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-627
|
mp-627
|
NpSe
|
# generated using pymatgen
data_NpSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.10685780
_cell_length_b 4.10685780
_cell_length_c 4.10685780
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSe
_chemical_formula_sum 'Np1 Se1'
_cell_volume 48.97946074
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Se Se1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_NpSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80797400
_cell_length_b 5.80797400
_cell_length_c 5.80797400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpSe
_chemical_formula_sum 'Np4 Se4'
_cell_volume 195.91784291
_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
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
],
[
2.3710954563535145,
1.6766176760281821,
4.106857800000001
]
] |
[
[
3.5566431845302713,
0,
2.0534289000000006
],
[
1.1855477281767572,
3.353235352056363,
2.0534289000000006
],
[
0,
0,
4.1068578
]
] |
[
93,
34
] |
[
1,
1,
1
] | -1.298973
| 0
| 0
| 225
| 225
|
[
"Np",
"Se"
] |
mp-1217249
|
mp-1217249
|
UCu2(SiNi4)2
|
# generated using pymatgen
data_UCu2(SiNi4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.13816702
_cell_length_b 6.30248365
_cell_length_c 6.19360775
_cell_angle_alpha 81.26781474
_cell_angle_beta 49.94780974
_cell_angle_gamma 48.78437552
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu2(SiNi4)2
_chemical_formula_sum 'U1 Cu2 Si2 Ni8'
_cell_volume 161.19372479
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu1 1 0.00000000 0.00000000 0.50000000 1
Cu Cu2 1 0.50000000 0.50000000 0.00000000 1
Si Si3 1 0.00000000 0.50000000 0.00000000 1
Si Si4 1 0.50000000 0.00000000 0.50000000 1
Ni Ni5 1 0.72214000 0.50548700 0.49451300 1
Ni Ni6 1 0.27786000 0.49451300 0.50548700 1
Ni Ni7 1 0.50548700 0.72214000 0.27786000 1
Ni Ni8 1 0.49451300 0.27786000 0.72214000 1
Ni Ni9 1 0.65402600 0.99367000 0.00633000 1
Ni Ni10 1 0.34597400 0.00633000 0.99367000 1
Ni Ni11 1 0.99367000 0.65402600 0.34597400 1
Ni Ni12 1 0.00633000 0.34597400 0.65402600 1
|
# generated using pymatgen
data_UCu2(SiNi4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.86874000
_cell_length_b 11.39028000
_cell_length_c 11.62671800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCu2(SiNi4)2
_chemical_formula_sum 'U4 Cu8 Si8 Ni32'
_cell_volume 644.77489923
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.00000000 0.00000000 0.00000000 1.0
U U1 1 0.00000000 0.50000000 0.50000000 1.0
U U2 1 0.50000000 0.00000000 0.50000000 1.0
U U3 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.75000000 0.25000000 0.00000000 1.0
Cu Cu5 1 0.25000000 0.25000000 0.00000000 1.0
Cu Cu6 1 0.75000000 0.75000000 0.50000000 1.0
Cu Cu7 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu8 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu9 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu10 1 0.25000000 0.75000000 0.00000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.00000000 1.0
Si Si12 1 0.25000000 0.00000000 0.25000000 1.0
Si Si13 1 0.75000000 0.00000000 0.25000000 1.0
Si Si14 1 0.25000000 0.50000000 0.75000000 1.0
Si Si15 1 0.75000000 0.50000000 0.75000000 1.0
Si Si16 1 0.75000000 0.00000000 0.75000000 1.0
Si Si17 1 0.25000000 0.00000000 0.75000000 1.0
Si Si18 1 0.75000000 0.50000000 0.25000000 1.0
Si Si19 1 0.25000000 0.50000000 0.25000000 1.0
Ni Ni20 1 0.00000000 0.10832650 0.38618650 1.0
Ni Ni21 1 0.00000000 0.39167350 0.11381350 1.0
Ni Ni22 1 0.50000000 0.39167350 0.38618650 1.0
Ni Ni23 1 0.50000000 0.10832650 0.11381350 1.0
Ni Ni24 1 0.50000000 0.33017800 0.17615200 1.0
Ni Ni25 1 0.50000000 0.16982200 0.32384800 1.0
Ni Ni26 1 0.00000000 0.16982200 0.17615200 1.0
Ni Ni27 1 0.00000000 0.33017800 0.32384800 1.0
Ni Ni28 1 0.00000000 0.60832650 0.88618650 1.0
Ni Ni29 1 0.00000000 0.89167350 0.61381350 1.0
Ni Ni30 1 0.50000000 0.89167350 0.88618650 1.0
Ni Ni31 1 0.50000000 0.60832650 0.61381350 1.0
Ni Ni32 1 0.50000000 0.83017800 0.67615200 1.0
Ni Ni33 1 0.50000000 0.66982200 0.82384800 1.0
Ni Ni34 1 0.00000000 0.66982200 0.67615200 1.0
Ni Ni35 1 0.00000000 0.83017800 0.82384800 1.0
Ni Ni36 1 0.50000000 0.10832650 0.88618650 1.0
Ni Ni37 1 0.50000000 0.39167350 0.61381350 1.0
Ni Ni38 1 0.00000000 0.39167350 0.88618650 1.0
Ni Ni39 1 0.00000000 0.10832650 0.61381350 1.0
Ni Ni40 1 0.00000000 0.33017800 0.67615200 1.0
Ni Ni41 1 0.00000000 0.16982200 0.82384800 1.0
Ni Ni42 1 0.50000000 0.16982200 0.67615200 1.0
Ni Ni43 1 0.50000000 0.33017800 0.82384800 1.0
Ni Ni44 1 0.50000000 0.60832650 0.38618650 1.0
Ni Ni45 1 0.50000000 0.89167350 0.11381350 1.0
Ni Ni46 1 0.00000000 0.89167350 0.38618650 1.0
Ni Ni47 1 0.00000000 0.60832650 0.11381350 1.0
Ni Ni48 1 0.00000000 0.83017800 0.17615200 1.0
Ni Ni49 1 0.00000000 0.66982200 0.32384800 1.0
Ni Ni50 1 0.50000000 0.66982200 0.17615200 1.0
Ni Ni51 1 0.50000000 0.83017800 0.32384800 1.0
|
[
[
0,
0,
0
],
[
3.368164248887073,
2.8475700004445863,
1.4104337938175444
],
[
1.1227214146102653,
2.8475700004445863,
0.4701445960070192
],
[
2.245442834276808,
1.686537620581103e-17,
4.091531022346524
],
[
0,
0,
3.1512418245359983
],
[
5.002009080630723,
4.46127083427653,
6.962481803795091
],
[
1.7343194171434229,
1.2338691666126411,
2.160869432911994
],
[
2.756566249219278,
1.2338691666126411,
6.022192609269402
],
[
3.97976224855487,
4.46127083427653,
3.1011586274376857
],
[
3.6998071745492247,
1.9343201304620026,
3.7697009476095316
],
[
3.036521323224922,
3.7608198704271687,
5.353650289097556
],
[
5.945250007204424,
3.7608198704271687,
4.709990143561052
],
[
0.7910784905697221,
1.9343201304620026,
4.413361093146033
]
] |
[
[
4.490885668553616,
0,
1.8805783956210518
],
[
2.2454428292205306,
5.695140000889173,
0.9402891920140369
],
[
0,
0,
6.302483649071997
]
] |
[
92,
29,
29,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.270196
| 0
| 0.073318
| 69
| 69
|
[
"Cu",
"Ni",
"Si",
"U"
] |
mp-1080147
|
mp-1080147
|
Ni3Sn
|
# generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24566100
_cell_length_b 4.56261100
_cell_length_c 5.31332900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sn
_chemical_formula_sum 'Ni6 Sn2'
_cell_volume 102.92608783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.16452800 0.74688100 1
Ni Ni1 1 0.50000000 0.16452800 0.25311900 1
Ni Ni2 1 0.00000000 0.83547200 0.75311900 1
Ni Ni3 1 0.00000000 0.83547200 0.24688100 1
Ni Ni4 1 0.00000000 0.30784900 0.50000000 1
Ni Ni5 1 0.50000000 0.69215100 0.00000000 1
Sn Sn6 1 0.50000000 0.66624100 0.50000000 1
Sn Sn7 1 0.00000000 0.33375900 0.00000000 1
|
# generated using pymatgen
data_Ni3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.24566100
_cell_length_b 4.56261100
_cell_length_c 5.31332900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ni3Sn
_chemical_formula_sum 'Ni6 Sn2'
_cell_volume 102.92608783
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.83547200 0.74688100 1.0
Ni Ni1 1 0.50000000 0.83547200 0.25311900 1.0
Ni Ni2 1 0.00000000 0.16452800 0.75311900 1.0
Ni Ni3 1 0.00000000 0.16452800 0.24688100 1.0
Ni Ni4 1 0.00000000 0.69215100 0.50000000 1.0
Ni Ni5 1 0.50000000 0.30784900 0.00000000 1.0
Sn Sn6 1 0.50000000 0.33375900 0.50000000 1.0
Sn Sn7 1 0.00000000 0.66624100 0.00000000 1.0
|
[
[
2.1228305,
0.750677262608,
3.9684244768490005
],
[
2.1228305,
0.750677262608,
1.3449045231510002
],
[
-2.33413622502946e-16,
3.811933737392,
4.001569023151
],
[
-2.33413622502946e-16,
3.811933737392,
1.3117599768490003
],
[
-8.600665285480474e-17,
1.404595233739,
2.6566645
],
[
2.1228305,
3.1580157662610002,
3.2335857383828927e-16
],
[
2.1228305,
3.0397985152510003,
2.6566645000000007
],
[
-9.324537175747452e-17,
1.522812484749,
9.324537175747452e-17
]
] |
[
[
4.245661,
0,
2.5997175769573753e-16
],
[
-2.7937934784522524e-16,
4.562611,
2.7937934784522524e-16
],
[
0,
0,
5.313329
]
] |
[
28,
28,
28,
28,
28,
28,
50,
50
] |
[
1,
1,
1
] | -0.176324
| 0
| 0.00888
| 59
| 59
|
[
"Ni",
"Sn"
] |
mp-1183501
|
mp-1183501
|
Ca3Cd
|
# generated using pymatgen
data_Ca3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15970800
_cell_length_b 5.15970800
_cell_length_c 5.15970800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Cd
_chemical_formula_sum 'Ca3 Cd1'
_cell_volume 137.36477329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15970800
_cell_length_b 5.15970800
_cell_length_c 5.15970800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Cd
_chemical_formula_sum 'Ca3 Cd1'
_cell_volume 137.36477329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.579704971683748e-16,
2.579854,
2.579854
],
[
2.579854,
0,
2.579854
],
[
2.579854,
2.579854,
3.159409943367496e-16
],
[
0,
0,
0
]
] |
[
[
5.159708,
0,
3.159409943367496e-16
],
[
-3.159409943367496e-16,
5.159708,
3.159409943367496e-16
],
[
0,
0,
5.159708
]
] |
[
20,
20,
20,
48
] |
[
1,
1,
1
] | -0.123384
| 0
| 0.056828
| 221
| 221
|
[
"Ca",
"Cd"
] |
mp-675006
|
mp-675006
|
FeOF
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78896300
_cell_length_b 4.78896300
_cell_length_c 6.02034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 89.99897108
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe4 O4 F4'
_cell_volume 138.07166410
_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 0.45855700 0.54144300 0.25000000 1
Fe Fe1 1 0.54144300 0.45855700 0.75000000 1
Fe Fe2 1 0.04145600 0.04145600 0.00000000 1
Fe Fe3 1 0.95854400 0.95854400 0.50000000 1
O O4 1 0.17985000 0.82015000 0.25000000 1
O O5 1 0.67984800 0.67984800 0.50000000 1
O O6 1 0.82015000 0.17985000 0.75000000 1
O O7 1 0.32015200 0.32015200 0.00000000 1
F F8 1 0.79575700 0.20424300 0.25000000 1
F F9 1 0.29576400 0.29576400 0.50000000 1
F F10 1 0.20424300 0.79575700 0.75000000 1
F F11 1 0.70423600 0.70423600 0.00000000 1
|
# generated using pymatgen
data_FeOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78896300
_cell_length_b 4.78896300
_cell_length_c 6.02034800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeOF
_chemical_formula_sum 'Fe4 O4 F4'
_cell_volume 138.07166411
_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 0.45855050 0.54144950 0.25000000 1.0
Fe Fe1 1 0.54144950 0.45855050 0.75000000 1.0
Fe Fe2 1 0.04144950 0.04144950 0.00000000 1.0
Fe Fe3 1 0.95855050 0.95855050 0.50000000 1.0
O O4 1 0.17984350 0.82015650 0.25000000 1.0
O O5 1 0.67984350 0.67984350 0.50000000 1.0
O O6 1 0.82015650 0.17984350 0.75000000 1.0
O O7 1 0.32015650 0.32015650 0.00000000 1.0
F F8 1 0.79575050 0.20424950 0.25000000 1.0
F F9 1 0.29575050 0.29575050 0.50000000 1.0
F F10 1 0.20424950 0.79575050 0.75000000 1.0
F F11 1 0.70424950 0.70424950 0.00000000 1.0
|
[
[
2.196059070704189,
2.592950493190898,
4.515261000000001
],
[
2.592989929693247,
2.1960125060369022,
1.5050870000000003
],
[
4.590514185036961,
4.590431749131812,
6.020348000000001
],
[
0.19853481536047635,
0.1985312500959874,
3.010174
],
[
0.8613655287759574,
3.9276680038166805,
4.515261000000001
],
[
1.5332236155752395,
1.533196082128779,
3.010174
],
[
3.927683471621479,
0.8612949954111198,
1.5050870000000003
],
[
3.2558253848221965,
3.255766917099022,
6.020348
],
[
3.810868394970174,
0.9781121698512835,
4.515261000000001
],
[
3.3726207118438887,
3.3725601467241897,
3.0101740000000006
],
[
0.9781806054272627,
3.810850829376517,
1.5050870000000003
],
[
1.4164282885535475,
1.4164028525036114,
6.020348
]
] |
[
[
4.788963,
0,
2.932394104592553e-16
],
[
0.0000860003974366061,
4.788962999227801,
2.932394104592553e-16
],
[
0,
0,
6.020348
]
] |
[
26,
26,
26,
26,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.09479
| 0
| 0.026326
| 92
| 92
|
[
"F",
"Fe",
"O"
] |
mp-978992
|
mp-978992
|
SnH4
|
# generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05011200
_cell_length_b 4.64418000
_cell_length_c 6.21304130
_cell_angle_alpha 87.46642823
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnH4
_chemical_formula_sum 'Sn2 H8'
_cell_volume 116.74964896
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.25000000 0.23957100 0.57224800 1
Sn Sn1 1 0.75000000 0.76042900 0.42775200 1
H H2 1 0.25000000 0.37048200 0.00966600 1
H H3 1 0.25000000 0.36329200 0.13092400 1
H H4 1 0.75000000 0.13471500 0.93254700 1
H H5 1 0.75000000 0.12415800 0.05462000 1
H H6 1 0.25000000 0.87584200 0.94538000 1
H H7 1 0.25000000 0.86528500 0.06745300 1
H H8 1 0.75000000 0.63670800 0.86907600 1
H H9 1 0.75000000 0.62951800 0.99033400 1
|
# generated using pymatgen
data_SnH4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64418000
_cell_length_b 4.05011200
_cell_length_c 6.21304130
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.53357177
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SnH4
_chemical_formula_sum 'Sn2 H8'
_cell_volume 116.74964899
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.76042900 0.75000000 0.57224800 1.0
Sn Sn1 1 0.23957100 0.25000000 0.42775200 1.0
H H2 1 0.62951800 0.75000000 0.00966600 1.0
H H3 1 0.63670800 0.75000000 0.13092400 1.0
H H4 1 0.86528500 0.25000000 0.93254700 1.0
H H5 1 0.87584200 0.25000000 0.05462000 1.0
H H6 1 0.12415800 0.75000000 0.94538000 1.0
H H7 1 0.13471500 0.75000000 0.06745300 1.0
H H8 1 0.36329200 0.25000000 0.86907600 1.0
H H9 1 0.37048200 0.25000000 0.99033400 1.0
|
[
[
3.0375840000000003,
3.5281170155264587,
3.399288290707014
],
[
1.012528,
1.1115232605893373,
2.608458146609703
],
[
3.0375840000000003,
2.920737067339864,
-0.06918155416085502
],
[
3.0375840000000003,
2.9540960809251366,
0.6827233377318523
],
[
1.0125279999999999,
4.014611136318856,
5.616314459934195
],
[
1.0125279999999999,
4.063591818713811,
0.1595504526837478
],
[
3.0375840000000003,
0.576048457401985,
5.848195984632969
],
[
3.0375840000000003,
0.6250291397969401,
0.39143197738252167
],
[
1.012528,
1.6855441951906596,
5.325023099584865
],
[
1.012528,
1.7189032087759322,
6.0769279914775725
]
] |
[
[
4.050112,
0,
2.4799783484941427e-16
],
[
-2.840960306670176e-16,
4.639640276115796,
-0.2052948626832834
],
[
0,
0,
6.2130413
]
] |
[
50,
50,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | 0.056203
| 0
| 0.056203
| 11
| 11
|
[
"Sn",
"H"
] |
mp-1213688
|
mp-1213688
|
CsCaI3
|
# generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60430000
_cell_length_b 8.94568500
_cell_length_c 12.32157700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaI3
_chemical_formula_sum 'Cs4 Ca4 I12'
_cell_volume 948.40850756
_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 0.02237700 0.43472700 0.25000000 1
Cs Cs1 1 0.97762300 0.56527300 0.75000000 1
Cs Cs2 1 0.52237700 0.06527300 0.75000000 1
Cs Cs3 1 0.47762300 0.93472700 0.25000000 1
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1
Ca Ca6 1 0.00000000 0.00000000 0.50000000 1
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1
I I8 1 0.29366000 0.20962600 0.03803800 1
I I9 1 0.70634000 0.79037400 0.96196200 1
I I10 1 0.79366000 0.29037400 0.96196200 1
I I11 1 0.70634000 0.79037400 0.53803800 1
I I12 1 0.20634000 0.70962600 0.03803800 1
I I13 1 0.29366000 0.20962600 0.46196200 1
I I14 1 0.20634000 0.70962600 0.46196200 1
I I15 1 0.79366000 0.29037400 0.53803800 1
I I16 1 0.57668100 0.51240600 0.25000000 1
I I17 1 0.42331900 0.48759400 0.75000000 1
I I18 1 0.07668100 0.98759400 0.75000000 1
I I19 1 0.92331900 0.01240600 0.25000000 1
|
# generated using pymatgen
data_CsCaI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60430000
_cell_length_b 8.94568500
_cell_length_c 12.32157700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCaI3
_chemical_formula_sum 'Cs4 Ca4 I12'
_cell_volume 948.40850756
_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 0.02237700 0.43472700 0.25000000 1.0
Cs Cs1 1 0.97762300 0.56527300 0.75000000 1.0
Cs Cs2 1 0.52237700 0.06527300 0.75000000 1.0
Cs Cs3 1 0.47762300 0.93472700 0.25000000 1.0
Ca Ca4 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca6 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca7 1 0.50000000 0.50000000 0.50000000 1.0
I I8 1 0.29366000 0.20962600 0.03803800 1.0
I I9 1 0.70634000 0.79037400 0.96196200 1.0
I I10 1 0.79366000 0.29037400 0.96196200 1.0
I I11 1 0.70634000 0.79037400 0.53803800 1.0
I I12 1 0.20634000 0.70962600 0.03803800 1.0
I I13 1 0.29366000 0.20962600 0.46196200 1.0
I I14 1 0.20634000 0.70962600 0.46196200 1.0
I I15 1 0.79366000 0.29037400 0.53803800 1.0
I I16 1 0.57668100 0.51240600 0.25000000 1.0
I I17 1 0.42331900 0.48759400 0.75000000 1.0
I I18 1 0.07668100 0.98759400 0.75000000 1.0
I I19 1 0.92331900 0.01240600 0.25000000 1.0
|
[
[
0.19253842109999977,
3.8889308029949996,
3.0803942500000003
],
[
8.4117615789,
5.056754197005,
9.24118275
],
[
4.4946884211,
0.5839116970049999,
9.24118275
],
[
4.109611578899999,
8.361773302995,
3.0803942500000008
],
[
0,
0,
0
],
[
4.30215,
4.4728425,
5.373133238833515e-16
],
[
0,
0,
6.1607885
],
[
4.30215,
4.4728425,
6.160788500000001
],
[
2.5267387379999997,
1.8752481638099998,
0.4686881459260003
],
[
6.077561262,
7.07043683619,
11.852888854074001
],
[
6.828888738000001,
2.59759433619,
11.852888854074
],
[
6.077561262,
7.07043683619,
6.629476645926001
],
[
1.7754112619999995,
6.348090663809999,
0.4686881459260005
],
[
2.5267387379999997,
1.8752481638099998,
5.692100354074
],
[
1.7754112619999995,
6.348090663809999,
5.692100354074
],
[
6.828888738000001,
2.59759433619,
6.629476645926
],
[
4.9619363283,
4.58382266811,
3.0803942500000003
],
[
3.6423636716999996,
4.36186233189,
9.24118275
],
[
0.6597863282999995,
8.834704831889999,
9.24118275
],
[
7.9445136717,
0.11098016811,
3.0803942500000003
]
] |
[
[
8.6043,
0,
5.268614226951786e-16
],
[
-5.477652250715244e-16,
8.945685,
5.477652250715244e-16
],
[
0,
0,
12.321577
]
] |
[
55,
55,
55,
55,
20,
20,
20,
20,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.833279
| 3.9934
| 0.01024
| 62
| 62
|
[
"Ca",
"Cs",
"I"
] |
mp-643084
|
mp-643084
|
Gd2O3
|
# generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44239038
_cell_length_b 7.44239038
_cell_length_c 8.82555260
_cell_angle_alpha 79.54280528
_cell_angle_beta 79.54280528
_cell_angle_gamma 27.84278281
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2O3
_chemical_formula_sum 'Gd6 O9'
_cell_volume 224.28415461
_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
Gd Gd0 1 0.03089300 0.03089300 0.18593200 1
Gd Gd1 1 0.69181700 0.69181700 0.86305000 1
Gd Gd2 1 0.30818300 0.30818300 0.13695000 1
Gd Gd3 1 0.63476900 0.63476900 0.50881900 1
Gd Gd4 1 0.96910700 0.96910700 0.81406800 1
Gd Gd5 1 0.36523100 0.36523100 0.49118100 1
O O6 1 0.12645500 0.12645500 0.71582800 1
O O7 1 0.17533200 0.17533200 0.02977900 1
O O8 1 0.52961500 0.52961500 0.34215300 1
O O9 1 0.79422000 0.79422000 0.62414400 1
O O10 1 0.47038500 0.47038500 0.65784700 1
O O11 1 0.87354500 0.87354500 0.28417200 1
O O12 1 0.50000000 0.50000000 0.00000000 1
O O13 1 0.82466800 0.82466800 0.97022100 1
O O14 1 0.20578000 0.20578000 0.37585600 1
|
# generated using pymatgen
data_Gd2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.44756600
_cell_length_b 3.58113600
_cell_length_c 8.82555260
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.77738024
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2O3
_chemical_formula_sum 'Gd12 O18'
_cell_volume 448.56830926
_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
Gd Gd0 1 0.53089300 0.50000000 0.81406800 1.0
Gd Gd1 1 0.69181700 0.00000000 0.13695000 1.0
Gd Gd2 1 0.80818300 0.50000000 0.86305000 1.0
Gd Gd3 1 0.63476900 0.00000000 0.49118100 1.0
Gd Gd4 1 0.96910700 0.00000000 0.18593200 1.0
Gd Gd5 1 0.86523100 0.50000000 0.50881900 1.0
Gd Gd6 1 0.03089300 0.00000000 0.81406800 1.0
Gd Gd7 1 0.19181700 0.50000000 0.13695000 1.0
Gd Gd8 1 0.30818300 0.00000000 0.86305000 1.0
Gd Gd9 1 0.13476900 0.50000000 0.49118100 1.0
Gd Gd10 1 0.46910700 0.50000000 0.18593200 1.0
Gd Gd11 1 0.36523100 0.00000000 0.50881900 1.0
O O12 1 0.62645500 0.50000000 0.28417200 1.0
O O13 1 0.67533200 0.50000000 0.97022100 1.0
O O14 1 0.52961500 0.00000000 0.65784700 1.0
O O15 1 0.79422000 0.00000000 0.37585600 1.0
O O16 1 0.97038500 0.50000000 0.34215300 1.0
O O17 1 0.87354500 0.00000000 0.71582800 1.0
O O18 1 0.00000000 0.50000000 0.00000000 1.0
O O19 1 0.82466800 0.00000000 0.02977900 1.0
O O20 1 0.70578000 0.50000000 0.62414400 1.0
O O21 1 0.12645500 0.00000000 0.28417200 1.0
O O22 1 0.17533200 0.00000000 0.97022100 1.0
O O23 1 0.02961500 0.50000000 0.65784700 1.0
O O24 1 0.29422000 0.50000000 0.37585600 1.0
O O25 1 0.47038500 0.00000000 0.34215300 1.0
O O26 1 0.37354500 0.50000000 0.71582800 1.0
O O27 1 0.50000000 0.00000000 0.00000000 1.0
O O28 1 0.32466800 0.50000000 0.02977900 1.0
O O29 1 0.20578000 0.00000000 0.62414400 1.0
|
[
[
1.7905679996955122,
6.6579078436877746,
0.37361271426340587
],
[
-2.3593612485713586e-15,
4.37395735512629,
6.784305676062145
],
[
1.7905679996955133,
2.722406420822238,
0.6904464330479371
],
[
-3.1702610319249356e-15,
5.183624076506914,
3.5039004202029678
],
[
-1.927833790911941e-16,
0.4384559322607536,
7.101139394846675
],
[
1.7905679996955142,
1.9127396994416155,
3.9708516889071124
],
[
1.7905679996955126,
5.301622413373387,
5.308408127813851
],
[
1.7905679996955126,
4.6079244688193155,
-0.6143072566770961
],
[
-3.246994839510727e-15,
6.6760461494991,
1.748896720933291
],
[
-1.2683232296465671e-15,
2.920579475629377,
4.952480251943745
],
[
1.7905679996955148,
0.4203176264494307,
5.72585538817679
],
[
-8.051546477458095e-16,
1.7947413625751427,
2.1663439812962304
],
[
1.7905679996955148,
0,
1.6747793512275907e-16
],
[
-1.4362094030693334e-15,
2.488439307129216,
8.089059365787177
],
[
1.7905679996955128,
4.175784300319153,
2.5222718571663365
]
] |
[
[
3.5811359993910297,
0,
2.192813369482791e-16
],
[
-1.790567999695518,
7.0963637759485305,
-1.3508004908899187
],
[
0,
0,
8.8255526
]
] |
[
64,
64,
64,
64,
64,
64,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.85514
| 2.8556
| 0.040271
| 12
| 12
|
[
"Gd",
"O"
] |
mp-34293
|
mp-34293
|
CsTaN2
|
# generated using pymatgen
data_CsTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29363001
_cell_length_b 6.29363001
_cell_length_c 6.29363001
_cell_angle_alpha 120.08739971
_cell_angle_beta 120.08739971
_cell_angle_gamma 89.84868580
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaN2
