99629600 0.59984400 0.80144400 1.0
Fe Fe9 1 0.50067800 0.09659300 0.80556100 1.0
O O10 1 0.76995600 0.32956000 0.81958600 1.0
O O11 1 0.26242500 0.43628800 0.58753600 1.0
O O12 1 0.74534800 0.15835800 0.20003200 1.0
O O13 1 0.74123400 0.97447100 0.58419300 1.0
O O14 1 0.23821700 0.84518000 0.81248100 1.0
O O15 1 0.22694100 0.22371400 0.00428300 1.0
O O16 1 0.26597400 0.07016200 0.39736500 1.0
O O17 1 0.77121200 0.77650800 0.00266700 1.0
O O18 1 0.72815800 0.53994800 0.40399400 1.0
O O19 1 0.25675800 0.64234800 0.19985400 1.0
|
[
[
3.9700350847573653,
4.198289178576887,
3.365597950451049
],
[
3.333540413548035,
2.3150847261707987,
1.1522659589556306
],
[
5.77655147021788,
1.873496972621813,
2.821949865788602
],
[
5.466720131751314,
0.9488758421797352,
5.617809973938867
],
[
3.0312004352911295,
1.412181867023225,
3.8602937288025805
],
[
5.15758318358276,
0.005902819119545302,
0.6171025867771716
],
[
3.6648474459489098,
3.258673209044401,
6.2619026429942695
],
[
1.2514535209648046,
3.738055790226115,
4.47231408395267
],
[
6.064764026371006,
2.7968172448219053,
7.949022910183531
],
[
2.7310225100458374,
0.45037204361314326,
6.856162985677246
],
[
4.479743160868759,
1.5365980008193916,
7.511563092816866
],
[
2.027776960422712,
2.0342252354093056,
5.5543896241029005
],
[
4.08812868764266,
0.7383559479723183,
2.2820957612402837
],
[
5.328860595404733,
4.543543483603815,
6.702294497844908
],
[
2.535216927065081,
3.9407145840894935,
8.014687302305738
],
[
1.5161092277310542,
1.0430831568009145,
0.5382301783758635
],
[
1.4799408478870277,
0.32713554112601695,
3.4305368602102226
],
[
5.177329469973511,
3.620526278736085,
1.7617192275683267
],
[
4.5895390600752135,
2.517547691911727,
4.533762354957026
],
[
2.3171839603230016,
2.994995304740668,
2.8120092432163544
]
] |
[
[
5.156332001515262,
0,
0.5710521364977288
],
[
1.5462871656453294,
4.662574344032624,
1.6742905820718528
],
[
0,
0,
7.95535657
]
] |
[
3,
3,
3,
3,
22,
22,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.332666
| 1.4722
| 0.049117
| 1
| 1
|
[
"Fe",
"Li",
"O",
"Ti"
] |
mp-865589
|
mp-865589
|
Lu2IrPd
|
# generated using pymatgen
data_Lu2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80173022
_cell_length_b 4.80173022
_cell_length_c 4.80173022
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2IrPd
_chemical_formula_sum 'Lu2 Ir1 Pd1'
_cell_volume 78.28494852
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.25000000 0.25000000 0.25000000 1
Lu Lu1 1 0.75000000 0.75000000 0.75000000 1
Ir Ir2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.79067200
_cell_length_b 6.79067200
_cell_length_c 6.79067200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu2IrPd
_chemical_formula_sum 'Lu8 Ir4 Pd4'
_cell_volume 313.13979406
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.75000000 1.0
Lu Lu1 1 0.75000000 0.25000000 0.25000000 1.0
Lu Lu2 1 0.75000000 0.75000000 0.25000000 1.0
Lu Lu3 1 0.75000000 0.75000000 0.75000000 1.0
Lu Lu4 1 0.25000000 0.25000000 0.25000000 1.0
Lu Lu5 1 0.25000000 0.25000000 0.75000000 1.0
Lu Lu6 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu7 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir8 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir9 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir10 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir11 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
|
[
[
4.158420352639441,
2.9404472303755043,
7.2025953299999985
],
[
1.3861401175464803,
0.9801490767918346,
2.40086511
],
[
2.77228023509296,
1.96029815358367,
4.80173022
],
[
0,
0,
0
]
] |
[
[
4.158420352639442,
0,
2.4008651099999994
],
[
1.3861401175464798,
3.9205963071673384,
2.4008651099999994
],
[
0,
0,
4.80173022
]
] |
[
71,
71,
77,
46
] |
[
1,
1,
1
] | -1.027872
| 0
| 0
| 225
| 225
|
[
"Ir",
"Lu",
"Pd"
] |
mp-1189779
|
mp-1189779
|
Pr2Ni7
|
# generated using pymatgen
data_Pr2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99831272
_cell_length_b 4.99831300
_cell_length_c 12.60408820
_cell_angle_alpha 78.56352323
_cell_angle_beta 78.56352133
_cell_angle_gamma 60.00000477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ni7
_chemical_formula_sum 'Pr4 Ni14'
_cell_volume 265.45856653
_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 0.94909800 0.94909800 0.15270500 1
Pr Pr1 1 0.05090200 0.05090200 0.84729500 1
Pr Pr2 1 0.85273000 0.85273000 0.44181100 1
Pr Pr3 1 0.14727000 0.14727000 0.55818900 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.72165500 0.72165500 0.83503400 1
Ni Ni6 1 0.27834500 0.27834500 0.16496600 1
Ni Ni7 1 0.61214300 0.61214300 0.16357100 1
Ni Ni8 1 0.38785700 0.38785700 0.83642900 1
Ni Ni9 1 0.00000000 0.50000000 0.00000000 1
Ni Ni10 1 0.50000000 0.00000000 0.00000000 1
Ni Ni11 1 0.50000000 0.50000000 0.00000000 1
Ni Ni12 1 0.39193300 0.39193300 0.32572000 1
Ni Ni13 1 0.89041400 0.39193300 0.32572000 1
Ni Ni14 1 0.39193300 0.89041400 0.32572000 1
Ni Ni15 1 0.60806700 0.60806700 0.67428000 1
Ni Ni16 1 0.10958600 0.60806700 0.67428000 1
Ni Ni17 1 0.60806700 0.10958600 0.67428000 1
|
# generated using pymatgen
data_Pr2Ni7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99831297
_cell_length_b 4.99831297
_cell_length_c 36.80785201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2Ni7
_chemical_formula_sum 'Pr12 Ni42'
_cell_volume 796.37569660
_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 0.00000000 0.00000000 0.05090200 1.0
Pr Pr1 1 0.66666667 0.33333333 0.28243133 1.0
Pr Pr2 1 0.00000000 0.00000000 0.14727067 1.0
Pr Pr3 1 0.66666667 0.33333333 0.18606267 1.0
Pr Pr4 1 0.66666667 0.33333333 0.38423533 1.0
Pr Pr5 1 0.33333333 0.66666667 0.61576467 1.0
Pr Pr6 1 0.66666667 0.33333333 0.48060400 1.0
Pr Pr7 1 0.33333333 0.66666667 0.51939600 1.0
Pr Pr8 1 0.33333333 0.66666667 0.71756867 1.0
Pr Pr9 1 0.00000000 0.00000000 0.94909800 1.0
Pr Pr10 1 0.33333333 0.66666667 0.81393733 1.0
Pr Pr11 1 0.00000000 0.00000000 0.85272933 1.0
Ni Ni12 1 0.33333333 0.66666667 0.16666667 1.0
Ni Ni13 1 0.00000000 0.00000000 0.27834500 1.0
Ni Ni14 1 0.66666667 0.33333333 0.05498833 1.0
Ni Ni15 1 0.33333333 0.66666667 0.05452400 1.0
Ni Ni16 1 0.33333333 0.66666667 0.27880933 1.0
Ni Ni17 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni18 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni19 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni20 1 0.00101333 0.50050667 0.10857367 1.0
Ni Ni21 1 0.49949333 0.50050667 0.10857367 1.0
Ni Ni22 1 0.49949333 0.99898667 0.10857367 1.0
Ni Ni23 1 0.66565333 0.83282667 0.22475967 1.0
Ni Ni24 1 0.16717333 0.83282667 0.22475967 1.0
Ni Ni25 1 0.16717333 0.33434667 0.22475967 1.0
Ni Ni26 1 1.00000000 1.00000000 0.50000000 1.0
Ni Ni27 1 0.66666667 0.33333333 0.61167833 1.0
Ni Ni28 1 0.33333333 0.66666667 0.38832167 1.0
Ni Ni29 1 0.00000000 0.00000000 0.38785733 1.0
Ni Ni30 1 0.00000000 0.00000000 0.61214267 1.0
Ni Ni31 1 0.16666667 0.83333333 0.33333333 1.0
Ni Ni32 1 0.16666667 0.33333333 0.33333333 1.0
Ni Ni33 1 0.66666667 0.83333333 0.33333333 1.0
Ni Ni34 1 0.66768000 0.83384000 0.44190700 1.0
Ni Ni35 1 0.16616000 0.83384000 0.44190700 1.0
Ni Ni36 1 0.16616000 0.33232000 0.44190700 1.0
Ni Ni37 1 0.33232000 0.16616000 0.55809300 1.0
Ni Ni38 1 0.83384000 0.16616000 0.55809300 1.0
Ni Ni39 1 0.83384000 0.66768000 0.55809300 1.0
Ni Ni40 1 0.66666667 0.33333333 0.83333333 1.0
Ni Ni41 1 0.33333333 0.66666667 0.94501167 1.0
Ni Ni42 1 0.00000000 0.00000000 0.72165500 1.0
Ni Ni43 1 0.66666667 0.33333333 0.72119067 1.0
Ni Ni44 1 0.66666667 0.33333333 0.94547600 1.0
Ni Ni45 1 0.83333333 0.16666667 0.66666667 1.0
Ni Ni46 1 0.83333333 0.66666667 0.66666667 1.0
Ni Ni47 1 0.33333333 0.16666667 0.66666667 1.0
Ni Ni48 1 0.33434667 0.16717333 0.77524033 1.0
Ni Ni49 1 0.83282667 0.16717333 0.77524033 1.0
Ni Ni50 1 0.83282667 0.66565333 0.77524033 1.0
Ni Ni51 1 0.99898667 0.49949333 0.89142633 1.0
Ni Ni52 1 0.50050667 0.49949333 0.89142633 1.0
Ni Ni53 1 0.50050667 0.00101333 0.89142633 1.0
|
[
[
0.3689561115981284,
0.21882972710956333,
10.780276051332583
],
[
6.8794056737566445,
4.08021013595208,
3.8059570528673325
],
[
1.0674662401291974,
0.6331196006330894,
7.327373868311323
],
[
6.180895545225575,
3.6659202624285556,
7.258859235888596
],
[
3.624180892677386,
2.149519931530822,
7.293116552099959
],
[
2.017545261144573,
1.1966162506838927,
2.6309661373607254
],
[
5.230816524210198,
3.10242361237775,
11.955266966839192
],
[
2.8113278569823454,
1.6674127041675,
11.311213665146068
],
[
4.437033928372426,
2.631627158894144,
3.275019439053851
],
[
2.4495360962151302,
9.042824063094001e-18,
0.4955361993148325
],
[
1.174644796462256,
2.149519931530822,
0.4955362527851269
],
[
3.624180892677386,
2.149519931530822,
0.9910724520999595
],
[
4.407489605735321,
2.6141042724123054,
9.703961496958131
],
[
3.236413380164717,
0.47111458243347365,
9.209930683308967
],
[
1.9653952001804915,
2.614104272412305,
9.209930736616817
],
[
2.8408721796194514,
1.6849355906493386,
4.882271607241787
],
[
4.011948405190055,
3.8279252806281705,
5.376302420890952
],
[
5.282966585174281,
1.6849355906493393,
5.376302367583101
]
] |
[
[
4.8990721924302605,
0,
0.9910723986296649
],
[
2.349289592924512,
4.299039863061644,
0.9910725055702538
],
[
0,
0,
12.6040882
]
] |
[
59,
59,
59,
59,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.283118
| 0
| 0.000054
| 166
| 166
|
[
"Ni",
"Pr"
] |
mp-1227297
|
mp-1227297
|
Be4FeGe
|
# generated using pymatgen
data_Be4FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22528546
_cell_length_b 4.22528546
_cell_length_c 4.22528546
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4FeGe
_chemical_formula_sum 'Be4 Fe1 Ge1'
_cell_volume 53.34001914
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Be Be0 1 0.62385000 0.62385000 0.12845100 1
Be Be1 1 0.62385000 0.12845100 0.62385000 1
Be Be2 1 0.12845100 0.62385000 0.62385000 1
Be Be3 1 0.62385000 0.62385000 0.62385000 1
Fe Fe4 1 0.25000000 0.25000000 0.25000000 1
Ge Ge5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Be4FeGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97545600
_cell_length_b 5.97545600
_cell_length_c 5.97545600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be4FeGe
_chemical_formula_sum 'Be16 Fe4 Ge4'
_cell_volume 213.36007682
_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
Be Be0 1 0.62384967 0.12384967 0.87615033 1.0
Be Be1 1 0.87615033 0.87615033 0.37615033 1.0
Be Be2 1 0.87615033 0.12384967 0.62384967 1.0
Be Be3 1 0.62384967 0.87615033 0.12384967 1.0
Be Be4 1 0.62384967 0.62384967 0.37615033 1.0
Be Be5 1 0.87615033 0.37615033 0.87615033 1.0
Be Be6 1 0.87615033 0.62384967 0.12384967 1.0
Be Be7 1 0.62384967 0.37615033 0.62384967 1.0
Be Be8 1 0.12384967 0.12384967 0.37615033 1.0
Be Be9 1 0.37615033 0.87615033 0.87615033 1.0
Be Be10 1 0.37615033 0.12384967 0.12384967 1.0
Be Be11 1 0.12384967 0.87615033 0.62384967 1.0
Be Be12 1 0.12384967 0.62384967 0.87615033 1.0
Be Be13 1 0.37615033 0.37615033 0.37615033 1.0
Be Be14 1 0.37615033 0.62384967 0.62384967 1.0
Be Be15 1 0.12384967 0.37615033 0.12384967 1.0
Fe Fe16 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe17 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe18 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe19 1 0.25000000 0.75000000 0.25000000 1.0
Ge Ge20 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge21 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge22 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge23 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.439472137203711,
3.006784027757007,
4.2252854599999985
],
[
1.8352167128098449,
1.2976915951263768,
3.1786843642007305
],
[
1.8352167128098449,
1.2976915951263768,
5.271886555799271
],
[
3.6479829859914426,
1.2976915951263768,
4.225285459999999
],
[
3.659204546601019,
2.5874483486502253,
6.3379281899999995
],
[
0,
0,
0
]
] |
[
[
3.659204546601018,
0,
2.1126427299999997
],
[
1.2197348488670068,
3.449931131533633,
2.1126427299999992
],
[
0,
0,
4.22528546
]
] |
[
4,
4,
4,
4,
26,
32
] |
[
1,
1,
1
] | -0.075335
| 0
| 0.063992
| 216
| 216
|
[
"Be",
"Fe",
"Ge"
] |
mp-1206452
|
mp-1206452
|
Gd2GeBr2
|
# generated using pymatgen
data_Gd2GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20615108
_cell_length_b 4.20615108
_cell_length_c 10.11995600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001700
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2GeBr2
_chemical_formula_sum 'Gd2 Ge1 Br2'
_cell_volume 155.05255165
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333300 0.66666700 0.16090100 1
Gd Gd1 1 0.66666700 0.33333300 0.83909900 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Br Br3 1 0.33333300 0.66666700 0.66582100 1
Br Br4 1 0.66666700 0.33333300 0.33417900 1
|
# generated using pymatgen
data_Gd2GeBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.20615108
_cell_length_b 4.20615108
_cell_length_c 10.11995600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2GeBr2
_chemical_formula_sum 'Gd2 Ge1 Br2'
_cell_volume 155.05257815
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.33333333 0.66666667 0.16090100 1.0
Gd Gd1 1 0.66666667 0.33333333 0.83909900 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
Br Br3 1 0.33333333 0.66666667 0.66582100 1.0
Br Br4 1 0.66666667 0.33333333 0.33417900 1.0
|
[
[
2.103074999604391,
1.2142113331442828,
8.491644959644
],
[
-8.217926339133832e-16,
2.4284226662885664,
1.6283110403560013
],
[
0,
0,
0
],
[
2.103074999604391,
1.2142113331442828,
3.381876776124001
],
[
-8.217926339133832e-16,
2.4284226662885664,
6.738079223876
]
] |
[
[
4.206149999208782,
0,
1.1915053214929687e-15
],
[
-2.1030749996043925,
3.6426339994328494,
2.5755247284260916e-16
],
[
0,
0,
10.119956
]
] |
[
64,
64,
32,
35,
35
] |
[
1,
1,
1
] | -1.686923
| 0
| 0
| 164
| 164
|
[
"Br",
"Gd",
"Ge"
] |
mp-1102214
|
mp-1102214
|
BaCaPb
|
# generated using pymatgen
data_BaCaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39473300
_cell_length_b 8.95617500
_cell_length_c 9.83708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaPb
_chemical_formula_sum 'Ba4 Ca4 Pb4'
_cell_volume 475.29005739
_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 0.25000000 0.52131400 0.31763700 1
Ba Ba1 1 0.25000000 0.02131400 0.18236300 1
Ba Ba2 1 0.75000000 0.47868600 0.68236300 1
Ba Ba3 1 0.75000000 0.97868600 0.81763700 1
Ca Ca4 1 0.25000000 0.64474400 0.92968800 1
Ca Ca5 1 0.25000000 0.14474400 0.57031200 1
Ca Ca6 1 0.75000000 0.35525600 0.07031200 1
Ca Ca7 1 0.75000000 0.85525600 0.42968800 1
Pb Pb8 1 0.25000000 0.27439700 0.89197700 1
Pb Pb9 1 0.25000000 0.77439700 0.60802300 1
Pb Pb10 1 0.75000000 0.72560300 0.10802300 1
Pb Pb11 1 0.75000000 0.22560300 0.39197700 1
|
# generated using pymatgen
data_BaCaPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39473300
_cell_length_b 8.95617500
_cell_length_c 9.83708000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaPb
_chemical_formula_sum 'Ba4 Ca4 Pb4'
_cell_volume 475.29005739
_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 0.25000000 0.52131400 0.68236300 1.0
Ba Ba1 1 0.25000000 0.02131400 0.81763700 1.0
Ba Ba2 1 0.75000000 0.47868600 0.31763700 1.0
Ba Ba3 1 0.75000000 0.97868600 0.18236300 1.0
Ca Ca4 1 0.25000000 0.64474400 0.07031200 1.0
Ca Ca5 1 0.25000000 0.14474400 0.42968800 1.0
Ca Ca6 1 0.75000000 0.35525600 0.92968800 1.0
Ca Ca7 1 0.75000000 0.85525600 0.57031200 1.0
Pb Pb8 1 0.25000000 0.27439700 0.10802300 1.0
Pb Pb9 1 0.25000000 0.77439700 0.39197700 1.0
Pb Pb10 1 0.75000000 0.72560300 0.89197700 1.0
Pb Pb11 1 0.75000000 0.22560300 0.60802300 1.0
|
[
[
1.3486832499999997,
4.668979413950001,
3.1246205799600006
],
[
1.34868325,
0.19089191395,
1.7939194200400002
],
[
4.04604975,
4.28719558605,
6.712459420040001
],
[
4.046049749999999,
8.76528308605,
8.04316057996
],
[
1.3486832499999994,
5.7744400942,
9.14541523104
],
[
1.34868325,
1.2963525942,
5.610204768960001
],
[
4.04604975,
3.1817349058,
0.6916647689600005
],
[
4.046049749999999,
7.6598224058,
4.226875231040001
],
[
1.3486832499999997,
2.457547551475,
8.77444910716
],
[
1.3486832499999994,
6.935635051475,
5.981170892840001
],
[
4.04604975,
6.498627448525,
1.0626308928400006
],
[
4.04604975,
2.020539948525,
3.8559091071600005
]
] |
[
[
5.394733,
0,
3.303321250352299e-16
],
[
-5.484075523176773e-16,
8.956175,
5.484075523176773e-16
],
[
0,
0,
9.83708
]
] |
[
56,
56,
56,
56,
20,
20,
20,
20,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.591076
| 0.2648
| 0
| 62
| 62
|
[
"Ba",
"Ca",
"Pb"
] |
mp-1222800
|
mp-1222800
|
LaGd(ClO)2
|
# generated using pymatgen
data_LaGd(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04593600
_cell_length_b 4.04593600
_cell_length_c 6.91765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGd(ClO)2
_chemical_formula_sum 'La1 Gd1 Cl2 O2'
_cell_volume 113.23918315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.17470100 1
Gd Gd1 1 0.50000000 0.50000000 0.83264300 1
Cl Cl2 1 0.00000000 0.00000000 0.63212700 1
Cl Cl3 1 0.50000000 0.50000000 0.37102800 1
O O4 1 0.50000000 0.00000000 0.99405000 1
O O5 1 0.00000000 0.50000000 0.99405000 1
|
# generated using pymatgen
data_LaGd(ClO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04593600
_cell_length_b 4.04593600
_cell_length_c 6.91765200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGd(ClO)2
_chemical_formula_sum 'La1 Gd1 Cl2 O2'
_cell_volume 113.23918315
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.17470100 1.0
Gd Gd1 1 0.50000000 0.50000000 0.83264300 1.0
Cl Cl2 1 0.00000000 0.00000000 0.63212700 1.0
Cl Cl3 1 0.50000000 0.50000000 0.37102800 1.0
O O4 1 0.50000000 0.00000000 0.99405000 1.0
O O5 1 0.00000000 0.50000000 0.99405000 1.0
|
[
[
0,
0,
1.208520722052
],
[
2.022968,
2.022968,
5.759934514236001
],
[
0,
0,
4.372834605804
],
[
2.022968,
2.022968,
2.5666425862560005
],
[
2.022968,
0,
6.8764919706
],
[
-1.2387106429887614e-16,
2.022968,
6.8764919706
]
] |
[
[
4.045936,
0,
2.477421285977523e-16
],
[
-2.477421285977523e-16,
4.045936,
2.477421285977523e-16
],
[
0,
0,
6.917652
]
] |
[
57,
64,
17,
17,
8,
8
] |
[
1,
1,
1
] | -3.531901
| 3.0539
| 0.009541
| 99
| 99
|
[
"Cl",
"Gd",
"La",
"O"
] |
mp-998753
|
mp-998753
|
RbInCl3
|
# generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69696177
_cell_length_b 7.69696177
_cell_length_c 7.69696123
_cell_angle_alpha 60.01451065
_cell_angle_beta 60.01451065
_cell_angle_gamma 60.01451179
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb2 In2 Cl6'
_cell_volume 322.54165229
_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 0.73239300 0.73239300 0.73239300 1
Rb Rb1 1 0.23239300 0.23239300 0.23239300 1
In In2 1 0.99543300 0.99543300 0.99543300 1
In In3 1 0.49543300 0.49543300 0.49543300 1
Cl Cl4 1 0.75015500 0.19275400 0.30076400 1
Cl Cl5 1 0.19275400 0.30076400 0.75015500 1
Cl Cl6 1 0.30076400 0.75015500 0.19275400 1
Cl Cl7 1 0.80076400 0.69275400 0.25015500 1
Cl Cl8 1 0.25015500 0.80076400 0.69275400 1
Cl Cl9 1 0.69275400 0.25015500 0.80076400 1
|
# generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.69864980
_cell_length_b 7.69864980
_cell_length_c 18.85156058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb6 In6 Cl18'
_cell_volume 967.62497502
_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
Rb Rb0 1 0.33333333 0.66666667 0.39905967 1.0
Rb Rb1 1 0.33333333 0.66666667 0.89905967 1.0
Rb Rb2 1 0.00000000 0.00000000 0.73239300 1.0
Rb Rb3 1 0.00000000 0.00000000 0.23239300 1.0
Rb Rb4 1 0.66666667 0.33333333 0.06572633 1.0
Rb Rb5 1 0.66666667 0.33333333 0.56572633 1.0
In In6 1 0.33333333 0.66666667 0.66209967 1.0
In In7 1 0.33333333 0.66666667 0.16209967 1.0
In In8 1 0.00000000 0.00000000 0.99543300 1.0
In In9 1 0.00000000 0.00000000 0.49543300 1.0
In In10 1 0.66666667 0.33333333 0.32876633 1.0
In In11 1 0.66666667 0.33333333 0.82876633 1.0
Cl Cl12 1 0.66893067 0.78046033 0.08122433 1.0
Cl Cl13 1 0.11152967 0.33106933 0.08122433 1.0
Cl Cl14 1 0.21953967 0.88847033 0.08122433 1.0
Cl Cl15 1 0.55287300 0.99773600 0.24789100 1.0
Cl Cl16 1 0.00226400 0.55513700 0.24789100 1.0
Cl Cl17 1 0.44486300 0.44712700 0.24789100 1.0
Cl Cl18 1 0.33559733 0.11379367 0.41455767 1.0
Cl Cl19 1 0.77819633 0.66440267 0.41455767 1.0
Cl Cl20 1 0.88620633 0.22180367 0.41455767 1.0
Cl Cl21 1 0.21953967 0.33106933 0.58122433 1.0
Cl Cl22 1 0.66893067 0.88847033 0.58122433 1.0
Cl Cl23 1 0.11152967 0.78046033 0.58122433 1.0
Cl Cl24 1 0.00226400 0.44712700 0.74789100 1.0
Cl Cl25 1 0.44486300 0.99773600 0.74789100 1.0
Cl Cl26 1 0.55287300 0.55513700 0.74789100 1.0
Cl Cl27 1 0.88620633 0.66440267 0.91455767 1.0
Cl Cl28 1 0.33559733 0.22180367 0.91455767 1.0
Cl Cl29 1 0.77819633 0.11379367 0.91455767 1.0
|
[
[
2.378580663794546,
1.682095049638116,
4.118617958120454
],
[
6.822748162766071,
4.824940807854674,
11.813891172424363
],
[
0.04059302593560654,
0.028706753155549953,
0.07028862553945214
],
[
4.484760524907131,
3.171552511372107,
7.765561839843361
],
[
5.936752971525428,
1.5704485969232314,
9.44840221821105
],
[
6.45499840819011,
5.074099333874566,
7.718171087093903
],
[
3.219071362216785,
4.395181793184625,
9.864258932012534
],
[
2.490950777209607,
1.2523360349680683,
7.719859102789993
],
[
2.9941071329865503,
4.713294355139787,
6.015778317012534
],
[
5.681597332764642,
1.9312535756580087,
5.59992160321105
]
] |
[
[
6.666738871950978,
0,
3.8467925993039094
],
[
2.221596125992072,
6.285691516433114,
3.8467925993039094
],
[
0,
0,
7.69696123
]
] |
[
37,
37,
49,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.73806
| 0
| 0.032471
| 161
| 161
|
[
"Cl",
"In",
"Rb"
] |
mp-1226366
|
mp-1226366
|
CrFeCoO4
|
# generated using pymatgen
data_CrFeCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02660728
_cell_length_b 6.02660728
_cell_length_c 6.02660728
_cell_angle_alpha 119.91922229
_cell_angle_beta 119.34261930
_cell_angle_gamma 90.64117886
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeCoO4
_chemical_formula_sum 'Cr2 Fe2 Co2 O8'
_cell_volume 155.62404981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50000000 0.50000000 0.00000000 1
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.37710200 0.12710200 0.25000000 1
Fe Fe3 1 0.62289800 0.87289800 0.75000000 1
Co Co4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
O O6 1 0.75424800 0.73488500 0.48063700 1
O O7 1 0.75424800 0.27361100 0.01936300 1
O O8 1 0.23588400 0.74148400 0.49440100 1
O O9 1 0.74708300 0.74148400 0.00559900 1
O O10 1 0.24575200 0.26511500 0.51936300 1
O O11 1 0.24575200 0.72638900 0.98063700 1
O O12 1 0.76411600 0.25851600 0.50559900 1
O O13 1 0.25291700 0.25851600 0.99440100 1
|
# generated using pymatgen
data_CrFeCoO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03396400
_cell_length_b 6.08639000
_cell_length_c 8.47508800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrFeCoO4
_chemical_formula_sum 'Cr4 Fe4 Co4 O16'
_cell_volume 311.24809910
_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 0.00000000 0.00000000 0.50000000 1.0
Cr Cr1 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr3 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.00000000 0.25000000 0.12710200 1.0
Fe Fe5 1 0.50000000 0.25000000 0.37289800 1.0
Fe Fe6 1 0.50000000 0.75000000 0.62710200 1.0
Fe Fe7 1 0.00000000 0.75000000 0.87289800 1.0
Co Co8 1 0.25000000 0.75000000 0.25000000 1.0
Co Co9 1 0.25000000 0.25000000 0.75000000 1.0
Co Co10 1 0.75000000 0.25000000 0.75000000 1.0
Co Co11 1 0.75000000 0.75000000 0.25000000 1.0
O O12 1 0.23063700 0.25000000 0.50424800 1.0
O O13 1 0.76936300 0.25000000 0.50424800 1.0
O O14 1 0.50000000 0.99440050 0.24148350 1.0
O O15 1 0.00000000 0.00559950 0.74148350 1.0
O O16 1 0.26936300 0.25000000 0.99575200 1.0
O O17 1 0.73063700 0.25000000 0.99575200 1.0
O O18 1 0.00000000 0.50559950 0.25851650 1.0
O O19 1 0.50000000 0.49440050 0.75851650 1.0
O O20 1 0.73063700 0.75000000 0.00424800 1.0
O O21 1 0.26936300 0.75000000 0.00424800 1.0
O O22 1 0.00000000 0.49440050 0.74148350 1.0
O O23 1 0.50000000 0.50559950 0.24148350 1.0
O O24 1 0.76936300 0.75000000 0.49575200 1.0
O O25 1 0.23063700 0.75000000 0.49575200 1.0
O O26 1 0.50000000 0.00559950 0.75851650 1.0
O O27 1 0.00000000 0.99440050 0.25851650 1.0
|
[
[
-1.7230649151358692,
2.4718230259983183,
2.979583420404245
],
[
2.6117190409104953,
3.716991163696095e-16,
1.5103324231636037
],
[
0.8949711949747405,
4.3360818394983545,
-1.5476151308477861
],
[
0.882337056574512,
0.6075642124982829,
4.500839537983484
],
[
-1.7230649151358688,
2.4718230259983183,
-0.03372021959575576
],
[
0.8886541257746261,
2.4718230259983183,
1.4766122035678486
],
[
1.8366888554018665,
1.256912121428041,
0.07062416752491478
],
[
4.246125033155762,
1.2569121214280408,
1.4639783238496518
],
[
1.789484973877579,
1.2214908974654857,
2.932161971236954
],
[
2.6582368018513565,
3.637954974973545,
1.4298923028224182
],
[
-0.05938060385261354,
3.6867339305685953,
2.8826002396107824
],
[
-2.468816781606509,
3.686733930568596,
1.4892460832860461
],
[
-0.012176722328327193,
3.7221551545311518,
0.021062435898743553
],
[
-0.8809285503021047,
1.305691077023092,
1.5233321043132806
]
] |
[
[
5.223438081820991,
0,
-3.005942433672792
],
[
-3.4461298302717385,
4.9436460519966365,
-0.06744043919151126
],
[
0,
0,
6.02660728
]
] |
[
24,
24,
26,
26,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.78798
| 1.0311
| 0.073178
| 74
| 74
|
[
"Co",
"Cr",
"Fe",
"O"
] |
mp-1246575
|
mp-1246575
|
LuMgTiS4
|
# generated using pymatgen
data_LuMgTiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68933686
_cell_length_b 7.55697552
_cell_length_c 7.55661659
_cell_angle_alpha 58.81141475
_cell_angle_beta 59.41595062
_cell_angle_gamma 59.42008748
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgTiS4
_chemical_formula_sum 'Lu2 Mg2 Ti2 S8'
_cell_volume 304.92107388
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.49999900 0.50001700 0.49997400 1
Lu Lu1 1 0.00000500 0.49999100 0.50000900 1
Mg Mg2 1 0.87717900 0.87285100 0.87286300 1
Mg Mg3 1 0.12282200 0.12715700 0.12715000 1
Ti Ti4 1 0.49999700 0.50000900 0.99999000 1
Ti Ti5 1 0.50000600 0.99998700 0.50000000 1
S S6 1 0.72554700 0.75013900 0.75018400 1
S S7 1 0.26611400 0.23898800 0.72877700 1
S S8 1 0.26613200 0.72876800 0.23900300 1
S S9 1 0.72586600 0.24987400 0.24985700 1
S S10 1 0.73385200 0.27122900 0.76098900 1
S S11 1 0.27413600 0.75011500 0.75014100 1
S S12 1 0.27445100 0.24985900 0.24983600 1
S S13 1 0.73389800 0.76101100 0.27122900 1
|
# generated using pymatgen
data_LuMgTiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42063068
_cell_length_b 7.68933686
_cell_length_c 10.68778562
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuMgTiS4
_chemical_formula_sum 'Lu4 Mg4 Ti4 S16'
_cell_volume 609.84215119
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu2 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.00000000 0.25000000 0.87286900 1.0
Mg Mg5 1 0.00000000 0.75000000 0.12713100 1.0
Mg Mg6 1 0.50000000 0.75000000 0.37286900 1.0
Mg Mg7 1 0.50000000 0.25000000 0.62713100 1.0
Ti Ti8 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti9 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti10 1 0.25000000 0.75000000 0.75000000 1.0
Ti Ti11 1 0.75000000 0.75000000 0.75000000 1.0
S S12 1 0.00000000 0.97570650 0.75017350 1.0
S S13 1 0.74489850 0.75000000 0.98389450 1.0
S S14 1 0.25510150 0.75000000 0.98389450 1.0
S S15 1 0.50000000 0.97570650 0.74982650 1.0
S S16 1 0.74489850 0.25000000 0.01610550 1.0
S S17 1 0.50000000 0.02429350 0.25017350 1.0
S S18 1 0.00000000 0.02429350 0.24982650 1.0
S S19 1 0.25510150 0.25000000 0.01610550 1.0
S S20 1 0.50000000 0.47570650 0.25017350 1.0
S S21 1 0.24489850 0.25000000 0.48389450 1.0
S S22 1 0.75510150 0.25000000 0.48389450 1.0
S S23 1 0.00000000 0.47570650 0.24982650 1.0
S S24 1 0.24489850 0.75000000 0.51610550 1.0
S S25 1 0.00000000 0.52429350 0.75017350 1.0
S S26 1 0.50000000 0.52429350 0.74982650 1.0
S S27 1 0.75510150 0.75000000 0.51610550 1.0
|
[
[
4.334705826345486,
3.120884423312362,
7.422169842379527
],
[
3.2323261174778857,
0.00003120890665092637,
9.378157750945915
],
[
7.576457483238617,
5.4751595054324405,
9.226288124028956
],
[
1.0927926993910153,
0.7666280665362749,
5.617650392775806
],
[
4.33464969947363,
3.1208719397497022,
3.6437797736470845
],
[
7.566900593045106,
3.1209281157816733,
5.465348603167864
],
[
6.448890386307369,
4.528705718773467,
11.22678824656299
],
[
2.1316317785135985,
1.6610253969014859,
7.6297514690551305
],
[
5.2979750267553785,
1.6611377489654289,
9.413995847085308
],
[
3.215507169977364,
4.530696847017795,
9.407454768567561
],
[
3.3711665680171636,
4.580543712720671,
5.430210916312996
],
[
5.45362238691741,
1.7110969667322484,
5.436667540299599
],
[
2.2202885355075903,
1.7130631278512578,
3.617148245266004
],
[
6.537584470343778,
4.580830834661861,
7.214232129101336
]
] |
[
[
6.464746555896735,
0,
3.6431870227405394
],
[
2.2044497043107447,
6.241781330187385,
3.6442683598646606
],
[
0,
0,
7.55661659
]
] |
[
71,
71,
12,
12,
22,
22,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.8706
| 0
| 0.069954
| 74
| 74
|
[
"Lu",
"Mg",
"S",
"Ti"
] |
mp-5927
|
mp-5927
|
Cs2Mn3Te4
|
# generated using pymatgen
data_Cs2Mn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.71570160
_cell_length_b 10.71570160
_cell_length_c 10.71570160
_cell_angle_alpha 143.76141888
_cell_angle_beta 104.66195959
_cell_angle_gamma 86.57866243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Mn3Te4
_chemical_formula_sum 'Cs4 Mn6 Te8'
_cell_volume 680.86481817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.12318300 0.23586600 0.35904900 1
Cs Cs1 1 0.37681700 0.73586600 0.11268300 1
Cs Cs2 1 0.62318300 0.26413400 0.88731700 1
Cs Cs3 1 0.87681700 0.76413400 0.64095100 1
Mn Mn4 1 0.51367300 0.75000000 0.76367300 1
Mn Mn5 1 0.98632700 0.75000000 0.23632700 1
Mn Mn6 1 0.48632700 0.25000000 0.23632700 1
Mn Mn7 1 0.75000000 0.25000000 0.50000000 1
Mn Mn8 1 0.25000000 0.75000000 0.50000000 1
Mn Mn9 1 0.01367300 0.25000000 0.76367300 1
Te Te10 1 0.21969500 0.07869100 0.59766900 1
Te Te11 1 0.28030500 0.87797300 0.85899500 1
Te Te12 1 0.01897800 0.42130900 0.14100500 1
Te Te13 1 0.48102200 0.62202700 0.40233100 1
Te Te14 1 0.78030500 0.92130900 0.40233100 1
Te Te15 1 0.71969600 0.12202700 0.14100500 1
Te Te16 1 0.98102200 0.57869100 0.85899500 1
Te Te17 1 0.51897800 0.37797300 0.59766900 1
|
# generated using pymatgen
data_Cs2Mn3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66509000
_cell_length_b 13.09671199
_cell_length_c 15.59992799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2Mn3Te4
_chemical_formula_sum 'Cs8 Mn12 Te16'
_cell_volume 1361.72963466
_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 0.76413400 0.87681700 0.00000000 1.0
Cs Cs1 1 0.26413400 0.62318300 0.00000000 1.0
Cs Cs2 1 0.73586600 0.37681700 0.00000000 1.0
Cs Cs3 1 0.23586600 0.12318300 0.00000000 1.0
Cs Cs4 1 0.26413400 0.37681700 0.50000000 1.0
Cs Cs5 1 0.76413400 0.12318300 0.50000000 1.0
Cs Cs6 1 0.23586600 0.87681700 0.50000000 1.0
Cs Cs7 1 0.73586600 0.62318300 0.50000000 1.0
Mn Mn8 1 0.50000000 0.73632700 0.25000000 1.0
Mn Mn9 1 0.50000000 0.26367300 0.25000000 1.0
Mn Mn10 1 0.50000000 0.26367300 0.75000000 1.0
Mn Mn11 1 0.00000000 0.50000000 0.25000000 1.0
Mn Mn12 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn13 1 0.50000000 0.73632700 0.75000000 1.0
Mn Mn14 1 0.00000000 0.23632700 0.75000000 1.0
Mn Mn15 1 0.00000000 0.76367300 0.75000000 1.0
Mn Mn16 1 0.00000000 0.76367300 0.25000000 1.0
Mn Mn17 1 0.50000000 0.00000000 0.75000000 1.0
Mn Mn18 1 0.50000000 0.00000000 0.25000000 1.0
Mn Mn19 1 0.00000000 0.23632700 0.25000000 1.0
Te Te20 1 0.77166750 0.63066350 0.85035850 1.0
Te Te21 1 0.77166750 0.36933650 0.64964150 1.0
Te Te22 1 0.22833250 0.63066350 0.64964150 1.0
Te Te23 1 0.22833250 0.36933650 0.85035850 1.0
Te Te24 1 0.22833250 0.36933650 0.14964150 1.0
Te Te25 1 0.22833250 0.63066350 0.35035850 1.0
Te Te26 1 0.77166750 0.36933650 0.35035850 1.0
Te Te27 1 0.77166750 0.63066350 0.14964150 1.0
Te Te28 1 0.27166750 0.13066350 0.35035850 1.0
Te Te29 1 0.27166750 0.86933650 0.14964150 1.0
Te Te30 1 0.72833250 0.13066350 0.14964150 1.0
Te Te31 1 0.72833250 0.86933650 0.35035850 1.0
Te Te32 1 0.72833250 0.86933650 0.64964150 1.0
Te Te33 1 0.72833250 0.13066350 0.85035850 1.0
Te Te34 1 0.27166750 0.86933650 0.85035850 1.0
Te Te35 1 0.27166750 0.13066350 0.64964150 1.0
|
[
[
5.163067596478203,
1.235587627288911,
11.313731734534395
],
[
2.660020392644534,
3.779664588069178,
8.247390454019744
],
[
6.29344866272337,
6.250839842646999,
7.25344258388771
],
[
3.7904014588897,
8.794916803427267,
4.187101303373059
],
[
4.786739660692252,
0.13714708708118273,
6.803034879761834
],
[
6.024570236763833,
4.878105128276905,
3.0202008694654485
],
[
4.166729394675652,
9.893357343634994,
8.69779815814562
],
[
2.238367263841976,
2.507626107679044,
3.8752082594768638
],
[
6.715101791525928,
7.522878323037132,
11.625624778430591
],
[
2.928898818604069,
5.152399302439271,
12.480632168442007
],
[
5.299418786121003,
5.205611128444219,
11.058493356532367
],
[
5.238012270269231,
9.840145517630043,
11.246174279355174
],
[
7.446393451073483,
7.21891391676871,
14.284258579802252
],
[
2.5420072888678606,
7.826842729305555,
7.840753667759017
],
[
3.6540502692469006,
4.8248933022719545,
4.442339681375089
],
[
3.715463119674043,
0.19035891308613156,
4.25465011566991
],
[
1.507075604294421,
2.8115905139474666,
1.2165744581052031
],
[
6.411461766500043,
2.203661701410621,
7.660079370148436
]
] |
[
[
6.334575369772134,
0,
2.0728192302735544
],
[
2.6188936855957694,
10.030504430716176,
2.7123122071716375
],
[
0,
0,
10.715701600462262
]
] |
[
55,
55,
55,
55,
25,
25,
25,
25,
25,
25,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.687111
| 0
| 0
| 72
| 72
|
[
"Cs",
"Mn",
"Te"
] |
mp-862700
|
mp-862700
|
AlVOs2
|
# generated using pymatgen
data_AlVOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26426967
_cell_length_b 4.26426967
_cell_length_c 4.26426967
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVOs2
_chemical_formula_sum 'Al1 V1 Os2'
_cell_volume 54.83009347
_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 0.50000000 0.50000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
Os Os2 1 0.75000000 0.75000000 0.75000000 1
Os Os3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_AlVOs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03058800
_cell_length_b 6.03058800
_cell_length_c 6.03058800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlVOs2
_chemical_formula_sum 'Al4 V4 Os8'
_cell_volume 219.32037398
_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
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.50000000 0.50000000 1.0
V V6 1 0.50000000 0.00000000 0.50000000 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
Os Os8 1 0.75000000 0.25000000 0.25000000 1.0
Os Os9 1 0.75000000 0.25000000 0.75000000 1.0
Os Os10 1 0.75000000 0.75000000 0.75000000 1.0
Os Os11 1 0.75000000 0.75000000 0.25000000 1.0
Os Os12 1 0.25000000 0.25000000 0.75000000 1.0
Os Os13 1 0.25000000 0.25000000 0.25000000 1.0
Os Os14 1 0.25000000 0.75000000 0.25000000 1.0
Os Os15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.4619772418716566,
1.7408808028544003,
4.264269670000001
],
[
0,
0,
0
],
[
1.230988620935828,
0.8704404014272004,
2.132134835
],
[
3.692965862807484,
2.611321204281601,
6.3964045050000005
]
] |
[
[
3.6929658628074846,
0,
2.1321348350000005
],
[
1.2309886209358272,
3.4817616057088014,
2.132134835000001
],
[
0,
0,
4.264269669999999
]
] |
[
13,
23,
76,
76
] |
[
1,
1,
1
] | -0.473442
| 0
| 0
| 225
| 225
|
[
"Al",
"V",
"Os"
] |
mp-1223757
|
mp-1223757
|
In2Bi
|
# generated using pymatgen
data_In2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57291751
_cell_length_b 5.57291751