_chemical_formula_sum 'Cs2 Ta2 N4'
_cell_volume 176.04061701
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1
Cs Cs1 1 0.25000000 0.75000000 0.50000000 1
Ta Ta2 1 0.00000000 0.00000000 0.00000000 1
Ta Ta3 1 0.75000000 0.25000000 0.50000000 1
N N4 1 0.91858600 0.12500000 0.29358600 1
N N5 1 0.87500000 0.16858600 0.79358600 1
N N6 1 0.37500000 0.08141400 0.20641400 1
N N7 1 0.83141400 0.62500000 0.70641400 1
|
# generated using pymatgen
data_CsTaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28531400
_cell_length_b 6.28531400
_cell_length_c 8.91228201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsTaN2
_chemical_formula_sum 'Cs4 Ta4 N8'
_cell_volume 352.08123475
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.50000000 0.00000000 1.0
Cs Cs1 1 0.50000000 0.00000000 0.25000000 1.0
Cs Cs2 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs3 1 0.00000000 0.50000000 0.75000000 1.0
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta5 1 0.00000000 0.50000000 0.25000000 1.0
Ta Ta6 1 0.50000000 0.50000000 0.50000000 1.0
Ta Ta7 1 0.50000000 0.00000000 0.75000000 1.0
N N8 1 0.25000000 0.45641400 0.37500000 1.0
N N9 1 0.95641400 0.25000000 0.12500000 1.0
N N10 1 0.04358600 0.75000000 0.12500000 1.0
N N11 1 0.75000000 0.54358600 0.37500000 1.0
N N12 1 0.75000000 0.95641400 0.87500000 1.0
N N13 1 0.45641400 0.75000000 0.62500000 1.0
N N14 1 0.54358600 0.25000000 0.62500000 1.0
N N15 1 0.25000000 0.04358600 0.87500000 1.0
|
[
[
1.8184053988638054,
2.568224565039572,
3.155125516621994
],
[
0.004789628302756754,
3.8523368475593585,
0.008310511489319257
],
[
0,
0,
0
],
[
3.6320211694248528,
1.2841122825197857,
0.008310511754669665
],
[
3.8717695152424563,
3.210280706299465,
-0.12432908933747888
],
[
4.617668550941847,
0.41817886947626326,
-1.4283021338190534
],
[
1.7371710884759564,
0.8659334130435226,
-0.13263960098260447
],
[
4.301475523039152,
0.6420561412598927,
1.7185128711578148
]
] |
[
[
5.445636939985901,
0,
-3.1385044931126553
],
[
-1.8088261422582916,
5.136449130079145,
-3.1385044936433553
],
[
0,
0,
6.29363001
]
] |
[
55,
55,
73,
73,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.090536
| 2.2255
| 0
| 122
| 122
|
[
"Cs",
"Ta",
"N"
] |
mp-569147
|
mp-569147
|
UP2
|
# generated using pymatgen
data_UP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.60555732
_cell_length_b 8.60555732
_cell_length_c 8.60555732
_cell_angle_alpha 143.65434126
_cell_angle_beta 143.65434126
_cell_angle_gamma 52.34448750
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP2
_chemical_formula_sum 'U4 P8'
_cell_volume 222.53855004
_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 0.99603800 0.99603800 0.00000000 1
U U1 1 0.50854000 0.50854000 0.00000000 1
U U2 1 0.21891700 0.71891700 0.50000000 1
U U3 1 0.71891700 0.21891700 0.50000000 1
P P4 1 0.03816700 0.53816700 0.50000000 1
P P5 1 0.53816700 0.03816700 0.50000000 1
P P6 1 0.17754100 0.17754100 0.00000000 1
P P7 1 0.68617400 0.68617400 0.00000000 1
P P8 1 0.58710500 0.58710500 0.45298700 1
P P9 1 0.58710500 0.13411700 0.00000000 1
P P10 1 0.13411700 0.58710500 0.00000000 1
P P11 1 0.13411700 0.13411700 0.54701300 1
|
# generated using pymatgen
data_UP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36787800
_cell_length_b 5.36787800
_cell_length_c 15.44649600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UP2
_chemical_formula_sum 'U8 P16'
_cell_volume 445.07710016
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.50000000 0.49603800 1.0
U U1 1 0.50000000 0.50000000 0.00854000 1.0
U U2 1 0.00000000 0.50000000 0.21891700 1.0
U U3 1 0.50000000 0.00000000 0.21891700 1.0
U U4 1 0.00000000 0.00000000 0.99603800 1.0
U U5 1 0.00000000 0.00000000 0.50854000 1.0
U U6 1 0.50000000 0.00000000 0.71891700 1.0
U U7 1 0.00000000 0.50000000 0.71891700 1.0
P P8 1 0.00000000 0.50000000 0.03816700 1.0
P P9 1 0.50000000 0.00000000 0.03816700 1.0
P P10 1 0.00000000 0.00000000 0.17754100 1.0
P P11 1 0.50000000 0.50000000 0.18617400 1.0
P P12 1 0.77350650 0.22649350 0.36061150 1.0
P P13 1 0.77350650 0.77350650 0.36061150 1.0
P P14 1 0.22649350 0.22649350 0.36061150 1.0
P P15 1 0.22649350 0.77350650 0.36061150 1.0
P P16 1 0.50000000 0.00000000 0.53816700 1.0
P P17 1 0.00000000 0.50000000 0.53816700 1.0
P P18 1 0.50000000 0.50000000 0.67754100 1.0
P P19 1 0.00000000 0.00000000 0.68617400 1.0
P P20 1 0.27350650 0.72649350 0.86061150 1.0
P P21 1 0.27350650 0.27350650 0.86061150 1.0
P P22 1 0.72649350 0.72649350 0.86061150 1.0
P P23 1 0.72649350 0.27350650 0.86061150 1.0
|
[
[
4.532543856965695,
5.050344876586291,
5.202318189613173
],
[
2.3141485094156398,
2.578518473732119,
-1.5557690472045016
],
[
0.7214201716004423,
3.645221153852351,
2.1977238913640567
],
[
3.5462621211971883,
1.1100041859323049,
2.197723891536195
],
[
-0.1010959393778031,
2.7287402199492545,
-0.30797719470151746
],
[
2.7237460102189424,
0.19352325202920856,
-0.30797719452937794
],
[
0.8079133214892872,
0.9002099114029853,
2.461215361112962
],
[
3.1224850342151393,
3.4791999354911374,
0.9067355543012907
],
[
2.9206057178653086,
0.6800364586070009,
4.999085074477619
],
[
2.671664295080955,
2.976877115901396,
4.240704949466585
],
[
0.6103092296324719,
0.6800313881730647,
5.757451336532776
],
[
0.3613678068481186,
2.976872045467461,
4.999071211521743
]
] |
[
[
5.100128563644451,
0,
-1.6741573583739946
],
[
-0.549555335549041,
5.070433935840091,
-1.6741573587182725
],
[
0,
0,
8.60555732
]
] |
[
92,
92,
92,
92,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.80029
| 0
| 0
| 107
| 107
|
[
"P",
"U"
] |
mp-1112606
|
mp-1112606
|
Cs3BiF6
|
# generated using pymatgen
data_Cs3BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.22178479
_cell_length_b 7.22178479
_cell_length_c 7.22178479
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BiF6
_chemical_formula_sum 'Cs3 Bi1 F6'
_cell_volume 266.32910500
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77691800 0.22308200 0.22308200 1
F F5 1 0.22308200 0.22308200 0.77691800 1
F F6 1 0.22308200 0.77691800 0.77691800 1
F F7 1 0.22308200 0.77691800 0.22308200 1
F F8 1 0.77691800 0.22308200 0.77691800 1
F F9 1 0.77691800 0.77691800 0.22308200 1
|
# generated using pymatgen
data_Cs3BiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.21314599
_cell_length_b 10.21314599
_cell_length_c 10.21314599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3BiF6
_chemical_formula_sum 'Cs12 Bi4 F24'
_cell_volume 1065.31641830
_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 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.22308200 0.00000000 1.0
F F17 1 0.72308200 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77691800 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72308200 1.0
F F20 1 0.00000000 0.50000000 0.27691800 1.0
F F21 1 0.77691800 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72308200 0.50000000 1.0
F F23 1 0.72308200 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27691800 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22308200 1.0
F F26 1 0.00000000 0.00000000 0.77691800 1.0
F F27 1 0.77691800 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22308200 0.50000000 1.0
F F29 1 0.22308200 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77691800 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22308200 1.0
F F32 1 0.50000000 0.50000000 0.77691800 1.0
F F33 1 0.27691800 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72308200 0.00000000 1.0
F F35 1 0.22308200 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27691800 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72308200 1.0
F F38 1 0.50000000 0.00000000 0.27691800 1.0
F F39 1 0.27691800 0.50000000 0.00000000 1.0
|
[
[
2.084749696268022,
1.4741406473077117,
3.610892394999999
],
[
6.254249088804068,
4.42242194192314,
10.832677185
],
[
4.169499392536045,
2.948281294615426,
7.221784789999999
],
[
0,
0,
0
],
[
3.0148899597537477,
4.5811456137000555,
5.221942589522779
],
[
1.8602805269714517,
1.315416975530797,
7.221784789999999
],
[
5.324108825318343,
1.3154169755307963,
9.221626990477219
],
[
3.014889959753749,
4.5811456137000555,
9.221626990477219
],
[
5.3241088253183415,
1.3154169755307963,
5.2219425895227785
],
[
6.4787182581006375,
4.5811456137000555,
7.221784789999998
]
] |
[
[
6.254249088804068,
0,
3.610892394999999
],
[
2.0847496962680223,
5.896562589230855,
3.6108923950000005
],
[
0,
0,
7.221784789999999
]
] |
[
55,
55,
55,
83,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.885717
| 4.6185
| 0
| 225
| 225
|
[
"Bi",
"Cs",
"F"
] |
mp-1186430
|
mp-1186430
|
PaZnTc2
|
# generated using pymatgen
data_PaZnTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58972971
_cell_length_b 4.58972971
_cell_length_c 4.58972971
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZnTc2
_chemical_formula_sum 'Pa1 Zn1 Tc2'
_cell_volume 68.36697012
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.25000000 0.25000000 0.25000000 1
Zn Zn1 1 0.75000000 0.75000000 0.75000000 1
Tc Tc2 1 0.50000100 0.50000100 0.50000100 1
Tc Tc3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PaZnTc2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49085800
_cell_length_b 6.49085800
_cell_length_c 6.49085800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaZnTc2
_chemical_formula_sum 'Pa4 Zn4 Tc8'
_cell_volume 273.46788091
_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
Pa Pa0 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa1 1 0.00000000 0.50000000 0.00000000 1.0
Pa Pa2 1 0.50000000 0.00000000 0.00000000 1.0
Pa Pa3 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Tc Tc8 1 0.75000000 0.75000000 0.75000000 1.0
Tc Tc9 1 0.25000000 0.75000000 0.75000000 1.0
Tc Tc10 1 0.75000000 0.25000000 0.25000000 1.0
Tc Tc11 1 0.25000000 0.25000000 0.25000000 1.0
Tc Tc12 1 0.25000000 0.75000000 0.25000000 1.0
Tc Tc13 1 0.75000000 0.75000000 0.25000000 1.0
Tc Tc14 1 0.25000000 0.25000000 0.75000000 1.0
Tc Tc15 1 0.75000000 0.25000000 0.75000000 1.0
|
[
[
3.9748225253641847,
2.8106239616980533,
6.884594564999999
],
[
1.3249408417880615,
0.9368746538993507,
2.294864854999999
],
[
2.649892283102858,
1.8737455603000857,
4.589729709999999
],
[
0,
0,
0
]
] |
[
[
3.974822525364185,
0,
2.2948648549999997
],
[
1.324940841788061,
3.7474986155974044,
2.2948648549999997
],
[
0,
0,
4.58972971
]
] |
[
91,
30,
43,
43
] |
[
1,
1,
1
] | -0.097951
| 0
| 0
| 225
| 225
|
[
"Pa",
"Tc",
"Zn"
] |
mp-1120716
|
mp-1120716
|
CdHg3Te4
|
# generated using pymatgen
data_CdHg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66142600
_cell_length_b 6.66142600
_cell_length_c 6.66142600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg3Te4
_chemical_formula_sum 'Cd1 Hg3 Te4'
_cell_volume 295.59808989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.00000000 0.50000000 0.50000000 1
Hg Hg2 1 0.50000000 0.00000000 0.50000000 1
Hg Hg3 1 0.50000000 0.50000000 0.00000000 1
Te Te4 1 0.24939200 0.24939200 0.24939200 1
Te Te5 1 0.75060800 0.75060800 0.24939200 1
Te Te6 1 0.24939200 0.75060800 0.75060800 1
Te Te7 1 0.75060800 0.24939200 0.75060800 1
|
# generated using pymatgen
data_CdHg3Te4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66142600
_cell_length_b 6.66142600
_cell_length_c 6.66142600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdHg3Te4
_chemical_formula_sum 'Cd1 Hg3 Te4'
_cell_volume 295.59808989
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.24939200 0.24939200 0.24939200 1.0
Te Te5 1 0.75060800 0.75060800 0.24939200 1.0
Te Te6 1 0.24939200 0.75060800 0.75060800 1.0
Te Te7 1 0.75060800 0.24939200 0.75060800 1.0
|
[
[
0,
0,
0
],
[
-2.039473507164239e-16,
3.330713,
3.330713
],
[
3.330713,
0,
3.330713
],
[
3.330713,
3.330713,
4.078947014328478e-16
],
[
1.661306352992,
1.661306352992,
1.661306352992
],
[
5.000119647008,
5.000119647008,
1.6613063529920005
],
[
1.6613063529919998,
5.000119647008,
5.000119647008001
],
[
5.000119647008,
1.661306352992,
5.000119647008001
]
] |
[
[
6.661426,
0,
4.078947014328478e-16
],
[
-4.078947014328478e-16,
6.661426,
4.078947014328478e-16
],
[
0,
0,
6.661426
]
] |
[
48,
80,
80,
80,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.44802
| 0
| 0.003901
| 215
| 215
|
[
"Cd",
"Hg",
"Te"
] |
mp-1209893
|
mp-1209893
|
NbSBr
|
# generated using pymatgen
data_NbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.34942747
_cell_length_b 7.34942747
_cell_length_c 7.34942747
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSBr
_chemical_formula_sum 'Nb4 S4 Br4'
_cell_volume 280.70201266
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.35102800 0.35102800 0.35102800 1
Nb Nb1 1 0.35102800 0.35102800 0.94691700 1
Nb Nb2 1 0.35102800 0.94691700 0.35102800 1
Nb Nb3 1 0.94691700 0.35102800 0.35102800 1
S S4 1 0.12116500 0.12116500 0.12116500 1
S S5 1 0.12116500 0.12116500 0.63650600 1
S S6 1 0.12116500 0.63650600 0.12116500 1
S S7 1 0.63650600 0.12116500 0.12116500 1
Br Br8 1 0.62188200 0.62188200 0.62188200 1
Br Br9 1 0.62188200 0.62188200 0.13435500 1
Br Br10 1 0.62188200 0.13435500 0.62188200 1
Br Br11 1 0.13435500 0.62188200 0.62188200 1
|
# generated using pymatgen
data_NbSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39366000
_cell_length_b 10.39366000
_cell_length_c 10.39366000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSBr
_chemical_formula_sum 'Nb16 S16 Br16'
_cell_volume 1122.80805186
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.85102775 0.14897225 0.35102775 1.0
Nb Nb1 1 0.85102775 0.85102775 0.64897225 1.0
Nb Nb2 1 0.64897225 0.14897225 0.14897225 1.0
Nb Nb3 1 0.64897225 0.85102775 0.85102775 1.0
Nb Nb4 1 0.85102775 0.64897225 0.85102775 1.0
Nb Nb5 1 0.85102775 0.35102775 0.14897225 1.0
Nb Nb6 1 0.64897225 0.64897225 0.64897225 1.0
Nb Nb7 1 0.64897225 0.35102775 0.35102775 1.0
Nb Nb8 1 0.35102775 0.14897225 0.85102775 1.0
Nb Nb9 1 0.35102775 0.85102775 0.14897225 1.0
Nb Nb10 1 0.14897225 0.14897225 0.64897225 1.0
Nb Nb11 1 0.14897225 0.85102775 0.35102775 1.0
Nb Nb12 1 0.35102775 0.64897225 0.35102775 1.0
Nb Nb13 1 0.35102775 0.35102775 0.64897225 1.0
Nb Nb14 1 0.14897225 0.64897225 0.14897225 1.0
Nb Nb15 1 0.14897225 0.35102775 0.85102775 1.0
S S16 1 0.62116475 0.37883525 0.12116475 1.0
S S17 1 0.62116475 0.12116475 0.37883525 1.0
S S18 1 0.87883525 0.37883525 0.37883525 1.0
S S19 1 0.87883525 0.12116475 0.12116475 1.0
S S20 1 0.62116475 0.87883525 0.62116475 1.0
S S21 1 0.62116475 0.62116475 0.87883525 1.0
S S22 1 0.87883525 0.87883525 0.87883525 1.0
S S23 1 0.87883525 0.62116475 0.62116475 1.0
S S24 1 0.12116475 0.37883525 0.62116475 1.0
S S25 1 0.12116475 0.12116475 0.87883525 1.0
S S26 1 0.37883525 0.37883525 0.87883525 1.0
S S27 1 0.37883525 0.12116475 0.62116475 1.0
S S28 1 0.12116475 0.87883525 0.12116475 1.0
S S29 1 0.12116475 0.62116475 0.37883525 1.0
S S30 1 0.37883525 0.87883525 0.37883525 1.0
S S31 1 0.37883525 0.62116475 0.12116475 1.0
Br Br32 1 0.62188175 0.87811825 0.12188175 1.0
Br Br33 1 0.62188175 0.12188175 0.87811825 1.0
Br Br34 1 0.87811825 0.87811825 0.37811825 1.0
Br Br35 1 0.87811825 0.12188175 0.62188175 1.0
Br Br36 1 0.62188175 0.37811825 0.62188175 1.0
Br Br37 1 0.62188175 0.62188175 0.37811825 1.0
Br Br38 1 0.87811825 0.37811825 0.87811825 1.0
Br Br39 1 0.87811825 0.62188175 0.12188175 1.0
Br Br40 1 0.12188175 0.87811825 0.62188175 1.0
Br Br41 1 0.12188175 0.12188175 0.37811825 1.0
Br Br42 1 0.37811825 0.87811825 0.87811825 1.0
Br Br43 1 0.37811825 0.12188175 0.12188175 1.0
Br Br44 1 0.12188175 0.37811825 0.12188175 1.0
Br Br45 1 0.12188175 0.62188175 0.87811825 1.0
Br Br46 1 0.37811825 0.37811825 0.37811825 1.0
Br Br47 1 0.37811825 0.62188175 0.62188175 1.0
|
[
[
1.7147255847103846,
3.894339756362089,
7.349427469999998
],
[
4.243198171388058,
0.31853953219394354,
7.349427469999998
],
[
5.507434464726893,
3.8943397563620876,
9.539148962835412
],
[
5.507434464726893,
3.8943397563620876,
5.159705977164582
],
[
4.178103333335631,
5.2736976014103485,
11.024141204999998
],
[
6.3647951354851235,
2.1812483980804735,
11.024141204999998
],
[
7.458141036559868,
5.2736976014103485,
12.917871855908633
],
[
7.458141036559868,
5.2736976014103485,
9.130410554091362
],
[
6.3118697776187584,
2.2690038399131542,
7.349427469999997
],
[
4.243198171388058,
5.194547281540745,
7.349427469999997
],
[
3.2088623682727095,
2.2690038399131542,
5.557905306916654
],
[
3.208862368272708,
2.2690038399131542,
9.140949633083343
]
] |
[
[
6.364790892291196,
0,
3.674713734999999
],
[
2.1215969640970638,
6.000782401031308,
3.6747137349999988
],
[
0,
0,
7.349427469999999
]
] |
[
41,
41,
41,
41,
16,
16,
16,
16,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.368836
| 0
| 0.025867
| 216
| 216
|
[
"Br",
"Nb",
"S"
] |
mp-1029256
|
mp-1029256
|
Te4MoW
|
# generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56002827
_cell_length_b 3.56002827
_cell_length_c 40.10416400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000505
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4MoW
_chemical_formula_sum 'Te8 Mo2 W2'
_cell_volume 440.17661975
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32712200 1
Te Te1 1 0.00000000 0.00000000 0.70280800 1
Te Te2 1 0.33333300 0.66666700 0.04880000 1
Te Te3 1 0.33333300 0.66666700 0.42452500 1
Te Te4 1 0.33333300 0.66666700 0.13906600 1
Te Te5 1 0.33333300 0.66666700 0.51479700 1
Te Te6 1 0.00000000 0.00000000 0.23649300 1
Te Te7 1 0.00000000 0.00000000 0.61222700 1
Mo Mo8 1 0.00000000 0.00000000 0.09391000 1
Mo Mo9 1 0.00000000 0.00000000 0.46966000 1
W W10 1 0.33333300 0.66666700 0.28179500 1
W W11 1 0.33333300 0.66666700 0.65754500 1
|
# generated using pymatgen
data_Te4MoW
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.56002827
_cell_length_b 3.56002827
_cell_length_c 40.10416400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Te4MoW
_chemical_formula_sum 'Te8 Mo2 W2'
_cell_volume 440.17664171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32712200 1.0
Te Te1 1 0.00000000 0.00000000 0.70280800 1.0
Te Te2 1 0.33333333 0.66666667 0.04880000 1.0
Te Te3 1 0.33333333 0.66666667 0.42452500 1.0
Te Te4 1 0.33333333 0.66666667 0.13906600 1.0
Te Te5 1 0.33333333 0.66666667 0.51479700 1.0
Te Te6 1 0.00000000 0.00000000 0.23649300 1.0
Te Te7 1 0.00000000 0.00000000 0.61222700 1.0
Mo Mo8 1 0.00000000 0.00000000 0.09391000 1.0
Mo Mo9 1 0.00000000 0.00000000 0.46966000 1.0
W W10 1 0.33333333 0.66666667 0.28179500 1.0
W W11 1 0.33333333 0.66666667 0.65754500 1.0
|
[
[
0,
0,
26.985209663992
],
[
0,
0,
11.918636707488
],
[
1.780013999130232,
1.0276916661517363,
38.1470807968
],
[
1.780013999130232,
1.0276916661517363,
23.078943777899998
],
[
1.780013999130232,
1.0276916661517363,
34.527038329175994
],
[
1.780013999130232,
1.0276916661517363,
19.458660685292003
],
[
0,
0,
30.619809943147995
],
[
0,
0,
15.551311986772001
],
[
0,
0,
36.33798195876
],
[
0,
0,
21.26884233576
],
[
1.780013999130232,
1.0276916661517363,
28.803011105619998
],
[
1.780013999130232,
1.0276916661517363,
13.733871482619998
]
] |
[
[
3.560027998260463,
0,
1.0084738550430263e-15
],
[
-1.780013999130232,
3.08307499845521,
2.1798886128647947e-16
],
[
0,
0,
40.104164
]
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
74,
74
] |
[
1,
1,
1
] | -0.459301
| 1.0368
| 0.012656
| 156
| 156
|
[
"Mo",
"Te",
"W"
] |
mp-333
|
mp-333
|
HfFe2
|
# generated using pymatgen
data_HfFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94577777
_cell_length_b 4.94577777
_cell_length_c 4.94577777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfFe2
_chemical_formula_sum 'Hf2 Fe4'
_cell_volume 85.54385092
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.50000000 1
Hf Hf1 1 0.75000000 0.75000000 0.75000000 1
Fe Fe2 1 0.62500000 0.12500000 0.12500000 1
Fe Fe3 1 0.12500000 0.62500000 0.12500000 1
Fe Fe4 1 0.12500000 0.12500000 0.62500000 1
Fe Fe5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_HfFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.99438600
_cell_length_b 6.99438600
_cell_length_c 6.99438600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfFe2
_chemical_formula_sum 'Hf8 Fe16'
_cell_volume 342.17540351
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.25000000 0.25000000 0.25000000 1.0
Hf Hf2 1 0.50000000 0.00000000 0.50000000 1.0
Hf Hf3 1 0.25000000 0.75000000 0.75000000 1.0
Hf Hf4 1 0.00000000 0.50000000 0.50000000 1.0
Hf Hf5 1 0.75000000 0.25000000 0.75000000 1.0
Hf Hf6 1 0.00000000 0.00000000 0.00000000 1.0
Hf Hf7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe9 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe10 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe11 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe12 1 0.37500000 0.62500000 0.37500000 1.0
Fe Fe13 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe14 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe15 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe16 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe17 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe18 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe19 1 0.62500000 0.12500000 0.12500000 1.0
Fe Fe20 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe21 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe22 1 0.62500000 0.87500000 0.87500000 1.0
Fe Fe23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
2.855446126861567,
2.0191053196166764,
4.94577777
],
[
1.4277230634307836,
1.0095526598083384,
2.4728888850000006
],
[
4.997030722007742,
3.533434309329185,
6.1822222125
],
[
4.997030722007743,
3.5334343093291842,
8.6551110975
],
[
4.283169190292352,
1.5143289897125076,
7.418666655000001
],
[
2.8554461268615667,
3.5334343093291842,
7.418666655000001
]
] |
[
[
4.283169190292352,
0,
2.472888885
],
[
1.4277230634307827,
4.038210639233354,
2.4728888850000006
],
[
0,
0,
4.94577777
]
] |
[
72,
72,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.345672
| 0
| 0
| 227
| 227
|
[
"Hf",
"Fe"
] |
mp-862939
|
mp-862939
|
PmMgCd2
|
# generated using pymatgen
data_PmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18090209
_cell_length_b 5.18090209
_cell_length_c 5.18090209
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgCd2
_chemical_formula_sum 'Pm1 Mg1 Cd2'