_cell_length_c 3.35587500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999423
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Bi
_chemical_formula_sum 'In2 Bi1'
_cell_volume 90.26131633
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.50000000 1
In In1 1 0.33333300 0.66666700 0.00000000 1
Bi Bi2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_In2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57291751
_cell_length_b 5.57291751
_cell_length_c 3.35587500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Bi
_chemical_formula_sum 'In2 Bi1'
_cell_volume 90.26131095
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.00000000 0.50000000 1.0
In In1 1 0.33333333 0.66666667 0.00000000 1.0
Bi Bi2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
1.6779375,
0,
1.0274403942721561e-16
],
[
1.2318517844738077e-15,
3.21752561164454,
-3.240225086311891e-7
],
[
1.6779375000000003,
1.608762805822271,
2.7864585929887453
]
] |
[
[
3.355875,
0,
2.0548807885443122e-16
],
[
1.8477776767107114e-15,
4.82628841746681,
-2.786459241033763
],
[
0,
0,
5.57291751
]
] |
[
49,
49,
83
] |
[
1,
1,
1
] | 0.046484
| 0
| 0.04726
| 187
| 187
|
[
"Bi",
"In"
] |
mp-1071694
|
mp-1071694
|
TmZnGa
|
# generated using pymatgen
data_TmZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40313272
_cell_length_b 4.40313272
_cell_length_c 7.02178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001082
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZnGa
_chemical_formula_sum 'Tm2 Zn2 Ga2'
_cell_volume 117.89672098
_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 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Zn Zn2 1 0.33333300 0.66666700 0.75000000 1
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1
Ga Ga4 1 0.33333300 0.66666700 0.25000000 1
Ga Ga5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_TmZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40313272
_cell_length_b 4.40313272
_cell_length_c 7.02178600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmZnGa
_chemical_formula_sum 'Tm2 Zn2 Ga2'
_cell_volume 117.89673382
_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 0.50000000 1.0
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn3 1 0.66666667 0.33333333 0.25000000 1.0
Ga Ga4 1 0.33333333 0.66666667 0.25000000 1.0
Ga Ga5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.510893
],
[
0,
0,
0
],
[
2.2015659999464874,
1.271074999877148,
1.7554465000000008
],
[
-1.443579700212229e-15,
2.5421499997542965,
5.2663395
],
[
2.2015659999464874,
1.271074999877148,
5.266339500000001
],
[
-1.443579700212229e-15,
2.5421499997542965,
1.7554465000000006
]
] |
[
[
4.403131999892976,
0,
1.2473057808436097e-15
],
[
-2.2015659999464883,
3.8132249996314433,
2.6961411958844895e-16
],
[
0,
0,
7.021786
]
] |
[
69,
69,
30,
30,
31,
31
] |
[
1,
1,
1
] | -0.5523
| 0
| 0
| 194
| 194
|
[
"Ga",
"Tm",
"Zn"
] |
mp-979176
|
mp-979176
|
Tm2AgHg
|
# generated using pymatgen
data_Tm2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14138048
_cell_length_b 5.14138048
_cell_length_c 5.14138048
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgHg
_chemical_formula_sum 'Tm2 Ag1 Hg1'
_cell_volume 96.10018738
_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 0.25000000 0.25000000 0.25000000 1
Tm Tm1 1 0.75000000 0.75000000 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm2AgHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27101000
_cell_length_b 7.27101000
_cell_length_c 7.27101000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm2AgHg
_chemical_formula_sum 'Tm8 Ag4 Hg4'
_cell_volume 384.40075019
_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 0.75000000 0.25000000 0.75000000 1.0
Tm Tm1 1 0.75000000 0.25000000 0.25000000 1.0
Tm Tm2 1 0.75000000 0.75000000 0.25000000 1.0
Tm Tm3 1 0.75000000 0.75000000 0.75000000 1.0
Tm Tm4 1 0.25000000 0.25000000 0.25000000 1.0
Tm Tm5 1 0.25000000 0.25000000 0.75000000 1.0
Tm Tm6 1 0.25000000 0.75000000 0.75000000 1.0
Tm Tm7 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.452566106201432,
3.148439687376412,
7.712070719999998
],
[
1.4841887020671436,
1.0494798957921367,
2.570690239999999
],
[
2.968377404134287,
2.098959791584274,
5.141380479999999
],
[
0,
0,
0
]
] |
[
[
4.452566106201431,
0,
2.5706902399999993
],
[
1.4841887020671447,
4.1979195831685505,
2.5706902399999993
],
[
0,
0,
5.14138048
]
] |
[
69,
69,
47,
80
] |
[
1,
1,
1
] | -0.414696
| 0
| 0.002018
| 225
| 225
|
[
"Tm",
"Ag",
"Hg"
] |
mp-1187110
|
mp-1187110
|
Sr3Ca
|
# generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22150450
_cell_length_b 7.22150450
_cell_length_c 7.22150450
_cell_angle_alpha 131.63945382
_cell_angle_beta 131.63945382
_cell_angle_gamma 70.79906994
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca
_chemical_formula_sum 'Sr3 Ca1'
_cell_volume 206.02037308
_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 0.25000000 0.50000000 1
Sr Sr1 1 0.25000000 0.75000000 0.50000000 1
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91598600
_cell_length_b 5.91598600
_cell_length_c 11.77296600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Ca
_chemical_formula_sum 'Sr6 Ca2'
_cell_volume 412.04074559
_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 0.50000000 0.00000000 0.75000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.75000000 1.0
Sr Sr2 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr4 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr5 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca6 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.775682114319499,
1.3215273347255012,
1.1875113359581433
],
[
0.533197392701314,
3.9645820041765036,
1.1875113364956076
],
[
2.1544397535104065,
2.6430546694510024,
-2.423240913773125
],
[
0,
0,
0
]
] |
[
[
5.396924475128592,
0,
-2.4232409143105897
],
[
-1.0880449681077786,
5.286109338902005,
-2.4232409132356603
],
[
0,
0,
7.221504500000001
]
] |
[
38,
38,
38,
20
] |
[
1,
1,
1
] | 0.012261
| 0
| 0.012261
| 139
| 139
|
[
"Ca",
"Sr"
] |
mp-10010
|
mp-10010
|
Al(CoSi)2
|
# generated using pymatgen
data_Al(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93035141
_cell_length_b 3.93035141
_cell_length_c 4.63125200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999012
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(CoSi)2
_chemical_formula_sum 'Al1 Co2 Si2'
_cell_volume 61.95720998
_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 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.66666700 0.33333300 0.16270000 1
Co Co2 1 0.33333300 0.66666700 0.83730000 1
Si Si3 1 0.33333300 0.66666700 0.34785900 1
Si Si4 1 0.66666700 0.33333300 0.65214100 1
|
# generated using pymatgen
data_Al(CoSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93035141
_cell_length_b 3.93035141
_cell_length_c 4.63125200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al(CoSi)2
_chemical_formula_sum 'Al1 Co2 Si2'
_cell_volume 61.95720372
_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 0.00000000 0.00000000 0.00000000 1.0
Co Co1 1 0.66666667 0.33333333 0.16270000 1.0
Co Co2 1 0.33333333 0.66666667 0.83730000 1.0
Si Si3 1 0.33333333 0.66666667 0.34785900 1.0
Si Si4 1 0.66666667 0.33333333 0.65214100 1.0
|
[
[
0,
0,
0
],
[
8.090085636176171e-16,
2.26918933161598,
3.8777472996
],
[
1.9651759984717618,
1.13459466580799,
0.7535047004000006
],
[
1.9651759984717618,
1.13459466580799,
3.0202293105320006
],
[
8.090085636176171e-16,
2.26918933161598,
1.6110226894680002
]
] |
[
[
3.9303519969435228,
0,
1.113378106006597e-15
],
[
-1.9651759984717607,
3.4037839974239703,
2.406646136890393e-16
],
[
0,
0,
4.631252
]
] |
[
13,
27,
27,
14,
14
] |
[
1,
1,
1
] | -0.510519
| 0
| 0
| 164
| 164
|
[
"Al",
"Co",
"Si"
] |
mp-1103148
|
mp-1103148
|
ZrCoGe
|
# generated using pymatgen
data_ZrCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93974400
_cell_length_b 6.56896600
_cell_length_c 7.25912500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoGe
_chemical_formula_sum 'Zr4 Co4 Ge4'
_cell_volume 187.86647719
_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 0.25000000 0.00936300 0.80099200 1
Zr Zr1 1 0.25000000 0.50936300 0.69900800 1
Zr Zr2 1 0.75000000 0.99063700 0.19900800 1
Zr Zr3 1 0.75000000 0.49063700 0.30099200 1
Co Co4 1 0.25000000 0.14119800 0.43121400 1
Co Co5 1 0.25000000 0.64119800 0.06878600 1
Co Co6 1 0.75000000 0.85880200 0.56878600 1
Co Co7 1 0.75000000 0.35880200 0.93121400 1
Ge Ge8 1 0.25000000 0.77406700 0.39479100 1
Ge Ge9 1 0.25000000 0.27406700 0.10520900 1
Ge Ge10 1 0.75000000 0.22593300 0.60520900 1
Ge Ge11 1 0.75000000 0.72593300 0.89479100 1
|
# generated using pymatgen
data_ZrCoGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93974400
_cell_length_b 6.56896600
_cell_length_c 7.25912500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCoGe
_chemical_formula_sum 'Zr4 Co4 Ge4'
_cell_volume 187.86647719
_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 0.25000000 0.00936300 0.19900800 1.0
Zr Zr1 1 0.25000000 0.50936300 0.30099200 1.0
Zr Zr2 1 0.75000000 0.99063700 0.80099200 1.0
Zr Zr3 1 0.75000000 0.49063700 0.69900800 1.0
Co Co4 1 0.25000000 0.14119800 0.56878600 1.0
Co Co5 1 0.25000000 0.64119800 0.93121400 1.0
Co Co6 1 0.75000000 0.85880200 0.43121400 1.0
Co Co7 1 0.75000000 0.35880200 0.06878600 1.0
Ge Ge8 1 0.25000000 0.77406700 0.60520900 1.0
Ge Ge9 1 0.25000000 0.27406700 0.89479100 1.0
Ge Ge10 1 0.75000000 0.22593300 0.39479100 1.0
Ge Ge11 1 0.75000000 0.72593300 0.10520900 1.0
|
[
[
0.984936,
0.061505228658,
5.814501052000001
],
[
0.9849359999999998,
3.345988228658,
5.074186448
],
[
2.9548079999999994,
6.507460771341999,
1.4446239480000005
],
[
2.954808,
3.222977771342,
2.184938552
],
[
0.9849359999999999,
0.9275248612679999,
3.13023632775
],
[
0.9849359999999998,
4.212007861268,
0.4993261722500003
],
[
2.9548079999999994,
5.641441138732,
4.1288886722500004
],
[
2.954808,
2.3569581387319998,
6.75979882775
],
[
0.9849359999999997,
5.084819804722,
2.8658372178750002
],
[
0.9849359999999999,
1.8003368047219999,
0.7637252821250001
],
[
2.954808,
1.484146195278,
4.393287782125
],
[
2.9548079999999994,
4.768629195278,
6.495399717875
]
] |
[
[
3.939744,
0,
2.412397439529995e-16
],
[
-4.022331592803896e-16,
6.568966,
4.022331592803896e-16
],
[
0,
0,
7.259125
]
] |
[
40,
40,
40,
40,
27,
27,
27,
27,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.70563
| 0
| 0
| 62
| 62
|
[
"Co",
"Ge",
"Zr"
] |
mp-1179025
|
mp-1179025
|
Ti3(BiO3)4
|
# generated using pymatgen
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.86469438
_cell_length_b 3.86469438
_cell_length_c 16.97887473
_cell_angle_alpha 84.22256089
_cell_angle_beta 84.22256089
_cell_angle_gamma 88.83345503
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3(BiO3)4
_chemical_formula_sum 'Ti3 Bi4 O12'
_cell_volume 251.01098852
_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 0.36472200 0.36472200 0.25703500 1
Ti Ti1 1 0.63527800 0.63527800 0.74296500 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Bi Bi3 1 0.86044400 0.86044400 0.13246100 1
Bi Bi4 1 0.22224400 0.22224400 0.57650600 1
Bi Bi5 1 0.77775600 0.77775600 0.42349400 1
Bi Bi6 1 0.13955600 0.13955600 0.86753900 1
O O7 1 0.46500800 0.46500800 0.11847700 1
O O8 1 0.53499200 0.53499200 0.88152300 1
O O9 1 0.58914100 0.10669100 0.76737900 1
O O10 1 0.24973300 0.75026700 0.50000000 1
O O11 1 0.41085900 0.89330900 0.23262100 1
O O12 1 0.75026700 0.24973300 0.50000000 1
O O13 1 0.10669100 0.58914100 0.76737900 1
O O14 1 0.00000000 0.50000000 0.00000000 1
O O15 1 0.67707500 0.67707500 0.63673200 1
O O16 1 0.32292500 0.32292500 0.36326800 1
O O17 1 0.89330900 0.41085900 0.23262100 1
O O18 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ti3(BiO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52085801
_cell_length_b 5.40958201
_cell_length_c 16.97887473
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.10188369
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3(BiO3)4
_chemical_formula_sum 'Ti6 Bi8 O24'
_cell_volume 502.02197825
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.86472200 0.50000000 0.74296500 1.0
Ti Ti1 1 0.13527800 0.50000000 0.25703500 1.0
Ti Ti2 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.36472200 0.00000000 0.74296500 1.0
Ti Ti4 1 0.63527800 0.00000000 0.25703500 1.0
Ti Ti5 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi6 1 0.36044400 0.50000000 0.86753900 1.0
Bi Bi7 1 0.72224400 0.50000000 0.42349400 1.0
Bi Bi8 1 0.27775600 0.50000000 0.57650600 1.0
Bi Bi9 1 0.63955600 0.50000000 0.13246100 1.0
Bi Bi10 1 0.86044400 0.00000000 0.86753900 1.0
Bi Bi11 1 0.22224400 0.00000000 0.42349400 1.0
Bi Bi12 1 0.77775600 0.00000000 0.57650600 1.0
Bi Bi13 1 0.13955600 0.00000000 0.13246100 1.0
O O14 1 0.96500800 0.50000000 0.88152300 1.0
O O15 1 0.03499200 0.50000000 0.11847700 1.0
O O16 1 0.84791600 0.25877500 0.23262100 1.0
O O17 1 0.00000000 0.75026700 0.50000000 1.0
O O18 1 0.15208400 0.74122500 0.76737900 1.0
O O19 1 0.00000000 0.24973300 0.50000000 1.0
O O20 1 0.84791600 0.74122500 0.23262100 1.0
O O21 1 0.75000000 0.75000000 0.00000000 1.0
O O22 1 0.17707500 0.50000000 0.36326800 1.0
O O23 1 0.82292500 0.50000000 0.63673200 1.0
O O24 1 0.15208400 0.25877500 0.76737900 1.0
O O25 1 0.25000000 0.75000000 0.00000000 1.0
O O26 1 0.46500800 0.00000000 0.88152300 1.0
O O27 1 0.53499200 0.00000000 0.11847700 1.0
O O28 1 0.34791600 0.75877500 0.23262100 1.0
O O29 1 0.50000000 0.25026700 0.50000000 1.0
O O30 1 0.65208400 0.24122500 0.76737900 1.0
O O31 1 0.50000000 0.74973300 0.50000000 1.0
O O32 1 0.34791600 0.24122500 0.23262100 1.0
O O33 1 0.25000000 0.25000000 0.00000000 1.0
O O34 1 0.67707500 0.00000000 0.36326800 1.0
O O35 1 0.32292500 0.00000000 0.63673200 1.0
O O36 1 0.65208400 0.75877500 0.76737900 1.0
O O37 1 0.75000000 0.25000000 0.00000000 1.0
|
[
[
2.4679170242515918,
2.44255383703975,
13.10900384120865
],
[
1.416865738966388,
1.402304377851605,
4.647946278517108
],
[
1.9423913816089897,
1.9224291074456774,
0.3890376948628786
],
[
0.5421447433036485,
0.5365730330373784,
14.83842109347804
],
[
3.0214131027893627,
2.9903615457810404,
7.795604377718167
],
[
0.8633696604286171,
0.8544966691103146,
9.961345742007591
],
[
3.342638019914331,
3.308285181853977,
2.9185290262477204
],
[
2.0783277000595137,
2.0569683861011563,
15.383532697513955
],
[
1.8064550631584662,
1.787889828790199,
2.3734174222118076
],
[
3.4511487843867696,
1.579694601312047,
4.45701333100126
],
[
0.9900393603462451,
2.8846702383118923,
8.878475059862879
],
[
0.4336339788312099,
2.265163613579308,
13.299936788724498
],
[
2.8947434028717343,
0.9601879765794626,
8.878475059862879
],
[
1.6152605823536967,
3.4346464470863816,
4.45701333100126
],
[
1.9622510779927813,
3.844858214891355,
0.5835565422943179
],
[
1.2544934738121665,
1.241600839043791,
6.419141860644832
],
[
2.6302892894058134,
2.6032573758475643,
11.33780825908093
],
[
2.2695221808642834,
0.4102117678049735,
13.299936788724498
],
[
0.019859696383791644,
1.9224291074456774,
0.1945188474314393
]
] |
[
[
3.8450633704503963,
0,
0.3890376948628786
],
[
0.03971939276758329,
3.844858214891355,
0.3890376948628786
],
[
0,
0,
16.97887473
]
] |
[
22,
22,
22,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.509957
| 1.553
| 0.040116
| 12
| 12
|
[
"Bi",
"O",
"Ti"
] |
mp-1106326
|
mp-1106326
|
Er2Si4Mo3
|
# generated using pymatgen
data_Er2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90664700
_cell_length_b 6.71833200
_cell_length_c 6.84227448
_cell_angle_alpha 71.02963649
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si4Mo3
_chemical_formula_sum 'Er4 Si8 Mo6'
_cell_volume 300.24553901
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.66954600 0.43911700 0.19070100 1
Er Er1 1 0.16954600 0.06088300 0.80929900 1
Er Er2 1 0.33045400 0.56088300 0.80929900 1
Er Er3 1 0.83045400 0.93911700 0.19070100 1
Si Si4 1 0.45644100 0.13242700 0.09004600 1
Si Si5 1 0.95644100 0.36757300 0.90995400 1
Si Si6 1 0.54355900 0.86757300 0.90995400 1
Si Si7 1 0.04355900 0.63242700 0.09004600 1
Si Si8 1 0.86821300 0.12915100 0.50387100 1
Si Si9 1 0.36821300 0.37084900 0.49612900 1
Si Si10 1 0.13178700 0.87084900 0.49612900 1
Si Si11 1 0.63178700 0.62915100 0.50387100 1
Mo Mo12 1 0.50000000 0.00000000 0.50000000 1
Mo Mo13 1 0.00000000 0.50000000 0.50000000 1
Mo Mo14 1 0.16251400 0.25032500 0.24808300 1
Mo Mo15 1 0.66251400 0.24967500 0.75191700 1
Mo Mo16 1 0.83748600 0.74967500 0.75191700 1
Mo Mo17 1 0.33748600 0.75032500 0.24808300 1
|
# generated using pymatgen
data_Er2Si4Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.71833200
_cell_length_b 6.90664700
_cell_length_c 6.84227448
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.97036351
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si4Mo3
_chemical_formula_sum 'Er4 Si8 Mo6'
_cell_volume 300.24553921
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.56088300 0.66954600 0.19070100 1.0
Er Er1 1 0.93911700 0.16954600 0.80929900 1.0
Er Er2 1 0.43911700 0.33045400 0.80929900 1.0
Er Er3 1 0.06088300 0.83045400 0.19070100 1.0
Si Si4 1 0.86757300 0.45644100 0.09004600 1.0
Si Si5 1 0.63242700 0.95644100 0.90995400 1.0
Si Si6 1 0.13242700 0.54355900 0.90995400 1.0
Si Si7 1 0.36757300 0.04355900 0.09004600 1.0
Si Si8 1 0.87084900 0.86821300 0.50387100 1.0
Si Si9 1 0.62915100 0.36821300 0.49612900 1.0
Si Si10 1 0.12915100 0.13178700 0.49612900 1.0
Si Si11 1 0.37084900 0.63178700 0.50387100 1.0
Mo Mo12 1 0.00000000 0.50000000 0.50000000 1.0
Mo Mo13 1 0.50000000 0.00000000 0.50000000 1.0
Mo Mo14 1 0.74967500 0.16251400 0.24808300 1.0
Mo Mo15 1 0.75032500 0.66251400 0.75191700 1.0
Mo Mo16 1 0.25032500 0.83748600 0.75191700 1.0
Mo Mo17 1 0.24967500 0.33748600 0.24808300 1.0
|
[
[
3.3440257866400875,
1.2339592357529148,
2.2823291277380005
],
[
4.509192212122831,
5.236689768462662,
5.735652627738001
],
[
1.1500262121228295,
5.2366897684626625,
4.624317872262