_cell_volume 98.33342291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PmMgCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.32690200
_cell_length_b 7.32690200
_cell_length_c 7.32690200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmMgCd2
_chemical_formula_sum 'Pm4 Mg4 Cd8'
_cell_volume 393.33369179
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.00000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.50000000 1.0
Pm Pm2 1 0.50000000 0.00000000 0.50000000 1.0
Pm Pm3 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.00000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9911952163065942,
2.115094421303155,
5.180902089999998
],
[
1.495597608153297,
1.057547210651577,
2.590451044999998
],
[
4.486792824459891,
3.1726416319547326,
7.771353134999998
]
] |
[
[
4.486792824459892,
0,
2.590451044999999
],
[
1.4955976081532965,
4.23018884260631,
2.590451044999999
],
[
0,
0,
5.180902089999999
]
] |
[
61,
12,
48,
48
] |
[
1,
1,
1
] | -0.333701
| 0
| 0
| 225
| 225
|
[
"Cd",
"Mg",
"Pm"
] |
mp-8058
|
mp-8058
|
YAsO4
|
# generated using pymatgen
data_YAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98800170
_cell_length_b 5.98800170
_cell_length_c 5.98800170
_cell_angle_alpha 106.44665194
_cell_angle_beta 106.44665194
_cell_angle_gamma 115.70610343
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAsO4
_chemical_formula_sum 'Y2 As2 O8'
_cell_volume 163.79772908
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Y Y1 1 0.50000000 0.50000000 0.00000000 1
As As2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.82296500 0.00401100 0.18104500 1
O O5 1 0.89192000 0.57296500 0.31895500 1
O O6 1 0.25401100 0.57296500 0.68104500 1
O O7 1 0.82296500 0.64192000 0.81895500 1
O O8 1 0.35808000 0.17703500 0.18104500 1
O O9 1 0.42703500 0.74598900 0.31895500 1
O O10 1 0.42703500 0.10808000 0.68104500 1
O O11 1 0.99598900 0.17703500 0.81895500 1
|
# generated using pymatgen
data_YAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17000400
_cell_length_b 7.17000400
_cell_length_c 6.37234200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YAsO4
_chemical_formula_sum 'Y4 As4 O16'
_cell_volume 327.59545868
_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 0.50000000 0.50000000 0.00000000 1.0
Y Y1 1 0.50000000 0.00000000 0.75000000 1.0
Y Y2 1 0.00000000 0.00000000 0.50000000 1.0
Y Y3 1 0.00000000 0.50000000 0.25000000 1.0
As As4 1 0.00000000 0.00000000 0.00000000 1.0
As As5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.50000000 1.0
As As7 1 0.00000000 0.50000000 0.75000000 1.0
O O8 1 0.18104550 0.50000000 0.92703450 1.0
O O9 1 0.50000000 0.31895450 0.67703450 1.0
O O10 1 0.00000000 0.18104550 0.17703450 1.0
O O11 1 0.81895450 0.50000000 0.92703450 1.0
O O12 1 0.50000000 0.18104550 0.07296550 1.0
O O13 1 0.81895450 0.00000000 0.82296550 1.0
O O14 1 0.68104550 0.50000000 0.32296550 1.0
O O15 1 0.50000000 0.81895450 0.07296550 1.0
O O16 1 0.68104550 0.00000000 0.42703450 1.0
O O17 1 0.00000000 0.81895450 0.17703450 1.0
O O18 1 0.50000000 0.68104550 0.67703450 1.0
O O19 1 0.31895450 0.00000000 0.42703450 1.0
O O20 1 0.00000000 0.68104550 0.57296550 1.0
O O21 1 0.31895450 0.50000000 0.32296550 1.0
O O22 1 0.18104550 0.00000000 0.82296550 1.0
O O23 1 0.00000000 0.31895450 0.57296550 1.0
|
[
[
-0.970699740967498,
3.5723069677820303,
1.298663046224155
],
[
1.267198579179397,
2.3815379785213535,
-1.6953378037917597
],
[
3.5050968993262916,
1.1907689892606768,
1.2986630461923259
],
[
0,
0,
0
],
[
-0.13222363504440607,
1.7055622386978528,
0.17690306690793517
],
[
-0.7494807497073228,
2.0340001413157323,
3.170897928910624
],
[
2.914030796349659,
2.0339953782397755,
-0.07877314240557369
],
[
-2.1790204242098885,
4.743976022454966,
2.9152303049567383
],
[
1.0459795879192217,
3.919844804987651,
2.42042901352177
],
[
0.42872247325630525,
4.248282707605531,
-0.5735778244755392
],
[
2.4755192624217877,
1.2098689238484177,
2.676096637475657
],
[
-2.6175319581377603,
3.9198495680636087,
-0.31790161516203136
]
] |
[
[
5.742995219473187,
0,
-1.695337803823589
],
[
-3.208598061114393,
4.763075957042707,
-1.6953378037599303
],
[
0,
0,
5.9880017
]
] |
[
39,
39,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.829574
| 3.681
| 0
| 141
| 141
|
[
"As",
"O",
"Y"
] |
mp-505296
|
mp-505296
|
Ce2MgSi2
|
# generated using pymatgen
data_Ce2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29598800
_cell_length_b 7.29598800
_cell_length_c 4.31185900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgSi2
_chemical_formula_sum 'Ce4 Mg2 Si4'
_cell_volume 229.52646751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67923300 0.17923300 0.50000000 1
Ce Ce1 1 0.17923300 0.32076700 0.50000000 1
Ce Ce2 1 0.82076700 0.67923300 0.50000000 1
Ce Ce3 1 0.32076700 0.82076700 0.50000000 1
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1
Si Si6 1 0.88393000 0.38393000 0.00000000 1
Si Si7 1 0.38393000 0.11607000 0.00000000 1
Si Si8 1 0.61607000 0.88393000 0.00000000 1
Si Si9 1 0.11607000 0.61607000 0.00000000 1
|
# generated using pymatgen
data_Ce2MgSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.29598800
_cell_length_b 7.29598800
_cell_length_c 4.31185900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2MgSi2
_chemical_formula_sum 'Ce4 Mg2 Si4'
_cell_volume 229.52646751
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17923300 0.67923300 0.50000000 1.0
Ce Ce1 1 0.32076700 0.17923300 0.50000000 1.0
Ce Ce2 1 0.67923300 0.82076700 0.50000000 1.0
Ce Ce3 1 0.82076700 0.32076700 0.50000000 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.50000000 0.50000000 0.00000000 1.0
Si Si6 1 0.38393000 0.88393000 0.00000000 1.0
Si Si7 1 0.11607000 0.38393000 0.00000000 1.0
Si Si8 1 0.88393000 0.61607000 0.00000000 1.0
Si Si9 1 0.61607000 0.11607000 0.00000000 1.0
|
[
[
2.1559294999999996,
4.955675817204,
1.3076818172040008
],
[
2.1559295000000005,
1.3076818172040003,
2.340312182796001
],
[
2.1559295,
5.988306182796,
4.955675817204001
],
[
2.1559295,
2.3403121827960005,
5.988306182796001
],
[
0,
0,
0
],
[
-2.2337520877043743e-16,
3.647994,
3.6479940000000006
],
[
-3.9489609657690557e-16,
6.44914267284,
2.801148672840001
],
[
-1.7152088780646814e-16,
2.8011486728400006,
0.8468453271600003
],
[
4.311859,
4.49483932716,
6.449142672840001
],
[
-5.185432096396931e-17,
0.8468453271600002,
4.49483932716
]
] |
[
[
4.311859,
0,
2.6402521613623536e-16
],
[
-4.46750417540875e-16,
7.295988,
4.46750417540875e-16
],
[
0,
0,
7.295988
]
] |
[
58,
58,
58,
58,
12,
12,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.561039
| 0
| 0
| 127
| 127
|
[
"Ce",
"Mg",
"Si"
] |
mp-1095170
|
mp-1095170
|
Sr2FeOsO6
|
# generated using pymatgen
data_Sr2FeOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61376740
_cell_length_b 8.00638500
_cell_length_c 5.61376528
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.99999278
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeOsO6
_chemical_formula_sum 'Sr4 Fe2 Os2 O12'
_cell_volume 252.31619981
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50001500 0.25000200 0.00001300 1
Sr Sr1 1 0.00001400 0.75000300 0.50001200 1
Sr Sr2 1 0.50001500 0.75000300 0.00001300 1
Sr Sr3 1 0.00001400 0.25000200 0.50001200 1
Fe Fe4 1 0.49984200 0.50000700 0.49998600 1
Fe Fe5 1 0.99991400 0.99995100 0.99980300 1
Os Os6 1 0.50001000 0.00000200 0.50000600 1
Os Os7 1 0.00000500 0.50000000 0.00001000 1
O O8 1 0.00001500 0.25362200 0.00001100 1
O O9 1 0.50001300 0.75362100 0.50001300 1
O O10 1 0.24752200 0.50000300 0.24752000 1
O O11 1 0.74752400 0.00000200 0.74752200 1
O O12 1 0.24752300 0.50000300 0.75250400 1
O O13 1 0.74752500 0.00000200 0.25250200 1
O O14 1 0.00001500 0.74638300 0.00001100 1
O O15 1 0.50001300 0.24638300 0.50001300 1
O O16 1 0.75250700 0.50000300 0.75250500 1
O O17 1 0.25250500 0.00000200 0.25250300 1
O O18 1 0.75250600 0.50000300 0.24752000 1
O O19 1 0.25250300 0.00000200 0.74752300 1
|
# generated using pymatgen
data_Sr2FeOsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.96150466
_cell_length_b 7.96150466
_cell_length_c 7.96150466
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2FeOsO6
_chemical_formula_sum 'Sr8 Fe4 Os4 O24'
_cell_volume 504.64440357
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr7 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe8 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe9 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.50000000 1.0
Os Os12 1 0.50000000 0.00000000 0.00000000 1.0
Os Os13 1 0.50000000 0.50000000 0.50000000 1.0
Os Os14 1 0.00000000 0.00000000 0.50000000 1.0
Os Os15 1 0.00000000 0.50000000 0.00000000 1.0
O O16 1 0.50000000 0.25364250 0.50000000 1.0
O O17 1 0.74635750 0.00000000 0.00000000 1.0
O O18 1 0.50000000 0.00000000 0.75364250 1.0
O O19 1 0.50000000 0.24635750 0.00000000 1.0
O O20 1 0.25364250 0.00000000 0.00000000 1.0
O O21 1 0.50000000 0.00000000 0.24635750 1.0
O O22 1 0.50000000 0.75364250 0.00000000 1.0
O O23 1 0.74635750 0.50000000 0.50000000 1.0
O O24 1 0.50000000 0.50000000 0.25364250 1.0
O O25 1 0.50000000 0.74635750 0.50000000 1.0
O O26 1 0.25364250 0.50000000 0.50000000 1.0
O O27 1 0.50000000 0.50000000 0.74635750 1.0
O O28 1 0.00000000 0.25364250 0.00000000 1.0
O O29 1 0.24635750 0.00000000 0.50000000 1.0
O O30 1 0.00000000 0.00000000 0.25364250 1.0
O O31 1 0.00000000 0.24635750 0.50000000 1.0
O O32 1 0.75364250 0.00000000 0.50000000 1.0
O O33 1 0.00000000 0.00000000 0.74635750 1.0
O O34 1 0.00000000 0.75364250 0.50000000 1.0
O O35 1 0.24635750 0.50000000 0.00000000 1.0
O O36 1 0.00000000 0.50000000 0.75364250 1.0
O O37 1 0.00000000 0.74635750 0.00000000 1.0
O O38 1 0.75364250 0.50000000 0.00000000 1.0
O O39 1 0.00000000 0.50000000 0.24635750 1.0
|
[
[
2.806800200885927,
5.613692301051314,
6.00477273723
],
[
5.613689160950973,
2.8068152748166173,
2.001572230845001
],
[
2.806800200885927,
5.613692301051314,
2.001572230845001
],
[
5.613689160950973,
2.8068152748166177,
6.00477273723
],
[
2.8077710289621653,
2.8069612327138973,
4.003136455305
],
[
0.0004827841357591776,
0.0011059117601606295,
0.0003923128649997258
],
[
2.8068279160248175,
2.8068489574082975,
8.006368987230001
],
[
5.613740038562049,
5.613709142347155,
4.003192500000001
],
[
5.6136839008873425,
5.613703528581874,
5.975789623530001
],
[
2.8068110747176647,
2.806809661051337,
1.9726051299150005
],
[
4.22423699792616,
4.224246097894366,
4.003168480845001
],
[
1.4173417166868836,
1.4173522303638284,
8.006368987230001
],
[
4.224231026929985,
1.3893844517388696,
4.003168480845001
],
[
1.417336453099662,
4.196278319269406,
8.006368987230001
],
[
5.6136839008873425,
5.613703528581874,
2.0305553445450015
],
[
2.8068110747176647,
2.806809661051337,
6.033747844545
],
[
1.3893683102076784,
1.389378837973589,
4.003168480845
],
[
4.1962635914469555,
4.196272705504127,
8.006368987230001
],
[
1.3893742812045597,
4.224246097894366,
4.003168480845001
],
[
4.196274468801576,
1.4173466165985489,
8.006368987230001
]
] |
[
[
5.6137673999999995,
0,
3.4374411387838794e-16
],
[
7.07406123917587e-7,
5.613765279999955,
3.4374398406582723e-16
],
[
0,
0,
8.006385
]
] |
[
38,
38,
38,
38,
26,
26,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.332701
| 0
| 0
| 225
| 225
|
[
"Fe",
"O",
"Os",
"Sr"
] |
mp-548149
|
mp-548149
|
Sr2MnSbO6
|
# generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61537000
_cell_length_b 5.69244745
_cell_length_c 5.61537000
_cell_angle_alpha 119.55309222
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.55309222
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr2 Mn1 Sb1 O6'
_cell_volume 128.61875011
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49614000 0.99228000 0.99614000 1
Sr Sr1 1 0.99614000 0.99228000 0.49614000 1
Mn Mn2 1 0.24258300 0.48516600 0.24258300 1
Sb Sb3 1 0.74180800 0.48361500 0.74180800 1
O O4 1 0.49695600 0.99391100 0.49695600 1
O O5 1 0.99263400 0.47864700 0.48601300 1
O O6 1 0.99263400 0.47864700 0.99263400 1
O O7 1 0.48601300 0.47864700 0.99263400 1
O O8 1 0.98512300 0.97024700 0.98512300 1
O O9 1 0.48601300 0.47864700 0.48601300 1
|
# generated using pymatgen
data_Sr2MnSbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.01351627
_cell_length_b 8.01351627
_cell_length_c 8.01351627
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnSbO6
_chemical_formula_sum 'Sr8 Mn4 Sb4 O24'
_cell_volume 514.59951180
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.25000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.75000000 0.75000000 0.25000000 1.0
Mn Mn8 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn9 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn10 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn11 1 0.00000000 0.50000000 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
O O16 1 0.50000000 0.25437250 0.00000000 1.0
O O17 1 0.00000000 0.00000000 0.75437250 1.0
O O18 1 0.24562750 0.00000000 0.00000000 1.0
O O19 1 0.00000000 0.00000000 0.24562750 1.0
O O20 1 0.00000000 0.24562750 0.00000000 1.0
O O21 1 0.75437250 0.00000000 0.00000000 1.0
O O22 1 0.50000000 0.75437250 0.50000000 1.0
O O23 1 0.00000000 0.50000000 0.25437250 1.0
O O24 1 0.24562750 0.50000000 0.50000000 1.0
O O25 1 0.00000000 0.50000000 0.74562750 1.0
O O26 1 0.00000000 0.74562750 0.50000000 1.0
O O27 1 0.75437250 0.50000000 0.50000000 1.0
O O28 1 0.00000000 0.25437250 0.50000000 1.0
O O29 1 0.50000000 0.00000000 0.25437250 1.0
O O30 1 0.74562750 0.00000000 0.50000000 1.0
O O31 1 0.50000000 0.00000000 0.74562750 1.0
O O32 1 0.50000000 0.24562750 0.50000000 1.0
O O33 1 0.25437250 0.00000000 0.50000000 1.0
O O34 1 0.00000000 0.75437250 0.00000000 1.0
O O35 1 0.50000000 0.50000000 0.75437250 1.0
O O36 1 0.74562750 0.50000000 0.00000000 1.0
O O37 1 0.50000000 0.50000000 0.24562750 1.0
O O38 1 0.50000000 0.74562750 0.00000000 1.0
O O39 1 0.25437250 0.50000000 0.00000000 1.0
|
[
[
2.4551960780452364,
0.017854403177351614,
-1.3622701942618123
],
[
-0.7724026620312088,
2.3306009287410476,
-1.3622701942618118
],
[
2.510392225591069,
3.5034270703057557,
-1.2649219186396967
],
[
0.8557547421167065,
1.1942653018566833,
1.5092821834596386
],
[
1.6672952240710648,
2.326826526411328,
-2.7518685285418307
],
[
-0.7711799018052475,
2.3774432968698145,
1.5237997815940805
],
[
0.02441396104616635,
0.03407138181460429,
2.9269718049261653
],
[
2.499158700787289,
0.034071381814604805,
1.52379978159408
],
[
0.04930851187670518,
0.06881346012162234,
0.08695868428299997
],
[
1.7035648379358754,
2.3774432968698145,
0.1206277582619956
]
] |
[
[
4.884804893087975,
0,
-2.769668101661962
],
[
-1.5703925870649142,
4.625493051127392,
-2.769668101661962
],
[
0,
0,
5.6924474499999995
]
] |
[
38,
38,
25,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.562277
| 0
| 0.0255
| 225
| 225
|
[
"Mn",
"O",
"Sb",
"Sr"
] |
mp-1185870
|
mp-1185870
|
MgGePd2
|
# generated using pymatgen
data_MgGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46213087
_cell_length_b 4.46213087
_cell_length_c 4.46213087
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGePd2
_chemical_formula_sum 'Mg1 Ge1 Pd2'
_cell_volume 62.82202253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Ge Ge1 1 0.50000000 0.50000000 0.50000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Pd Pd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_MgGePd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31040599
_cell_length_b 6.31040599
_cell_length_c 6.31040599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGePd2
_chemical_formula_sum 'Mg4 Ge4 Pd8'
_cell_volume 251.28808935
_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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge4 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge5 1 0.00000000 0.00000000 0.50000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge7 1 0.50000000 0.00000000 0.00000000 1.0
Pd Pd8 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd12 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd13 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd14 1 0.25000000 0.75000000 0.25000000 1.0
Pd Pd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.57621245895384,
1.8216572995035298,
4.46213087
],
[
1.2881062294769197,
0.9108286497517654,
2.231065435000001
],
[
3.864318688430759,
2.732485949255295,
6.693196305000002
]
] |
[
[
3.8643186884307585,
0,
2.2310654350000005
],
[
1.2881062294769197,
3.6433145990070597,
2.2310654350000005
],
[
0,
0,
4.46213087
]
] |
[
12,
32,
46,
46
] |
[
1,
1,
1
] | -0.583783
| 0
| 0.017713
| 225
| 225
|
[
"Ge",
"Mg",
"Pd"
] |
mp-12323
|
mp-12323
|
NaSm2IrO6
|
# generated using pymatgen
data_NaSm2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93747600
_cell_length_b 5.50502400
_cell_length_c 9.59390285
_cell_angle_alpha 56.25371218
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSm2IrO6
_chemical_formula_sum 'Na2 Sm4 Ir2 O12'
_cell_volume 260.74835764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Sm Sm2 1 0.07474500 0.77834700 0.74489200 1
Sm Sm3 1 0.57474500 0.22165300 0.75510800 1
Sm Sm4 1 0.42525500 0.77834700 0.24489200 1
Sm Sm5 1 0.92525500 0.22165300 0.25510800 1
Ir Ir6 1 0.50000000 0.50000000 0.00000000 1
Ir Ir7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.71731000 0.73414000 0.42617500 1
O O9 1 0.21731000 0.26586000 0.07382500 1
O O10 1 0.28269000 0.26586000 0.57382500 1
O O11 1 0.78269000 0.73414000 0.92617500 1
O O12 1 0.05699800 0.60177900 0.26795000 1
O O13 1 0.55699800 0.39822100 0.23205000 1
O O14 1 0.94300200 0.39822100 0.73205000 1
O O15 1 0.44300200 0.60177900 0.76795000 1
O O16 1 0.32656700 0.85373800 0.94489400 1
O O17 1 0.82656700 0.14626200 0.55510600 1
O O18 1 0.67343300 0.14626200 0.05510600 1
O O19 1 0.17343300 0.85373800 0.44489400 1
|
# generated using pymatgen
data_NaSm2IrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50502400
_cell_length_b 5.93747600
_cell_length_c 9.59390285
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.74628782
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSm2IrO6
_chemical_formula_sum 'Na2 Sm4 Ir2 O12'
_cell_volume 260.74835769
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm2 1 0.22165300 0.92525500 0.74489200 1.0
Sm Sm3 1 0.77834700 0.42525500 0.75510800 1.0
Sm Sm4 1 0.22165300 0.57474500 0.24489200 1.0
Sm Sm5 1 0.77834700 0.07474500 0.25510800 1.0
Ir Ir6 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.26586000 0.28269000 0.42617500 1.0
O O9 1 0.73414000 0.78269000 0.07382500 1.0
O O10 1 0.73414000 0.71731000 0.57382500 1.0
O O11 1 0.26586000 0.21731000 0.92617500 1.0
O O12 1 0.39822100 0.94300200 0.26795000 1.0
O O13 1 0.60177900 0.44300200 0.23205000 1.0
O O14 1 0.60177900 0.05699800 0.73205000 1.0
O O15 1 0.39822100 0.55699800 0.76795000 1.0
O O16 1 0.14626200 0.67343300 0.94489400 1.0
O O17 1 0.85373800 0.17343300 0.55510600 1.0
O O18 1 0.85373800 0.32656700 0.05510600 1.0
O O19 1 0.14626200 0.82656700 0.44489400 1.0
|
[
[
2.7518465012431115,
2.968738,
3.9291327042243775
],
[
0,
0,
0
],
[
2.6239461795583336,
5.4936793563799995,
1.9778757591583722
],
[
0.12790032168477722,
2.5249413563800003,
1.9512569450660064
],
[
5.375792680801445,
3.4125346436200004,
5.907008463382749
],
[
2.879746822927889,
0.4437966436200004,
5.880389649290382
],
[
2.751846501243111,
2.968738,
7.918789318930844
],
[
-3.6356554892071154e-16,
5.937476,
3.9896566147064667
],
[
4.621368458792644,
1.6784650904400007,
4.47708737432157
],
[
3.6341710449366897,
4.647203090440001,
7.3103107383515615
],
[
0.8823245436935785,
4.25901090956,
3.3811780341271844
],
[
1.8695219575495328,
1.29027290956,
0.5479546700971933
],
[
0.7169715911268819,
5.599051742952001,
5.825487228906914
],
[
2.0348749101162285,
2.630313742952,
6.082958704730397
],
[
4.78672141135934,
0.33842425704799994,
2.032778179541842
],
[
3.468818092369993,
3.307162257048,
1.7753067037183576
],
[
1.1082676525246455,
3.9984922751079996,
0.4153328772081155
],
[
1.6435788487184657,
1.0297542751080004,
3.513799827016264
],
[
4.395425349961577,
1.938983724892001,
7.442932531240641
],
[
3.8601141537677566,
4.907721724892,
4.344465581432492
]
] |
[
[
5.503693002486223,
0,
-0.12104782096417789
],
[
-3.6356554892071154e-16,
5.937476,
3.6356554892071154e-16
],
[
0,
0,
7.9793132294129325
]
] |
[
11,
11,
62,
62,
62,
62,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.660094
| 0
| 0.008738
| 14
| 14
|
[
"Ir",
"Na",
"O",
"Sm"
] |
mp-1219752
|
mp-1219752
|
PrNdCo10
|
# generated using pymatgen
data_PrNdCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98259700
_cell_length_b 5.02319793
_cell_length_c 8.71486433
_cell_angle_alpha 89.99999830
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdCo10
_chemical_formula_sum 'Pr1 Nd1 Co10'
_cell_volume 174.34411184
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49997200 0.50000000 1
Nd Nd1 1 0.00000000 0.99998800 0.00000000 1
Co Co2 1 0.00000000 0.99997400 0.33283200 1
Co Co3 1 0.00000000 0.49994200 0.83365700 1
Co Co4 1 0.00000000 0.49994200 0.16634300 1
Co Co5 1 0.00000000 0.99997400 0.66716800 1
Co Co6 1 0.50000000 0.99999000 0.50000000 1
Co Co7 1 0.50000000 0.50002000 0.00000000 1
Co Co8 1 0.50000000 0.24953700 0.24956000 1
Co Co9 1 0.50000000 0.75046300 0.75044500 1
Co Co10 1 0.50000000 0.75046300 0.24955500 1
Co Co11 1 0.50000000 0.24953700 0.75044000 1
|
# generated using pymatgen
data_PrNdCo10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98259700
_cell_length_b 5.02319793
_cell_length_c 8.71486433
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNdCo10
_chemical_formula_sum 'Pr1 Nd1 Co10'
_cell_volume 174.34411162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd1 1 0.00000000 0.50000000 0.00000000 1.0
Co Co2 1 0.00000000 0.50000000 0.33283200 1.0
Co Co3 1 0.00000000 0.00000000 0.83365700 1.0
Co Co4 1 0.00000000 0.00000000 0.16634300 1.0
Co Co5 1 0.00000000 0.50000000 0.66716800 1.0
Co Co6 1 0.50000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.00000000 0.00000000 1.0
Co Co8 1 0.50000000 0.74956500 0.24956000 1.0
Co Co9 1 0.50000000 0.25043500 0.75044000 1.0
Co Co10 1 0.50000000 0.25043500 0.24956000 1.0
Co Co11 1 0.50000000 0.74956500 0.75044000 1.0
|
[
[
-1.5378246936087962e-16,
2.5114583154579586,