],
[
-0.015140213359913364,
1.2339592357529146,
1.170994372262
],
[
5.628355931244606,
0.5826560602335958,
3.754170136673
],
[
2.224862067518312,
5.887992943981981,
0.30084663667300077
],
[
-1.134303932481689,
5.887992943981981,
3.1524768633270006
],
[
2.2691899312446058,
0.582656060233596,
6.605800363327001
],
[
4.72990251536467,
3.260372384403107,
0.9102062881890005
],
[
3.1233154833982484,
3.2102766198124697,
4.363529788189
],
[
-0.23585051660175235,
3.21027661981247,
5.996440711811001
],
[
1.3707365153646702,
3.260372384403107,
2.543117211811001
],
[
-1.112140000618541,
3.235324502107788,
3.4533235
],
[
2.247025999381459,
3.235324502107788,
6.906647
],
[
4.484759486553101,
1.605258016912813,
5.784220169442
],
[
3.3684585122098163,
4.865390987302764,
2.3308966694419997
],
[
0.009292512209817179,
4.865390987302764,
1.122426830558
],
[
1.1255934865531008,
1.605258016912813,
4.575750330558001
]
] |
[
[
6.718332,
0,
4.113791889704618e-16
],
[
-2.2242800012370822,
6.470649004215577,
4.189684770409811e-16
],
[
0,
0,
6.906647
]
] |
[
68,
68,
68,
68,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42
] |
[
1,
1,
1
] | -0.656112
| 0
| 0
| 14
| 14
|
[
"Er",
"Mo",
"Si"
] |
mp-13926
|
mp-13926
|
Rb2NaYF6
|
# generated using pymatgen
data_Rb2NaYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38294543
_cell_length_b 6.38294543
_cell_length_c 6.38294543
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaYF6
_chemical_formula_sum 'Rb2 Na1 Y1 F6'
_cell_volume 183.88588634
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Y Y3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75750400 0.24249600 0.24249600 1
F F5 1 0.24249600 0.24249600 0.75750400 1
F F6 1 0.24249600 0.75750400 0.75750400 1
F F7 1 0.24249600 0.75750400 0.24249600 1
F F8 1 0.75750400 0.24249600 0.75750400 1
F F9 1 0.75750400 0.75750400 0.24249600 1
|
# generated using pymatgen
data_Rb2NaYF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02684799
_cell_length_b 9.02684799
_cell_length_c 9.02684799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2NaYF6
_chemical_formula_sum 'Rb8 Na4 Y4 F24'
_cell_volume 735.54354414
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
Y Y12 1 0.00000000 0.00000000 0.00000000 1.0
Y Y13 1 0.00000000 0.50000000 0.50000000 1.0
Y Y14 1 0.50000000 0.00000000 0.50000000 1.0
Y Y15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24249600 0.00000000 1.0
F F17 1 0.74249600 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75750400 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74249600 1.0
F F20 1 0.00000000 0.50000000 0.25750400 1.0
F F21 1 0.75750400 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74249600 0.50000000 1.0
F F23 1 0.74249600 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25750400 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24249600 1.0
F F26 1 0.00000000 0.00000000 0.75750400 1.0
F F27 1 0.75750400 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24249600 0.50000000 1.0
F F29 1 0.24249600 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75750400 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24249600 1.0
F F32 1 0.50000000 0.50000000 0.75750400 1.0
F F33 1 0.25750400 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74249600 0.00000000 1.0
F F35 1 0.24249600 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25750400 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74249600 1.0
F F38 1 0.50000000 0.00000000 0.25750400 1.0
F F39 1 0.25750400 0.50000000 0.00000000 1.0
|
[
[
1.842597631116594,
1.3029132799608147,
3.191472715
],
[
5.527792893349787,
3.9087398398824407,
9.574418145000001
],
[
3.685195262233192,
2.6058265599216277,
6.382945430000001
],
[
0,
0,
0
],
[
2.7362427414270947,
3.9478480848937454,
4.739311449993282
],
[
1.7872902206209995,
1.2638050349495107,
6.38294543
],
[
4.634147783039288,
1.26380503494951,
8.02657941000672
],
[
2.7362427414270947,
3.9478480848937454,
8.026579410006722
],
[
4.634147783039286,
1.2638050349495111,
4.739311449993281
],
[
5.5831003038453835,
3.9478480848937463,
6.382945430000002
]
] |
[
[
5.527792893349789,
0,
3.1914727149999997
],
[
1.8425976311165948,
5.2116531198432545,
3.191472715000001
],
[
0,
0,
6.38294543
]
] |
[
37,
37,
11,
39,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.576553
| 6.4477
| 0
| 225
| 225
|
[
"F",
"Na",
"Rb",
"Y"
] |
mp-754578
|
mp-754578
|
TmGaO3
|
# generated using pymatgen
data_TmGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24091300
_cell_length_b 5.57066000
_cell_length_c 7.59972500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaO3
_chemical_formula_sum 'Tm4 Ga4 O12'
_cell_volume 221.87658882
_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 0.02182200 0.07137700 0.75000000 1
Tm Tm1 1 0.47817800 0.57137700 0.75000000 1
Tm Tm2 1 0.52182200 0.42862300 0.25000000 1
Tm Tm3 1 0.97817800 0.92862300 0.25000000 1
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1
Ga Ga7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.12080900 0.54561100 0.25000000 1
O O9 1 0.19159700 0.80565800 0.56152200 1
O O10 1 0.19159700 0.80565800 0.93847800 1
O O11 1 0.30840300 0.30565800 0.93847800 1
O O12 1 0.30840300 0.30565800 0.56152200 1
O O13 1 0.37919100 0.04561100 0.25000000 1
O O14 1 0.62080900 0.95438900 0.75000000 1
O O15 1 0.69159700 0.69434200 0.06152200 1
O O16 1 0.69159700 0.69434200 0.43847800 1
O O17 1 0.80840300 0.19434200 0.43847800 1
O O18 1 0.80840300 0.19434200 0.06152200 1
O O19 1 0.87919100 0.45438900 0.75000000 1
|
# generated using pymatgen
data_TmGaO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24091300
_cell_length_b 5.57066000
_cell_length_c 7.59972500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGaO3
_chemical_formula_sum 'Tm4 Ga4 O12'
_cell_volume 221.87658882
_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 0.02182200 0.07137700 0.75000000 1.0
Tm Tm1 1 0.47817800 0.57137700 0.75000000 1.0
Tm Tm2 1 0.52182200 0.42862300 0.25000000 1.0
Tm Tm3 1 0.97817800 0.92862300 0.25000000 1.0
Ga Ga4 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga7 1 0.00000000 0.50000000 0.00000000 1.0
O O8 1 0.12080900 0.54561100 0.25000000 1.0
O O9 1 0.19159700 0.80565800 0.56152200 1.0
O O10 1 0.19159700 0.80565800 0.93847800 1.0
O O11 1 0.30840300 0.30565800 0.93847800 1.0
O O12 1 0.30840300 0.30565800 0.56152200 1.0
O O13 1 0.37919100 0.04561100 0.25000000 1.0
O O14 1 0.62080900 0.95438900 0.75000000 1.0
O O15 1 0.69159700 0.69434200 0.06152200 1.0
O O16 1 0.69159700 0.69434200 0.43847800 1.0
O O17 1 0.80840300 0.19434200 0.43847800 1.0
O O18 1 0.80840300 0.19434200 0.06152200 1.0
O O19 1 0.87919100 0.45438900 0.75000000 1.0
|
[
[
0.11436720348599998,
0.39761699882,
5.69979375
],
[
2.506089296514,
3.1829469988200003,
5.69979375
],
[
2.734823703486,
2.38771300118,
1.8999312500000003
],
[
5.126545796514,
5.17304300118,
1.8999312500000007
],
[
-1.7055227345345487e-16,
2.78533,
3.7998625
],
[
2.6204565,
0,
3.7998625
],
[
2.6204565,
0,
1.604566832514938e-16
],
[
-1.7055227345345487e-16,
2.78533,
1.7055227345345487e-16
],
[
0.6331494586169998,
3.03941337326,
1.8999312500000003
],
[
1.0041432080609998,
4.48804679428,
4.26741278145
],
[
1.0041432080609998,
4.48804679428,
7.132174718550001
],
[
1.616313291939,
1.70271679428,
7.132174718550001
],
[
1.616313291939,
1.70271679428,
4.26741278145
],
[
1.987307041383,
0.25408337326,
1.8999312500000003
],
[
3.253605958617,
5.316576626740001,
5.69979375
],
[
3.6245997080609995,
3.86794320572,
0.4675502814500005
],
[
3.6245997080609995,
3.86794320572,
3.3323122185500003
],
[
4.2367697919389995,
1.08261320572,
3.3323122185500003
],
[
4.2367697919389995,
1.08261320572,
0.4675502814500003
],
[
4.607763541383,
2.5312466267400002,
5.69979375
]
] |
[
[
5.240913,
0,
3.209133665029876e-16
],
[
-3.4110454690690975e-16,
5.57066,
3.4110454690690975e-16
],
[
0,
0,
7.599725
]
] |
[
69,
69,
69,
69,
31,
31,
31,
31,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.160257
| 3.6067
| 0.050875
| 62
| 62
|
[
"Ga",
"O",
"Tm"
] |
mp-30950
|
mp-30950
|
Sr3GeO
|
# generated using pymatgen
data_Sr3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19562300
_cell_length_b 7.20463300
_cell_length_c 10.18439800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GeO
_chemical_formula_sum 'Sr12 Ge4 O4'
_cell_volume 527.97775768
_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 0.22211400 0.77749300 0.96854400 1
Sr Sr1 1 0.27788600 0.27749300 0.53145600 1
Sr Sr2 1 0.72211400 0.72250700 0.03145600 1
Sr Sr3 1 0.77788600 0.22250700 0.46854400 1
Sr Sr4 1 0.22211400 0.77749300 0.53145600 1
Sr Sr5 1 0.27788600 0.27749300 0.96854400 1
Sr Sr6 1 0.72211400 0.72250700 0.46854400 1
Sr Sr7 1 0.77788600 0.22250700 0.03145600 1
Sr Sr8 1 0.93930300 0.49136200 0.75000000 1
Sr Sr9 1 0.56069700 0.99136200 0.75000000 1
Sr Sr10 1 0.43930300 0.00863800 0.25000000 1
Sr Sr11 1 0.06069700 0.50863800 0.25000000 1
Ge Ge12 1 0.00507200 0.02076900 0.75000000 1
Ge Ge13 1 0.49492800 0.52076900 0.75000000 1
Ge Ge14 1 0.50507200 0.47923100 0.25000000 1
Ge Ge15 1 0.99492800 0.97923100 0.25000000 1
O O16 1 0.50000000 0.00000000 0.50000000 1
O O17 1 0.00000000 0.50000000 0.00000000 1
O O18 1 0.00000000 0.50000000 0.50000000 1
O O19 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19562300
_cell_length_b 7.20463300
_cell_length_c 10.18439800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3GeO
_chemical_formula_sum 'Sr12 Ge4 O4'
_cell_volume 527.97775768
_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 0.22211400 0.77749300 0.96854400 1.0
Sr Sr1 1 0.27788600 0.27749300 0.53145600 1.0
Sr Sr2 1 0.72211400 0.72250700 0.03145600 1.0
Sr Sr3 1 0.77788600 0.22250700 0.46854400 1.0
Sr Sr4 1 0.22211400 0.77749300 0.53145600 1.0
Sr Sr5 1 0.27788600 0.27749300 0.96854400 1.0
Sr Sr6 1 0.72211400 0.72250700 0.46854400 1.0
Sr Sr7 1 0.77788600 0.22250700 0.03145600 1.0
Sr Sr8 1 0.93930300 0.49136200 0.75000000 1.0
Sr Sr9 1 0.56069700 0.99136200 0.75000000 1.0
Sr Sr10 1 0.43930300 0.00863800 0.25000000 1.0
Sr Sr11 1 0.06069700 0.50863800 0.25000000 1.0
Ge Ge12 1 0.00507200 0.02076900 0.75000000 1.0
Ge Ge13 1 0.49492800 0.52076900 0.75000000 1.0
Ge Ge14 1 0.50507200 0.47923100 0.25000000 1.0
Ge Ge15 1 0.99492800 0.97923100 0.25000000 1.0
O O16 1 0.50000000 0.00000000 0.50000000 1.0
O O17 1 0.00000000 0.50000000 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.50000000 1.0
O O19 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.5982486070219997,
5.601551725069,
9.864037576512
],
[
1.999562892978,
1.999235225069,
5.412559423488
],
[
5.196060107022,
5.205397774931,
0.3203604234880006
],
[
5.597374392978,
1.6030812749310002,
4.771838576512001
],
[
1.5982486070219997,
5.601551725069,
5.412559423488001
],
[
1.999562892978,
1.999235225069,
9.864037576512
],
[
5.196060107022,
5.205397774931,
4.771838576512001
],
[
5.597374392978,
1.6030812749310002,
0.3203604234880004
],
[
6.758870270769,
3.5400828801460005,
7.6382985
],
[
4.034564229231,
7.142399380146,
7.6382985
],
[
3.1610587707690003,
0.062233619854,
2.5460995
],
[
0.4367527292309998,
3.6645501198540003,
2.5460995000000004
],
[
0.03649619985599999,
0.149633022777,
7.6382985
],
[
3.5613153001439994,
3.7519495227770006,
7.6382985
],
[
3.634307699856,
3.452683477223,
2.5460995000000004
],
[
7.1591268001440005,
7.054999977223,
2.546099500000001
],
[
3.5978115,
0,
5.092199
],
[
-2.2057826856203483e-16,
3.6023165,
2.2057826856203483e-16
],
[
-2.2057826856203483e-16,
3.6023165,
5.092199
],
[
3.5978115,
0,
2.203024168705269e-16
]
] |
[
[
7.195623,
0,
4.406048337410538e-16
],
[
-4.4115653712406965e-16,
7.204633,
4.4115653712406965e-16
],
[
0,
0,
10.184398
]
] |
[
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
38,
32,
32,
32,
32,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.56078
| 0.5773
| 0
| 62
| 62
|
[
"Ge",
"O",
"Sr"
] |
mp-1216653
|
mp-1216653
|
UNbC2
|
# generated using pymatgen
data_UNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91100578
_cell_length_b 5.91100578
_cell_length_c 5.91100658
_cell_angle_alpha 32.21161812
_cell_angle_beta 32.21161812
_cell_angle_gamma 32.21161194
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNbC2
_chemical_formula_sum 'U1 Nb1 C2'
_cell_volume 52.15741920
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Nb Nb1 1 0.50000000 0.50000000 0.50000000 1
C C2 1 0.24352800 0.24352800 0.24352800 1
C C3 1 0.75647200 0.75647200 0.75647200 1
|
# generated using pymatgen
data_UNbC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.27956842
_cell_length_b 3.27956842
_cell_length_c 16.79860776
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UNbC2
_chemical_formula_sum 'U3 Nb3 C6'
_cell_volume 156.47224431
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.66666667 0.33333333 0.33333333 1.0
U U2 1 0.33333333 0.66666667 0.66666667 1.0
Nb Nb3 1 0.66666667 0.33333333 0.83333333 1.0
Nb Nb4 1 0.33333333 0.66666667 0.16666667 1.0
Nb Nb5 1 1.00000000 1.00000000 0.50000000 1.0
C C6 1 0.33333333 0.66666667 0.91019467 1.0
C C7 1 0.00000000 0.00000000 0.75647200 1.0
C C8 1 0.00000000 0.00000000 0.24352800 1.0
C C9 1 0.66666667 0.33333333 0.08980533 1.0
C C10 1 0.66666667 0.33333333 0.57686133 1.0
C C11 1 0.33333333 0.66666667 0.42313867 1.0
|
[
[
0,
0,
0
],
[
2.297462550713116,
1.400222571616714,
3.865295982849673
],
[
1.1189929201001274,
0.6819868048413504,
2.0356397385658695
],
[
3.4759321813261046,
2.1184583383920783,
5.694952227133475
]
] |
[
[
3.150848931029244,
0,
0.9097926928496731
],
[
1.4440761703969882,
2.8004451432334285,
0.9097926928496731
],
[
0,
0,
5.91100658
]
] |
[
92,
41,
6,
6
] |
[
1,
1,
1
] | -0.412
| 0
| 0
| 166
| 166
|
[
"C",
"Nb",
"U"
] |
mp-630862
|
mp-630862
|
Yb2Pt2Pb
|
# generated using pymatgen
data_Yb2Pt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72471600
_cell_length_b 7.72471600
_cell_length_c 7.52375500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Pt2Pb
_chemical_formula_sum 'Yb8 Pt8 Pb4'
_cell_volume 448.95176985
_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 0.67471400 0.67471400 0.00000000 1
Yb Yb1 1 0.34333600 0.34333600 0.50000000 1
Yb Yb2 1 0.82528600 0.17471400 0.50000000 1
Yb Yb3 1 0.65666400 0.65666400 0.50000000 1
Yb Yb4 1 0.32528600 0.32528600 0.00000000 1
Yb Yb5 1 0.17471400 0.82528600 0.50000000 1
Yb Yb6 1 0.84333600 0.15666400 0.00000000 1
Yb Yb7 1 0.15666400 0.84333600 0.00000000 1
Pt Pt8 1 0.86862300 0.86862300 0.73286600 1
Pt Pt9 1 0.13137700 0.13137700 0.73286600 1
Pt Pt10 1 0.63137700 0.36862300 0.76713400 1
Pt Pt11 1 0.63137700 0.36862300 0.23286600 1
Pt Pt12 1 0.36862300 0.63137700 0.23286600 1
Pt Pt13 1 0.13137700 0.13137700 0.26713400 1
Pt Pt14 1 0.86862300 0.86862300 0.26713400 1
Pt Pt15 1 0.36862300 0.63137700 0.76713400 1
Pb Pb16 1 0.50000000 0.00000000 0.75000000 1
Pb Pb17 1 0.50000000 0.00000000 0.25000000 1
Pb Pb18 1 0.00000000 0.50000000 0.75000000 1
Pb Pb19 1 0.00000000 0.50000000 0.25000000 1
|
# generated using pymatgen
data_Yb2Pt2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72471600
_cell_length_b 7.72471600
_cell_length_c 7.52375500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb2Pt2Pb
_chemical_formula_sum 'Yb8 Pt8 Pb4'
_cell_volume 448.95176985
_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 0.67471400 0.67471400 0.00000000 1.0
Yb Yb1 1 0.34333600 0.34333600 0.50000000 1.0
Yb Yb2 1 0.17471400 0.82528600 0.50000000 1.0
Yb Yb3 1 0.65666400 0.65666400 0.50000000 1.0
Yb Yb4 1 0.32528600 0.32528600 0.00000000 1.0
Yb Yb5 1 0.82528600 0.17471400 0.50000000 1.0
Yb Yb6 1 0.15666400 0.84333600 0.00000000 1.0
Yb Yb7 1 0.84333600 0.15666400 0.00000000 1.0
Pt Pt8 1 0.86862300 0.86862300 0.73286600 1.0
Pt Pt9 1 0.13137700 0.13137700 0.73286600 1.0
Pt Pt10 1 0.36862300 0.63137700 0.76713400 1.0
Pt Pt11 1 0.36862300 0.63137700 0.23286600 1.0
Pt Pt12 1 0.63137700 0.36862300 0.23286600 1.0
Pt Pt13 1 0.13137700 0.13137700 0.26713400 1.0
Pt Pt14 1 0.86862300 0.86862300 0.26713400 1.0
Pt Pt15 1 0.63137700 0.36862300 0.76713400 1.0
Pb Pb16 1 0.00000000 0.50000000 0.75000000 1.0
Pb Pb17 1 0.00000000 0.50000000 0.25000000 1.0
Pb Pb18 1 0.50000000 0.00000000 0.75000000 1.0
Pb Pb19 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
-3.191413657288799e-16,
5.211974031223999,
5.211974031224
],
[
3.7618775,
2.652173092575999,
2.6521730925759996
],
[
3.7618774999999998,
6.375099968775999,
1.3496160312240004
],
[
3.7618774999999998,
5.072542907424,
5.072542907424
],
[
-1.5386107045723734e-16,
2.5127419687759995,
2.512741968776
],
[
3.7618775,
1.3496160312239998,
6.3750999687759995
],
[
7.523755,
6.514531092576,
1.2101849074240005
],
[
7.523755,
1.2101849074239996,
6.514531092576
],
[
5.513904231830002,
6.709865986068,
6.709865986068001
],
[
5.513904231830002,
1.014850013932,
1.0148500139320002
],
[
5.77172826817,
4.877208013932,
2.8475079860680004
],
[
1.7520267318299998,
4.877208013932,
2.8475079860680004
],
[
1.7520267318299998,
2.847507986068,
4.877208013932
],
[
2.00985076817,
1.014850013932,
1.014850013932
],
[
2.0098507681699997,
6.709865986068,
6.709865986068
],
[
5.77172826817,
2.847507986068,
4.877208013932
],
[
5.642816250000001,
3.862358,
5.820240610300173e-16
],
[
1.8809387499999999,
3.862358,
3.516754990720448e-16
],
[
5.642816250000001,
3.4450329878270725e-33,
3.8623580000000004
],
[
1.88093875,
3.4450329878270725e-33,
3.862358
]
] |
[
[
7.523755,
0,
4.606971239159448e-16
],
[
-4.730024361861173e-16,
7.724716,
4.730024361861173e-16
],
[
0,
0,
7.724716
]
] |
[
70,
70,
70,
70,
70,
70,
70,
70,
78,
78,
78,
78,
78,
78,
78,
78,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.894201
| 0
| 0
| 136
| 136
|
[
"Pb",
"Pt",
"Yb"
] |
mp-754632
|
mp-754632
|
Pr(ReO4)2
|
# generated using pymatgen
data_Pr(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27257226
_cell_length_b 6.27257226
_cell_length_c 6.44950600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(ReO4)2