4.357432239516468
],
[
-3.075784723369454e-16,
5.023137651624837,
1.4903949481371073e-7
],
[
-3.0757416618665893e-16,
5.023067326853817,
2.9005858737199683
],
[
-1.5377324189597992e-16,
2.5113076195200583,
7.265207727266806
],
[
-1.5377324189597992e-16,
2.5113076195200583,
1.449656751757187
],
[
-3.0757416618665893e-16,
5.023067326853817,
5.814278754354848
],
[
1.9912984999999999,
5.023147698020697,
4.357432314039793
],
[
1.9912984999999999,
2.5116994289585985,
7.452362260215328e-8
],
[
1.9912985,
1.2534737418584092,
2.1748815793861147
],
[
1.9912984999999999,
3.7697241881415873,
6.540026473976819
],
[
1.9912984999999999,
3.7697241881415873,
2.1748380797231186
],
[
1.9912985,
1.2534737418584092,
6.539982824996514
]
] |
[
[
3.982597,
0,
2.438637334171926e-16
],
[
-3.075821633229053e-16,
5.023197929999997,
1.4904128330911045e-7
],
[
0,
0,
8.71486433
]
] |
[
59,
60,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.023902
| 0
| 0.025692
| 47
| 47
|
[
"Co",
"Nd",
"Pr"
] |
mp-7558
|
mp-7558
|
TaGe2
|
# generated using pymatgen
data_TaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00923992
_cell_length_b 5.00923992
_cell_length_c 6.80766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999893
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGe2
_chemical_formula_sum 'Ta3 Ge6'
_cell_volume 147.93559055
_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
Ta Ta0 1 0.50000000 0.00000000 0.50000000 1
Ta Ta1 1 0.50000000 0.50000000 0.83333300 1
Ta Ta2 1 0.00000000 0.50000000 0.16666700 1
Ge Ge3 1 0.16427700 0.32855300 0.50000000 1
Ge Ge4 1 0.83572300 0.16427700 0.83333300 1
Ge Ge5 1 0.32855300 0.16427700 0.16666700 1
Ge Ge6 1 0.67144700 0.83572300 0.16666700 1
Ge Ge7 1 0.16427700 0.83572300 0.83333300 1
Ge Ge8 1 0.83572300 0.67144700 0.50000000 1
|
# generated using pymatgen
data_TaGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00923992
_cell_length_b 5.00923992
_cell_length_c 6.80766800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaGe2
_chemical_formula_sum 'Ta3 Ge6'
_cell_volume 147.93558902
_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
Ta Ta0 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.50000000 0.50000000 0.83333333 1.0
Ta Ta2 1 0.00000000 0.50000000 0.16666667 1.0
Ge Ge3 1 0.16427650 0.32855300 0.50000000 1.0
Ge Ge4 1 0.83572350 0.16427650 0.83333333 1.0
Ge Ge5 1 0.32855300 0.16427650 0.16666667 1.0
Ge Ge6 1 0.67144700 0.83572350 0.16666667 1.0
Ge Ge7 1 0.16427650 0.83572350 0.83333333 1.0
Ge Ge8 1 0.83572350 0.67144700 0.50000000 1.0
|
[
[
1.2523100002536642,
2.169064500492106,
3.4038340000000007
],
[
2.50462000050733,
8.997333070623713e-17,
1.1346136025560007
],
[
-1.252310000253665,
2.169064500492105,
5.673054397444
],
[
3.7748881261646323,
0.7126504797656821,
3.403834000000001
],
[
-8.442687301393988e-16,
1.4253096357893675,
1.1346136025560003
],
[
1.2702681256573014,
3.6254785212185294,
5.673054397444001
],
[
1.2343518748500273,
0.712650479765682,
5.673054397444
],
[
2.50462000050733,
2.9128193651948444,
1.1346136025560014
],
[
-1.2702681256573034,
3.6254785212185294,
3.4038340000000002
]
] |
[
[
5.00924000101466,
0,
1.4190022036701379e-15
],
[
-2.5046200005073307,
4.338129000984211,
3.067274817094572e-16
],
[
0,
0,
6.807668
]
] |
[
73,
73,
73,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.221976
| 0
| 0
| 180
| 180
|
[
"Ta",
"Ge"
] |
mp-1226464
|
mp-1226464
|
CeZnSi
|
# generated using pymatgen
data_CeZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19942995
_cell_length_b 4.19942995
_cell_length_c 4.11071500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999916
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnSi
_chemical_formula_sum 'Ce1 Zn1 Si1'
_cell_volume 62.78106591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.00000000 1
Zn Zn1 1 0.66666700 0.33333300 0.50000000 1
Si Si2 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19942995
_cell_length_b 4.19942995
_cell_length_c 4.11071500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeZnSi
_chemical_formula_sum 'Ce1 Zn1 Si1'
_cell_volume 62.78106548
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
9.282525735236515e-16,
2.424542032597762,
-3.5545642063084524e-8
],
[
2.0553575,
1.2122710162988812,
2.0997149572271794
],
[
2.0553575,
0,
1.258543491739253e-16
]
] |
[
[
4.110715,
0,
2.517086983478506e-16
],
[
1.3923788602854773e-15,
3.6368130488966433,
-2.099715028318463
],
[
0,
0,
4.19942995
]
] |
[
58,
30,
14
] |
[
1,
1,
1
] | -0.519509
| 0
| 0
| 187
| 187
|
[
"Ce",
"Si",
"Zn"
] |
mp-753041
|
mp-753041
|
Li3MnF6
|
# generated using pymatgen
data_Li3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21428800
_cell_length_b 5.12000000
_cell_length_c 9.16624005
_cell_angle_alpha 58.17981138
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnF6
_chemical_formula_sum 'Li6 Mn2 F12'
_cell_volume 207.93393855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.96255200 0.26795100 0.24984500 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Li Li3 1 0.46255200 0.73204900 0.25015500 1
Li Li4 1 0.53744800 0.26795100 0.74984500 1
Li Li5 1 0.03744800 0.73204900 0.75015500 1
Mn Mn6 1 0.50000000 0.00000000 0.50000000 1
Mn Mn7 1 0.00000000 0.00000000 0.00000000 1
F F8 1 0.40511100 0.61898600 0.74978300 1
F F9 1 0.18688000 0.92012100 0.42713100 1
F F10 1 0.16675900 0.24754200 0.07026200 1
F F11 1 0.66675900 0.75245800 0.42973800 1
F F12 1 0.68688000 0.07987900 0.07286900 1
F F13 1 0.90511100 0.38101400 0.75021700 1
F F14 1 0.09488900 0.61898600 0.24978300 1
F F15 1 0.31312000 0.92012100 0.92713100 1
F F16 1 0.33324100 0.24754200 0.57026200 1
F F17 1 0.83324100 0.75245800 0.92973800 1
F F18 1 0.81312000 0.07987900 0.57286900 1
F F19 1 0.59488900 0.38101400 0.25021700 1
|
# generated using pymatgen
data_Li3MnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12000000
_cell_length_b 5.21428800
_cell_length_c 9.16624005
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.82018862
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3MnF6
_chemical_formula_sum 'Li6 Mn2 F12'
_cell_volume 207.93393847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.00000000 0.50000000 1.0
Li Li1 1 0.26795100 0.53744800 0.25015500 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.73204900 0.03744800 0.24984500 1.0
Li Li4 1 0.26795100 0.96255200 0.75015500 1.0
Li Li5 1 0.73204900 0.46255200 0.74984500 1.0
Mn Mn6 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn7 1 0.00000000 0.50000000 0.50000000 1.0
F F8 1 0.61898600 0.09488900 0.75021700 1.0
F F9 1 0.92012100 0.31312000 0.07286900 1.0
F F10 1 0.24754200 0.33324100 0.42973800 1.0
F F11 1 0.75245800 0.83324100 0.07026200 1.0
F F12 1 0.07987900 0.81312000 0.42713100 1.0
F F13 1 0.38101400 0.59488900 0.74978300 1.0
F F14 1 0.61898600 0.40511100 0.25021700 1.0
F F15 1 0.92012100 0.18688000 0.57286900 1.0
F F16 1 0.24754200 0.16675900 0.92973800 1.0
F F17 1 0.75245800 0.66675900 0.57026200 1.0
F F18 1 0.07987900 0.68688000 0.92713100 1.0
F F19 1 0.38101400 0.90511100 0.24978300 1.0
|
[
[
2.5582631265945417,
2.607144,
7.699620294429274
],
[
2.4672094253927885,
0.19526465702400017,
5.755707688470737
],
[
-3.192830554516227e-16,
5.214288,
3.8969529491750614
],
[
0.09105370120175237,
2.8024086570239994,
5.840865555133596
],
[
5.025472551987331,
2.411879342976,
1.7644691353748296
],
[
2.649316827796294,
5.019023342975999,
1.8496270020376875
],
[
2.5582631265945417,
2.607144,
3.8026673452542132
],
[
0,
0,
0
],
[
3.2297099833267975,
3.1019225740319993,
1.8311357600703513
],
[
3.3398022787166677,
4.239841858559999,
4.341797599305686
],
[
3.4904737438205795,
4.3447585474079995,
7.117647958415472
],
[
4.184315635963045,
1.737614547408,
4.290354077347167
],
[
4.334987101066957,
1.6326978585599996,
7.066204436456955
],
[
4.445079396456826,
0.494778574032,
1.7829603773421658
],
[
0.6714468567322557,
4.719509425968,
5.82237431316626
],
[
0.7815391521221264,
3.5815901414399995,
0.5391302540514724
],
[
0.9322106172260382,
3.476673452592,
3.314980613161259
],
[
1.6260525093685034,
0.8695294525920005,
0.48768673209295343
],
[
1.7767239744724161,
0.9744461414400002,
3.2635370912027417
],
[
1.8868162698622843,
2.112365425968,
5.774198930438074
]
] |
[
[
5.116526253189083,
0,
-0.1885712078416961
],
[
-3.192830554516227e-16,
5.214288,
3.192830554516227e-16
],
[
0,
0,
7.793905898350122
]
] |
[
3,
3,
3,
3,
3,
3,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.002611
| 1.8922
| 0.029161
| 14
| 14
|
[
"F",
"Li",
"Mn"
] |
mp-1575
|
mp-1575
|
CaC2
|
# generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91297813
_cell_length_b 3.91297813
_cell_length_c 7.45456745
_cell_angle_alpha 75.40707476
_cell_angle_beta 75.40707476
_cell_angle_gamma 64.24311311
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca2 C4'
_cell_volume 98.14537619
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.17724900 0.82275100 0.25000000 1
Ca Ca1 1 0.82275100 0.17724900 0.75000000 1
C C2 1 0.42144200 0.13822300 0.43881100 1
C C3 1 0.86177700 0.57855800 0.06118900 1
C C4 1 0.13822300 0.42144200 0.93881100 1
C C5 1 0.57855800 0.86177700 0.56118900 1
|
# generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62797399
_cell_length_b 4.16119600
_cell_length_c 7.45456745
_cell_angle_alpha 90.00000000
_cell_angle_beta 107.30684231
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca4 C8'
_cell_volume 196.29075190
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.82275100 0.25000000 1.0
Ca Ca1 1 0.00000000 0.17724900 0.75000000 1.0
Ca Ca2 1 0.50000000 0.32275100 0.25000000 1.0
Ca Ca3 1 0.50000000 0.67724900 0.75000000 1.0
C C4 1 0.22016750 0.35839050 0.43881100 1.0
C C5 1 0.77983250 0.35839050 0.06118900 1.0
C C6 1 0.22016750 0.64160950 0.93881100 1.0
C C7 1 0.77983250 0.64160950 0.56118900 1.0
C C8 1 0.72016750 0.85839050 0.43881100 1.0
C C9 1 0.27983250 0.85839050 0.06118900 1.0
C C10 1 0.72016750 0.14160950 0.93881100 1.0
C C11 1 0.27983250 0.14160950 0.56118900 1.0
|
[
[
1.9056611301178241,
2.860550182201253,
6.576799901716872
],
[
3.381495765243053,
0.6162613709919403,
2.849516176716873
],
[
4.131405499503157,
2.011537138592348,
5.603410533065609
],
[
1.8032852679844253,
0.48057532331702313,
7.550189270368136
],
[
3.4838716273764523,
2.9962362298761707,
1.876126808065609
],
[
1.1557513958577204,
1.4652744146008458,
3.8229055453681355
]
] |
[
[
3.786746582810329,
0,
0.9858743142168723
],
[
1.5004103125505488,
3.4768115531931936,
0.9858743142168723
],
[
0,
0,
7.45456745
]
] |
[
20,
20,
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.013914
| 2.1928
| 0.013914
| 15
| 15
|
[
"Ca",
"C"
] |
mp-753032
|
mp-753032
|
LiMn2F5
|
# generated using pymatgen
data_LiMn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.73663164
_cell_length_b 6.73663164
_cell_length_c 5.49046767
_cell_angle_alpha 86.89265025
_cell_angle_beta 86.89265025
_cell_angle_gamma 45.53531936
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F5
_chemical_formula_sum 'Li2 Mn4 F10'
_cell_volume 177.52035629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Mn Mn2 1 0.66562200 0.13227100 0.05150000 1
Mn Mn3 1 0.13227100 0.66562200 0.55150000 1
Mn Mn4 1 0.86772900 0.33437800 0.44850000 1
Mn Mn5 1 0.33437800 0.86772900 0.94850000 1
F F6 1 0.51626300 0.29456100 0.41054900 1
F F7 1 0.29456100 0.51626300 0.91054900 1
F F8 1 0.85640300 0.71654100 0.31910900 1
F F9 1 0.71654100 0.85640300 0.81910900 1
F F10 1 0.28345900 0.14359700 0.18089100 1
F F11 1 0.14359700 0.28345900 0.68089100 1
F F12 1 0.70543900 0.48373700 0.08945100 1
F F13 1 0.48373700 0.70543900 0.58945100 1
F F14 1 0.05344900 0.94655100 0.25000000 1
F F15 1 0.94655100 0.05344900 0.75000000 1
|
# generated using pymatgen
data_LiMn2F5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.42344999
_cell_length_b 5.21408800
_cell_length_c 5.49046767
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.37022015
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMn2F5
_chemical_formula_sum 'Li4 Mn8 F20'
_cell_volume 355.04071255
_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 0.75000000 0.25000000 0.00000000 1.0
Li Li1 1 0.75000000 0.75000000 0.50000000 1.0
Li Li2 1 0.25000000 0.75000000 0.00000000 1.0
Li Li3 1 0.25000000 0.25000000 0.50000000 1.0
Mn Mn4 1 0.60105350 0.73332450 0.05150000 1.0
Mn Mn5 1 0.60105350 0.26667550 0.55150000 1.0
Mn Mn6 1 0.89894650 0.23332450 0.44850000 1.0
Mn Mn7 1 0.89894650 0.76667550 0.94850000 1.0
Mn Mn8 1 0.10105350 0.23332450 0.05150000 1.0
Mn Mn9 1 0.10105350 0.76667550 0.55150000 1.0
Mn Mn10 1 0.39894650 0.73332450 0.44850000 1.0
Mn Mn11 1 0.39894650 0.26667550 0.94850000 1.0
F F12 1 0.59458800 0.88914900 0.41054900 1.0
F F13 1 0.59458800 0.11085100 0.91054900 1.0
F F14 1 0.71352800 0.43006900 0.31910900 1.0
F F15 1 0.71352800 0.56993100 0.81910900 1.0
F F16 1 0.78647200 0.93006900 0.18089100 1.0
F F17 1 0.78647200 0.06993100 0.68089100 1.0
F F18 1 0.90541200 0.38914900 0.08945100 1.0
F F19 1 0.90541200 0.61085100 0.58945100 1.0
F F20 1 0.00000000 0.94655100 0.25000000 1.0
F F21 1 0.00000000 0.05344900 0.75000000 1.0
F F22 1 0.09458800 0.38914900 0.41054900 1.0
F F23 1 0.09458800 0.61085100 0.91054900 1.0
F F24 1 0.21352800 0.93006900 0.31910900 1.0
F F25 1 0.21352800 0.06993100 0.81910900 1.0
F F26 1 0.28647200 0.43006900 0.18089100 1.0
F F27 1 0.28647200 0.56993100 0.68089100 1.0
F F28 1 0.40541200 0.88914900 0.08945100 1.0
F F29 1 0.40541200 0.11085100 0.58945100 1.0
F F30 1 0.50000000 0.44655100 0.25000000 1.0
F F31 1 0.50000000 0.55344900 0.75000000 1.0
|
[
[
2.4039076560668207,
2.9240773783101594e-17,
2.35940234897857
],
[
-0.06245541117137059,
2.7404860023817883,
3.2195051980884304
],
[
4.165447865631761,
0.2822700582453243,
-0.4047340377833191
],
[
1.5387393499186013,
3.0227560606271124,
0.5226653576706121
],
[
3.1441651398722996,
2.4582159441364637,
3.898518096463389
],
[
0.517456624159139,
5.198701946518253,
4.825917491917322
],
[
3.340338412774254,
2.2502075755836817,
-0.27123289706947845
],
[
2.211980731272231,
4.9906935779654695,
0.027312749723738594
],
[
1.3229583529551205,
1.7490274954681004,
2.2099741369921553
],
[
0.588072276598114,
4.489513497849888,
2.343380826848585
],
[
4.094832213192786,
0.9914585069136881,
2.077802627285417
],
[
3.359946136835781,
3.7319445092954764,
2.211209317141847
],
[
2.4709237585186705,
0.4902784267981066,
4.393870704410262
],
[
1.3425660770166468,
3.2307644291798945,
4.692416351203481
],
[
0.22574521503254555,
1.3702430011908941,
-0.18225614318103328
],
[
4.457159274758355,
4.110729003572683,
-2.1331920426849633
]
] |
[
[
4.807815312133641,
0,
-2.017826942042859
],
[
-0.12491082234274117,
5.480972004763577,
-0.29762124382313826
],
[
0,
0,
6.736631639999999
]
] |
[
3,
3,
25,
25,
25,
25,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.968247
| 3.4529
| 0.049482
| 15
| 15
|
[
"F",
"Li",
"Mn"
] |
mp-1207879
|
mp-1207879
|
UV5P3
|
# generated using pymatgen
data_UV5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31661300
_cell_length_b 7.51289700
_cell_length_c 10.25295098
_cell_angle_alpha 79.57992609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UV5P3
_chemical_formula_sum 'U2 V10 P6'
_cell_volume 251.26331430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.80724400 0.78112100 1
U U1 1 0.75000000 0.19275600 0.21887900 1
V V2 1 0.25000000 0.52958600 0.09164800 1
V V3 1 0.75000000 0.47041400 0.90835200 1
V V4 1 0.25000000 0.92581100 0.09468600 1
V V5 1 0.75000000 0.07418900 0.90531400 1
V V6 1 0.25000000 0.62255300 0.50036700 1
V V7 1 0.75000000 0.37744700 0.49963300 1
V V8 1 0.25000000 0.12941600 0.48669100 1
V V9 1 0.75000000 0.87058400 0.51330900 1
V V10 1 0.25000000 0.31540100 0.73110400 1
V V11 1 0.75000000 0.68459900 0.26889600 1
P P12 1 0.25000000 0.25094200 0.98987300 1
P P13 1 0.75000000 0.74905800 0.01012700 1
P P14 1 0.25000000 0.43187700 0.32778200 1
P P15 1 0.75000000 0.56812300 0.67221800 1
P P16 1 0.25000000 0.90205800 0.33638000 1
P P17 1 0.75000000 0.09794200 0.66362000 1
|
# generated using pymatgen
data_UV5P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51289700
_cell_length_b 3.31661300
_cell_length_c 10.25295098
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.42007391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UV5P3
_chemical_formula_sum 'U2 V10 P6'
_cell_volume 251.26331428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80724400 0.25000000 0.21887900 1.0
U U1 1 0.19275600 0.75000000 0.78112100 1.0
V V2 1 0.52958600 0.25000000 0.90835200 1.0
V V3 1 0.47041400 0.75000000 0.09164800 1.0
V V4 1 0.92581100 0.25000000 0.90531400 1.0
V V5 1 0.07418900 0.75000000 0.09468600 1.0
V V6 1 0.62255300 0.25000000 0.49963300 1.0
V V7 1 0.37744700 0.75000000 0.50036700 1.0
V V8 1 0.12941600 0.25000000 0.51330900 1.0
V V9 1 0.87058400 0.75000000 0.48669100 1.0
V V10 1 0.31540100 0.25000000 0.26889600 1.0
V V11 1 0.68459900 0.75000000 0.73110400 1.0
P P12 1 0.25094200 0.25000000 0.01012700 1.0
P P13 1 0.74905800 0.75000000 0.98987300 1.0
P P14 1 0.43187700 0.25000000 0.67221800 1.0
P P15 1 0.56812300 0.75000000 0.32778200 1.0
P P16 1 0.90205800 0.25000000 0.66362000 1.0
P P17 1 0.09794200 0.75000000 0.33638000 1.0
|
[
[
2.4874597499999997,
1.4242732240494542,
7.746876425325875
],
[
0.8291532499999996,
5.964722314607992,
1.1472639489202012
],
[
2.4874597499999997,
3.4758869473220044,
0.30045891911991474
],
[
0.8291532499999994,
3.9131085913354418,
8.593681455126164
],
[
2.4874597499999997,
0.5481821900174562,
0.8700021164620029
],
[
0.8291532499999995,
6.84081334863999,
8.024138257784076
],
[
2.4874597499999997,
2.788954199079637,
4.61735933629966
],
[
0.8291532499999996,
4.6000413395778095,
4.276781037946418
],
[
2.4874597499999993,
6.432741292026555,
3.8070601930075076
],
[
0.8291532500000002,
0.956254246630892,
5.08708018123857
],
[
2.4874597499999993,
5.058498956769349,
6.5657330913933905
],
[
0.8291532500000002,
2.330496581888098,
2.3284072828526874
],
[
2.4874597499999993,
5.53478622019567,
9.131291390700719
],
[
0.8291532500000002,
1.8542093184617772,
-0.23715101645464048
],
[
2.4874597499999993,
4.197858312408684,
2.588761220353625
],
[
0.8291532500000001,
3.191137226248762,
6.305379153892453
],
[
2.4874597499999997,
0.7236930010471867,
3.31580302230365
],
[
0.8291532499999995,
6.66530253761026,
5.578337351942428
]
] |
[
[
3.316613,
0,
2.03083974723025e-16
],
[
-4.524454867665457e-16,
7.388995538657447,
-1.3588106057539218
],
[
0,
0,
10.25295098
]
] |
[
92,
92,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.81863
| 0
| 0
| 11
| 11
|
[
"P",
"U",
"V"
] |
mp-1087505
|
mp-1087505
|
U(FeB3)2
|
# generated using pymatgen
data_U(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33631466
_cell_length_b 5.33631466
_cell_length_c 5.33631466
_cell_angle_alpha 146.15765585
_cell_angle_beta 110.47958921
_cell_angle_gamma 79.60421439
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeB3)2
_chemical_formula_sum 'U1 Fe2 B6'
_cell_volume 77.49122627
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.50000000 1
Fe Fe1 1 0.84829900 0.84829900 0.00000000 1
Fe Fe2 1 0.15170100 0.15170100 0.00000000 1
B B3 1 0.85410400 0.50000000 0.35410400 1
B B4 1 0.14589600 0.50000000 0.64589600 1
B B5 1 0.95665100 0.69593900 0.26071200 1
B B6 1 0.04334900 0.30406100 0.73928800 1
B B7 1 0.56477300 0.30406100 0.26071200 1
B B8 1 0.43522700 0.69593900 0.73928800 1
|
# generated using pymatgen
data_U(FeB3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.10633000
_cell_length_b 6.08492600
_cell_length_c 8.19935400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(FeB3)2
_chemical_formula_sum 'U2 Fe4 B12'
_cell_volume 154.98245272
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
U U1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.50000000 0.50000000 0.65170100 1.0
Fe Fe3 1 0.50000000 0.50000000 0.34829900 1.0
Fe Fe4 1 0.00000000 0.00000000 0.15170100 1.0
Fe Fe5 1 0.00000000 0.00000000 0.84829900 1.0
B B6 1 0.50000000 0.85410400 0.00000000 1.0
B B7 1 0.50000000 0.14589600 0.00000000 1.0
B B8 1 0.50000000 0.76071200 0.80406100 1.0
B B9 1 0.50000000 0.23928800 0.19593900 1.0
B B10 1 0.50000000 0.76071200 0.19593900 1.0
B B11 1 0.50000000 0.23928800 0.80406100 1.0
B B12 1 0.00000000 0.35410400 0.50000000 1.0
B B13 1 0.00000000 0.64589600 0.50000000 1.0
B B14 1 0.00000000 0.26071200 0.30406100 1.0
B B15 1 0.00000000 0.73928800 0.69593900 1.0
B B16 1 0.00000000 0.26071200 0.69593900 1.0
B B17 1 0.00000000 0.73928800 0.30406100 1.0
|
[
[
0.5277239496497386,
2.4431772456784326,
3.6016753624906674
],
[
2.6811255193017964,
0.7412648626933277,
1.8597155033794472
],
[
1.3461672336756483,
4.145089628663538,
6.247750392136162
],
[
2.3873846994222645,
4.1734549164858645,
2.825247520005229
],
[
1.6399080535551802,
0.7128995748710012,
5.282218375510379
],
[
2.664311212054855,
2.759681085147091,
1.9149844712858828
],
[
1.36298154092259,
2.126673406209774,
6.192481424229725
],
[
1.9133174063669205,
4.674535910511037,
4.38351630189149
],
[
2.1139753466105238,
0.2118185808458286,
3.7239495936241194
]
] |
[
[
2.971844853677968,
0,
0.9041151705342734
],
[
1.055447899299477,
4.886354491356865,
1.8670360647807076
],
[
0,
0,
5.336314660200627
]
] |
[
92,
26,
26,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.51709
| 0
| 0
| 71
| 71
|
[
"B",
"Fe",
"U"
] |
mp-1076927
|
mp-1076927
|
GdPb3
|
# generated using pymatgen
data_GdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91686000
_cell_length_b 4.91686000
_cell_length_c 4.91686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPb3
_chemical_formula_sum 'Gd1 Pb3'
_cell_volume 118.86760921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1
Pb Pb2 1 0.50000000 0.00000000 0.50000000 1
Pb Pb3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GdPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91686000
_cell_length_b 4.91686000
_cell_length_c 4.91686000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdPb3
_chemical_formula_sum 'Gd1 Pb3'
_cell_volume 118.86760921
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Pb Pb1 1 0.50000000 0.50000000 0.00000000 1.0
Pb Pb2 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.45843,
2.45843,
3.010708430427827e-16
],
[
2.45843,
0,
2.45843
],
[
-1.5053542152139136e-16,
2.45843,
2.45843
]
] |
[
[
4.91686,
0,
3.010708430427827e-16
],
[
-3.010708430427827e-16,
4.91686,
3.010708430427827e-16
],
[
0,
0,
4.91686
]
] |
[
64,
82,
82,
82
] |
[
1,
1,
1
] | -0.333131
| 0
| 0
| 221
| 221
|
[
"Gd",
"Pb"
] |
mp-977361
|
mp-977361
|
ZnFeRh2
|
# generated using pymatgen
data_ZnFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26635846
_cell_length_b 4.26635846
_cell_length_c 4.26635846
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeRh2
_chemical_formula_sum 'Zn1 Fe1 Rh2'
_cell_volume 54.91070623
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ZnFeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03354200
_cell_length_b 6.03354200
_cell_length_c 6.03354200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFeRh2
_chemical_formula_sum 'Zn4 Fe4 Rh8'
_cell_volume 219.64282449
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.4631832053404383,
1.7417335478010394,
4.266358460000002
],
[
1.231591602670219,
0.8708667739005205,
2.133179230000002
],
[
3.6947748080106564,
2.612600321701559,
6.399537690000002
]
] |
[
[
3.694774808010656,
0,
2.1331792300000005
],
[
1.2315916026702187,
3.483467095602079,
2.1331792300000005
],
[
0,
0,
4.26635846
]
] |
[
30,
26,
45,
45
] |
[
1,
1,
1
] | -0.276931
| 0
| 0
| 225
| 225
|
[
"Fe",
"Rh",
"Zn"
] |
mp-1185763
|
mp-1185763
|
Mg2GaPd
|
# generated using pymatgen
data_Mg2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61427338
_cell_length_b 4.61427338
_cell_length_c 4.61427338
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2GaPd
_chemical_formula_sum 'Mg2 Ga1 Pd1'
_cell_volume 69.46962708
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.75000000 0.75000000 1
Mg Mg1 1 0.25000000 0.25000000 0.25000000 1
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Mg2GaPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52556799
_cell_length_b 6.52556799
_cell_length_c 6.52556799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2GaPd
_chemical_formula_sum 'Mg8 Ga4 Pd4'
_cell_volume 277.87850760
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg1 1 0.75000000 0.25000000 0.75000000 1.0
Mg Mg2 1 0.75000000 0.75000000 0.75000000 1.0
Mg Mg3 1 0.75000000 0.75000000 0.25000000 1.0
Mg Mg4 1 0.25000000 0.25000000 0.75000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.25000000 1.0
Mg Mg7 1 0.25000000 0.75000000 0.75000000 1.0
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 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
|
[
[
1.332025989028762,
0.941884609558955,
2.30713669
],
[
3.9960779670862867,
2.8256538286768667,
6.921410069999999
],
[
2.6640519780575245,
1.8837692191179118,
4.61427338
],
[
0,
0,
0
]
] |
[
[
3.996077967086287,
0,
2.3071366899999997
],
[
1.3320259890287611,
3.767538438235822,
2.30713669
],
[
0,
0,
4.614273379999999
]
] |
[
12,
12,
31,
46
] |
[
1,
1,
1
] | -0.430859
| 0
| 0.014212
| 225
| 225
|
[
"Ga",
"Mg",
"Pd"
] |
mp-31095
|
mp-31095
|
Er2FeSi2
|
# generated using pymatgen
data_Er2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58527184
_cell_length_b 5.58527184
_cell_length_c 9.87514424
_cell_angle_alpha 63.09860199
_cell_angle_beta 63.09860199
_cell_angle_gamma 43.25149194
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeSi2
_chemical_formula_sum 'Er4 Fe2 Si4'
_cell_volume 184.39263217
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81155500 0.81155500 0.10908500 1
Er Er1 1 0.18844500 0.18844500 0.89091500 1
Er Er2 1 0.00071700 0.00071700 0.32781000 1
Er Er3 1 0.99928300 0.99928300 0.67219000 1
Fe Fe4 1 0.27128600 0.27128600 0.37534100 1
Fe Fe5 1 0.72871400 0.72871400 0.62465900 1
Si Si6 1 0.50115600 0.50115600 0.12646500 1
Si Si7 1 0.49884400 0.49884400 0.87353500 1
Si Si8 1 0.65301800 0.65301800 0.43649400 1
Si Si9 1 0.34698200 0.34698200 0.56350600 1
|
# generated using pymatgen
data_Er2FeSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.38426000
_cell_length_b 4.11681800
_cell_length_c 9.87514424
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.12495669
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2FeSi2
_chemical_formula_sum 'Er8 Fe4 Si8'
_cell_volume 368.78526424
_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 0.81155500 0.00000000 0.89091500 1.0
Er Er1 1 0.18844500 0.00000000 0.10908500 1.0
Er Er2 1 0.50071700 0.50000000 0.67219000 1.0
Er Er3 1 0.49928300 0.50000000 0.32781000 1.0
Er Er4 1 0.31155500 0.50000000 0.89091500 1.0
Er Er5 1 0.68844500 0.50000000 0.10908500 1.0
Er Er6 1 0.00071700 0.00000000 0.67219000 1.0
Er Er7 1 0.99928300 0.00000000 0.32781000 1.0
Fe Fe8 1 0.77128600 0.50000000 0.62465900 1.0
Fe Fe9 1 0.22871400 0.50000000 0.37534100 1.0
Fe Fe10 1 0.27128600 0.00000000 0.62465900 1.0
Fe Fe11 1 0.72871400 0.00000000 0.37534100 1.0
Si Si12 1 0.50115600 0.00000000 0.87353500 1.0
Si Si13 1 0.49884400 0.00000000 0.12646500 1.0
Si Si14 1 0.65301800 0.00000000 0.56350600 1.0
Si Si15 1 0.34698200 0.00000000 0.43649400 1.0
Si Si16 1 0.00115600 0.50000000 0.87353500 1.0
Si Si17 1 0.99884400 0.50000000 0.12646500 1.0
Si Si18 1 0.15301800 0.50000000 0.56350600 1.0
Si Si19 1 0.84698200 0.50000000 0.43649400 1.0
|
[
[
3.771788630301268,
1.3890903397622552,
1.9313148254987391
],
[
2.1813498328458896,
3.7978566543650225,
8.603304657328628
],
[
1.3098563724555365,
3.479175817992837,
3.3821724666822917
],
[
4.643282090691621,
1.70777117613444,
7.152447016145075
],
[
1.2463440747772263,
0.42578091790692546,
3.64861051194617
],
[
4.706794388369932,
4.761166076220353,
6.886008970881196
],
[
3.7045359876781743,
4.518987521064549,
2.213443850811046
],
[
2.2486024754689824,
0.6679594730627271,
8.321175632016322
],
[
3.1167712706258475,
1.3354832425779486,
4.679153453692841
],
[
2.8363671925213096,
3.851463751549328,
5.855466029134526
]
] |
[
[
4.004613120327621,
0,
0.9546015860190653
],
[
1.9485253428195373,
5.186946994127279,
0.7029163500737332
],
[
0,
0,
8.877101546734568
]
] |
[
68,
68,
68,
68,
26,
26,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.691273
| 0
| 0
| 12
| 12
|
[
"Er",
"Fe",
"Si"
] |
mp-1225148
|
mp-1225148
|
GdFe4(BiO4)3
|
# generated using pymatgen
data_GdFe4(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86325600
_cell_length_b 5.48036900
_cell_length_c 5.71003792
_cell_angle_alpha 89.83414414
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFe4(BiO4)3
_chemical_formula_sum 'Gd1 Fe4 Bi3 O12'
_cell_volume 246.06474196
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.48799700 0.55901800 1
Fe Fe1 1 0.25240200 0.99976500 0.49981900 1
Fe Fe2 1 0.74889900 0.49893000 0.00248000 1
Fe Fe3 1 0.74759800 0.99976500 0.49981900 1
Fe Fe4 1 0.25110100 0.49893000 0.00248000 1
Bi Bi5 1 0.50000000 0.00964200 0.05196200 1
Bi Bi6 1 0.00000000 0.50590300 0.45113500 1
Bi Bi7 1 0.00000000 0.98744400 0.94964100 1
O O8 1 0.50000000 0.59852200 0.96212400 1
O O9 1 0.50000000 0.89712700 0.47301400 1
O O10 1 0.00000000 0.39991400 0.03073400 1
O O11 1 0.00000000 0.09584000 0.52845200 1
O O12 1 0.79481300 0.69307100 0.69522900 1
O O13 1 0.20304400 0.80834100 0.19621700 1
O O14 1 0.30201900 0.30880200 0.30681100 1
O O15 1 0.69636500 0.19989700 0.79640600 1
O O16 1 0.69798100 0.30880200 0.30681100 1
O O17 1 0.30363500 0.19989700 0.79640600 1
O O18 1 0.20518700 0.69307100 0.69522900 1
O O19 1 0.79695600 0.80834100 0.19621700 1
|
# generated using pymatgen
data_GdFe4(BiO4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48036900
_cell_length_b 7.86325600
_cell_length_c 5.71003792
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.16585586
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdFe4(BiO4)3
_chemical_formula_sum 'Gd1 Fe4 Bi3 O12'
_cell_volume 246.06474180
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51200300 0.50000000 0.55901800 1.0
Fe Fe1 1 0.00023500 0.74759800 0.49981900 1.0
Fe Fe2 1 0.50107000 0.25110100 0.00248000 1.0
Fe Fe3 1 0.00023500 0.25240200 0.49981900 1.0
Fe Fe4 1 0.50107000 0.74889900 0.00248000 1.0
Bi Bi5 1 0.99035800 0.50000000 0.05196200 1.0
Bi Bi6 1 0.49409700 0.00000000 0.45113500 1.0
Bi Bi7 1 0.01255600 0.00000000 0.94964100 1.0
O O8 1 0.40147800 0.50000000 0.96212400 1.0
O O9 1 0.10287300 0.50000000 0.47301400 1.0
O O10 1 0.60008600 0.00000000 0.03073400 1.0
O O11 1 0.90416000 0.00000000 0.52845200 1.0
O O12 1 0.30692900 0.20518700 0.69522900 1.0
O O13 1 0.19165900 0.79695600 0.19621700 1.0
O O14 1 0.69119800 0.69798100 0.30681100 1.0
O O15 1 0.80010300 0.30363500 0.79640600 1.0
O O16 1 0.69119800 0.30201900 0.30681100 1.0
O O17 1 0.80010300 0.69636500 0.79640600 1.0
O O18 1 0.30692900 0.79481300 0.69522900 1.0
O O19 1 0.19165900 0.20304400 0.19621700 1.0
|
[
[
2.6836436392946355,
3.192000604284577,
3.931628
],
[
5.487342621428382,
2.853973485706924,
1.9847015409120006
],
[
2.7343614970894654,
0.014160834711271825,
5.888784555143999
],
[
5.487342621428382,
2.853973485706924,
5.878554459088
],
[
2.7343614970894654,
0.014160834711271823,
1.974471444856
],
[
0.05370059778481181,
0.2967037472851236,
3.9316279999999995
],
[
2.779991928524864,
2.575987164302264,
7.863256
],
[
5.427254102720528,
5.422463401631809,
6.633938412704075e-16
],
[
3.2960243620068406,
5.493741506349875,
3.931628
],
[
4.924405448167152,
2.7009165605312617,
3.931628
],
[
2.192184290545382,
0.17549157016783395,
7.863256
],
[
0.5339733479542166,
3.017468316468152,
7.863256
],
[
3.809776263190307,
3.9697673207591926,
6.249818091128
],
[
4.433250228579751,
1.1204018163474287,
1.5965869512640003
],
[
1.6974201868909389,
1.7518951042742013,
2.3748527138639997
],
[
1.108673116595522,
4.547489406881107,
5.47569626444
],
[
1.6974201868909389,
1.7518951042742013,
5.488403286135999
],
[
1.108673116595522,
4.547489406881107,
2.38755973556
],
[
3.809776263190307,
3.9697673207591926,
1.6134379088720006
],
[
4.433250228579751,
1.1204018163474287,
6.2666690487359995
]
] |
[
[
5.480369,
0,
3.3557581769981904e-16
],
[
0.016528999784685482,
5.710013996480574,
3.4963898308690057e-16
],
[
0,
0,
7.863256
]
] |
[
64,
26,
26,
26,
26,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.920226
| 1.6061
| 0.035897
| 6
| 6
|
[
"Bi",
"Fe",
"Gd",
"O"
] |
mp-1183883
|
mp-1183883
|
Eu2AgBi
|
# generated using pymatgen
data_Eu2AgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57715624
_cell_length_b 5.57715624
_cell_length_c 5.57715624
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgBi
_chemical_formula_sum 'Eu2 Ag1 Bi1'
_cell_volume 122.66578331
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2AgBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88728999
_cell_length_b 7.88728999
_cell_length_c 7.88728999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2AgBi
_chemical_formula_sum 'Eu8 Ag4 Bi4'
_cell_volume 490.66313214
_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
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
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.829958984714901,
3.4152967509447985,
8.36573436
],
[
1.6099863282383,
1.1384322503149318,
2.7885781199999977
],
[
3.2199726564766014,
2.2768645006298653,
5.577156239999999
],
[
0,
0,
0
]
] |
[
[
4.829958984714902,
0,
2.7885781199999995
],
[
1.6099863282382991,
4.553729001259732,
2.78857812
],
[
0,
0,
5.577156239999999
]
] |
[
63,
63,
47,
83
] |
[
1,
1,
1
] | -0.620361
| 0
| 0.03635
| 225
| 225
|
[
"Ag",
"Bi",
"Eu"
] |
mp-1205654
|
mp-1205654
|
CeSiRu2C
|
# generated using pymatgen
data_CeSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93332258
_cell_length_b 5.93332258
_cell_length_c 7.14245100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 141.68379453
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiRu2C
_chemical_formula_sum 'Ce2 Si2 Ru4 C2'
_cell_volume 155.89621131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.55191900 0.44808100 0.25000000 1
Ce Ce1 1 0.44808100 0.55191900 0.75000000 1
Si Si2 1 0.27206600 0.72793400 0.25000000 1
Si Si3 1 0.72793400 0.27206600 0.75000000 1
Ru Ru4 1 0.83586500 0.16413500 0.05651300 1
Ru Ru5 1 0.16413500 0.83586500 0.94348700 1
Ru Ru6 1 0.16413500 0.83586500 0.55651300 1
Ru Ru7 1 0.83586500 0.16413500 0.44348700 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeSiRu2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89434800
_cell_length_b 11.20943000
_cell_length_c 7.14245100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeSiRu2C
_chemical_formula_sum 'Ce4 Si4 Ru8 C4'
_cell_volume 311.79242285
_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 0.44808100 0.75000000 1.0
Ce Ce1 1 0.50000000 0.05191900 0.25000000 1.0
Ce Ce2 1 0.50000000 0.94808100 0.75000000 1.0
Ce Ce3 1 0.00000000 0.55191900 0.25000000 1.0
Si Si4 1 0.50000000 0.22793400 0.75000000 1.0
Si Si5 1 0.00000000 0.27206600 0.25000000 1.0
Si Si6 1 0.00000000 0.72793400 0.75000000 1.0
Si Si7 1 0.50000000 0.77206600 0.25000000 1.0
Ru Ru8 1 0.00000000 0.16413500 0.94348700 1.0
Ru Ru9 1 0.50000000 0.33586500 0.05651300 1.0
Ru Ru10 1 0.50000000 0.33586500 0.44348700 1.0
Ru Ru11 1 0.00000000 0.16413500 0.55651300 1.0
Ru Ru12 1 0.50000000 0.66413500 0.94348700 1.0
Ru Ru13 1 0.00000000 0.83586500 0.05651300 1.0
Ru Ru14 1 0.00000000 0.83586500 0.44348700 1.0
Ru Ru15 1 0.50000000 0.66413500 0.55651300 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
C C18 1 0.50000000 0.50000000 0.00000000 1.0
C C19 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
4.0179697257532605e-17,
5.022732605246915,
5.356838250000001
],
[
1.9471740007995453,
0.5819823963341777,
1.7856127500000007
],
[
1.9471740007995455,
2.5550102183407697,
5.356838250000001
],
[
6.264872868282208e-16,
3.0497047832403243,
1.7856127500000005
],
[
2.2595633236864534e-16,
1.839859793569025,
6.7388096666370005
],
[
1.9471740007995453,
3.7648552080120674,
0.40364133336300145
],
[
1.9471740007995453,
3.7648552080120674,
3.1675841666370013
],
[
2.2595633236864534e-16,
1.839859793569025,
3.974866833363001
],
[
0,
0,
0
],
[
0,
0,
3.5712255
]
] |
[
[
3.8943480015990906,
0,
1.1031790042018661e-15
],
[
-1.9471740007995453,
5.604715001581093,
3.633112252952858e-16
],
[
0,
0,
7.142451
]
] |
[
58,
58,
14,
14,
44,
44,
44,
44,
6,
6
] |
[
1,
1,
1
] | -0.565071
| 0
| 0
| 63
| 63
|
[
"C",
"Ce",
"Ru",
"Si"
] |
mp-1224357
|
mp-1224357
|
Ho4MnGe8
|
# generated using pymatgen
data_Ho4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00095800
_cell_length_b 4.18809500
_cell_length_c 15.89398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4MnGe8
_chemical_formula_sum 'Ho4 Mn1 Ge8'
_cell_volume 266.32582945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.00000000 0.10052100 1
Ho Ho1 1 0.25000000 0.50000000 0.60710500 1
Ho Ho2 1 0.75000000 0.50000000 0.39892600 1
Ho Ho3 1 0.75000000 0.00000000 0.89653000 1
Mn Mn4 1 0.25000000 0.00000000 0.31078100 1
Ge Ge5 1 0.25000000 0.00000000 0.46002000 1
Ge Ge6 1 0.25000000 0.50000000 0.94572000 1
Ge Ge7 1 0.75000000 0.50000000 0.05396000 1
Ge Ge8 1 0.75000000 0.00000000 0.56601300 1
Ge Ge9 1 0.25000000 0.50000000 0.24044900 1
Ge Ge10 1 0.25000000 0.00000000 0.74906700 1
Ge Ge11 1 0.75000000 0.00000000 0.23535100 1
Ge Ge12 1 0.75000000 0.50000000 0.75355700 1
|
# generated using pymatgen
data_Ho4MnGe8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00095800
_cell_length_b 4.18809500
_cell_length_c 15.89398400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4MnGe8
_chemical_formula_sum 'Ho4 Mn1 Ge8'
_cell_volume 266.32582945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.10052100 1.0
Ho Ho1 1 0.00000000 0.50000000 0.60710500 1.0
Ho Ho2 1 0.50000000 0.50000000 0.39892600 1.0
Ho Ho3 1 0.50000000 0.00000000 0.89653000 1.0
Mn Mn4 1 0.00000000 0.00000000 0.31078100 1.0
Ge Ge5 1 0.00000000 0.00000000 0.46002000 1.0
Ge Ge6 1 0.00000000 0.50000000 0.94572000 1.0
Ge Ge7 1 0.50000000 0.50000000 0.05396000 1.0
Ge Ge8 1 0.50000000 0.00000000 0.56601300 1.0
Ge Ge9 1 0.00000000 0.50000000 0.24044900 1.0
Ge Ge10 1 0.00000000 0.00000000 0.74906700 1.0
Ge Ge11 1 0.50000000 0.00000000 0.23535100 1.0
Ge Ge12 1 0.50000000 0.50000000 0.75355700 1.0
|
[
[
1.0002395,
0,
1.597679165664
],
[
1.0002394999999997,
2.0940475,
9.64931715632
],
[
3.0007184999999996,
2.0940475,
6.3405234611840005
],
[
3.0007184999999996,
0,
14.24943347552
],
[
1.0002395,
0,
4.939548241503999
],
[
1.0002395,
0,
7.31155051968
],
[
1.0002394999999997,
2.0940475,
15.03125854848
],
[
3.0007184999999996,
2.0940475,
0.8576393766400003
],
[
3.0007184999999996,
0,
8.996201565792
],
[
1.0002394999999997,
2.0940475,
3.8216925588160002
],
[
1.0002395,
0,
11.905658912928
],
[
3.0007184999999996,
0,
3.7406650283840004
],
[
3.0007184999999996,
2.0940475,
11.977022901088
]
] |
[
[
4.000958,
0,
2.449880204111498e-16
],
[
-2.564468568137517e-16,
4.188095,
2.564468568137517e-16
],
[
0,
0,
15.893984
]
] |
[
67,
67,
67,
67,
25,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.556794
| 0
| 0.043095
| 25
| 25
|
[
"Ge",
"Ho",
"Mn"
] |
mp-1217053
|
mp-1217053
|
U(Fe5Si)2
|
# generated using pymatgen
data_U(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73044700
_cell_length_b 6.30719320
_cell_length_c 6.30719320
_cell_angle_alpha 99.35466125
_cell_angle_beta 112.02456320
_cell_angle_gamma 67.97543680
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Fe5Si)2
_chemical_formula_sum 'U1 Fe10 Si2'
_cell_volume 161.66438071
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe1 1 0.63966000 0.36034000 0.63966000 1
Fe Fe2 1 0.36034000 0.63966000 0.36034000 1
Fe Fe3 1 0.00000000 0.35080600 0.35080600 1
Fe Fe4 1 0.00000000 0.64919400 0.64919400 1
Fe Fe5 1 0.50000000 0.19520200 0.19520200 1
Fe Fe6 1 0.50000000 0.80479800 0.80479800 1
Fe Fe7 1 0.50000000 0.00000000 0.50000000 1
Fe Fe8 1 0.00000000 0.00000000 0.50000000 1
Fe Fe9 1 0.50000000 0.50000000 0.00000000 1
Fe Fe10 1 0.00000000 0.50000000 0.00000000 1
Si Si11 1 0.26186900 0.23813100 0.76186900 1
Si Si12 1 0.73813100 0.76186900 0.23813100 1
|
# generated using pymatgen
data_U(Fe5Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73044700
_cell_length_b 8.16266200
_cell_length_c 8.37356400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U(Fe5Si)2
_chemical_formula_sum 'U2 Fe20 Si4'
_cell_volume 323.32876123
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Fe Fe2 1 0.50000000 0.50000000 0.13966000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.86034000 1.0
Fe Fe4 1 0.00000000 0.35080600 0.00000000 1.0
Fe Fe5 1 0.00000000 0.64919400 0.00000000 1.0
Fe Fe6 1 0.50000000 0.19520200 0.00000000 1.0
Fe Fe7 1 0.50000000 0.80479800 0.00000000 1.0
Fe Fe8 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe10 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe11 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe12 1 0.00000000 0.00000000 0.63966000 1.0
Fe Fe13 1 0.00000000 0.00000000 0.36034000 1.0
Fe Fe14 1 0.50000000 0.85080600 0.50000000 1.0
Fe Fe15 1 0.50000000 0.14919400 0.50000000 1.0
Fe Fe16 1 0.00000000 0.69520200 0.50000000 1.0
Fe Fe17 1 0.00000000 0.30479800 0.50000000 1.0
Fe Fe18 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe19 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe20 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe21 1 0.75000000 0.75000000 0.25000000 1.0
Si Si22 1 0.00000000 0.50000000 0.26186900 1.0
Si Si23 1 0.00000000 0.50000000 0.73813100 1.0
Si Si24 1 0.50000000 0.00000000 0.76186900 1.0
Si Si25 1 0.50000000 0.00000000 0.23813100 1.0
|
[
[
0,
0,
0
],
[
2.946934582458668,
3.738820635122146,
5.329461668217372
],
[
3.574996035222676,
2.10619177009648,
3.7768724648521648
],
[
1.3871306343212912,
3.7945469833935004,
2.8781575981295298
],
[
0.749565999229375,
2.050465421825125,
4.454239747950579
],
[
3.912226169353648,
4.70405429369514,
2.943227366878094
],
[
2.6097044483276957,
1.1409581115234861,
6.163106766191444
],
[
2.192616992065339,
0,
4.040564993494715
],
[
0,
0,
3.1535965999999997
],
[
3.260965308840672,
2.922506202609313,
7.706763666534769
],
[
1.0683483167753332,
2.922506202609313,
0.5126020730400539
],
[
4.864760073446974,
4.45313375615151,
6.895723968178001
],
[
1.6571705442343703,
1.3918786490671167,
2.2106101648915373
]
] |
[
[
4.385233984130678,
0,
1.7739367869894305
],
[
2.1366966335506663,
5.845012405218626,
1.0252041460801078
],
[
0,
0,
6.3071932
]
] |
[
92,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.214106
| 0
| 0.011786
| 71
| 71
|
[
"Fe",
"Si",
"U"
] |
mp-608777
|
mp-608777
|
Eu(InAs)2
|
# generated using pymatgen
data_Eu(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31951412
_cell_length_b 4.31951412
_cell_length_c 17.75254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000191
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(InAs)2
_chemical_formula_sum 'Eu2 In4 As4'
_cell_volume 286.85400656
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.33333300 0.66666700 0.82958100 1
In In3 1 0.66666700 0.33333300 0.32958100 1
In In4 1 0.66666700 0.33333300 0.17041900 1
In In5 1 0.33333300 0.66666700 0.67041900 1
As As6 1 0.66666700 0.33333300 0.60399700 1
As As7 1 0.66666700 0.33333300 0.89600300 1
As As8 1 0.33333300 0.66666700 0.10399700 1
As As9 1 0.33333300 0.66666700 0.39600300 1
|
# generated using pymatgen
data_Eu(InAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31951412
_cell_length_b 4.31951412
_cell_length_c 17.75254000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(InAs)2
_chemical_formula_sum 'Eu2 In4 As4'
_cell_volume 286.85401146
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1.0
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1.0
In In2 1 0.33333333 0.66666667 0.82958100 1.0
In In3 1 0.66666667 0.33333333 0.32958100 1.0
In In4 1 0.66666667 0.33333333 0.17041900 1.0
In In5 1 0.33333333 0.66666667 0.67041900 1.0
As As6 1 0.66666667 0.33333333 0.60399700 1.0
As As7 1 0.66666667 0.33333333 0.89600300 1.0
As As8 1 0.33333333 0.66666667 0.10399700 1.0
As As9 1 0.33333333 0.66666667 0.39600300 1.0
|
[
[
0,
0,
8.87627
],
[
0,
0,
0
],
[
2.1597569976485906,
1.2469363319747289,
3.0253701142600007
],
[
-3.8189873468401573e-16,
2.4938726639494577,
11.901640114260001
],
[
-3.8189873468401573e-16,
2.4938726639494577,
14.72716988574
],
[
2.1597569976485906,
1.2469363319747289,
5.850899885740001
],
[
-3.8189873468401573e-16,
2.4938726639494577,
7.030059097620001