_chemical_formula_sum 'Pr1 Re2 O8'
_cell_volume 219.75988393
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1
Re Re1 1 0.33333300 0.66666700 0.80382200 1
Re Re2 1 0.66666700 0.33333300 0.19617800 1
O O3 1 0.21925600 0.85779400 0.70890800 1
O O4 1 0.14220600 0.36146200 0.70890800 1
O O5 1 0.33333300 0.66666700 0.07286600 1
O O6 1 0.36146200 0.21925600 0.29109200 1
O O7 1 0.63853800 0.78074400 0.70890800 1
O O8 1 0.66666700 0.33333300 0.92713400 1
O O9 1 0.85779400 0.63853800 0.29109200 1
O O10 1 0.78074400 0.14220600 0.29109200 1
|
# generated using pymatgen
data_Pr(ReO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27257226
_cell_length_b 6.27257226
_cell_length_c 6.44950600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(ReO4)2
_chemical_formula_sum 'Pr1 Re2 O8'
_cell_volume 219.75988998
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.50000000 1.0
Re Re1 1 0.33333333 0.66666667 0.80382200 1.0
Re Re2 1 0.66666667 0.33333333 0.19617800 1.0
O O3 1 0.21925600 0.85779400 0.70890800 1.0
O O4 1 0.14220600 0.36146200 0.70890800 1.0
O O5 1 0.33333333 0.66666667 0.07286600 1.0
O O6 1 0.36146200 0.21925600 0.29109200 1.0
O O7 1 0.63853800 0.78074400 0.70890800 1.0
O O8 1 0.66666667 0.33333333 0.92713400 1.0
O O9 1 0.85779400 0.63853800 0.29109200 1.0
O O10 1 0.78074400 0.14220600 0.29109200 1.0
|
[
[
0,
0,
3.224753
],
[
3.136285999636391,
1.810735666499677,
1.265251188068002
],
[
-1.8604588980239528e-15,
3.621471332999354,
5.184254811932002
],
[
2.894635163364406,
3.468670593046112,
1.877399600552002
],
[
4.692925102407921,
1.1910439778821595,
1.877399600552002
],
[
3.136285999636391,
1.810735666499677,
5.979556295804001
],
[
1.3149882664995443,
4.659714570928271,
4.572106399448002
],
[
1.821297733136845,
0.772492428570759,
1.8773996005520008
],
[
-1.8604588980239528e-15,
3.621471332999354,
0.4699497041960015
],
[
-1.5566391027715312,
4.241163021616871,
4.572106399448001
],
[
0.24165083627198294,
1.9635364064529193,
4.572106399448001
]
] |
[
[
6.272571999272784,
0,
1.7768750325088754e-15
],
[
-3.1362859996363937,
5.43220699949903,
3.8408427703147395e-16
],
[
0,
0,
6.449506
]
] |
[
59,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.505869
| 0
| 0
| 147
| 147
|
[
"O",
"Pr",
"Re"
] |
mp-1025122
|
mp-1025122
|
LuCu2
|
# generated using pymatgen
data_LuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34041786
_cell_length_b 5.34041786
_cell_length_c 5.34041786
_cell_angle_alpha 133.41182753
_cell_angle_beta 102.69037422
_cell_angle_gamma 95.34083416
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCu2
_chemical_formula_sum 'Lu2 Cu4'
_cell_volume 101.33704451
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.20790200 0.45790200 0.75000000 1
Lu Lu1 1 0.79209800 0.54209800 0.25000000 1
Cu Cu2 1 0.38522700 0.83572900 0.54949800 1
Cu Cu3 1 0.61477300 0.16427100 0.45050200 1
Cu Cu4 1 0.21376900 0.16427100 0.04949800 1
Cu Cu5 1 0.78623100 0.83572900 0.95050200 1
|
# generated using pymatgen
data_LuCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22374400
_cell_length_b 6.67153800
_cell_length_c 7.19241400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LuCu2
_chemical_formula_sum 'Lu4 Cu8'
_cell_volume 202.67408866
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.75000000 0.45790200 1.0
Lu Lu1 1 0.00000000 0.25000000 0.54209800 1.0
Lu Lu2 1 0.50000000 0.25000000 0.95790200 1.0
Lu Lu3 1 0.50000000 0.75000000 0.04209800 1.0
Cu Cu4 1 0.50000000 0.04949800 0.33572900 1.0
Cu Cu5 1 0.50000000 0.95050200 0.66427100 1.0
Cu Cu6 1 0.00000000 0.04949800 0.16427100 1.0
Cu Cu7 1 0.00000000 0.95050200 0.83572900 1.0
Cu Cu8 1 0.00000000 0.54949800 0.83572900 1.0
Cu Cu9 1 0.00000000 0.45050200 0.16427100 1.0
Cu Cu10 1 0.50000000 0.54949800 0.66427100 1.0
Cu Cu11 1 0.50000000 0.45050200 0.33572900 1.0
|
[
[
2.300486413269749,
1.4287323545702157,
5.337648029613946
],
[
3.373148080005396,
3.4625450748206577,
2.8462476972747086
],
[
4.522802727063788,
3.4912421994988945,
5.516438720509588
],
[
1.1508317662113563,
1.4000352298919787,
2.667457006379066
],
[
2.225538220728811,
4.3298908449873945,
5.511725241032824
],
[
3.448096272546334,
0.5613865844034779,
2.672170485855829
]
] |
[
[
3.8794548084067064,
0,
1.6702825346981642
],
[
1.7941796848684382,
4.891277429390874,
1.1731953317942314
],
[
0,
0,
5.340417860396258
]
] |
[
71,
71,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.294292
| 0
| 0
| 74
| 74
|
[
"Cu",
"Lu"
] |
mp-1094786
|
mp-1094786
|
Sr3Mg
|
# generated using pymatgen
data_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65022000
_cell_length_b 5.65022000
_cell_length_c 5.65022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mg
_chemical_formula_sum 'Sr3 Mg1'
_cell_volume 180.38319467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sr3Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65022000
_cell_length_b 5.65022000
_cell_length_c 5.65022000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Mg
_chemical_formula_sum 'Sr3 Mg1'
_cell_volume 180.38319467
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr2 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
2.82511,
2.82511,
3.459761918739179e-16
],
[
2.82511,
0,
2.82511
],
[
-1.7298809593695894e-16,
2.82511,
2.82511
],
[
0,
0,
0
]
] |
[
[
5.65022,
0,
3.459761918739179e-16
],
[
-3.459761918739179e-16,
5.65022,
3.459761918739179e-16
],
[
0,
0,
5.65022
]
] |
[
38,
38,
38,
12
] |
[
1,
1,
1
] | 0.039728
| 0
| 0.074383
| 221
| 221
|
[
"Mg",
"Sr"
] |
mp-29331
|
mp-29331
|
KH3F4
|
# generated using pymatgen
data_KH3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.97839312
_cell_length_b 5.97839312
_cell_length_c 5.97839259
_cell_angle_alpha 77.44763151
_cell_angle_beta 77.44763151
_cell_angle_gamma 77.44762069
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH3F4
_chemical_formula_sum 'K2 H6 F8'
_cell_volume 200.31158515
_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
K K1 1 0.50000000 0.50000000 0.50000000 1
H H2 1 0.25000000 0.43796700 0.06203300 1
H H3 1 0.06203300 0.25000000 0.43796700 1
H H4 1 0.93796700 0.75000000 0.56203300 1
H H5 1 0.56203300 0.93796700 0.75000000 1
H H6 1 0.43796700 0.06203300 0.25000000 1
H H7 1 0.75000000 0.56203300 0.93796700 1
F F8 1 0.07184500 0.75000000 0.42815500 1
F F9 1 0.57184500 0.92815500 0.25000000 1
F F10 1 0.92815500 0.25000000 0.57184500 1
F F11 1 0.25000000 0.57184500 0.92815500 1
F F12 1 0.25000000 0.25000000 0.25000000 1
F F13 1 0.75000000 0.75000000 0.75000000 1
F F14 1 0.75000000 0.42815500 0.07184500 1
F F15 1 0.42815500 0.07184500 0.75000000 1
|
# generated using pymatgen
data_KH3F4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47977028
_cell_length_b 7.47977028
_cell_length_c 12.40281200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KH3F4
_chemical_formula_sum 'K6 H18 F24'
_cell_volume 600.93474060
_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
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.33333333 0.66666667 0.16666667 1.0
K K2 1 0.66666667 0.33333333 0.33333333 1.0
K K3 1 0.00000000 0.00000000 0.50000000 1.0
K K4 1 0.33333333 0.66666667 0.66666667 1.0
K K5 1 0.66666667 0.33333333 0.83333333 1.0
H H6 1 0.33333333 0.85463367 0.91666667 1.0
H H7 1 0.14536633 0.47869967 0.91666667 1.0
H H8 1 0.52130033 0.85463367 0.41666667 1.0
H H9 1 0.14536633 0.66666667 0.41666667 1.0
H H10 1 0.52130033 0.66666667 0.91666667 1.0
H H11 1 0.33333333 0.47869967 0.41666667 1.0
H H12 1 0.00000000 0.18796700 0.25000000 1.0
H H13 1 0.81203300 0.81203300 0.25000000 1.0
H H14 1 0.18796700 0.18796700 0.75000000 1.0
H H15 1 0.81203300 0.00000000 0.75000000 1.0
H H16 1 0.18796700 0.00000000 0.25000000 1.0
H H17 1 0.00000000 0.81203300 0.75000000 1.0
H H18 1 0.66666667 0.52130033 0.58333333 1.0
H H19 1 0.47869967 0.14536633 0.58333333 1.0
H H20 1 0.85463367 0.52130033 0.08333333 1.0
H H21 1 0.47869967 0.33333333 0.08333333 1.0
H H22 1 0.85463367 0.33333333 0.58333333 1.0
H H23 1 0.66666667 0.14536633 0.08333333 1.0
F F24 1 0.98851167 0.65517833 0.08333333 1.0
F F25 1 0.32184500 1.00000000 0.25000000 1.0
F F26 1 0.67815500 0.67815500 0.25000000 1.0
F F27 1 0.00000000 0.32184500 0.25000000 1.0
F F28 1 0.33333333 0.66666667 0.91666667 1.0
F F29 1 0.33333333 0.66666667 0.41666667 1.0
F F30 1 0.66666667 0.01148833 0.08333333 1.0
F F31 1 0.34482167 0.33333333 0.08333333 1.0
F F32 1 0.65517833 0.98851167 0.41666667 1.0
F F33 1 0.98851167 0.33333333 0.58333333 1.0
F F34 1 0.34482167 0.01148833 0.58333333 1.0
F F35 1 0.66666667 0.65517833 0.58333333 1.0
F F36 1 0.00000000 0.00000000 0.25000000 1.0
F F37 1 0.00000000 0.00000000 0.75000000 1.0
F F38 1 0.33333333 0.34482167 0.41666667 1.0
F F39 1 0.01148833 0.66666667 0.41666667 1.0
F F40 1 0.32184500 0.32184500 0.75000000 1.0
F F41 1 0.65517833 0.66666667 0.91666667 1.0
F F42 1 0.01148833 0.34482167 0.91666667 1.0
F F43 1 0.33333333 0.98851167 0.91666667 1.0
F F44 1 0.66666667 0.33333333 0.58333333 1.0
F F45 1 0.66666667 0.33333333 0.08333333 1.0
F F46 1 0.00000000 0.67815500 0.75000000 1.0
F F47 1 0.67815500 0.00000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
3.438658082089222,
2.870872132569107,
4.2884915943980335
],
[
4.061106406943385,
4.30630819885366,
7.312253272019629
],
[
5.353814894375515,
5.385566643138896,
5.55322151117447
],
[
1.523501269802929,
0.35617762199931885,
3.023761677621597
],
[
0.8182760960958452,
2.514694510569789,
2.1442457971990168
],
[
6.059040068082599,
3.227049754568426,
6.432737391597049
],
[
2.816209757235059,
1.4354360662845542,
1.2647299167764368
],
[
2.4258444517624644,
5.329228648409359,
4.94948516409084
],
[
0.8653116475268806,
2.458356515840252,
5.133442092199017
],
[
4.451471712415979,
0.4125156167288546,
3.627498024705226
],
[
3.279861845280195,
4.30630819885366,
1.960288869090839
],
[
5.157987123133833,
4.30630819885366,
6.432737391597049
],
[
1.719329041044611,
1.4354360662845536,
2.1442457971990168
],
[
3.5974543188982486,
1.4354360662845536,
6.616694319705227
],
[
6.012004516651563,
3.2833877492979617,
3.443541096597049
]
] |
[
[
5.835496210454217,
0,
1.299295299398033
],
[
1.0418199537242272,
5.741744265138214,
1.299295299398033
],
[
0,
0,
5.97839259
]
] |
[
19,
19,
1,
1,
1,
1,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.193171
| 7.6164
| 0
| 167
| 167
|
[
"F",
"H",
"K"
] |
mp-19258
|
mp-19258
|
Ba2SmMoO6
|
# generated using pymatgen
data_Ba2SmMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08629293
_cell_length_b 6.08629293
_cell_length_c 6.08629293
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmMoO6
_chemical_formula_sum 'Ba2 Sm1 Mo1 O6'
_cell_volume 159.42027498
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Ba Ba1 1 0.25000000 0.25000000 0.25000000 1
Sm Sm2 1 0.00000000 0.00000000 0.00000000 1
Mo Mo3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73281700 0.73281700 0.26718300 1
O O5 1 0.26718300 0.73281700 0.26718300 1
O O6 1 0.73281700 0.26718300 0.26718300 1
O O7 1 0.26718300 0.26718300 0.73281700 1
O O8 1 0.73281700 0.26718300 0.73281700 1
O O9 1 0.26718300 0.73281700 0.73281700 1
|
# generated using pymatgen
data_Ba2SmMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60731801
_cell_length_b 8.60731801
_cell_length_c 8.60731801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2SmMoO6
_chemical_formula_sum 'Ba8 Sm4 Mo4 O24'
_cell_volume 637.68110128
_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 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm8 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm9 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm10 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm11 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 0.73281700 0.00000000 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.76718300 1.0
O O18 1 0.00000000 0.26718300 0.00000000 1.0
O O19 1 0.76718300 0.50000000 0.00000000 1.0
O O20 1 0.00000000 0.50000000 0.23281700 1.0
O O21 1 0.00000000 0.73281700 0.00000000 1.0
O O22 1 0.73281700 0.50000000 0.50000000 1.0
O O23 1 0.00000000 0.00000000 0.26718300 1.0
O O24 1 0.00000000 0.76718300 0.50000000 1.0
O O25 1 0.76718300 0.00000000 0.50000000 1.0
O O26 1 0.00000000 0.00000000 0.73281700 1.0
O O27 1 0.00000000 0.23281700 0.50000000 1.0
O O28 1 0.23281700 0.00000000 0.50000000 1.0
O O29 1 0.50000000 0.50000000 0.26718300 1.0
O O30 1 0.50000000 0.26718300 0.50000000 1.0
O O31 1 0.26718300 0.50000000 0.50000000 1.0
O O32 1 0.50000000 0.50000000 0.73281700 1.0
O O33 1 0.50000000 0.73281700 0.50000000 1.0
O O34 1 0.23281700 0.50000000 0.00000000 1.0
O O35 1 0.50000000 0.00000000 0.76718300 1.0
O O36 1 0.50000000 0.76718300 0.00000000 1.0
O O37 1 0.26718300 0.00000000 0.00000000 1.0
O O38 1 0.50000000 0.00000000 0.23281700 1.0
O O39 1 0.50000000 0.23281700 0.00000000 1.0
|
[
[
1.756961430751206,
1.2423593419673995,
3.0431464649999986
],
[
5.270884292253624,
3.727078025902194,
9.129439394999999
],
[
0,
0,
0
],
[
3.513922861502416,
2.4847186839347963,
6.086292929999999
],
[
5.150124819195232,
3.641688183610092,
6.086292929999998
],
[
2.6958218826560074,
3.641688183610091,
7.503285391083808
],
[
2.6958218826560074,
3.641688183610091,
4.669300468916188
],
[
1.8777209038095999,
1.3277491842595015,
6.086292929999998
],
[
4.332023840348825,
1.3277491842595015,
4.669300468916189
],
[
4.332023840348825,
1.3277491842595015,
7.503285391083809
]
] |
[
[
5.2708842922536245,
0,
3.043146464999999
],
[
1.756961430751207,
4.969437367869592,
3.0431464649999986
],
[
0,
0,
6.086292929999999
]
] |
[
56,
56,
62,
42,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.977236
| 0
| 0.040743
| 225
| 225
|
[
"Ba",
"Mo",
"O",
"Sm"
] |
mp-1101170
|
mp-1101170
|
YLuO3
|
# generated using pymatgen
data_YLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60480100
_cell_length_b 5.89057500
_cell_length_c 8.21850600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuO3
_chemical_formula_sum 'Y4 Lu4 O12'
_cell_volume 271.33809019
_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 0.01508200 0.94328700 0.75000000 1
Y Y1 1 0.48491800 0.44328700 0.75000000 1
Y Y2 1 0.51508200 0.55671300 0.25000000 1
Y Y3 1 0.98491800 0.05671300 0.25000000 1
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1
Lu Lu6 1 0.50000000 0.00000000 0.00000000 1
Lu Lu7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.14046700 0.42801900 0.25000000 1
O O9 1 0.18129100 0.18526500 0.57256000 1
O O10 1 0.18129100 0.18526500 0.92744000 1
O O11 1 0.31870900 0.68526500 0.92744000 1
O O12 1 0.31870900 0.68526500 0.57256000 1
O O13 1 0.35953300 0.92801900 0.25000000 1
O O14 1 0.64046700 0.07198100 0.75000000 1
O O15 1 0.68129100 0.31473500 0.42744000 1
O O16 1 0.68129100 0.31473500 0.07256000 1
O O17 1 0.81870900 0.81473500 0.07256000 1
O O18 1 0.81870900 0.81473500 0.42744000 1
O O19 1 0.85953300 0.57198100 0.75000000 1
|
# generated using pymatgen
data_YLuO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60480100
_cell_length_b 5.89057500
_cell_length_c 8.21850600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YLuO3
_chemical_formula_sum 'Y4 Lu4 O12'
_cell_volume 271.33809019
_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 0.01508200 0.94328700 0.75000000 1.0
Y Y1 1 0.48491800 0.44328700 0.75000000 1.0
Y Y2 1 0.51508200 0.55671300 0.25000000 1.0
Y Y3 1 0.98491800 0.05671300 0.25000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.00000000 0.00000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.14046700 0.42801900 0.25000000 1.0
O O9 1 0.18129100 0.18526500 0.57256000 1.0
O O10 1 0.18129100 0.18526500 0.92744000 1.0
O O11 1 0.31870900 0.68526500 0.92744000 1.0
O O12 1 0.31870900 0.68526500 0.57256000 1.0
O O13 1 0.35953300 0.92801900 0.25000000 1.0
O O14 1 0.64046700 0.07198100 0.75000000 1.0
O O15 1 0.68129100 0.31473500 0.42744000 1.0
O O16 1 0.68129100 0.31473500 0.07256000 1.0
O O17 1 0.81870900 0.81473500 0.07256000 1.0
O O18 1 0.81870900 0.81473500 0.42744000 1.0
O O19 1 0.85953300 0.57198100 0.75000000 1.0
|
[
[
0.08453160868199966,
5.556502820025,
6.1638795
],
[
2.717868891318,
2.611215320025,
6.1638795
],
[
2.886932108682,
3.279359679975,
2.0546265000000004
],
[
5.520269391318,
0.334072179975,
2.0546265000000004
],
[
-1.803468454721855e-16,
2.9452875,
1.803468454721855e-16
],
[
-1.803468454721855e-16,
2.9452875,
4.109253
],
[
2.8024005,
0,
1.715975401126971e-16
],
[
2.8024005,
0,
4.109253
],
[
0.787289582067,
2.521278020925,
2.0546265
],
[
1.016099978091,
1.091317377375,
4.70558779536
],
[
1.016099978091,
1.091317377375,
7.62217120464
],
[
1.786300521909,
4.036604877375,
7.622171204640001
],
[
1.786300521909,
4.036604877375,
4.70558779536
],
[
2.0151109179329993,
5.466565520925,
2.0546265000000004
],
[
3.5896900820670004,
0.42400947907500003,
6.1638795
],
[
3.818500478091,
1.853970122625,
3.51291820464
],
[
3.818500478091,
1.853970122625,
0.5963347953600003
],
[
4.588701021909,
4.799257622625,
0.5963347953600006
],
[
4.588701021909,
4.799257622625,
3.5129182046400005
],
[
4.817511417933,
3.369296979075,
6.1638795
]
] |
[
[
5.604801,
0,
3.431950802253942e-16
],
[
-3.60693690944371e-16,
5.890575,
3.60693690944371e-16
],
[
0,
0,
8.218506
]
] |
[
39,
39,
39,
39,
71,
71,
71,
71,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.971415
| 4.7426
| 0.076084
| 62
| 62
|
[
"Lu",
"O",
"Y"
] |
mp-504603
|
mp-504603
|
Cs2TlFeF6
|
# generated using pymatgen
data_Cs2TlFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63629189
_cell_length_b 6.63629189
_cell_length_c 6.63629189
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlFeF6
_chemical_formula_sum 'Cs2 Tl1 Fe1 F6'
_cell_volume 206.66238739
_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 0.25000000 0.25000000 0.25000000 1
Cs Cs1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Fe Fe3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.21032000 0.78968000 0.21032000 1
F F5 1 0.21032000 0.78968000 0.78968000 1