],
[
-3.8189873468401573e-16,
2.4938726639494577,
1.8462109023800006
],
[
2.1597569976485906,
1.2469363319747289,
15.90632909762
],
[
2.1597569976485906,
1.2469363319747289,
10.722480902380001
]
] |
[
[
4.319513995297182,
0,
1.223618727964551e-15
],
[
-2.1597569976485915,
3.740808995924186,
2.644939570464898e-16
],
[
0,
0,
17.75254
]
] |
[
63,
63,
49,
49,
49,
49,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.601781
| 0
| 0
| 194
| 194
|
[
"As",
"Eu",
"In"
] |
mp-9420
|
mp-9420
|
Dy(CuO2)2
|
# generated using pymatgen
data_Dy(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28762373
_cell_length_b 6.28762373
_cell_length_c 6.28762373
_cell_angle_alpha 126.13157371
_cell_angle_beta 126.13157371
_cell_angle_gamma 79.67199794
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuO2)2
_chemical_formula_sum 'Dy2 Cu4 O8'
_cell_volume 156.65601276
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.87500000 0.62500000 0.25000000 1
Cu Cu3 1 0.37500000 0.62500000 0.75000000 1
Cu Cu4 1 0.37500000 0.12500000 0.75000000 1
Cu Cu5 1 0.37500000 0.62500000 0.25000000 1
O O6 1 0.40502700 0.84481300 0.14482900 1
O O7 1 0.69998400 0.26019800 0.85517100 1
O O8 1 0.34497300 0.40518700 0.35517100 1
O O9 1 0.05001600 0.98980200 0.64482900 1
O O10 1 0.01019800 0.65502700 0.06021400 1
O O11 1 0.59481300 0.94998400 0.93978600 1
O O12 1 0.15518700 0.30001600 0.56021400 1
O O13 1 0.73980200 0.59497300 0.43978600 1
|
# generated using pymatgen
data_Dy(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69617400
_cell_length_b 5.69617400
_cell_length_c 9.65629599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(CuO2)2
_chemical_formula_sum 'Dy4 Cu8 O16'
_cell_volume 313.31202486
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.25000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.75000000 1.0
Dy Dy3 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu4 1 0.25000000 0.00000000 0.37500000 1.0
Cu Cu5 1 0.75000000 0.00000000 0.37500000 1.0
Cu Cu6 1 0.00000000 0.25000000 0.62500000 1.0
Cu Cu7 1 0.00000000 0.75000000 0.62500000 1.0
Cu Cu8 1 0.75000000 0.50000000 0.87500000 1.0
Cu Cu9 1 0.25000000 0.50000000 0.87500000 1.0
Cu Cu10 1 0.50000000 0.75000000 0.12500000 1.0
Cu Cu11 1 0.50000000 0.25000000 0.12500000 1.0
O O12 1 0.64747850 0.29230750 0.30250550 1.0
O O13 1 0.35252150 0.70769250 0.30250550 1.0
O O14 1 0.85252150 0.70769250 0.44749450 1.0
O O15 1 0.14747850 0.29230750 0.44749450 1.0
O O16 1 0.29230750 0.85252150 0.55250550 1.0
O O17 1 0.70769250 0.14747850 0.55250550 1.0
O O18 1 0.29230750 0.35252150 0.69749450 1.0
O O19 1 0.70769250 0.64747850 0.69749450 1.0
O O20 1 0.14747850 0.79230750 0.80250550 1.0
O O21 1 0.85252150 0.20769250 0.80250550 1.0
O O22 1 0.35252150 0.20769250 0.94749450 1.0
O O23 1 0.64747850 0.79230750 0.94749450 1.0
O O24 1 0.79230750 0.35252150 0.05250550 1.0
O O25 1 0.20769250 0.64747850 0.05250550 1.0
O O26 1 0.79230750 0.85252150 0.19749450 1.0
O O27 1 0.20769250 0.14747850 0.19749450 1.0
|
[
[
0,
0,
0
],
[
3.4809861421506016,
1.2265427330841983,
0.5636321675371301
],
[
3.6241712596445965,
3.0663568327104955,
-2.29836361385943
],
[
1.0850242117786428,
3.066356832710495,
-1.0082737652105582
],
[
1.0850242117786428,
3.066356832710495,
2.135538099789441
],
[
1.7404930710753006,
0.6132713665420992,
3.4256279487685646
],
[
1.7157428502094638,
1.2765758642521692,
-1.0561303837957225
],
[
2.447227387448829,
4.1447969838602425,
-3.325584200893434
],
[
0.4543055733478218,
4.856137801168821,
-0.9604171466253933
],
[
-0.277178963891543,
1.987916681560748,
1.309036670472317
],
[
-1.1935814144718786,
4.660783886985035,
1.3266394177728205
],
[
2.1619357449675594,
3.2136744272957722,
0.5792697272077713
],
[
0.008112678589726635,
2.919039238125218,
3.6918064723711126
],
[
3.363629838029164,
1.471929778435955,
2.944436781806062
]
] |
[
[
5.078294095731907,
0,
-2.5801796972977438
],
[
-1.310937718593316,
4.906170932336792,
-2.5801796979582465
],
[
0,
0,
6.287623729999999
]
] |
[
66,
66,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.083561
| 0
| 0
| 88
| 88
|
[
"Cu",
"Dy",
"O"
] |
mp-1286264
|
mp-1286264
|
SrMn2BiO6
|
# generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55133071
_cell_length_b 5.70551747
_cell_length_c 5.47189513
_cell_angle_alpha 60.43486976
_cell_angle_beta 61.40908336
_cell_angle_gamma 93.15601745
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr1 Mn2 Bi1 O6'
_cell_volume 122.36656715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.02640800 0.02642200 0.94717700 1
Mn Mn1 1 0.78751200 0.28749600 0.42499900 1
Mn Mn2 1 0.28489900 0.78490600 0.43019700 1
Bi Bi3 1 0.48166500 0.48169900 0.03660300 1
O O4 1 0.04071700 0.54069100 0.91861500 1
O O5 1 0.54278200 0.04277200 0.91444900 1
O O6 1 0.55267900 0.52115600 0.39679100 1
O O7 1 0.05051700 0.08205100 0.39679100 1
O O8 1 0.06554700 0.53839200 0.39278100 1
O O9 1 0.54170400 0.06884400 0.39273600 1
|
# generated using pymatgen
data_SrMn2BiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73838883
_cell_length_b 7.73855400
_cell_length_c 5.55133071
_cell_angle_alpha 90.00000000
_cell_angle_beta 132.59279587
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrMn2BiO6
_chemical_formula_sum 'Sr2 Mn4 Bi2 O12'
_cell_volume 244.73313427
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47359900 0.50000000 1.0
Sr Sr1 1 0.00000000 0.97359900 0.50000000 1.0
Mn Mn2 1 0.50000000 0.21251000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.71510900 0.00000000 1.0
Mn Mn4 1 0.00000000 0.71251000 0.00000000 1.0
Mn Mn5 1 0.00000000 0.21510900 0.00000000 1.0
Bi Bi6 1 0.50000000 0.01831200 0.50000000 1.0
Bi Bi7 1 0.00000000 0.51831200 0.50000000 1.0
O O8 1 0.50000000 0.95931800 0.00000000 1.0
O O9 1 0.50000000 0.45723500 0.00000000 1.0
O O10 1 0.71954100 0.19840600 0.46846300 1.0
O O11 1 0.28045900 0.19840600 0.53153700 1.0
O O12 1 0.73477200 0.19640100 0.97283100 1.0
O O13 1 0.26522800 0.19640100 0.02716900 1.0
O O14 1 0.00000000 0.45931800 0.00000000 1.0
O O15 1 0.00000000 0.95723500 0.00000000 1.0
O O16 1 0.21954100 0.69840600 0.46846300 1.0
O O17 1 0.78045900 0.69840600 0.53153700 1.0
O O18 1 0.23477200 0.69640100 0.97283100 1.0
O O19 1 0.76522800 0.69640100 0.02716900 1.0
|
[
[
4.640065461492766,
0.12112116009677977,
2.9326856491228153
],
[
3.013010445755647,
1.3190007626084166,
0.1571169528602838
],
[
-0.08682113242656886,
3.600910389624731,
0.157052937763483
],
[
1.802752345208323,
2.2099094949546934,
2.932537381353782
],
[
1.4351087114710204,
2.4805683321604675,
0.15719659237257036
],
[
4.5381323579454875,
0.19625931244195965,
0.15708074891528617
],
[
2.1835863073169484,
0.37643856480516324,
-1.2937805781213847
],
[
3.6666187913439674,
2.3909420686230747,
1.6078133745764804
],
[
2.11965000114694,
0.31576099715848227,
1.5374046250310296
],
[
3.705436393409528,
2.4701357910423254,
-1.2232456902078017
]
] |
[
[
4.804697293920458,
0,
-2.618623210743701
],
[
-1.4272989859371306,
4.58774895256923,
-2.6185899768120424
],
[
0,
0,
5.55133071
]
] |
[
38,
25,
25,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.118046
| 0
| 0.048954
| 5
| 5
|
[
"Bi",
"Mn",
"O",
"Sr"
] |
mp-558663
|
mp-558663
|
Ca2CuTe4(ClO5)2
|
# generated using pymatgen
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43945400
_cell_length_b 7.33398346
_cell_length_c 8.83337955
_cell_angle_alpha 72.28942942
_cell_angle_beta 79.24064201
_cell_angle_gamma 77.87802752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuTe4(ClO5)2
_chemical_formula_sum 'Ca2 Cu1 Te4 Cl2 O10'
_cell_volume 325.33717410
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.82866200 0.89945100 0.89472300 1
Ca Ca1 1 0.17133800 0.10054900 0.10527700 1
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1
Te Te3 1 0.39240900 0.18089000 0.60700800 1
Te Te4 1 0.38285800 0.59101500 0.14638200 1
Te Te5 1 0.61714200 0.40898500 0.85361800 1
Te Te6 1 0.60759100 0.81911000 0.39299200 1
Cl Cl7 1 0.87885300 0.40316500 0.34673900 1
Cl Cl8 1 0.12114700 0.59683500 0.65326100 1
O O9 1 0.67030500 0.60266300 0.97300400 1
O O10 1 0.34349400 0.04704400 0.37818300 1
O O11 1 0.16637500 0.80139900 0.03582600 1
O O12 1 0.10544300 0.05393200 0.67956000 1
O O13 1 0.83362500 0.19860100 0.96417400 1
O O14 1 0.32969500 0.39733700 0.02699600 1
O O15 1 0.54645600 0.82798600 0.17780200 1
O O16 1 0.65650600 0.95295600 0.62181700 1
O O17 1 0.89455700 0.94606800 0.32044000 1
O O18 1 0.45354400 0.17201400 0.82219800 1
|
# generated using pymatgen
data_Ca2CuTe4(ClO5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43945400
_cell_length_b 7.33398346
_cell_length_c 8.83337955
_cell_angle_alpha 72.28942942
_cell_angle_beta 79.24064201
_cell_angle_gamma 77.87802752
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CuTe4(ClO5)2
_chemical_formula_sum 'Ca2 Cu1 Te4 Cl2 O10'
_cell_volume 325.33717402
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.82866200 0.89945100 0.89472300 1.0
Ca Ca1 1 0.17133800 0.10054900 0.10527700 1.0
Cu Cu2 1 0.00000000 0.00000000 0.50000000 1.0
Te Te3 1 0.39240900 0.18089000 0.60700800 1.0
Te Te4 1 0.38285800 0.59101500 0.14638200 1.0
Te Te5 1 0.61714200 0.40898500 0.85361800 1.0
Te Te6 1 0.60759100 0.81911000 0.39299200 1.0
Cl Cl7 1 0.87885300 0.40316500 0.34673900 1.0
Cl Cl8 1 0.12114700 0.59683500 0.65326100 1.0
O O9 1 0.67030500 0.60266300 0.97300400 1.0
O O10 1 0.34349400 0.04704400 0.37818300 1.0
O O11 1 0.16637500 0.80139900 0.03582600 1.0
O O12 1 0.10544300 0.05393200 0.67956000 1.0
O O13 1 0.83362500 0.19860100 0.96417400 1.0
O O14 1 0.32969500 0.39733700 0.02699600 1.0
O O15 1 0.54645600 0.82798600 0.17780200 1.0
O O16 1 0.65650600 0.95295600 0.62181700 1.0
O O17 1 0.89455700 0.94606800 0.32044000 1.0
O O18 1 0.45354400 0.17201400 0.82219800 1.0
|
[
[
5.456920651151911,
6.199145633816506,
10.751633706608978
],
[
1.0305977227116192,
0.6929981670314623,
1.3282699735300803
],
[
0,
0,
4.416689775
],
[
2.3038483457488144,
1.246719892135389,
6.163985251896597
],
[
2.721865474243017,
4.073360368458162,
3.00041675826438
],
[
3.765652899620513,
2.8187834323898064,
9.079486921874677
],
[
4.183670028114716,
5.645423908712579,
5.915918428242461
],
[
5.15753518170042,
2.7786711554688712,
4.85480504863021
],
[
1.3299831921631105,
4.1134726453790975,
7.225098631508848
],
[
4.271254496883272,
4.153640059450439,
10.620161469352452
],
[
1.8893766142844644,
0.3242340129670918,
3.7943970872100907
],
[
1.8056317283347874,
5.5233571498557605,
2.273383282175113
],
[
0.6251507631887508,
0.37170709946733266,
6.230210395179144
],
[
4.681886645528743,
1.3687866509922073,
9.806520397963943
],
[
2.2162638769802583,
2.7385037413975293,
1.4597422107866065
],
[
3.8671265016190444,
5.706598577088906,
3.972786140393904
],
[
4.598141759579066,
6.567909787880876,
8.285506592928966
],
[
5.86236761067478,
6.5204367013806355,
5.849693284959915
],
[
2.6203918722444857,
1.1855452237590625,
8.107117539745154
]
] |
[
[
5.343827963921162,
0,
1.0154617226317393
],
[
1.1436904099423686,
6.892143800847968,
2.231062407507318
],
[
0,
0,
8.83337955
]
] |
[
20,
20,
29,
52,
52,
52,
52,
17,
17,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.921024
| 0.5744
| 0
| 2
| 2
|
[
"Ca",
"Cl",
"Cu",
"O",
"Te"
] |
mp-1212164
|
mp-1212164
|
Hg3(SeF)2
|
# generated using pymatgen
data_Hg3(SeF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47203081
_cell_length_b 7.47203081
_cell_length_c 7.47203081
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3(SeF)2
_chemical_formula_sum 'Hg6 Se4 F4'
_cell_volume 321.13975473
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hg Hg0 1 0.16459900 0.91459900 0.25000000 1
Hg Hg1 1 0.33540100 0.58540100 0.75000000 1
Hg Hg2 1 0.91459900 0.25000000 0.16459900 1
Hg Hg3 1 0.58540100 0.75000000 0.33540100 1
Hg Hg4 1 0.25000000 0.16459900 0.91459900 1
Hg Hg5 1 0.75000000 0.33540100 0.58540100 1
Se Se6 1 0.92047000 0.92047000 0.92047000 1
Se Se7 1 0.57953000 0.50000000 0.00000000 1
Se Se8 1 0.00000000 0.57953000 0.50000000 1
Se Se9 1 0.50000000 0.00000000 0.57953000 1
F F10 1 0.47676500 0.47676500 0.47676500 1
F F11 1 0.02323500 0.50000000 0.00000000 1
F F12 1 0.00000000 0.02323500 0.50000000 1
F F13 1 0.50000000 0.00000000 0.02323500 1
|
# generated using pymatgen
data_Hg3(SeF)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62795800
_cell_length_b 8.62795800
_cell_length_c 8.62795800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hg3(SeF)2
_chemical_formula_sum 'Hg12 Se8 F8'
_cell_volume 642.27950936
_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
Hg Hg0 1 0.75000000 0.41459900 0.50000000 1.0
Hg Hg1 1 0.25000000 0.08540100 0.50000000 1.0
Hg Hg2 1 0.41459900 0.50000000 0.75000000 1.0
Hg Hg3 1 0.08540100 0.50000000 0.25000000 1.0
Hg Hg4 1 0.50000000 0.75000000 0.41459900 1.0
Hg Hg5 1 0.50000000 0.25000000 0.08540100 1.0
Hg Hg6 1 0.25000000 0.91459900 0.00000000 1.0
Hg Hg7 1 0.75000000 0.58540100 0.00000000 1.0
Hg Hg8 1 0.91459900 0.00000000 0.25000000 1.0
Hg Hg9 1 0.58540100 0.00000000 0.75000000 1.0
Hg Hg10 1 0.00000000 0.25000000 0.91459900 1.0
Hg Hg11 1 0.00000000 0.75000000 0.58540100 1.0
Se Se12 1 0.46023500 0.46023500 0.46023500 1.0
Se Se13 1 0.03976500 0.53976500 0.96023500 1.0
Se Se14 1 0.96023500 0.03976500 0.53976500 1.0
Se Se15 1 0.53976500 0.96023500 0.03976500 1.0
Se Se16 1 0.96023500 0.96023500 0.96023500 1.0
Se Se17 1 0.53976500 0.03976500 0.46023500 1.0
Se Se18 1 0.46023500 0.53976500 0.03976500 1.0
Se Se19 1 0.03976500 0.46023500 0.53976500 1.0
F F20 1 0.23838250 0.23838250 0.23838250 1.0
F F21 1 0.76161750 0.26161750 0.23838250 1.0
F F22 1 0.23838250 0.76161750 0.26161750 1.0
F F23 1 0.26161750 0.23838250 0.76161750 1.0
F F24 1 0.73838250 0.73838250 0.73838250 1.0
F F25 1 0.26161750 0.76161750 0.73838250 1.0
F F26 1 0.73838250 0.26161750 0.76161750 1.0
F F27 1 0.76161750 0.73838250 0.26161750 1.0
|
[
[
2.9425739638366495,
4.054643803909286,
3.3106028024021983
],
[
-1.181399411833091,
5.096687609264566,
1.6707510706550628
],
[
5.584335791841989,
0.5210219026776398,
3.310602801988088
],
[
3.221536968175805,
2.5294219017136443,
-0.8199258667017846
],
[
-0.27896300433915544,
1.525221902195642,
1.6707510705136022
],
[
0.2789630043391555,
4.575665706586927,
-1.6707510705136022
],
[
0.5602648484833723,
8.772839238031235e-16,
-0.19808353686092406
],
[
5.283523656010677,
3.050443804391284,
0.594250609491082
],
[
3.242216679765432,
0.4852035915264786,
2.2925933993853342
],
[
1.481042127761873,
2.565240212864807,
4.783270336328072
],
[
3.686032666870329,
3.760497217316973e-16,
-1.3032093475345865
],
[
-1.7611745520035589,
3.050443804391284,
-1.071725832186911
],
[
1.679332770571953,
3.1921979279813475,
1.1874675894466398
],
[
3.440507322575512,
5.959133485192504,
-1.3032093474961002
]
] |
[
[
7.0446982080142355,
0,
-2.4906769377709557
],
[
-3.522349104007118,
6.100887608782568,
-2.4906769361145225
],
[
0,
0,
7.47203081
]
] |
[
80,
80,
80,
80,
80,
80,
34,
34,
34,
34,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.04079
| 1.9752
| 0
| 199
| 199
|
[
"F",
"Hg",
"Se"
] |
mp-752923
|
mp-752923
|
V2OF5
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25307000
_cell_length_b 7.60928221
_cell_length_c 5.41336993
_cell_angle_alpha 92.54403433
_cell_angle_beta 90.00021554
_cell_angle_gamma 90.00024120
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 216.17045433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.48242300 0.49467300 0.47594000 1
V V1 1 0.51757700 0.99467400 0.47595100 1
V V2 1 0.00042900 0.50031200 0.00048200 1
V V3 1 0.99957400 0.00030700 0.00045600 1
O O4 1 0.70028000 0.96314900 0.22222700 1
O O5 1 0.29971500 0.46315600 0.22222600 1
F F6 1 0.90290400 0.25075400 0.00090800 1
F F7 1 0.79736800 0.54956400 0.30007500 1
F F8 1 0.79379000 0.94846400 0.70751000 1
F F9 1 0.69920100 0.54298200 0.78274300 1
F F10 1 0.59516200 0.25010100 0.51013300 1
F F11 1 0.40483900 0.75010400 0.51013400 1
F F12 1 0.30079700 0.04298500 0.78273100 1
F F13 1 0.20263500 0.04957000 0.30006300 1
F F14 1 0.20621000 0.44845900 0.70750500 1
F F15 1 0.09709500 0.75074600 0.00091800 1
|
# generated using pymatgen
data_V2OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41336993
_cell_length_b 5.25307000
_cell_length_c 7.60928221
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.54403433
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2OF5
_chemical_formula_sum 'V4 O2 F10'
_cell_volume 216.17045429
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.47594000 0.01757450 0.49467300 1.0
V V1 1 0.47594000 0.98242550 0.99467300 1.0
V V2 1 0.00048200 0.49956850 0.50031200 1.0
V V3 1 0.00048200 0.50043150 0.00031200 1.0
O O4 1 0.22222700 0.79971750 0.96314900 1.0
O O5 1 0.22222700 0.20028250 0.46314900 1.0
F F6 1 0.00090800 0.59709350 0.25075400 1.0
F F7 1 0.30007500 0.70262950 0.54956400 1.0
F F8 1 0.70751000 0.70620750 0.94846400 1.0
F F9 1 0.78274300 0.80079650 0.54298200 1.0
F F10 1 0.51013300 0.90483550 0.25010100 1.0
F F11 1 0.51013300 0.09516450 0.75010100 1.0
F F12 1 0.78274300 0.19920350 0.04298200 1.0
F F13 1 0.30007500 0.29737050 0.04956400 1.0
F F14 1 0.70751000 0.29379250 0.44846400 1.0
F F15 1 0.00090800 0.40290650 0.75075400 1.0
|
[
[
2.7188570090617614,
2.834134575489303,
3.7192409346470328
],
[
2.534190586518534,
2.8340750871094795,
-0.0854043591117353
],
[
5.250795067231308,
5.405427856779601,
3.5620764582227795
],
[
0.002216441572037928,
5.405568465677365,
7.366771457363695
],
[
1.5744335147139816,
4.206223240052745,
0.09351641846132715
],
[
3.6786294992239617,
4.206228648087275,
3.8980951600958886
],
[
0.5100307281294878,
5.403124034070066,
5.461156026439686
],
[
1.0644251186369904,
3.7852185680062407,
3.2593091976126414
],
[
1.0832293124255077,
1.5817960195108696,
0.32186666369706146
],
[
1.5801135588313673,
1.1749333577588055,
3.425368847001891
],
[
2.1266318812464196,
2.6492176508247502,
5.58847683623622
],
[
3.1264119228689373,
2.6492122427902207,
1.7838089348656625
],
[
3.672957658836311,
1.174998254173158,
7.22997543042681
],
[
4.1885991986627955,
3.7852834644205937,
7.063888611565889
],
[
4.169828182891279,
1.5818230596835163,
4.126531619926106
],
[
4.743001811935741,
5.4030699537247715,
1.656560378857045
]
] |
[
[
5.253069999953453,
0,
-0.00002211402820213316
],
[
-0.00002137599539575737,
5.408034529422782,
-0.24028426320127988
],
[
0,
0,
7.609282210000001
]
] |
[
23,
23,
23,
23,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.041409
| 1.5646
| 0.005162
| 7
| 7
|
[
"F",
"O",
"V"
] |
mp-1104089
|
mp-1104089
|
Hf(Ni2As)2
|
# generated using pymatgen
data_Hf(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03084300
_cell_length_b 7.03084300
_cell_length_c 3.76268100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(Ni2As)2
_chemical_formula_sum 'Hf2 Ni8 As4'
_cell_volume 185.99968158
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.00000000 1
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1
Ni Ni2 1 0.59081900 0.15616500 0.50000000 1
Ni Ni3 1 0.40918100 0.84383500 0.50000000 1
Ni Ni4 1 0.09081900 0.34383500 0.00000000 1
Ni Ni5 1 0.90918100 0.65616500 0.00000000 1
Ni Ni6 1 0.15616500 0.59081900 0.50000000 1
Ni Ni7 1 0.84383500 0.40918100 0.50000000 1
Ni Ni8 1 0.34383500 0.09081900 0.00000000 1
Ni Ni9 1 0.65616500 0.90918100 0.00000000 1
As As10 1 0.71635200 0.71635200 0.50000000 1
As As11 1 0.28364800 0.28364800 0.50000000 1
As As12 1 0.21635200 0.78364800 0.00000000 1
As As13 1 0.78364800 0.21635200 0.00000000 1
|
# generated using pymatgen
data_Hf(Ni2As)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03084300
_cell_length_b 7.03084300
_cell_length_c 3.76268100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf(Ni2As)2
_chemical_formula_sum 'Hf2 Ni8 As4'
_cell_volume 185.99968158
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.50000000 0.50000000 0.00000000 1.0
Hf Hf1 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni2 1 0.15616500 0.59081900 0.50000000 1.0
Ni Ni3 1 0.84383500 0.40918100 0.50000000 1.0
Ni Ni4 1 0.34383500 0.09081900 0.00000000 1.0
Ni Ni5 1 0.65616500 0.90918100 0.00000000 1.0
Ni Ni6 1 0.59081900 0.15616500 0.50000000 1.0
Ni Ni7 1 0.40918100 0.84383500 0.50000000 1.0
Ni Ni8 1 0.09081900 0.34383500 0.00000000 1.0
Ni Ni9 1 0.90918100 0.65616500 0.00000000 1.0
As As10 1 0.71635200 0.71635200 0.50000000 1.0
As As11 1 0.28364800 0.28364800 0.50000000 1.0
As As12 1 0.78364800 0.21635200 0.00000000 1.0
As As13 1 0.21635200 0.78364800 0.00000000 1.0
|
[
[
3.762681,
3.5154215,
3.5154215000000004
],
[
1.8813405,
0,
1.1519888107156406e-16
],
[
1.8813404999999999,
4.153955630417,
1.0979715970950004
],
[
1.8813404999999999,
2.876887369583,
5.9328714029050005
],
[
3.762681,
0.638534130417,
2.417449902905
],
[
3.7626809999999997,
6.392308869583,
4.613393097095001
],
[
1.8813405,
1.097971597095,
4.153955630417001
],
[
1.8813404999999996,
5.932871402905,
2.8768873695830006
],
[
3.762681,
2.417449902905,
0.6385341304170005
],
[
3.7626809999999997,
4.613393097095001,
6.392308869583
],
[
1.8813405000000003,
5.0365584447359995,
5.036558444736
],
[
1.8813404999999999,
1.9942845552639996,
1.9942845552640003
],
[
3.762681,
1.521136944736,
5.509706055264
],
[
3.7626809999999997,
5.509706055264,
1.5211369447360006
]
] |
[
[
3.762681,
0,
2.303977621431281e-16
],
[
-4.305149687628787e-16,
7.030843,
4.305149687628787e-16
],
[
0,
0,
7.030843
]
] |
[
72,
72,
28,
28,
28,
28,
28,
28,
28,
28,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.495488
| 0
| 0
| 136
| 136
|
[
"As",
"Hf",
"Ni"
] |
mp-642822
|
mp-642822
|
CaC2
|
# generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93076600
_cell_length_b 3.96984475
_cell_length_c 7.44975234
_cell_angle_alpha 101.21007744
_cell_angle_beta 85.54205829
_cell_angle_gamma 119.53073083
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca2 C4'
_cell_volume 99.19593134
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.77067100 0.96434300 0.24585600 1
Ca Ca1 1 0.22932900 0.03565700 0.75414400 1
C C2 1 0.87056500 0.43044700 0.93763700 1
C C3 1 0.12943500 0.56955300 0.06236300 1
C C4 1 0.55436200 0.63592300 0.56936500 1
C C5 1 0.44563800 0.36407700 0.43063500 1
|
# generated using pymatgen
data_CaC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.93076600