F F6 1 0.78968000 0.21032000 0.21032000 1
F F7 1 0.78968000 0.78968000 0.21032000 1
F F8 1 0.21032000 0.21032000 0.78968000 1
F F9 1 0.78968000 0.21032000 0.78968000 1
|
# generated using pymatgen
data_Cs2TlFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.38513399
_cell_length_b 9.38513399
_cell_length_c 9.38513399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2TlFeF6
_chemical_formula_sum 'Cs8 Tl4 Fe4 F24'
_cell_volume 826.64954818
_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 0.75000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe13 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe14 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.50000000 0.71032000 1.0
F F17 1 0.00000000 0.78968000 0.00000000 1.0
F F18 1 0.00000000 0.21032000 0.00000000 1.0
F F19 1 0.78968000 0.00000000 0.00000000 1.0
F F20 1 0.71032000 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.50000000 0.28968000 1.0
F F22 1 0.00000000 0.00000000 0.21032000 1.0
F F23 1 0.00000000 0.28968000 0.50000000 1.0
F F24 1 0.00000000 0.71032000 0.50000000 1.0
F F25 1 0.78968000 0.50000000 0.50000000 1.0
F F26 1 0.71032000 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.00000000 0.78968000 1.0
F F28 1 0.50000000 0.50000000 0.21032000 1.0
F F29 1 0.50000000 0.78968000 0.50000000 1.0
F F30 1 0.50000000 0.21032000 0.50000000 1.0
F F31 1 0.28968000 0.00000000 0.50000000 1.0
F F32 1 0.21032000 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.50000000 0.78968000 1.0
F F34 1 0.50000000 0.00000000 0.71032000 1.0
F F35 1 0.50000000 0.28968000 0.00000000 1.0
F F36 1 0.50000000 0.71032000 0.00000000 1.0
F F37 1 0.28968000 0.50000000 0.00000000 1.0
F F38 1 0.21032000 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.00000000 0.28968000 1.0
|
[
[
5.747197363668645,
4.0638822286675484,
9.954437835
],
[
1.915732454556216,
1.3546274095558517,
3.318145945000003
],
[
3.8314649091124307,
2.7092548191117,
6.636291890000002
],
[
0,
0,
0
],
[
2.721566154240741,
4.278888691112253,
8.558692924695201
],
[
4.941363663984121,
1.1396209471111458,
8.558692924695201
],
[
2.721566154240741,
4.278888691112253,
4.713890855304801
],
[
6.051262418855809,
4.278888691112253,
6.636291890000002
],
[
1.6116673993690545,
1.1396209471111451,
6.636291890000002
],
[
4.941363663984121,
1.1396209471111458,
4.713890855304802
]
] |
[
[
5.747197363668646,
0,
3.3181459449999995
],
[
1.915732454556214,
5.418509638223397,
3.318145945000001
],
[
0,
0,
6.63629189
]
] |
[
55,
55,
81,
26,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.729334
| 2.9884
| 0
| 225
| 225
|
[
"Cs",
"F",
"Fe",
"Tl"
] |
mp-29201
|
mp-29201
|
TbCd2F8
|
# generated using pymatgen
data_TbCd2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86745765
_cell_length_b 6.86745765
_cell_length_c 6.86745765
_cell_angle_alpha 134.18020541
_cell_angle_beta 134.18020541
_cell_angle_gamma 66.80667888
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCd2F8
_chemical_formula_sum 'Tb1 Cd2 F8'
_cell_volume 163.89648655
_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
Cd Cd1 1 0.17683200 0.17683200 0.00000000 1
Cd Cd2 1 0.82316800 0.82316800 0.00000000 1
F F3 1 0.26152700 0.81543800 0.95838700 1
F F4 1 0.69686000 0.73847300 0.55391100 1
F F5 1 0.18456200 0.14294900 0.44608900 1
F F6 1 0.84611900 0.86396500 0.36823900 1
F F7 1 0.52212000 0.15388100 0.01784600 1
F F8 1 0.13603500 0.50427300 0.98215400 1
F F9 1 0.49572700 0.47788000 0.63176100 1
F F10 1 0.85705100 0.30314000 0.04161300 1
|
# generated using pymatgen
data_TbCd2F8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34677000
_cell_length_b 5.34677000
_cell_length_c 11.46612400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbCd2F8
_chemical_formula_sum 'Tb2 Cd4 F16'
_cell_volume 327.79297268
_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 0.50000000 0.50000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd2 1 0.00000000 0.00000000 0.17683200 1.0
Cd Cd3 1 0.50000000 0.50000000 0.32316800 1.0
Cd Cd4 1 0.50000000 0.50000000 0.67683200 1.0
Cd Cd5 1 0.00000000 0.00000000 0.82316800 1.0
F F6 1 0.75614900 0.20223800 0.05928900 1.0
F F7 1 0.29776200 0.25614900 0.44071100 1.0
F F8 1 0.70223800 0.74385100 0.44071100 1.0
F F9 1 0.69304250 0.67519650 0.17092250 1.0
F F10 1 0.82480350 0.19304250 0.32907750 1.0
F F11 1 0.17519650 0.80695750 0.32907750 1.0
F F12 1 0.30695750 0.32480350 0.17092250 1.0
F F13 1 0.24385100 0.79776200 0.05928900 1.0
F F14 1 0.25614900 0.70223800 0.55928900 1.0
F F15 1 0.79776200 0.75614900 0.94071100 1.0
F F16 1 0.20223800 0.24385100 0.94071100 1.0
F F17 1 0.19304250 0.17519650 0.67092250 1.0
F F18 1 0.32480350 0.69304250 0.82907750 1.0
F F19 1 0.67519650 0.30695750 0.82907750 1.0
F F20 1 0.80695750 0.82480350 0.67092250 1.0
F F21 1 0.74385100 0.29776200 0.55928900 1.0
|
[
[
2.02268126669908,
2.422907329965923,
-2.081407041038099
],
[
0.7153495475058632,
0.8568950979450681,
1.6926538025679017
],
[
3.3300129858922958,
3.988919561986778,
1.0119897653559005
],
[
1.0213668812978542,
1.46896025601174,
-0.36097247640382246
],
[
3.3062960916190485,
0.6927043598225977,
4.305143890833673
],
[
0.25937544329382456,
3.5785032893638498,
4.131916708871162
],
[
3.7467775070839857,
2.3157179096882303,
-0.40817478070772145
],
[
2.127862821425674,
2.4436183418224724,
2.3835078911494856
],
[
0.5346127567429909,
0.7456788056849726,
3.9164115184755053
],
[
1.6814760269062003,
4.186619108482677,
-0.48246165588374584
],
[
3.5036866505855926,
3.9514614146655047,
-2.666800987453406
]
] |
[
[
4.925007018875441,
0,
-2.0814070414306958
],
[
-0.8796444854772818,
4.845814659931846,
-2.081407040645502
],
[
0,
0,
6.86745765
]
] |
[
65,
48,
48,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.951829
| 0
| 0.025891
| 82
| 82
|
[
"Cd",
"F",
"Tb"
] |
mp-568654
|
mp-568654
|
PrAg2
|
# generated using pymatgen
data_PrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84649630
_cell_length_b 4.84649630
_cell_length_c 3.62265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000407
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAg2
_chemical_formula_sum 'Pr1 Ag2'
_cell_volume 73.69071351
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.33333300 0.66666700 0.50000000 1
Ag Ag2 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_PrAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.84649630
_cell_length_b 4.84649630
_cell_length_c 3.62265000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrAg2
_chemical_formula_sum 'Pr1 Ag2'
_cell_volume 73.69071658
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.33333333 0.66666667 0.50000000 1.0
Ag Ag2 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.8113250000000012,
2.798125828674724,
1.9876459385231846e-7
],
[
1.8113250000000005,
1.3990629143373623,
2.423248249382297
]
] |
[
[
3.62265,
0,
2.2182333634655797e-16
],
[
1.6069225444984622e-15,
4.197188743012086,
-2.4232478518531098
],
[
0,
0,
4.8464963
]
] |
[
59,
47,
47
] |
[
1,
1,
1
] | -0.272153
| 0
| 0.005346
| 191
| 191
|
[
"Pr",
"Ag"
] |
mp-5591
|
mp-5591
|
U(NiGe)2
|
# generated using pymatgen
data_U(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67057606
_cell_length_b 5.67057606
_cell_length_c 5.67057606
_cell_angle_alpha 138.14362253
_cell_angle_beta 138.14362253
_cell_angle_gamma 60.68310512
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(NiGe)2
_chemical_formula_sum 'U1 Ni2 Ge2'
_cell_volume 80.31268237
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62628200 0.62628200 0.00000000 1
Ge Ge4 1 0.37371800 0.37371800 0.00000000 1
|
# generated using pymatgen
data_U(NiGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05103200
_cell_length_b 4.05103200
_cell_length_c 9.78774800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(NiGe)2
_chemical_formula_sum 'U2 Ni4 Ge4'
_cell_volume 160.62536468
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.50000000 0.50000000 0.50000000 1.0
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 0.87371800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62628200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37371800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12628200 1.0
|
[
[
0,
0,
0
],
[
0.5309112234499107,
2.807322130753893,
1.3882692362914402
],
[
2.699490917345705,
0.935774043584631,
1.3882692364548876
],
[
2.02314271354176,
2.3442337582570802,
-0.3803002762025634
],
[
1.2072594272538562,
1.3988624160814447,
3.156838748948892
]
] |
[
[
3.7837807642936023,
0,
-1.4470187934633887
],
[
-0.5533786234979868,
3.7430961743385245,
-1.4470187937902836
],
[
0,
0,
5.67057606
]
] |
[
92,
28,
28,
32,
32
] |
[
1,
1,
1
] | -0.34574
| 0
| 0.01677
| 139
| 139
|
[
"Ge",
"Ni",
"U"
] |
mp-13171
|
mp-13171
|
YMgCu
|
# generated using pymatgen
data_YMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50111289
_cell_length_b 7.50111289
_cell_length_c 3.95953900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999022
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgCu
_chemical_formula_sum 'Y3 Mg3 Cu3'
_cell_volume 192.94196741
_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
Y Y0 1 0.00000000 0.58630800 0.00000000 1
Y Y1 1 0.58630800 0.00000000 0.00000000 1
Y Y2 1 0.41369200 0.41369200 0.00000000 1
Mg Mg3 1 0.00000000 0.24333100 0.50000000 1
Mg Mg4 1 0.75666900 0.75666900 0.50000000 1
Mg Mg5 1 0.24333100 0.00000000 0.50000000 1
Cu Cu6 1 0.33333300 0.66666700 0.50000000 1
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1
Cu Cu8 1 0.66666700 0.33333300 0.50000000 1
|
# generated using pymatgen
data_YMgCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.50111289
_cell_length_b 7.50111289
_cell_length_c 3.95953900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgCu
_chemical_formula_sum 'Y3 Mg3 Cu3'
_cell_volume 192.94194834
_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
Y Y0 1 0.00000000 0.58630800 0.00000000 1.0
Y Y1 1 0.58630800 0.00000000 0.00000000 1.0
Y Y2 1 0.41369200 0.41369200 0.00000000 1.0
Mg Mg3 1 0.00000000 0.24333100 0.50000000 1.0
Mg Mg4 1 0.75666900 0.75666900 0.50000000 1.0
Mg Mg5 1 0.24333100 0.00000000 0.50000000 1.0
Cu Cu6 1 0.33333333 0.66666667 0.50000000 1.0
Cu Cu7 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu8 1 0.66666667 0.33333333 0.50000000 1.0
|
[
[
3.959539,
7.382259343270866e-16,
4.397962496310119
],
[
1.0288923613781497e-15,
2.6874073375424135,
1.5515747381228036
],
[
1.458205192788114e-15,
3.808747622046881,
5.30213099171765
],
[
1.9797694999999995,
3.027032586110245e-16,
1.8252533006365894
],
[
1.9797695000000006,
1.5807158824718222,
-0.9126269201357341
],
[
1.9797695000000013,
4.915439077117473,
2.8379289556497183
],
[
1.9797695000000015,
4.330769973059532,
-7.392329522683314e-7
],
[
0,
0,
0
],
[
1.9797695000000008,
2.165384986529765,
3.750556075383525
]
] |
[
[
3.959539,
0,
2.4245183812245557e-16
],
[
2.4870975541662645e-15,
6.496154959589297,
-3.750557553849427
],
[
0,
0,
7.50111289
]
] |
[
39,
39,
39,
12,
12,
12,
29,
29,
29
] |
[
1,
1,
1
] | -0.214419
| 0
| 0
| 189
| 189
|
[
"Y",
"Mg",
"Cu"
] |
mp-1253
|
mp-1253
|
BaSe
|
# generated using pymatgen
data_BaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72815293
_cell_length_b 4.72815293
_cell_length_c 4.72815293
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSe
_chemical_formula_sum 'Ba1 Se1'
_cell_volume 74.74111078
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68661800
_cell_length_b 6.68661800
_cell_length_c 6.68661800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSe
_chemical_formula_sum 'Ba4 Se4'
_cell_volume 298.96444294
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.50000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.00000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.7298003669052178,
1.9302603507242049,
4.728152929999999
]
] |
[
[
4.094700550357826,
0,
2.3640764650000006
],
[
1.3649001834526087,
3.860520701448409,
2.364076465
],
[
0,
0,
4.728152929999999
]
] |
[
56,
34
] |
[
1,
1,
1
] | -2.283763
| 2.2121
| 0
| 225
| 225
|
[
"Ba",
"Se"
] |
mp-978262
|
mp-978262
|
MgTl3
|
# generated using pymatgen
data_MgTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87767675
_cell_length_b 6.87767675
_cell_length_c 5.63643500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000721
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTl3
_chemical_formula_sum 'Mg2 Tl6'
_cell_volume 230.89717714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666700 0.33333300 0.25000000 1
Mg Mg1 1 0.33333300 0.66666700 0.75000000 1
Tl Tl2 1 0.16855300 0.33710700 0.25000000 1
Tl Tl3 1 0.66289300 0.83144700 0.25000000 1
Tl Tl4 1 0.16855300 0.83144700 0.25000000 1
Tl Tl5 1 0.83144700 0.16855300 0.75000000 1
Tl Tl6 1 0.33710700 0.16855300 0.75000000 1
Tl Tl7 1 0.83144700 0.66289300 0.75000000 1
|
# generated using pymatgen
data_MgTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.87767675
_cell_length_b 6.87767675
_cell_length_c 5.63643500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTl3
_chemical_formula_sum 'Mg2 Tl6'
_cell_volume 230.89719397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.66666667 0.33333333 0.25000000 1.0
Mg Mg1 1 0.33333333 0.66666667 0.75000000 1.0
Tl Tl2 1 0.16855350 0.33710700 0.25000000 1.0
Tl Tl3 1 0.66289300 0.83144650 0.25000000 1.0
Tl Tl4 1 0.16855350 0.83144650 0.25000000 1.0
Tl Tl5 1 0.83144650 0.16855350 0.75000000 1.0
Tl Tl6 1 0.33710700 0.16855350 0.75000000 1.0
Tl Tl7 1 0.83144650 0.66289300 0.75000000 1.0
|
[
[
4.227326250000001,
1.9854141172600603,
3.4388386248410265
],
[
1.4091087500000021,
3.9708282345201207,
4.996820511642098e-7
],
[
4.227326250000002,
4.952299834660576,
-1.699951300270411
],
[
4.227326250000001,
2.0078909904815614,
0.000003691507852305365
],
[
4.227326250000002,
4.952299834660576,
1.6999594243245897
],
[
1.409108750000001,
1.0039425171196046,
1.7388797001984877
],
[
1.4091087500000015,
3.948351361298619,
3.4388354330152264
],
[
1.409108750000001,
1.0039425171196046,
5.138790424793488
]
] |
[
[
5.636435,
0,
3.4513210406760557e-16
],
[
2.280388303124864e-15,
5.956242351780181,
-3.438837625476923
],
[
0,
0,
6.87767675
]
] |
[
12,
12,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | 0.028694
| 0
| 0.046936
| 194
| 194
|
[
"Mg",
"Tl"
] |
mp-29238
|
mp-29238
|
TlAgSe
|
# generated using pymatgen
data_TlAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70091300
_cell_length_b 7.68612700
_cell_length_c 8.47508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgSe
_chemical_formula_sum 'Tl4 Ag4 Se4'
_cell_volume 306.22008929
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.18357700 0.00076300 1
Tl Tl1 1 0.25000000 0.81642300 0.99923700 1
Tl Tl2 1 0.75000000 0.31642300 0.50076300 1
Tl Tl3 1 0.25000000 0.68357700 0.49923700 1
Ag Ag4 1 0.25000000 0.08444200 0.67532800 1
Ag Ag5 1 0.75000000 0.91555800 0.32467200 1
Ag Ag6 1 0.25000000 0.41555800 0.17532800 1
Ag Ag7 1 0.75000000 0.58444200 0.82467200 1
Se Se8 1 0.75000000 0.59971700 0.18458500 1
Se Se9 1 0.25000000 0.40028300 0.81541500 1
Se Se10 1 0.75000000 0.90028300 0.68458500 1
Se Se11 1 0.25000000 0.09971700 0.31541500 1
|
# generated using pymatgen
data_TlAgSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70091300
_cell_length_b 7.68612700
_cell_length_c 8.47508200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlAgSe
_chemical_formula_sum 'Tl4 Ag4 Se4'
_cell_volume 306.22008929
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.75000000 0.18357700 0.00076300 1.0
Tl Tl1 1 0.25000000 0.81642300 0.99923700 1.0
Tl Tl2 1 0.75000000 0.31642300 0.50076300 1.0
Tl Tl3 1 0.25000000 0.68357700 0.49923700 1.0
Ag Ag4 1 0.25000000 0.08444200 0.67532800 1.0
Ag Ag5 1 0.75000000 0.91555800 0.32467200 1.0
Ag Ag6 1 0.25000000 0.41555800 0.17532800 1.0
Ag Ag7 1 0.75000000 0.58444200 0.82467200 1.0
Se Se8 1 0.75000000 0.59971700 0.18458500 1.0
Se Se9 1 0.25000000 0.40028300 0.81541500 1.0
Se Se10 1 0.75000000 0.90028300 0.68458500 1.0
Se Se11 1 0.25000000 0.09971700 0.31541500 1.0
|
[
[
3.52568475,
1.410996136279,
0.006466487566000303
],
[
1.1752282499999995,
6.275130863721,
8.468615512434
],
[
3.52568475,
2.432067363721,
4.244007487566
],
[
1.1752282499999998,
5.254059636279,
4.231074512434001
],
[
1.17522825,
0.649031936134,
5.723460176896001
],
[
3.5256847499999995,
7.0370950638659995,
2.751621823104001
],
[
1.1752282499999998,
3.194031563866,
1.4859191768960005
],
[
3.5256847499999995,
4.492095436134,
6.989162823104
],
[
3.5256847499999995,
4.609501026058999,
1.5643730109700005
],
[
1.1752282499999998,
3.076625973941,
6.910708989030001
],
[
3.5256847499999995,
6.919689473941,
5.801914010970001
],
[
1.17522825,
0.766437526059,
2.6731679890300004
]
] |
[
[
4.700913,
0,
2.8784790292600906e-16
],
[
-4.706395414195024e-16,
7.686127,
4.706395414195024e-16
],
[
0,
0,
8.475082
]
] |
[
81,
81,
81,
81,
47,
47,
47,
47,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.401479
| 0.6662
| 0
| 62
| 62
|
[
"Ag",
"Se",
"Tl"
] |
mp-1094684
|
mp-1094684
|
CeMg2
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17707554
_cell_length_b 3.17707554
_cell_length_c 16.41105400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999052
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 143.45716067
_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 0.66666700 0.33333300 0.59153800 1
Ce Ce1 1 0.33333300 0.66666700 0.40846200 1
Mg Mg2 1 0.66666700 0.33333300 0.92180800 1
Mg Mg3 1 0.33333300 0.66666700 0.76869400 1
Mg Mg4 1 0.66666700 0.33333300 0.23130600 1
Mg Mg5 1 0.33333300 0.66666700 0.07819200 1
|
# generated using pymatgen
data_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.17707554
_cell_length_b 3.17707554
_cell_length_c 16.41105400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce2 Mg4'
_cell_volume 143.45714654
_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 0.66666667 0.33333333 0.59153800 1.0
Ce Ce1 1 0.33333333 0.66666667 0.40846200 1.0
Mg Mg2 1 0.66666667 0.33333333 0.92180800 1.0
Mg Mg3 1 0.33333333 0.66666667 0.76869400 1.0
Mg Mg4 1 0.66666667 0.33333333 0.23130600 1.0
Mg Mg5 1 0.33333333 0.66666667 0.07819200 1.0
|
[
[
2.524989108449405e-16,
1.8342853306430922,
6.703291938948
],
[
1.5885379976218095,
0.917142665321546,
9.707762061052
],
[
2.524989108449405e-16,
1.8342853306430922,
1.283213134368001
],
[
1.5885379976218095,
0.917142665321546,
3.795975256524001
],
[
2.524989108449405e-16,
1.8342853306430922,
12.615078743476
],
[
1.5885379976218095,
0.917142665321546,
15.127840865632
]
] |
[
[
3.177075995243619,
0,
8.999923815918196e-16
],
[
-1.5885379976218097,
2.751427995964638,
1.9453976953551744e-16
],
[
0,
0,
16.411054
]
] |
[
58,
58,
12,
12,
12,
12
] |
[
1,
1,
1
] | 0.031873
| 0
| 0.056947
| 164
| 164
|
[
"Ce",
"Mg"
] |
mp-7603
|
mp-7603
|
Li2TiF6
|
# generated using pymatgen
data_Li2TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72180000
_cell_length_b 4.72180000
_cell_length_c 9.06898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiF6
_chemical_formula_sum 'Li4 Ti2 F12'
_cell_volume 202.19649352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.33839500 1
Li Li1 1 0.50000000 0.50000000 0.83839500 1
Li Li2 1 0.50000000 0.50000000 0.16160500 1
Li Li3 1 0.00000000 0.00000000 0.66160500 1
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1
Ti Ti5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.21516800 0.78483200 0.50000000 1
F F7 1 0.69264700 0.69264700 0.65311400 1
F F8 1 0.28483200 0.28483200 0.00000000 1
F F9 1 0.71516800 0.71516800 0.00000000 1
F F10 1 0.78483200 0.21516800 0.50000000 1
F F11 1 0.19264700 0.80735300 0.84688600 1
F F12 1 0.30735300 0.30735300 0.34688600 1
F F13 1 0.69264700 0.69264700 0.34688600 1
F F14 1 0.80735300 0.19264700 0.84688600 1
F F15 1 0.80735300 0.19264700 0.15311400 1
F F16 1 0.19264700 0.80735300 0.15311400 1
F F17 1 0.30735300 0.30735300 0.65311400 1
|
# generated using pymatgen
data_Li2TiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72180000
_cell_length_b 4.72180000
_cell_length_c 9.06898000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2TiF6
_chemical_formula_sum 'Li4 Ti2 F12'
_cell_volume 202.19649352
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.33839500 1.0
Li Li1 1 0.50000000 0.50000000 0.83839500 1.0
Li Li2 1 0.50000000 0.50000000 0.16160500 1.0
Li Li3 1 0.00000000 0.00000000 0.66160500 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.50000000 1.0
F F6 1 0.21516800 0.78483200 0.50000000 1.0
F F7 1 0.69264700 0.69264700 0.65311400 1.0
F F8 1 0.28483200 0.28483200 0.00000000 1.0
F F9 1 0.71516800 0.71516800 0.00000000 1.0
F F10 1 0.78483200 0.21516800 0.50000000 1.0
F F11 1 0.19264700 0.80735300 0.84688600 1.0
F F12 1 0.30735300 0.30735300 0.34688600 1.0
F F13 1 0.69264700 0.69264700 0.34688600 1.0
F F14 1 0.80735300 0.19264700 0.84688600 1.0
F F15 1 0.80735300 0.19264700 0.15311400 1.0
F F16 1 0.19264700 0.80735300 0.15311400 1.0
F F17 1 0.30735300 0.30735300 0.65311400 1.0
|
[
[
0,
0,
3.0688974871
],
[
2.3609,
2.3609,
7.6033874871
],
[
2.3609,
2.3609,
1.4655925129000003
],
[
0,
0,
6.0000825129
],
[
0,
0,
0
],
[
2.3609,
2.3609,
4.53449
],
[
1.0159802623999998,
3.7058197375999997,
4.53449
],
[
3.2705406046,
3.2705406046,
5.92307780372
],
[
1.3449197376,
1.3449197376,
1.647051651761938e-16
],
[
3.3768802624000003,
3.3768802624000003,
4.1354856044520346e-16
],
[
3.7058197375999997,
1.0159802624,
4.53449
],
[
0.9096406045999998,
3.8121593954,
7.680392196280001
],
[
1.4512593954,
1.4512593954,
3.1459021962800002
],
[
3.2705406046,
3.2705406046,
3.1459021962800007
],
[
3.8121593954,
0.9096406046000001,
7.680392196280001
],
[
3.8121593954,
0.9096406046000001,
1.3885878037200003
],
[
0.9096406045999998,
3.8121593954,
1.3885878037200003
],
[
1.4512593954,
1.4512593954,
5.92307780372
]
] |
[
[
4.7218,
0,
2.8912686281069864e-16
],
[
-2.8912686281069864e-16,
4.7218,
2.8912686281069864e-16
],
[
0,
0,
9.06898
]
] |
[
3,
3,
3,
3,
22,
22,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.53162
| 4.3895
| 0
| 136
| 136
|
[
"Li",
"Ti",
"F"
] |
mp-1207121
|
mp-1207121
|
Fe2SiNi
|
# generated using pymatgen
data_Fe2SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98741615
_cell_length_b 3.98741615
_cell_length_c 3.98741615
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SiNi
_chemical_formula_sum 'Fe2 Si1 Ni1'
_cell_volume 44.82906627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.25000000 0.25000000 1
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.75000000 0.75000000 0.75000000 1
Ni Ni3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Fe2SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63905800
_cell_length_b 5.63905800
_cell_length_c 5.63905800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2SiNi
_chemical_formula_sum 'Fe8 Si4 Ni4'
_cell_volume 179.31626491
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe1 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe3 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe4 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1.0
Si Si8 1 0.75000000 0.75000000 0.25000000 1.0
Si Si9 1 0.75000000 0.25000000 0.75000000 1.0
Si Si10 1 0.25000000 0.75000000 0.75000000 1.0
Si Si11 1 0.25000000 0.25000000 0.25000000 1.0
Ni Ni12 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni13 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni14 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni15 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.453203681360341,
2.441783739908248,
5.981124225
],
[
0,
0,
0
],
[
1.1510678937867809,
0.8139279133027506,
1.9937080750000005
],
[
2.302135787573561,
1.627855826605499,
3.98741615
]
] |
[
[
3.4532036813603417,
0,
1.9937080750000005
],
[
1.1510678937867798,
3.2557116532109966,
1.9937080750000002
],
[
0,
0,
3.9874161499999996
]
] |
[
26,
26,
14,
28
] |
[
1,
1,
1
] | -0.284197
| 0
| 0.065551
| 216
| 216
|
[
"Fe",
"Ni",
"Si"
] |
mp-1216805
|
mp-1216805
|
USiPt
|
# generated using pymatgen
data_USiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30408000
_cell_length_b 5.63792742
_cell_length_c 5.47728389
_cell_angle_alpha 94.16589135
_cell_angle_beta 113.13523910
_cell_angle_gamma 67.56050169
_symmetry_Int_Tables_number 1
_chemical_formula_structural USiPt
_chemical_formula_sum 'U2 Si2 Pt2'
_cell_volume 112.50056053
_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 0.76872500 0.67706400 0.21451400 1
U U1 1 0.23127500 0.32293600 0.78548600 1
Si Si2 1 0.06348200 0.08905700 0.21602200 1
Si Si3 1 0.93651800 0.91094300 0.78397800 1
Pt Pt4 1 0.54961300 0.27106100 0.37028700 1
Pt Pt5 1 0.45038700 0.72893900 0.62971300 1
|
# generated using pymatgen
data_USiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.07360167
_cell_length_b 4.30408000
_cell_length_c 6.91001877
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.32286326
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural USiPt
_chemical_formula_sum 'U4 Si4 Pt4'
_cell_volume 225.00112098
_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 0.94578900 0.50000000 0.67706400 1.0
U U1 1 0.05421100 0.50000000 0.32293600 1.0
U U2 1 0.44578900 0.00000000 0.67706400 1.0
U U3 1 0.55421100 0.00000000 0.32293600 1.0
Si Si4 1 0.65253950 0.50000000 0.08905700 1.0
Si Si5 1 0.34746050 0.50000000 0.91094300 1.0
Si Si6 1 0.15253950 0.00000000 0.08905700 1.0
Si Si7 1 0.84746050 0.00000000 0.91094300 1.0
Pt Pt8 1 0.82067400 0.00000000 0.27106100 1.0
Pt Pt9 1 0.17932600 0.00000000 0.72893900 1.0
Pt Pt10 1 0.32067400 0.50000000 0.27106100 1.0
Pt Pt11 1 0.67932600 0.50000000 0.72893900 1.0
|
[
[
3.1984420930763315,
3.9399281399612893,
3.531011235065938
],
[
2.593921843657785,
1.0759832065952233,
4.9948222572236185
],
[
2.029106528032397,
3.932364145650682,
6.362495701804734
],
[
3.76325740870172,
1.083547200905832,
2.1633377904848228
],
[
4.407205718672996,
3.158584581774142,
6.24198704512458
],
[
1.3851582180611202,
1.8573267647823724,
2.2838464471649766
]
] |
[
[
3.9781884624627315,
0,
1.6429002415023288
],
[
1.814175474271385,
5.015911346556513,
1.2450058307872274
],
[
0,
0,
5.63792742
]
] |
[
92,
92,
14,
14,
78,
78
] |
[
1,
1,
1
] | -0.646335
| 0
| 0.00723
| 12
| 12
|
[
"Pt",
"Si",
"U"
] |
mp-21379
|
mp-21379
|
SmInIr
|
# generated using pymatgen
data_SmInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58214149
_cell_length_b 7.58214149
_cell_length_c 4.04890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999556
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInIr
_chemical_formula_sum 'Sm3 In3 Ir3'
_cell_volume 201.58187061
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.59191500 0.59191500 0.00000000 1
Sm Sm1 1 0.40808500 0.00000000 0.00000000 1
Sm Sm2 1 0.00000000 0.40808500 0.00000000 1
In In3 1 0.00000000 0.74639900 0.50000000 1
In In4 1 0.25360100 0.25360100 0.50000000 1
In In5 1 0.74639900 0.00000000 0.50000000 1
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1
Ir Ir7 1 0.66666700 0.33333300 0.50000000 1
Ir Ir8 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_SmInIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58214149
_cell_length_b 7.58214149
_cell_length_c 4.04890000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmInIr
_chemical_formula_sum 'Sm3 In3 Ir3'
_cell_volume 201.58186152
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.59191500 0.59191500 0.00000000 1.0
Sm Sm1 1 0.40808500 0.00000000 0.00000000 1.0
Sm Sm2 1 0.00000000 0.40808500 0.00000000 1.0
In In3 1 0.00000000 0.74639900 0.50000000 1.0
In In4 1 0.25360100 0.25360100 0.50000000 1.0
In In5 1 0.74639900 0.00000000 0.50000000 1.0
Ir Ir6 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir7 1 0.66666667 0.33333333 0.50000000 1.0
Ir Ir8 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.048900000000001,
2.6796197330291864,
-1.5470793126240707
],
[
1.4880527465754271e-15,
3.886707706178788,
2.2439913388355235
],
[
4.0489,
6.12820281659012e-16,
3.094158209946649
],
[
2.02445,
1.5025723935077868e-15,
5.659302825994509
],
[
2.024450000000001,
4.901100234297393,
-2.829651792796339
],
[
2.0244500000000003,
1.665227204910579,
0.9614192029599319
],
[
0,
0,
0
],
[
2.0244500000000007,
2.1887758130693236,
3.791070575386035
],
[
2.0244500000000016,
4.37755162613865,
-3.392279328241962e-7
]
] |
[
[
4.0489,
0,
2.479236212533859e-16
],
[
2.5139635700656802e-15,
6.566327439207974,
-3.7910712538418982
],
[
0,
0,
7.58214149
]
] |
[
62,
62,
62,
49,
49,
49,
77,
77,
77
] |
[
1,
1,
1
] | -0.668135
| 0
| 0
| 189
| 189
|
[
"In",
"Ir",
"Sm"
] |
mp-1216547
|
mp-1216547
|
Tm4MgS7
|
# generated using pymatgen
data_Tm4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.51634394
_cell_length_b 6.51634394
_cell_length_c 11.38441840
_cell_angle_alpha 75.83726133
_cell_angle_beta 75.83726133
_cell_angle_gamma 33.52582119
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4MgS7
_chemical_formula_sum 'Tm4 Mg1 S7'
_cell_volume 258.13113789
_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 0.69324100 0.69324100 0.20287400 1
Tm Tm1 1 0.30623400 0.30623400 0.80280600 1
Tm Tm2 1 0.99988600 0.99988600 0.00458100 1
Tm Tm3 1 0.11371900 0.11371900 0.56889400 1
Mg Mg4 1 0.88564300 0.88564300 0.42126900 1
S S5 1 0.74277800 0.74277800 0.64189900 1
S S6 1 0.26509500 0.26509500 0.35265700 1
S S7 1 0.33940300 0.33940300 0.05039900 1
S S8 1 0.65959000 0.65959000 0.94869200 1
S S9 1 0.03658200 0.03658200 0.22211800 1
S S10 1 0.96208200 0.96208200 0.78487600 1
S S11 1 0.49574700 0.49574700 0.49893400 1
|
# generated using pymatgen
data_Tm4MgS7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.47888201
_cell_length_b 3.75878400
_cell_length_c 11.38441840
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.80531811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm4MgS7
_chemical_formula_sum 'Tm8 Mg2 S14'
_cell_volume 516.26227659
_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 0.69324100 0.00000000 0.79712600 1.0
Tm Tm1 1 0.80623400 0.50000000 0.19719400 1.0
Tm Tm2 1 0.99988600 0.00000000 0.99541900 1.0
Tm Tm3 1 0.61371900 0.50000000 0.43110600 1.0
Tm Tm4 1 0.19324100 0.50000000 0.79712600 1.0
Tm Tm5 1 0.30623400 0.00000000 0.19719400 1.0
Tm Tm6 1 0.49988600 0.50000000 0.99541900 1.0
Tm Tm7 1 0.11371900 0.00000000 0.43110600 1.0
Mg Mg8 1 0.88564300 0.00000000 0.57873100 1.0
Mg Mg9 1 0.38564300 0.50000000 0.57873100 1.0
S S10 1 0.74277800 0.00000000 0.35810100 1.0
S S11 1 0.76509500 0.50000000 0.64734300 1.0
S S12 1 0.83940300 0.50000000 0.94960100 1.0
S S13 1 0.65959000 0.00000000 0.05130800 1.0
S S14 1 0.53658200 0.50000000 0.77788200 1.0
S S15 1 0.96208200 0.00000000 0.21512400 1.0
S S16 1 0.99574700 0.50000000 0.50106600 1.0
S S17 1 0.24277800 0.50000000 0.35810100 1.0
S S18 1 0.26509500 0.00000000 0.64734300 1.0
S S19 1 0.33940300 0.00000000 0.94960100 1.0
S S20 1 0.15959000 0.50000000 0.05130800 1.0
S S21 1 0.03658200 0.00000000 0.77788200 1.0
S S22 1 0.46208200 0.50000000 0.21512400 1.0
S S23 1 0.49574700 0.00000000 0.50106600 1.0
|
[
[
5.608393668881616e-16,
3.7009182087567587,
1.3314102268297119
],
[
1.8793920012480165,
2.3377052267022713,
8.52159889995569
],
[
4.173346716732465e-16,
0.0013753620131701958,
0.05178849779793989
],
[
1.879392001248017,
4.660317664996852,
5.244755510525342
],
[
9.0820472386542e-16,
1.379669067896286,
4.4312412618521035
],
[
9.242959800014067e-16,
3.1032751557177822,
6.487417966853044
],
[
1.8793920012480165,
2.834029944770997,
3.2657304093953554
],
[
1.879392001248016,
1.937535203764875,
0.061652022586408124
],
[
1.0850184912980981e-15,
4.106903358802476,
9.714808171061694
],
[
1.879392001248016,
5.590943100171925,
1.0509381779405211
],
[
1.2649021850098417e-15,
0.4574647089071186,
8.814443960010326
],
[
1.8793920012480165,
0.05131065475452301,
5.666511455058979
]
] |
[
[
3.758784002496032,
0,
2.301591398671521e-16
],
[
-1.8793920012480159,
6.032289531451006,
-1.5943986511428985
],
[
0,
0,
11.3844184
]
] |
[
69,
69,
69,
69,
12,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -2.229253
| 1.1019
| 0.034674
| 8
| 8
|
[
"Mg",
"S",
"Tm"
] |
mp-776021
|
mp-776021
|
Li4Sb(TeO4)3
|
# generated using pymatgen
data_Li4Sb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11554100
_cell_length_b 5.13337100
_cell_length_c 5.23523175
_cell_angle_alpha 85.77832585
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Sb(TeO4)3
_chemical_formula_sum 'Li4 Sb1 Te3 O12'
_cell_volume 244.30988581
_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 0.31750600 0.00000000 0.00000000 1
Li Li1 1 0.15088700 0.50000000 0.00000000 1
Li Li2 1 0.67744100 0.00000000 0.50000000 1
Li Li3 1 0.83258200 0.50000000 0.50000000 1
Sb Sb4 1 0.89674500 0.00000000 0.00000000 1
Te Te5 1 0.59458900 0.50000000 0.00000000 1
Te Te6 1 0.08500200 0.00000000 0.50000000 1
Te Te7 1 0.39995700 0.50000000 0.50000000 1
O O8 1 0.75096600 0.23573300 0.82020500 1
O O9 1 0.43564100 0.28827400 0.85090000 1
O O10 1 0.05820600 0.21791000 0.79595700 1
O O11 1 0.56231200 0.70957700 0.65380200 1
O O12 1 0.92030000 0.79464400 0.68567300 1
O O13 1 0.22467900 0.79204400 0.69559300 1
O O14 1 0.22467900 0.20795600 0.30440700 1
O O15 1 0.92030000 0.20535600 0.31432700 1
O O16 1 0.56231200 0.29042300 0.34619800 1
O O17 1 0.05820600 0.78209000 0.20404300 1
O O18 1 0.43564100 0.71172600 0.14910000 1
O O19 1 0.75096600 0.76426700 0.17979500 1
|
# generated using pymatgen
data_Li4Sb(TeO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13337100
_cell_length_b 9.11554100
_cell_length_c 5.23523175
_cell_angle_alpha 90.00000000
_cell_angle_beta 94.22167415
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4Sb(TeO4)3
_chemical_formula_sum 'Li4 Sb1 Te3 O12'
_cell_volume 244.30988584
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.68249400 0.00000000 1.0
Li Li1 1 0.50000000 0.84911300 0.00000000 1.0
Li Li2 1 0.00000000 0.32255900 0.50000000 1.0
Li Li3 1 0.50000000 0.16741800 0.50000000 1.0
Sb Sb4 1 0.00000000 0.10325500 0.00000000 1.0
Te Te5 1 0.50000000 0.40541100 0.00000000 1.0
Te Te6 1 0.00000000 0.91499800 0.50000000 1.0
Te Te7 1 0.50000000 0.60004300 0.50000000 1.0
O O8 1 0.76426700 0.24903400 0.82020500 1.0
O O9 1 0.71172600 0.56435900 0.85090000 1.0
O O10 1 0.78209000 0.94179400 0.79595700 1.0
O O11 1 0.29042300 0.43768800 0.65380200 1.0
O O12 1 0.20535600 0.07970000 0.68567300 1.0
O O13 1 0.20795600 0.77532100 0.69559300 1.0
O O14 1 0.79204400 0.77532100 0.30440700 1.0
O O15 1 0.79464400 0.07970000 0.31432700 1.0
O O16 1 0.70957700 0.43768800 0.34619800 1.0
O O17 1 0.21791000 0.94179400 0.20404300 1.0
O O18 1 0.28827400 0.56435900 0.14910000 1.0
O O19 1 0.23573300 0.24903400 0.17979500 1.0
|
[
[
-0.38539400010430125,
5.221027000590177,
6.221302039254
],
[
2.181291499895699,
5.221027000590177,
7.740124365133001
],
[
-0.19269700005215062,
2.6105135002950886,
2.940299789419001
],
[
2.3739884999478496,
2.6105135002950886,
1.526105643138
],
[
-5.4809186920536395e-33,
7.425134919460849e-32,
0.9412251859549999
],
[
2.181291499895699,
5.221027000590177,
3.6955405923510005
],
[
-0.19269700005215062,
2.6105135002950886,
8.340701783918
],
[
2.3739884999478496,
2.6105135002950886,
5.469716568263
],
[
3.6071639682014522,
4.282312451019067,
2.270079637394
],
[
3.3256218536572506,
4.442571874802182,
5.144437603219001
],
[
3.708001073248981,
4.155712988308756,
8.584961820554001
],
[
1.2388776378768083,
3.4135178950398597,
3.9897629092080003
],
[
0.7899142748424834,
3.5799172465756683,
0.7265086177000013
],
[
0.7994379309614497,
3.6317098344215237,
7.067470363661001
],
[
3.9485390689342506,
1.5893171661686543,
7.067470363661001
],
[
3.9580627250532157,
1.6411097540145088,
0.7265086177000013
],
[
3.509099362018892,
1.8075091055503185,
3.9897629092080003
],
[
1.0399759266467188,
1.0653140122814215,
8.584961820554001
],
[
1.4223551462384494,
0.7784551257879955,
5.144437603219001
],
[
1.140813031694247,
0.938714549571111,
2.270079637394
]
] |
[
[
5.133371,
0,
3.143283181992924e-16