_cell_length_b 3.96984475
_cell_length_c 7.44975234
_cell_angle_alpha 101.21007744
_cell_angle_beta 85.54205829
_cell_angle_gamma 119.53073083
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaC2
_chemical_formula_sum 'Ca2 C4'
_cell_volume 99.19593143
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.77067100 0.96434300 0.24585600 1.0
Ca Ca1 1 0.22932900 0.03565700 0.75414400 1.0
C C2 1 0.87056500 0.43044700 0.93763700 1.0
C C3 1 0.12943500 0.56955300 0.06236300 1.0
C C4 1 0.55436200 0.63592300 0.56936500 1.0
C C5 1 0.44563800 0.36407700 0.43063500 1.0
|
[
[
2.7333416375287487,
3.2765910944041883,
6.432498717864286
],
[
3.0879988587723544,
0.12115337452874148,
2.0945465229246256
],
[
1.3261504249059062,
1.4625489134187728,
0.836338881306593
],
[
4.495190071395197,
1.9351955555141571,
7.690706359482318
],
[
2.9562213561337733,
2.1607038559172356,
3.835062083076017
],
[
2.8651191401673297,
1.2370406130156943,
4.691983157712894
]
] |
[
[
3.918874090419701,
0,
0.30552775682933325
],
[
1.9024664058814018,
3.3977444689329297,
0.7717651439595782
],
[
0,
0,
7.44975234
]
] |
[
20,
20,
6,
6,
6,
6
] |
[
1,
1,
1
] | 0.023301
| 2.5537
| 0.023301
| 2
| 2
|
[
"Ca",
"C"
] |
mvc-5855
|
mvc-5855
|
Ca2NiIrO6
|
# generated using pymatgen
data_Ca2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.63177100
_cell_length_b 5.42189700
_cell_length_c 9.43446194
_cell_angle_alpha 55.11930541
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NiIrO6
_chemical_formula_sum 'Ca4 Ni2 Ir2 O12'
_cell_volume 236.32502683
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.93950400 0.23286900 0.75185100 1
Ca Ca1 1 0.43950400 0.76713100 0.74814900 1
Ca Ca2 1 0.56049600 0.23286900 0.25185100 1
Ca Ca3 1 0.06049600 0.76713100 0.24814900 1
Ni Ni4 1 0.50000000 0.00000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1
Ir Ir7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.46965200 0.64535500 0.25725600 1
O O9 1 0.19324100 0.84074600 0.95234800 1
O O10 1 0.21203100 0.25899700 0.55264400 1
O O11 1 0.71203100 0.74100300 0.94735600 1
O O12 1 0.69324100 0.15925400 0.54765200 1
O O13 1 0.96965200 0.35464500 0.24274400 1
O O14 1 0.03034800 0.64535500 0.75725600 1
O O15 1 0.30675900 0.84074600 0.45234800 1
O O16 1 0.28796900 0.25899700 0.05264400 1
O O17 1 0.80675900 0.15925400 0.04765200 1
O O18 1 0.78796900 0.74100300 0.44735600 1
O O19 1 0.53034800 0.35464500 0.74274400 1
|
# generated using pymatgen
data_Ca2NiIrO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42189700
_cell_length_b 5.63177100
_cell_length_c 9.43446194
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.88069459
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NiIrO6
_chemical_formula_sum 'Ca4 Ni2 Ir2 O12'
_cell_volume 236.32502681
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.76713100 0.06049600 0.75185100 1.0
Ca Ca1 1 0.23286900 0.56049600 0.74814900 1.0
Ca Ca2 1 0.76713100 0.43950400 0.25185100 1.0
Ca Ca3 1 0.23286900 0.93950400 0.24814900 1.0
Ni Ni4 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir6 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.35464500 0.53034800 0.25725600 1.0
O O9 1 0.15925400 0.80675900 0.95234800 1.0
O O10 1 0.74100300 0.78796900 0.55264400 1.0
O O11 1 0.25899700 0.28796900 0.94735600 1.0
O O12 1 0.84074600 0.30675900 0.54765200 1.0
O O13 1 0.64535500 0.03034800 0.24274400 1.0
O O14 1 0.35464500 0.96965200 0.75725600 1.0
O O15 1 0.15925400 0.69324100 0.45234800 1.0
O O16 1 0.74100300 0.71203100 0.05264400 1.0
O O17 1 0.84074600 0.19324100 0.04765200 1.0
O O18 1 0.25899700 0.21203100 0.44735600 1.0
O O19 1 0.64535500 0.46965200 0.74274400 1.0
|
[
[
5.339018842805091,
5.291071381584,
1.938923788694366
],
[
2.7937785658061247,
2.475185881584,
1.9588226003359905
],
[
2.628086373268019,
3.156585118416,
5.799378835698121
],
[
0.08284609626905268,
0.34069961841599994,
5.819277647339746
],
[
-1.724232582170222e-16,
2.8158855,
7.739555765020811
],
[
2.7109324695370716,
0,
3.8791007180170554
],
[
5.421864939074143,
2.8158855,
3.888423553523705
],
[
2.7109324695370716,
2.9467101826903992e-33,
0.009322835506649585
],
[
4.893834934522652,
2.6449725136919997,
5.765338394893603
],
[
4.300048551990069,
1.088289059811,
0.3835930811213943
],
[
4.400607881015077,
1.1941100369009998,
3.477470299883555
],
[
3.732189527596138,
4.009995536900999,
0.4202760891467996
],
[
3.8327488566211465,
3.9041745598109996,
3.5141533079089613
],
[
3.238962474088563,
5.4608580136919995,
5.8719637591575635
],
[
2.1829024649855806,
0.17091298630799998,
1.886237676876546
],
[
1.589116082452997,
1.7275964401889998,
4.24404812812515
],
[
1.689675411478005,
1.6217754630989998,
7.337925346887311
],
[
1.1218163870840747,
4.543481940188999,
7.374608354912717
],
[
1.021257058059066,
4.437660963099,
4.280731136150557
],
[
0.5280300045514913,
2.986798486308,
1.9928630411405086
]
] |
[
[
5.421864939074144,
0,
0.018645671013299094
],
[
-3.448465164340444e-16,
5.631771,
3.448465164340444e-16
],
[
0,
0,
7.739555765020811
]
] |
[
20,
20,
20,
20,
28,
28,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.094401
| 0
| 0
| 14
| 14
|
[
"Ca",
"Ir",
"Ni",
"O"
] |
mp-1095273
|
mp-1095273
|
BaGdCuTe3
|
# generated using pymatgen
data_BaGdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.77835233
_cell_length_b 7.77835233
_cell_length_c 11.51433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.38464386
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCuTe3
_chemical_formula_sum 'Ba2 Gd2 Cu2 Te6'
_cell_volume 385.67533028
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25028000 0.74972000 0.25000000 1
Ba Ba1 1 0.74972000 0.25028000 0.75000000 1
Gd Gd2 1 0.00000000 0.00000000 0.50000000 1
Gd Gd3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53346500 0.46653500 0.25000000 1
Cu Cu5 1 0.46653500 0.53346500 0.75000000 1
Te Te6 1 0.63792300 0.36207700 0.43749500 1
Te Te7 1 0.36207700 0.63792300 0.56250500 1
Te Te8 1 0.63792300 0.36207700 0.06250500 1
Te Te9 1 0.36207700 0.63792300 0.93749500 1
Te Te10 1 0.92950900 0.07049100 0.25000000 1
Te Te11 1 0.07049100 0.92950900 0.75000000 1
|
# generated using pymatgen
data_BaGdCuTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49837800
_cell_length_b 14.89213401
_cell_length_c 11.51433800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaGdCuTe3
_chemical_formula_sum 'Ba4 Gd4 Cu4 Te12'
_cell_volume 771.35066117
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.24972000 0.75000000 1.0
Ba Ba1 1 0.00000000 0.25028000 0.25000000 1.0
Ba Ba2 1 0.00000000 0.74972000 0.75000000 1.0
Ba Ba3 1 0.50000000 0.75028000 0.25000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.00000000 1.0
Gd Gd5 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd6 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.00000000 0.46653500 0.75000000 1.0
Cu Cu9 1 0.50000000 0.03346500 0.25000000 1.0
Cu Cu10 1 0.50000000 0.96653500 0.75000000 1.0
Cu Cu11 1 0.00000000 0.53346500 0.25000000 1.0
Te Te12 1 0.00000000 0.36207700 0.93749500 1.0
Te Te13 1 0.50000000 0.13792300 0.06250500 1.0
Te Te14 1 0.00000000 0.36207700 0.56250500 1.0
Te Te15 1 0.50000000 0.13792300 0.43749500 1.0
Te Te16 1 0.00000000 0.07049100 0.75000000 1.0
Te Te17 1 0.50000000 0.42950900 0.25000000 1.0
Te Te18 1 0.50000000 0.86207700 0.93749500 1.0
Te Te19 1 0.00000000 0.63792300 0.06250500 1.0
Te Te20 1 0.50000000 0.86207700 0.56250500 1.0
Te Te21 1 0.00000000 0.63792300 0.43749500 1.0
Te Te22 1 0.50000000 0.57049100 0.75000000 1.0
Te Te23 1 0.00000000 0.92950900 0.25000000 1.0
|
[
[
2.2491890009807474,
3.7188637037877705,
8.635753500000002
],
[
-1.2646720257408064e-15,
3.727203298830704,
2.8785845000000005
],
[
0,
0,
5.757169
],
[
0,
0,
0
],
[
-4.1894463591852934e-16,
6.94770173813322,
8.635753500000002
],
[
2.2491890009807483,
0.49836526448525437,
2.878584500000001
],
[
-7.197642640270238e-16,
5.392099204214178,
6.476872696690001
],
[
2.249189000980748,
2.053967798404295,
5.03746530331
],
[
-7.197642640270238e-16,
5.392099204214178,
10.794634303310001
],
[
2.249189000980748,
2.053967798404295,
0.7197036966900027
],
[
-2.9536375492105016e-16,
1.0497614181631596,
8.6357535
],
[
2.2491890009807483,
6.396305584455315,
2.878584500000002
]
] |
[
[
4.498378001961496,
0,
1.2742867773218427e-15
],
[
-2.2491890009807483,
7.446067002618474,
4.762867141787428e-16
],
[
0,
0,
11.514338
]
] |
[
56,
56,
64,
64,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.469997
| 0.5042
| 0
| 63
| 63
|
[
"Ba",
"Cu",
"Gd",
"Te"
] |
mp-20285
|
mp-20285
|
NaPt3O4
|
# generated using pymatgen
data_NaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77245800
_cell_length_b 5.77245800
_cell_length_c 5.77245800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPt3O4
_chemical_formula_sum 'Na2 Pt6 O8'
_cell_volume 192.34563944
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1
Na Na1 1 0.00000000 0.00000000 0.00000000 1
Pt Pt2 1 0.00000000 0.50000000 0.75000000 1
Pt Pt3 1 0.50000000 0.25000000 0.00000000 1
Pt Pt4 1 0.75000000 0.00000000 0.50000000 1
Pt Pt5 1 0.00000000 0.50000000 0.25000000 1
Pt Pt6 1 0.50000000 0.75000000 0.00000000 1
Pt Pt7 1 0.25000000 0.00000000 0.50000000 1
O O8 1 0.75000000 0.25000000 0.75000000 1
O O9 1 0.25000000 0.75000000 0.25000000 1
O O10 1 0.75000000 0.75000000 0.25000000 1
O O11 1 0.25000000 0.25000000 0.75000000 1
O O12 1 0.25000000 0.75000000 0.75000000 1
O O13 1 0.75000000 0.25000000 0.25000000 1
O O14 1 0.25000000 0.25000000 0.25000000 1
O O15 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_NaPt3O4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77245800
_cell_length_b 5.77245800
_cell_length_c 5.77245800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaPt3O4
_chemical_formula_sum 'Na2 Pt6 O8'
_cell_volume 192.34563944
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.50000000 0.50000000 1.0
Na Na1 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.75000000 1.0
Pt Pt3 1 0.50000000 0.25000000 0.00000000 1.0
Pt Pt4 1 0.75000000 0.00000000 0.50000000 1.0
Pt Pt5 1 0.00000000 0.50000000 0.25000000 1.0
Pt Pt6 1 0.50000000 0.75000000 0.00000000 1.0
Pt Pt7 1 0.25000000 0.00000000 0.50000000 1.0
O O8 1 0.75000000 0.25000000 0.75000000 1.0
O O9 1 0.25000000 0.75000000 0.25000000 1.0
O O10 1 0.75000000 0.75000000 0.25000000 1.0
O O11 1 0.25000000 0.25000000 0.75000000 1.0
O O12 1 0.25000000 0.75000000 0.75000000 1.0
O O13 1 0.75000000 0.25000000 0.25000000 1.0
O O14 1 0.25000000 0.25000000 0.25000000 1.0
O O15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
2.886229,
2.886229,
2.8862290000000006
],
[
0,
0,
0
],
[
-1.767305553228133e-16,
2.886229,
4.3293435
],
[
2.886229,
1.4431145,
2.6509583298421995e-16
],
[
4.3293435,
0,
2.8862290000000006
],
[
-1.767305553228133e-16,
2.886229,
1.4431145000000003
],
[
2.8862289999999997,
4.3293435,
4.418263883070333e-16
],
[
1.4431145,
0,
2.886229
],
[
4.3293435,
1.4431145,
4.3293435
],
[
1.4431144999999999,
4.3293435,
1.4431145000000005
],
[
4.3293435,
4.3293435,
1.4431145000000005
],
[
1.4431145,
1.4431145,
4.3293435
],
[
1.4431144999999999,
4.3293435,
4.3293435
],
[
4.3293435,
1.4431145,
1.4431145000000005
],
[
1.4431145,
1.4431145,
1.4431145000000003
],
[
4.3293435,
4.3293435,
4.329343500000001
]
] |
[
[
5.772458,
0,
3.534611106456266e-16
],
[
-3.534611106456266e-16,
5.772458,
3.534611106456266e-16
],
[
0,
0,
5.772458
]
] |
[
11,
11,
78,
78,
78,
78,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.074947
| 0
| 0
| 223
| 223
|
[
"Na",
"O",
"Pt"
] |
mp-1078870
|
mp-1078870
|
UGaRh
|
# generated using pymatgen
data_UGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88548171
_cell_length_b 6.88548171
_cell_length_c 4.09542200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999726
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaRh
_chemical_formula_sum 'U3 Ga3 Rh3'
_cell_volume 168.15042186
_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 0.42139700 0.42139700 0.50000000 1
U U1 1 0.57860300 0.00000000 0.50000000 1
U U2 1 0.00000000 0.57860300 0.50000000 1
Ga Ga3 1 0.76052900 0.76052900 0.00000000 1
Ga Ga4 1 0.23947100 0.00000000 0.00000000 1
Ga Ga5 1 0.00000000 0.23947100 0.00000000 1
Rh Rh6 1 0.66666700 0.33333300 0.00000000 1
Rh Rh7 1 0.33333300 0.66666700 0.00000000 1
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_UGaRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88548171
_cell_length_b 6.88548171
_cell_length_c 4.09542200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UGaRh
_chemical_formula_sum 'U3 Ga3 Rh3'
_cell_volume 168.15041698
_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 0.42139700 0.42139700 0.50000000 1.0
U U1 1 0.57860300 0.00000000 0.50000000 1.0
U U2 1 0.00000000 0.57860300 0.50000000 1.0
Ga Ga3 1 0.76052900 0.76052900 0.00000000 1.0
Ga Ga4 1 0.23947100 0.00000000 0.00000000 1.0
Ga Ga5 1 0.00000000 0.23947100 0.00000000 1.0
Rh Rh6 1 0.66666667 0.33333333 0.00000000 1.0
Rh Rh7 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh8 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.0477110000000014,
3.4502109866861432,
-1.9919803519216261
],
[
2.047711000000001,
2.512791256105795,
1.450760547907679
],
[
2.0477110000000023,
5.963002242791936,
0.5412192336883129
],
[
4.095422000000001,
1.4279661100836285,
-0.8244366635759298
],
[
1.7362697386189755e-15,
4.535036132708309,
2.618304042837703
],
[
4.095422000000003,
5.963002242791937,
-1.7938679495874068
],
[
7.609921246128139e-16,
1.9876674142639799,
3.4427407599457274
],
[
4.095422000000002,
3.9753348285279584,
-1.9010854450346517e-7
],
[
2.047711,
0,
1.2538613608644129e-16
]
] |
[
[
4.095422,
0,
2.5077227217288257e-16
],
[
2.2829763738384407e-15,
5.963002242791937,
-3.442741140162817
],
[
0,
0,
6.88548171
]
] |
[
92,
92,
92,
31,
31,
31,
45,
45,
45
] |
[
1,
1,
1
] | -0.543047
| 0
| 0
| 189
| 189
|
[
"Ga",
"Rh",
"U"
] |
mp-6710
|
mp-6710
|
Ba2Tm(CuO2)4
|
# generated using pymatgen
data_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.86982093
_cell_length_b 13.86982093
_cell_length_c 3.86529700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 163.89008843
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Tm(CuO2)4
_chemical_formula_sum 'Ba2 Tm1 Cu4 O8'
_cell_volume 206.32772996
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63522800 0.36477200 0.50000000 1
Ba Ba1 1 0.36477200 0.63522800 0.50000000 1
Tm Tm2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.06011500 0.93988500 0.00000000 1
Cu Cu4 1 0.93988500 0.06011500 0.00000000 1
Cu Cu5 1 0.21254700 0.78745300 0.00000000 1
Cu Cu6 1 0.78745300 0.21254700 0.00000000 1
O O7 1 0.71846200 0.28153800 0.00000000 1
O O8 1 0.28153800 0.71846200 0.00000000 1
O O9 1 0.55065800 0.44934200 0.00000000 1
O O10 1 0.44934200 0.55065800 0.00000000 1
O O11 1 0.05069200 0.94930800 0.50000000 1
O O12 1 0.94930800 0.05069200 0.50000000 1
O O13 1 0.14512200 0.85487800 0.00000000 1
O O14 1 0.85487800 0.14512200 0.00000000 1
|
# generated using pymatgen
data_Ba2Tm(CuO2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.88695800
_cell_length_b 27.46596599
_cell_length_c 3.86529700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Tm(CuO2)4
_chemical_formula_sum 'Ba4 Tm2 Cu8 O16'
_cell_volume 412.65545989
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36477200 0.50000000 1.0
Ba Ba1 1 0.50000000 0.13522800 0.50000000 1.0
Ba Ba2 1 0.50000000 0.86477200 0.50000000 1.0
Ba Ba3 1 0.00000000 0.63522800 0.50000000 1.0
Tm Tm4 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.50000000 0.43988500 0.00000000 1.0
Cu Cu7 1 0.00000000 0.06011500 0.00000000 1.0
Cu Cu8 1 0.50000000 0.28745300 0.00000000 1.0
Cu Cu9 1 0.00000000 0.21254700 0.00000000 1.0
Cu Cu10 1 0.00000000 0.93988500 0.00000000 1.0
Cu Cu11 1 0.50000000 0.56011500 0.00000000 1.0
Cu Cu12 1 0.00000000 0.78745300 0.00000000 1.0
Cu Cu13 1 0.50000000 0.71254700 0.00000000 1.0
O O14 1 0.00000000 0.28153800 0.00000000 1.0
O O15 1 0.50000000 0.21846200 0.00000000 1.0
O O16 1 0.00000000 0.44934200 0.00000000 1.0
O O17 1 0.50000000 0.05065800 0.00000000 1.0
O O18 1 0.50000000 0.44930800 0.50000000 1.0
O O19 1 0.00000000 0.05069200 0.50000000 1.0
O O20 1 0.50000000 0.35487800 0.00000000 1.0
O O21 1 0.00000000 0.14512200 0.00000000 1.0
O O22 1 0.50000000 0.78153800 0.00000000 1.0
O O23 1 0.00000000 0.71846200 0.00000000 1.0
O O24 1 0.50000000 0.94934200 0.00000000 1.0
O O25 1 0.00000000 0.55065800 0.00000000 1.0
O O26 1 0.00000000 0.94930800 0.50000000 1.0
O O27 1 0.50000000 0.55069200 0.50000000 1.0
O O28 1 0.00000000 0.85487800 0.00000000 1.0
O O29 1 0.50000000 0.64512200 0.00000000 1.0
|
[
[
1.9326485000000004,
1.4038650775203279,
9.919970958534133
],
[
1.9326485000000009,
2.44474467739597,
3.4051982930975
],
[
1.9326485000000007,
1.924304877458149,
-0.2723258391841828
],
[
1.3848892344847173e-15,
3.6172505794995047,
11.690342416862848
],
[
8.857744972102886e-17,
0.23135917541679293,
1.6348268347687849
],
[
1.160285760877867e-15,
3.0305992973381035,
7.544955673496375
],
[
3.1318092332787927e-16,
0.818010457578195,
5.780213578135261
],
[
4.148368633379175e-16,
1.0835298931796244,
7.6564231457562055
],
[
1.0586298208678285e-15,
2.765079861736673,
5.668746105875427
],
[
6.620904668143785e-16,
1.7293420044935992,
12.219851278194723
],
[
8.113762173913675e-16,
2.1192677504226984,
1.105317973436912
],
[
1.9326485000000013,
3.6535160292200812,
11.946600809344364
],
[
1.9326485,
0.19509372569621683,
1.3785684422872697
],
[
1.2596342520604395e-15,
3.290091810063335,
9.378577886492888
],
[
2.1383243214530666e-16,
0.5585179448529629,
3.946591365138745
]
] |
[
[
3.865297,
0,
2.3668117994019337e-16
],
[
1.4734666842057457e-15,
3.848609754916298,
-0.5446516783683658
],
[
0,
0,
13.86982093
]
] |
[
56,
56,
69,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.066471
| 0
| 0
| 65
| 65
|
[
"Ba",
"Cu",
"O",
"Tm"
] |
mp-862258
|
mp-862258
|
Sc2ZnPt
|
# generated using pymatgen
data_Sc2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.69477749
_cell_length_b 4.69477749
_cell_length_c 4.69477749
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnPt
_chemical_formula_sum 'Sc2 Zn1 Pt1'
_cell_volume 73.16949258
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.25000000 0.25000000 0.25000000 1
Sc Sc1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Pt Pt3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sc2ZnPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63941800
_cell_length_b 6.63941800
_cell_length_c 6.63941800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2ZnPt
_chemical_formula_sum 'Sc8 Zn4 Pt4'
_cell_volume 292.67797013
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.75000000 0.25000000 0.75000000 1.0
Sc Sc1 1 0.75000000 0.25000000 0.25000000 1.0
Sc Sc2 1 0.75000000 0.75000000 0.25000000 1.0
Sc Sc3 1 0.75000000 0.75000000 0.75000000 1.0
Sc Sc4 1 0.25000000 0.25000000 0.25000000 1.0
Sc Sc5 1 0.25000000 0.25000000 0.75000000 1.0
Sc Sc6 1 0.25000000 0.75000000 0.75000000 1.0
Sc Sc7 1 0.25000000 0.75000000 0.25000000 1.0
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
Pt Pt12 1 0.00000000 0.50000000 0.00000000 1.0
Pt Pt13 1 0.00000000 0.00000000 0.50000000 1.0
Pt Pt14 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
4.065796571455343,
2.874952326601089,
7.042166235000001
],
[
1.355265523818448,
0.9583174422003629,
2.347388745000001
],
[
0,
0,
0
],
[
2.710531047636896,
1.9166348844007262,
4.694777490000001
]
] |
[
[
4.065796571455343,
0,
2.3473887450000004
],
[
1.355265523818448,
3.8332697688014514,
2.3473887450000004
],
[
0,
0,
4.69477749
]
] |
[
21,
21,
30,
78
] |
[
1,
1,
1
] | -0.835518
| 0
| 0
| 225
| 225
|
[
"Sc",
"Zn",
"Pt"
] |
mp-1220093
|
mp-1220093
|
NiH6(NCl)2
|
# generated using pymatgen
data_NiH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77207847
_cell_length_b 5.91312648
_cell_length_c 5.91312648
_cell_angle_alpha 87.53585049
_cell_angle_beta 88.10010622
_cell_angle_gamma 91.89989378
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH6(NCl)2
_chemical_formula_sum 'Ni1 H6 N2 Cl2'
_cell_volume 131.61758418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.00000000 0.00445100 0.00445100 1
H H1 1 0.78680100 0.80946100 0.38318000 1
H H2 1 0.21319900 0.38318000 0.80946100 1
H H3 1 0.20075900 0.74689500 0.34421700 1
H H4 1 0.10787800 0.21161100 0.60562200 1
H H5 1 0.79924100 0.34421700 0.74689500 1
H H6 1 0.89212200 0.60562200 0.21161100 1
N N7 1 0.03174000 0.26206600 0.76317400 1
N N8 1 0.96826000 0.76317400 0.26206600 1
Cl Cl9 1 0.50000000 0.81024100 0.81024100 1
Cl Cl10 1 0.50000000 0.19708200 0.19708200 1
|
# generated using pymatgen
data_NiH6(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.18068059
_cell_length_b 8.54030000
_cell_length_c 3.77207847
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.74709617
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiH6(NCl)2
_chemical_formula_sum 'Ni2 H12 N4 Cl4'
_cell_volume 263.23516843
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.49554900 0.00000000 1.0
Ni Ni1 1 0.00000000 0.99554900 0.00000000 1.0
H H2 1 0.71314050 0.90367950 0.78680100 1.0
H H3 1 0.28685950 0.90367950 0.21319900 1.0
H H4 1 0.70133900 0.95444400 0.20075900 1.0
H H5 1 0.30299450 0.09138350 0.10787800 1.0
H H6 1 0.29866100 0.95444400 0.79924100 1.0
H H7 1 0.69700550 0.09138350 0.89212200 1.0
H H8 1 0.21314050 0.40367950 0.78680100 1.0
H H9 1 0.78685950 0.40367950 0.21319900 1.0
H H10 1 0.20133900 0.45444400 0.20075900 1.0
H H11 1 0.80299450 0.59138350 0.10787800 1.0
H H12 1 0.79866100 0.45444400 0.79924100 1.0
H H13 1 0.19700550 0.59138350 0.89212200 1.0
N N14 1 0.24944600 0.98738000 0.03174000 1.0
N N15 1 0.75055400 0.98738000 0.96826000 1.0
N N16 1 0.74944600 0.48738000 0.03174000 1.0
N N17 1 0.25055400 0.48738000 0.96826000 1.0
Cl Cl18 1 0.50000000 0.68975900 0.50000000 1.0
Cl Cl19 1 0.50000000 0.30291800 0.50000000 1.0
Cl Cl20 1 0.00000000 0.18975900 0.50000000 1.0
Cl Cl21 1 0.00000000 0.80291800 0.50000000 1.0
|
[
[
3.5663346054130085,
5.8778361505769645,
-0.3518365680744567
],
[
0.7647806370155545,
1.1249642381186504,
2.190688958192255
],
[
2.840054039917945,
3.641776441339284,
4.53123586920454
],
[
2.9613620270253094,
1.4943611202379619,
1.8711010014965028