],
[
-0.38539400010430125,
5.221027000590177,
3.205654902716048e-16
],
[
0,
0,
9.115541
]
] |
[
3,
3,
3,
3,
51,
52,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.818286
| 0.0433
| 0.071232
| 3
| 3
|
[
"Li",
"O",
"Sb",
"Te"
] |
mp-1184247
|
mp-1184247
|
Eu2ZnHg
|
# generated using pymatgen
data_Eu2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43269574
_cell_length_b 5.43269574
_cell_length_c 5.43269574
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnHg
_chemical_formula_sum 'Eu2 Zn1 Hg1'
_cell_volume 113.37861608
_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
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Hg Hg3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Eu2ZnHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68299200
_cell_length_b 7.68299200
_cell_length_c 7.68299200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2ZnHg
_chemical_formula_sum 'Eu8 Zn4 Hg4'
_cell_volume 453.51446355
_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
Zn Zn8 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn11 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.7048525218715,
3.3268331226979675,
8.149043610000001
],
[
1.568284173957167,
1.1089443742326566,
2.716347870000001
],
[
0,
0,
0
],
[
3.1365683479143334,
2.2178887484653123,
5.4326957400000015
]
] |
[
[
4.7048525218715,
0,
2.7163478700000008
],
[
1.5682841739571667,
4.435777496930623,
2.7163478700000003
],
[
0,
0,
5.43269574
]
] |
[
63,
63,
30,
80
] |
[
1,
1,
1
] | -0.393004
| 0
| 0.014927
| 225
| 225
|
[
"Eu",
"Hg",
"Zn"
] |
mp-1184368
|
mp-1184368
|
FeRh3
|
# generated using pymatgen
data_FeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43192745
_cell_length_b 5.43192745
_cell_length_c 4.35869400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999325
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh3
_chemical_formula_sum 'Fe2 Rh6'
_cell_volume 111.37685820
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.33333300 0.66666700 0.75000000 1
Fe Fe1 1 0.66666700 0.33333300 0.25000000 1
Rh Rh2 1 0.16870900 0.33741800 0.25000000 1
Rh Rh3 1 0.66258200 0.83129100 0.25000000 1
Rh Rh4 1 0.16870900 0.83129100 0.25000000 1
Rh Rh5 1 0.83129100 0.66258200 0.75000000 1
Rh Rh6 1 0.33741800 0.16870900 0.75000000 1
Rh Rh7 1 0.83129100 0.16870900 0.75000000 1
|
# generated using pymatgen
data_FeRh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43192745
_cell_length_b 5.43192745
_cell_length_c 4.35869400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRh3
_chemical_formula_sum 'Fe2 Rh6'
_cell_volume 111.37685078
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.33333333 0.66666667 0.75000000 1.0
Fe Fe1 1 0.66666667 0.33333333 0.25000000 1.0
Rh Rh2 1 0.16870900 0.33741800 0.25000000 1.0
Rh Rh3 1 0.66258200 0.83129100 0.25000000 1.0
Rh Rh4 1 0.16870900 0.83129100 0.25000000 1.0
Rh Rh5 1 0.83129100 0.66258200 0.75000000 1.0
Rh Rh6 1 0.33741800 0.16870900 0.75000000 1.0
Rh Rh7 1 0.83129100 0.16870900 0.75000000 1.0
|
[
[
1.089673500000001,
3.1361249887872873,
-3.6946600684680706e-7
],
[
3.2690205000000003,
1.5680624943936443,
2.7159635402669964
],
[
3.269020500000001,
3.9105487170809594,
-1.3413416134575746
],
[
3.2690205000000003,
1.5872775321999433,
-1.8699672157813255e-7
],
[
3.269020500000001,
3.910548717080959,
1.3413406920562765
],
[
1.0896735000000002,
0.7936387660999722,
4.057304784258564
],
[
1.089673500000001,
3.1169099509809874,
2.715963357797711
],
[
1.0896735000000002,
0.7936387660999722,
1.3746224787447139
]
] |
[
[
4.358694,
0,
2.668930327781387e-16
],
[
1.8010304951990457e-15,
4.704187483180931,
-2.7159642791990106
],
[
0,
0,
5.43192745
]
] |
[
26,
26,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.030239
| 0
| 0
| 194
| 194
|
[
"Fe",
"Rh"
] |
mp-1217328
|
mp-1217328
|
ThMn3Al2
|
# generated using pymatgen
data_ThMn3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14216110
_cell_length_b 5.14216110
_cell_length_c 4.19511600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 115.86883354
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn3Al2
_chemical_formula_sum 'Th1 Mn3 Al2'
_cell_volume 99.81114231
_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
Th Th0 1 0.50000000 0.50000000 0.00000000 1
Mn Mn1 1 0.15340800 0.84659200 0.00000000 1
Mn Mn2 1 0.84659200 0.15340800 0.00000000 1
Mn Mn3 1 0.00000000 0.00000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.50000000 1
Al Al5 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ThMn3Al2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45984000
_cell_length_b 8.71535600
_cell_length_c 4.19511600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThMn3Al2
_chemical_formula_sum 'Th2 Mn6 Al4'
_cell_volume 199.62228477
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.00000000 0.00000000 1.0
Th Th1 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.34659200 0.00000000 1.0
Mn Mn3 1 0.50000000 0.65340800 0.00000000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 0.00000000 0.84659200 0.00000000 1.0
Mn Mn6 1 0.00000000 0.15340800 0.00000000 1.0
Mn Mn7 1 0.50000000 0.50000000 0.50000000 1.0
Al Al8 1 0.25000000 0.25000000 0.50000000 1.0
Al Al9 1 0.25000000 0.75000000 0.50000000 1.0
Al Al10 1 0.75000000 0.75000000 0.50000000 1.0
Al Al11 1 0.75000000 0.25000000 0.50000000 1.0
|
[
[
-1.4165771559260376e-16,
2.3134460595696886,
1.4492862176690762
],
[
-2.3985257751794725e-16,
3.9170898529264435,
-1.1105555647646028
],
[
4.195116,
0.7098022662129335,
4.009128000102755
],
[
2.097558,
0,
1.284383845362962e-16
],
[
2.097558,
2.3134460595696886,
-1.1217943323309236
],
[
2.097558,
0,
2.57108055
]
] |
[
[
4.195116,
0,
2.568767690725924e-16
],
[
-2.833154311852076e-16,
4.626892119139377,
-2.2435886646618477
],
[
0,
0,
5.1421611
]
] |
[
90,
25,
25,
25,
13,
13
] |
[
1,
1,
1
] | -0.198843
| 0
| 0.025329
| 65
| 65
|
[
"Al",
"Mn",
"Th"
] |
mp-18765
|
mp-18765
|
Na2NiO2
|
# generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86542000
_cell_length_b 5.30536487
_cell_length_c 8.30113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 105.66719972
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO2
_chemical_formula_sum 'Na4 Ni2 O4'
_cell_volume 121.50602594
_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 0.39526000 0.79052100 0.15244500 1
Na Na1 1 0.85143500 0.70286900 0.83078000 1
Na Na2 1 0.60474000 0.20948000 0.65244400 1
Na Na3 1 0.14856600 0.29713200 0.33077900 1
Ni Ni4 1 0.12204600 0.24409200 0.99838300 1
Ni Ni5 1 0.87795500 0.75590900 0.49838300 1
O O6 1 0.72231200 0.44462300 0.09353200 1
O O7 1 0.51983400 0.03966800 0.91016200 1
O O8 1 0.27768900 0.55537700 0.59353100 1
O O9 1 0.48016500 0.96033100 0.41016200 1
|
# generated using pymatgen
data_Na2NiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.86542000
_cell_length_b 10.21650399
_cell_length_c 8.30113000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2NiO2
_chemical_formula_sum 'Na8 Ni4 O8'
_cell_volume 243.01205172
_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 0.39526050 0.15244500 1.0
Na Na1 1 0.50000000 0.35143450 0.83078000 1.0
Na Na2 1 0.50000000 0.10473950 0.65244500 1.0
Na Na3 1 0.00000000 0.14856550 0.33078000 1.0
Na Na4 1 0.50000000 0.89526050 0.15244500 1.0
Na Na5 1 0.00000000 0.85143450 0.83078000 1.0
Na Na6 1 0.00000000 0.60473950 0.65244500 1.0
Na Na7 1 0.50000000 0.64856550 0.33078000 1.0
Ni Ni8 1 0.00000000 0.12204600 0.99838300 1.0
Ni Ni9 1 0.50000000 0.37795400 0.49838300 1.0
Ni Ni10 1 0.50000000 0.62204600 0.99838300 1.0
Ni Ni11 1 0.00000000 0.87795400 0.49838300 1.0
O O12 1 0.50000000 0.22231150 0.09353200 1.0
O O13 1 0.50000000 0.01983400 0.91016200 1.0
O O14 1 0.00000000 0.27768850 0.59353200 1.0
O O15 1 0.00000000 0.48016600 0.41016200 1.0
O O16 1 0.00000000 0.72231150 0.09353200 1.0
O O17 1 0.00000000 0.51983400 0.91016200 1.0
O O18 1 0.50000000 0.77768850 0.59353200 1.0
O O19 1 0.50000000 0.98016600 0.41016200 1.0
|
[
[
-0.0000014319776520665332,
4.038180476729331,
1.2654657628500003
],
[
1.4327114333611461,
3.5904319727094762,
6.8964127814000005
],
[
1.432710000194065,
1.0700766282809189,
5.416022461720001
],
[
2.752666227083387e-10,
1.5178251323007732,
2.7458394802700004
],
[
2.261296995969248e-10,
1.2468834463927154,
8.28770707279
],
[
1.4327114334102828,
3.8613736586175347,
4.137142072790001
],
[
1.4327114331219037,
2.271246327554645,
0.7764212911600004
],
[
1.4327100000367488,
0.2026341402074064,
7.555373083060001
],
[
0.000001433224507879564,
2.837005669203608,
4.926977990030001
],
[
-0.000001431820337965968,
4.90561274829885,
3.4048080830600007
]
] |
[
[
2.86542,
0,
1.7545637156064044e-16
],
[
-1.432709999073588,
5.108251996758253,
3.248599053177157e-16
],
[
0,
0,
8.30113
]
] |
[
11,
11,
11,
11,
28,
28,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.307307
| 0
| 0.043034
| 36
| 36
|
[
"Na",
"Ni",
"O"
] |
mp-21407
|
mp-21407
|
EuAl9Co2
|
# generated using pymatgen
data_EuAl9Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89510209
_cell_length_b 7.89510209
_cell_length_c 3.90082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000074
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAl9Co2
_chemical_formula_sum 'Eu1 Al9 Co2'
_cell_volume 210.57268714
_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 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.78684400 0.57368700 0.50000000 1
Al Al2 1 0.21315600 0.78684400 0.50000000 1
Al Al3 1 0.57368700 0.78684400 0.50000000 1
Al Al4 1 0.50000000 0.00000000 0.00000000 1
Al Al5 1 0.50000000 0.50000000 0.00000000 1
Al Al6 1 0.00000000 0.50000000 0.00000000 1
Al Al7 1 0.21315600 0.42631300 0.50000000 1
Al Al8 1 0.78684400 0.21315600 0.50000000 1
Al Al9 1 0.42631300 0.21315600 0.50000000 1
Co Co10 1 0.66666700 0.33333300 0.00000000 1
Co Co11 1 0.33333300 0.66666700 0.00000000 1
|
# generated using pymatgen
data_EuAl9Co2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.89510209
_cell_length_b 7.89510209
_cell_length_c 3.90082000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuAl9Co2
_chemical_formula_sum 'Eu1 Al9 Co2'
_cell_volume 210.57268878
_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 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.78684350 0.57368700 0.50000000 1.0
Al Al2 1 0.21315650 0.78684350 0.50000000 1.0
Al Al3 1 0.57368700 0.78684350 0.50000000 1.0
Al Al4 1 0.50000000 0.00000000 0.00000000 1.0
Al Al5 1 0.50000000 0.50000000 0.00000000 1.0
Al Al6 1 0.00000000 0.50000000 0.00000000 1.0
Al Al7 1 0.21315650 0.42631300 0.50000000 1.0
Al Al8 1 0.78684350 0.21315650 0.50000000 1.0
Al Al9 1 0.42631300 0.21315650 0.50000000 1.0
Co Co10 1 0.66666667 0.33333333 0.00000000 1.0
Co Co11 1 0.33333333 0.66666667 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.9504100000000006,
1.457424078895219,
5.370761642077118
],
[
1.950410000000002,
5.379934845532051,
1.4232185428401498
],
[
1.950410000000001,
2.9148549951493634,
0.000003985197671881499
],
[
1.308864918069554e-15,
3.4186794622136345,
1.9737755666537389
],
[
1.3088649180695539e-15,
3.4186794622136345,
-1.9737754783462604
],
[
3.90082,
1.2143577049491097e-17,
3.947551045
],
[
1.950410000000002,
5.37993484553205,
-1.4232105087696398
],
[
1.9504100000000006,
1.457424078895219,
2.5243325904673286
],
[
1.9504100000000015,
3.922503929277907,
3.9475471481098063
],
[
8.725766120463695e-16,
2.2791196414757566,
3.947551074435826
],
[
1.7451532240927387e-15,
4.558239282951513,
5.887165214195271e-8
]
] |
[
[
3.90082,
0,
2.3885633635249893e-16
],
[
2.6177298361391077e-15,
6.837358924427269,
-3.9475509566925213
],
[
0,
0,
7.895102089999999
]
] |
[
63,
13,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27
] |
[
1,
1,
1
] | -0.406125
| 0
| 0
| 191
| 191
|
[
"Al",
"Co",
"Eu"
] |
mp-15886
|
mp-15886
|
Na2US3
|
# generated using pymatgen
data_Na2US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99484439
_cell_length_b 6.99484439
_cell_length_c 7.02904469
_cell_angle_alpha 80.34943826
_cell_angle_beta 80.34943826
_cell_angle_gamma 119.95611220
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2US3
_chemical_formula_sum 'Na4 U2 S6'
_cell_volume 280.74842528
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Na Na1 1 0.50000000 0.50000000 0.50000000 1
Na Na2 1 0.83959900 0.16040100 0.50000000 1
Na Na3 1 0.16040100 0.83959900 0.50000000 1
U U4 1 0.66711400 0.33288600 0.00000000 1
U U5 1 0.33288600 0.66711400 0.00000000 1
S S6 1 0.27963100 0.27963100 0.22877900 1
S S7 1 0.43290100 0.07624800 0.77381000 1
S S8 1 0.07624800 0.43290100 0.77381000 1
S S9 1 0.72036900 0.72036900 0.77122100 1
S S10 1 0.56709900 0.92375200 0.22619000 1
S S11 1 0.92375200 0.56709900 0.22619000 1
|
# generated using pymatgen
data_Na2US3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99948400
_cell_length_b 12.11274601
_cell_length_c 7.02904469
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.57590353
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2US3
_chemical_formula_sum 'Na8 U4 S12'
_cell_volume 561.49685096
_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 0.50000000 0.00000000 0.50000000 1.0
Na Na2 1 0.50000000 0.66040100 0.50000000 1.0
Na Na3 1 0.50000000 0.33959900 0.50000000 1.0
Na Na4 1 0.50000000 0.50000000 0.00000000 1.0
Na Na5 1 0.00000000 0.50000000 0.50000000 1.0
Na Na6 1 0.00000000 0.16040100 0.50000000 1.0
Na Na7 1 0.00000000 0.83959900 0.50000000 1.0
U U8 1 0.50000000 0.83288600 0.00000000 1.0
U U9 1 0.50000000 0.16711400 0.00000000 1.0
U U10 1 0.00000000 0.33288600 0.00000000 1.0
U U11 1 0.00000000 0.66711400 0.00000000 1.0
S S12 1 0.72036900 0.00000000 0.22877900 1.0
S S13 1 0.74542550 0.82167350 0.77381000 1.0
S S14 1 0.74542550 0.17832650 0.77381000 1.0
S S15 1 0.27963100 0.00000000 0.77122100 1.0
S S16 1 0.25457450 0.17832650 0.22619000 1.0
S S17 1 0.25457450 0.82167350 0.22619000 1.0
S S18 1 0.22036900 0.50000000 0.22877900 1.0
S S19 1 0.24542550 0.32167350 0.77381000 1.0
S S20 1 0.24542550 0.67832650 0.77381000 1.0
S S21 1 0.77963100 0.50000000 0.77122100 1.0
S S22 1 0.75457450 0.67832650 0.22619000 1.0
S S23 1 0.75457450 0.32167350 0.22619000 1.0
|
[
[
0,
0,
0
],
[
1.5767709047567893,
2.896028278816164,
2.3419150781188476
],
[
-2.035941559292442,
4.863004893731545,
2.3419150781188476
],
[
5.189483368806021,
0.9290516639007832,
2.3419150781188476
],
[
-0.20101651722361577,
3.863962018388333,
-1.1726072668811522
],
[
3.3545583267371932,
1.9280945392439954,
-1.1726072668811525
],
[
2.271713759777486,
4.172417990365043,
-0.08132203333830783
],
[
0.4536625581952992,
5.350423829225979,
3.6909623551318678
],
[
4.2477984020598285,
3.284669481776736,
3.6909623551318678
],
[
0.8818280497360922,
1.6196385672672855,
4.765152189576004
],
[
2.699879251318279,
0.44163272840634965,
0.9928678011058282
],
[
-1.0942565925462506,
2.5073870758555925,
0.992867801105828
]
] |
[
[
6.8958567443046555,
0,
-1.1726072668811525
],
[
-3.742314934791077,
5.792056557632328,
-1.1726072668811525
],
[
0,
0,
7.02904469
]
] |
[
11,
11,
11,
11,
92,
92,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.623331
| 0
| 0
| 12
| 12
|
[
"Na",
"S",
"U"
] |
mp-867333
|
mp-867333
|
Ba2CdPb
|
# generated using pymatgen
data_Ba2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08809322
_cell_length_b 6.08809322
_cell_length_c 6.08809322
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdPb
_chemical_formula_sum 'Ba2 Cd1 Pb1'
_cell_volume 159.56178390
_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
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ba2CdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60986400
_cell_length_b 8.60986400
_cell_length_c 8.60986400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CdPb
_chemical_formula_sum 'Ba8 Cd4 Pb4'
_cell_volume 638.24713574
_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
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Pb Pb12 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb13 1 0.00000000 0.50000000 0.50000000 1.0
Pb Pb14 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
5.272443389127803,
3.7281804738744517,
9.132139830000002
],
[
1.7574811297092678,
1.2427268246248178,
3.0440466100000005
],
[
3.5149622594185352,
2.485453649249635,
6.088093220000001
],
[
0,
0,
0
]
] |
[
[
5.272443389127803,
0,
3.044046610000001
],
[
1.7574811297092676,
4.970907298499269,
3.0440466100000005
],
[
0,
0,
6.08809322
]
] |
[
56,
56,
48,
82
] |
[
1,
1,
1
] | -0.487727
| 0
| 0
| 225
| 225
|
[
"Ba",
"Cd",
"Pb"
] |
mp-1008903
|
mp-1008903
|
MgAgSb
|
# generated using pymatgen
data_MgAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64484020
_cell_length_b 4.64484020
_cell_length_c 4.64484020
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgSb
_chemical_formula_sum 'Mg1 Ag1 Sb1'
_cell_volume 70.85937749
_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 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgAgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56879601
_cell_length_b 6.56879601
_cell_length_c 6.56879601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgAgSb
_chemical_formula_sum 'Mg4 Ag4 Sb4'
_cell_volume 283.43751071
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag5 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag6 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag7 1 0.25000000 0.75000000 0.25000000 1.0
Sb Sb8 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb9 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb10 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.6816997398127955,
1.8962480711278271,
4.644840199999999
],
[
4.022549609719193,
2.8443721066917416,
6.9672602999999995
],
[
0,
0,
0
]
] |
[
[
4.022549609719193,
0,
2.3224200999999995
],
[
1.3408498699063967,
3.792496142255655,
2.3224201
],
[
0,
0,
4.644840199999999
]
] |
[
12,
47,
51
] |
[
1,
1,
1
] | -0.29203
| 0
| 0
| 216
| 216
|
[
"Mg",
"Ag",
"Sb"
] |
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