],
[
3.2020149900797237,
4.654739610925452,
3.2691208805192726
],
[
0.622701760055361,
3.871818488425797,
4.224658236161833
],
[
0.32601839640601316,
2.3284532106327687,
1.1375287869474966
],
[
3.4993777482694908,
4.356847470028961,
4.204051399314072
],
[
0.071209888584293,
1.398248026160982,
1.4854516974657774
],
[
1.8461813777339753,
1.1203590281315479,
4.68028650868255
],
[
1.720740783900973,
4.74052050310829,
0.8987160525720408
]
] |
[
[
3.7700048732388933,
0,
-0.12505694539903098
],
[
-0.20458085722137723,
5.90411536808029,
-0.25423052872124396
],
[
0,
0,
5.91312648
]
] |
[
28,
1,
1,
1,
1,
1,
1,
7,
7,
17,
17
] |
[
1,
1,
1
] | -0.669642
| 0.7874
| 0.030498
| 5
| 5
|
[
"Cl",
"H",
"N",
"Ni"
] |
mp-1101419
|
mp-1101419
|
Sb3O4F
|
# generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33297899
_cell_length_b 9.33297899
_cell_length_c 5.67525749
_cell_angle_alpha 78.07856998
_cell_angle_beta 78.07856998
_cell_angle_gamma 33.85562620
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O4F
_chemical_formula_sum 'Sb6 O8 F2'
_cell_volume 268.90141532
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sb Sb0 1 0.04377100 0.63677900 0.28586800 1
Sb Sb1 1 0.68718800 0.31281200 0.25000000 1
Sb Sb2 1 0.63677900 0.04377100 0.78586800 1
Sb Sb3 1 0.31281200 0.68718800 0.75000000 1
Sb Sb4 1 0.36322100 0.95622900 0.21413200 1
Sb Sb5 1 0.95622900 0.36322100 0.71413200 1
O O6 1 0.34974800 0.51927100 0.12981000 1
O O7 1 0.94175100 0.83433400 0.55087000 1
O O8 1 0.16566600 0.05824900 0.94913000 1
O O9 1 0.51927100 0.34974800 0.62981000 1
O O10 1 0.48072900 0.65025200 0.37019000 1
O O11 1 0.83433400 0.94175100 0.05087000 1
O O12 1 0.05824900 0.16566600 0.44913000 1
O O13 1 0.65025200 0.48072900 0.87019000 1
F F14 1 0.50000000 0.00000000 0.50000000 1
F F15 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sb3O4F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.85720599
_cell_length_b 5.43490400
_cell_length_c 5.67525749
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.46984231
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb3O4F
_chemical_formula_sum 'Sb12 O16 F4'
_cell_volume 537.80283040
_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
Sb Sb0 1 0.65972500 0.29650400 0.78586800 1.0
Sb Sb1 1 0.00000000 0.31281200 0.75000000 1.0
Sb Sb2 1 0.65972500 0.70349600 0.28586800 1.0
Sb Sb3 1 0.00000000 0.68718800 0.25000000 1.0
Sb Sb4 1 0.84027500 0.79650400 0.71413200 1.0
Sb Sb5 1 0.84027500 0.20349600 0.21413200 1.0
Sb Sb6 1 0.15972500 0.79650400 0.78586800 1.0
Sb Sb7 1 0.50000000 0.81281200 0.75000000 1.0
Sb Sb8 1 0.15972500 0.20349600 0.28586800 1.0
Sb Sb9 1 0.50000000 0.18718800 0.25000000 1.0
Sb Sb10 1 0.34027500 0.29650400 0.71413200 1.0
Sb Sb11 1 0.34027500 0.70349600 0.21413200 1.0
O O12 1 0.56549050 0.08476150 0.62981000 1.0
O O13 1 0.61195750 0.44629150 0.05087000 1.0
O O14 1 0.88804250 0.94629150 0.44913000 1.0
O O15 1 0.56549050 0.91523850 0.12981000 1.0
O O16 1 0.93450950 0.58476150 0.87019000 1.0
O O17 1 0.61195750 0.55370850 0.55087000 1.0
O O18 1 0.88804250 0.05370850 0.94913000 1.0
O O19 1 0.93450950 0.41523850 0.37019000 1.0
O O20 1 0.06549050 0.58476150 0.62981000 1.0
O O21 1 0.11195750 0.94629150 0.05087000 1.0
O O22 1 0.38804250 0.44629150 0.44913000 1.0
O O23 1 0.06549050 0.41523850 0.12981000 1.0
O O24 1 0.43450950 0.08476150 0.87019000 1.0
O O25 1 0.11195750 0.05370850 0.55087000 1.0
O O26 1 0.38804250 0.55370850 0.94913000 1.0
O O27 1 0.43450950 0.91523850 0.37019000 1.0
F F28 1 0.75000000 0.75000000 0.00000000 1.0
F F29 1 0.75000000 0.25000000 0.50000000 1.0
F F30 1 0.25000000 0.25000000 0.00000000 1.0
F F31 1 0.25000000 0.75000000 0.50000000 1.0
|
[
[
1.7865401374058185,
1.5841023610719567,
2.071502312503768
],
[
3.483779316308852,
1.385344250731069,
-1.3805340561523993
],
[
4.691436480487126,
4.354790862534094,
0.5469198813885029
],
[
1.3588376108638849,
4.156032752193207,
-1.3742674325177187
],
[
0.15118044668561137,
1.1865861403901807,
6.0312576199413765
],
[
3.056076789766918,
3.9572746418523184,
4.506675188826113
],
[
2.4531962159569725,
0.7193261487496002,
0.30952592679633206
],
[
0.6648140767094026,
3.052578349600896,
1.1818274397178485
],
[
4.557906466125208,
5.259487154785518,
4.640197254456933
],
[
3.1562151598047294,
3.4900146502117373,
-0.5449073061196859
],
[
1.6864017673680072,
2.0513623527125375,
7.123084807449564
],
[
0.2847104610475293,
0.28188984813875767,
1.9379802468729461
],
[
4.177802850463334,
2.4887986533233795,
5.396350061612033
],
[
2.389420711215764,
4.822050854174676,
6.268651574533548
],
[
-0.17840274133653392,
2.7706885014621374,
4.080320079046404
],
[
2.2429057222498345,
5.541377002924275,
2.7029193347113445
]
] |
[
[
5.199422409845805,
0,
-1.5824626567629254
],
[
-0.35680548267306783,
5.541377002924275,
-1.1723388319071923
],
[
0,
0,
9.332978989999999
]
] |
[
51,
51,
51,
51,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.861893
| 2.4496
| 0.058428
| 15
| 15
|
[
"F",
"O",
"Sb"
] |
mp-570451
|
mp-570451
|
Nb2Te3
|
# generated using pymatgen
data_Nb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85207208
_cell_length_b 7.85207208
_cell_length_c 10.65755917
_cell_angle_alpha 57.63843694
_cell_angle_beta 57.63843694
_cell_angle_gamma 27.27981307
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Te3
_chemical_formula_sum 'Nb4 Te6'
_cell_volume 251.36824808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.33358600 0.33358600 0.88135100 1
Nb Nb1 1 0.66641400 0.66641400 0.11864900 1
Nb Nb2 1 0.24387900 0.24387900 0.62610400 1
Nb Nb3 1 0.75612100 0.75612100 0.37389600 1
Te Te4 1 0.58901200 0.58901200 0.67759700 1
Te Te5 1 0.12881100 0.12881100 0.95635800 1
Te Te6 1 0.87712600 0.87712600 0.64916700 1
Te Te7 1 0.12287400 0.12287400 0.35083300 1
Te Te8 1 0.41098800 0.41098800 0.32240300 1
Te Te9 1 0.87118900 0.87118900 0.04364200 1
|
# generated using pymatgen
data_Nb2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 15.26124000
_cell_length_b 3.70333600
_cell_length_c 10.65755917
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.42152335
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb2Te3
_chemical_formula_sum 'Nb8 Te12'
_cell_volume 502.73649590
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.16641400 0.50000000 0.88135100 1.0
Nb Nb1 1 0.83358600 0.50000000 0.11864900 1.0
Nb Nb2 1 0.25612100 0.50000000 0.62610400 1.0
Nb Nb3 1 0.74387900 0.50000000 0.37389600 1.0
Nb Nb4 1 0.66641400 0.00000000 0.88135100 1.0
Nb Nb5 1 0.33358600 0.00000000 0.11864900 1.0
Nb Nb6 1 0.75612100 0.00000000 0.62610400 1.0
Nb Nb7 1 0.24387900 0.00000000 0.37389600 1.0
Te Te8 1 0.91098800 0.50000000 0.67759700 1.0
Te Te9 1 0.37118900 0.50000000 0.95635800 1.0
Te Te10 1 0.12287400 0.00000000 0.64916700 1.0
Te Te11 1 0.87712600 0.00000000 0.35083300 1.0
Te Te12 1 0.08901200 0.50000000 0.32240300 1.0
Te Te13 1 0.62881100 0.50000000 0.04364200 1.0
Te Te14 1 0.41098800 0.00000000 0.67759700 1.0
Te Te15 1 0.87118900 0.00000000 0.95635800 1.0
Te Te16 1 0.62287400 0.50000000 0.64916700 1.0
Te Te17 1 0.37712600 0.50000000 0.35083300 1.0
Te Te18 1 0.58901200 0.00000000 0.32240300 1.0
Te Te19 1 0.12881100 0.00000000 0.04364200 1.0
|
[
[
1.895665017583323,
3.379497410119483,
9.226574145504145
],
[
3.2506159100546532,
4.105928004950348,
2.591263686419861
],
[
2.2299057467075043,
6.633119906459151,
7.589768695112839
],
[
2.9163751809304723,
0.8523055086106788,
4.228069136811166
],
[
2.356346738273567,
1.0807382360023658,
6.9705763402777094
],
[
1.6604249565105667,
5.883694084753189,
10.378564853288935
],
[
4.088118968726947,
4.465662579547775,
7.744843516931456
],
[
1.0581619589110296,
3.019762835522056,
4.07299431499255
],
[
2.7899341893644087,
6.404687179067462,
4.847261491646296
],
[
3.485855971127409,
1.6017313303166412,
1.4392729786350684
]
] |
[
[
3.628457276500224,
0,
0.740942184303847
],
[
1.5178236511377527,
7.485425415069831,
1.821991676432426
],
[
0,
0,
9.254903971187733
]
] |
[
41,
41,
41,
41,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.676011
| 0
| 0.038809
| 12
| 12
|
[
"Nb",
"Te"
] |
mp-1078369
|
mp-1078369
|
Gd2Al4CoGe2
|
# generated using pymatgen
data_Gd2Al4CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.24272213
_cell_length_b 10.24272213
_cell_length_c 10.24272213
_cell_angle_alpha 156.63814577
_cell_angle_beta 156.63814577
_cell_angle_gamma 33.27595822
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Al4CoGe2
_chemical_formula_sum 'Gd2 Al4 Co1 Ge2'
_cell_volume 168.81695771
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81625300 0.81625300 0.00000000 1
Gd Gd1 1 0.18374700 0.18374700 0.00000000 1
Al Al2 1 0.43458500 0.93458500 0.50000000 1
Al Al3 1 0.93458500 0.43458500 0.50000000 1
Al Al4 1 0.56541500 0.06541500 0.50000000 1
Al Al5 1 0.06541500 0.56541500 0.50000000 1
Co Co6 1 0.00000000 0.00000000 0.00000000 1
Ge Ge7 1 0.66150100 0.66150100 0.00000000 1
Ge Ge8 1 0.33849900 0.33849900 0.00000000 1
|
# generated using pymatgen
data_Gd2Al4CoGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.14751000
_cell_length_b 4.14751000
_cell_length_c 19.62778001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Gd2Al4CoGe2
_chemical_formula_sum 'Gd4 Al8 Co2 Ge4'
_cell_volume 337.63391583
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.68374700 1.0
Gd Gd1 1 0.00000000 0.00000000 0.81625300 1.0
Gd Gd2 1 0.00000000 0.00000000 0.18374700 1.0
Gd Gd3 1 0.50000000 0.50000000 0.31625300 1.0
Al Al4 1 0.00000000 0.50000000 0.56541500 1.0
Al Al5 1 0.50000000 0.00000000 0.56541500 1.0
Al Al6 1 0.50000000 0.00000000 0.93458500 1.0
Al Al7 1 0.00000000 0.50000000 0.93458500 1.0
Al Al8 1 0.50000000 0.00000000 0.06541500 1.0
Al Al9 1 0.00000000 0.50000000 0.06541500 1.0
Al Al10 1 0.00000000 0.50000000 0.43458500 1.0
Al Al11 1 0.50000000 0.00000000 0.43458500 1.0
Co Co12 1 0.00000000 0.00000000 0.00000000 1.0
Co Co13 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge14 1 0.50000000 0.50000000 0.83849900 1.0
Ge Ge15 1 0.00000000 0.00000000 0.66150100 1.0
Ge Ge16 1 0.00000000 0.00000000 0.33849900 1.0
Ge Ge17 1 0.50000000 0.50000000 0.16150100 1.0
|
[
[
3.1736014564665074,
3.31227656455616,
5.107751047344428
],
[
0.7144105403855804,
0.7456277427556169,
3.455550417477799
],
[
1.602869615833705,
3.792456497048977,
7.752960597660987
],
[
3.7204797698962677,
1.7635043433930886,
7.752960597661763
],
[
2.2851423810183826,
0.2654478102628003,
0.8103408671612417
],
[
0.16753222695581965,
2.2943999639186883,
0.8103408671604656
],
[
0,
0,
0
],
[
2.571923823929653,
2.6843077571910476,
2.197481283998497
],
[
1.3160881729224345,
1.373596550120729,
6.365820180823729
]
] |
[
[
4.0616161524886065,
0,
-0.8397103325881103
],
[
-0.17360415563651926,
4.0579043073117775,
-0.8397103325896604
],
[
0,
0,
10.242722129999999
]
] |
[
64,
64,
13,
13,
13,
13,
27,
32,
32
] |
[
1,
1,
1
] | -0.649708
| 0
| 0
| 139
| 139
|
[
"Al",
"Co",
"Gd",
"Ge"
] |
mp-1216826
|
mp-1216826
|
V(FeSe2)2
|
# generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68288745
_cell_length_b 6.68288745
_cell_length_c 6.13408349
_cell_angle_alpha 64.32995238
_cell_angle_beta 64.32995238
_cell_angle_gamma 29.41955746
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(FeSe2)2
_chemical_formula_sum 'V1 Fe2 Se4'
_cell_volume 120.31602734
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.75402000 0.75402000 0.18303200 1
Fe Fe1 1 0.50102300 0.50102300 0.49672400 1
Fe Fe2 1 0.24333600 0.24333600 0.82092100 1
Se Se3 1 0.86269800 0.86269800 0.47907100 1
Se Se4 1 0.13989500 0.13989500 0.52463000 1
Se Se5 1 0.39449600 0.39449600 0.94103300 1
Se Se6 1 0.60453200 0.60453200 0.05459000 1
|
# generated using pymatgen
data_V(FeSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.92770400
_cell_length_b 3.39387800
_cell_length_c 6.13408349
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.60691952
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V(FeSe2)2
_chemical_formula_sum 'V2 Fe4 Se8'
_cell_volume 240.63205478
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.25402000 0.50000000 0.81696800 1.0
V V1 1 0.75402000 0.00000000 0.81696800 1.0
Fe Fe2 1 0.00102300 0.50000000 0.50327600 1.0
Fe Fe3 1 0.24333600 0.00000000 0.17907900 1.0
Fe Fe4 1 0.50102300 0.00000000 0.50327600 1.0
Fe Fe5 1 0.74333600 0.50000000 0.17907900 1.0
Se Se6 1 0.36269800 0.50000000 0.52092900 1.0
Se Se7 1 0.13989500 0.00000000 0.47537000 1.0
Se Se8 1 0.39449600 0.00000000 0.05896700 1.0
Se Se9 1 0.10453200 0.50000000 0.94541000 1.0
Se Se10 1 0.86269800 0.00000000 0.52092900 1.0
Se Se11 1 0.63989500 0.50000000 0.47537000 1.0
Se Se12 1 0.89449600 0.50000000 0.05896700 1.0
Se Se13 1 0.60453200 0.00000000 0.94541000 1.0
|
[
[
0.6797827239320172,
1.003836258567533,
2.58937706079789
],
[
1.2914524984839768,
2.724275327268999,
4.919303414099356
],
[
1.9111896687146968,
4.502328910898193,
0.5970720323163948
],
[
0.1165176317077591,
2.627457713559415,
0.44383017117207735
],
[
2.4574393592321107,
2.877325365686246,
2.677805137612541
],
[
1.3311964914718102,
5.1610813732493845,
-1.6121942165890546
],
[
1.2600982576573574,
0.2993980361641769,
4.799871205693749
]
] |
[
[
3.2826417129731893,
0,
-0.8617837699736813
],
[
-0.6975910476043964,
5.484485000259699,
-2.6572111836508503
],
[
0,
0,
6.68288745
]
] |
[
23,
26,
26,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.66799
| 0
| 0.05352
| 8
| 8
|
[
"Fe",
"Se",
"V"
] |
mp-610738
|
mp-610738
|
Zr(InBr3)2
|
# generated using pymatgen
data_Zr(InBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54407800
_cell_length_b 7.54407800
_cell_length_c 10.91841600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(InBr3)2
_chemical_formula_sum 'Zr2 In4 Br12'
_cell_volume 621.40104217
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1
In In2 1 0.00000000 0.50000000 0.25000000 1
In In3 1 0.00000000 0.50000000 0.75000000 1
In In4 1 0.50000000 0.00000000 0.75000000 1
In In5 1 0.50000000 0.00000000 0.25000000 1
Br Br6 1 0.79649700 0.71304800 0.50000000 1
Br Br7 1 0.21304800 0.29649700 0.00000000 1
Br Br8 1 0.50000000 0.50000000 0.75727100 1
Br Br9 1 0.28695200 0.79649700 0.50000000 1
Br Br10 1 0.00000000 0.00000000 0.25727100 1
Br Br11 1 0.78695200 0.70350300 0.00000000 1
Br Br12 1 0.70350300 0.21304800 0.00000000 1
Br Br13 1 0.29649700 0.78695200 0.00000000 1
Br Br14 1 0.00000000 0.00000000 0.74272900 1
Br Br15 1 0.20350300 0.28695200 0.50000000 1
Br Br16 1 0.50000000 0.50000000 0.24272900 1
Br Br17 1 0.71304800 0.20350300 0.50000000 1
|
# generated using pymatgen
data_Zr(InBr3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.54407800
_cell_length_b 7.54407800
_cell_length_c 10.91841600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr(InBr3)2
_chemical_formula_sum 'Zr2 In4 Br12'
_cell_volume 621.40104217
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.50000000 1.0
Zr Zr1 1 0.50000000 0.50000000 0.00000000 1.0
In In2 1 0.00000000 0.50000000 0.25000000 1.0
In In3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.50000000 0.00000000 0.75000000 1.0
In In5 1 0.50000000 0.00000000 0.25000000 1.0
Br Br6 1 0.79649700 0.71304800 0.50000000 1.0
Br Br7 1 0.21304800 0.29649700 0.00000000 1.0
Br Br8 1 0.50000000 0.50000000 0.75727100 1.0
Br Br9 1 0.28695200 0.79649700 0.50000000 1.0
Br Br10 1 0.00000000 0.00000000 0.25727100 1.0
Br Br11 1 0.78695200 0.70350300 0.00000000 1.0
Br Br12 1 0.70350300 0.21304800 0.00000000 1.0
Br Br13 1 0.29649700 0.78695200 0.00000000 1.0
Br Br14 1 0.00000000 0.00000000 0.74272900 1.0
Br Br15 1 0.20350300 0.28695200 0.50000000 1.0
Br Br16 1 0.50000000 0.50000000 0.24272900 1.0
Br Br17 1 0.71304800 0.20350300 0.50000000 1.0
|
[
[
0,
0,
5.459208
],
[
3.7720389999999995,
3.772039,
4.619415487608983e-16
],
[
-2.3097077438044915e-16,
3.772039,
2.7296040000000006
],
[
-2.3097077438044915e-16,
3.772039,
8.188812
],
[
3.772039,
0,
8.188812
],
[
3.772039,
0,
2.7296040000000006
],
[
6.008835494766,
5.379289729744,
5.459208000000001
],
[
1.6072507297439997,
2.236796494766,
2.3538000646337193e-16
],
[
3.7720389999999995,
3.772039,
8.268199802736001
],
[
2.1647882702559995,
6.008835494766,
5.459208000000001
],
[
0,
0,
2.8089918027360006
],
[
5.936827270256,
5.307281505234,
6.885030910584246e-16
],
[
5.307281505234,
1.607250729744,
4.233929884583501e-16
],
[
2.2367964947659997,
5.936827270256,
5.004901090634464e-16
],
[
0,
0,
8.109424197264
],
[
1.5352425052339997,
2.164788270256,
5.459208
],
[
3.7720389999999995,
3.772039,
2.6502161972640006
],
[
5.379289729744,
1.535242505234,
5.459208
]
] |
[
[
7.544078,
0,
4.619415487608983e-16
],
[
-4.619415487608983e-16,
7.544078,
4.619415487608983e-16
],
[
0,
0,
10.918416
]
] |
[
40,
40,
49,
49,
49,
49,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.447749
| 2.4169
| 0
| 128
| 128
|
[
"Br",
"In",
"Zr"
] |
mp-1113030
|
mp-1113030
|
Cs2KTlBr6
|
# generated using pymatgen
data_Cs2KTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.41784319
_cell_length_b 8.41784319
_cell_length_c 8.41784319
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlBr6
_chemical_formula_sum 'Cs2 K1 Tl1 Br6'
_cell_volume 421.78146949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
K K2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.76599700 0.23400300 0.23400300 1
Br Br5 1 0.23400300 0.23400300 0.76599700 1
Br Br6 1 0.23400300 0.76599700 0.76599700 1
Br Br7 1 0.23400300 0.76599700 0.23400300 1
Br Br8 1 0.76599700 0.23400300 0.76599700 1
Br Br9 1 0.76599700 0.76599700 0.23400300 1
|
# generated using pymatgen
data_Cs2KTlBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.90462801
_cell_length_b 11.90462801
_cell_length_c 11.90462801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2KTlBr6
_chemical_formula_sum 'Cs8 K4 Tl4 Br24'
_cell_volume 1687.12588020
_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
K K8 1 0.00000000 0.50000000 0.00000000 1.0
K K9 1 0.00000000 0.00000000 0.50000000 1.0
K K10 1 0.50000000 0.50000000 0.50000000 1.0
K K11 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.23400300 0.00000000 1.0
Br Br17 1 0.73400300 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.76599700 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.73400300 1.0
Br Br20 1 0.00000000 0.50000000 0.26599700 1.0
Br Br21 1 0.76599700 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.73400300 0.50000000 1.0
Br Br23 1 0.73400300 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.26599700 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.23400300 1.0
Br Br26 1 0.00000000 0.00000000 0.76599700 1.0
Br Br27 1 0.76599700 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.23400300 0.50000000 1.0
Br Br29 1 0.23400300 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.76599700 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.23400300 1.0
Br Br32 1 0.50000000 0.50000000 0.76599700 1.0
Br Br33 1 0.26599700 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.73400300 0.00000000 1.0
Br Br35 1 0.23400300 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.26599700 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.73400300 1.0
Br Br38 1 0.50000000 0.00000000 0.26599700 1.0
Br Br39 1 0.26599700 0.50000000 0.00000000 1.0
|
[
[
2.4300220158712778,
1.7182850458551826,
4.208921594999998
],
[
7.290066047613836,
5.154855137565555,
12.626764784999999
],
[
4.860044031742556,
3.4365700917103688,
8.41784319
],
[
0,
0,
0
],
[
3.567286899431133,
5.264804761079735,
6.178722154989568
],
[
2.2745297671197067,
1.608335422341003,
8.417843189999997
],
[
6.152801164053982,
1.6083354223410022,
10.656964225010428
],
[
3.567286899431131,
5.264804761079735,
10.656964225010427
],
[
6.152801164053984,
1.6083354223410022,
6.178722154989569
],
[
7.445558296365408,
5.264804761079734,
8.41784319
]
] |
[
[
7.290066047613836,
0,
4.2089215950000005
],
[
2.430022015871278,
6.873140183420739,
4.208921595
],
[
0,
0,
8.417843189999997
]
] |
[
55,
55,
19,
81,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.602642
| 1.38
| 0.030538
| 225
| 225
|
[
"Br",
"Cs",
"K",
"Tl"
] |
mp-675426
|
mp-675426
|
Ba3PrF9
|
# generated using pymatgen
data_Ba3PrF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23467200
_cell_length_b 4.37619348
_cell_length_c 14.70219666
_cell_angle_alpha 91.41960890
_cell_angle_beta 97.41330976
_cell_angle_gamma 118.70276232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3PrF9
_chemical_formula_sum 'Ba3 Pr1 F9'
_cell_volume 235.79966359
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.04016000 0.07183300 0.99815300 1
Ba Ba1 1 0.56000500 0.31499900 0.73961900 1
Ba Ba2 1 0.03032200 0.53477300 0.48044100 1
Pr Pr3 1 0.51109300 0.72507300 0.22771800 1
F F4 1 0.66958700 0.38770300 0.92250400 1
F F5 1 0.93360500 0.99977900 0.80483800 1
F F6 1 0.64055900 0.84233800 0.39875000 1
F F7 1 0.18166500 0.62652900 0.66878600 1
F F8 1 0.40204400 0.21672200 0.54227000 1
F F9 1 0.16688000 0.09656700 0.22056300 1
F F10 1 0.90684600 0.47660800 0.30189900 1
F F11 1 0.75195100 0.44883500 0.13015600 1
F F12 1 0.40128300 0.75824200 0.06430200 1
|
# generated using pymatgen
data_Ba3PrF9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23467200
_cell_length_b 4.37619348
_cell_length_c 14.70219666
_cell_angle_alpha 91.41960890
_cell_angle_beta 97.41330976
_cell_angle_gamma 118.70276232
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3PrF9
_chemical_formula_sum 'Ba3 Pr1 F9'
_cell_volume 235.79966353
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.04016000 0.07183300 0.99815300 1.0
Ba Ba1 1 0.56000500 0.31499900 0.73961900 1.0
Ba Ba2 1 0.03032200 0.53477300 0.48044100 1.0
Pr Pr3 1 0.51109300 0.72507300 0.22771800 1.0
F F4 1 0.66958700 0.38770300 0.92250400 1.0
F F5 1 0.93360500 0.99977900 0.80483800 1.0
F F6 1 0.64055900 0.84233800 0.39875000 1.0
F F7 1 0.18166500 0.62652900 0.66878600 1.0
F F8 1 0.40204400 0.21672200 0.54227000 1.0
F F9 1 0.16688000 0.09656700 0.22056300 1.0
F F10 1 0.90684600 0.47660800 0.30189900 1.0
F F11 1 0.75195100 0.44883500 0.13015600 1.0
F F12 1 0.40128300 0.75824200 0.06430200 1.0
|
[
[
0.015382981918362805,
0.2743535670176151,
14.645311044937499
],
[
1.6795463399350516,
1.2030835306472198,
10.533895690897932
],
[
-1.0136391000067162,
2.0424718457354016,
6.988992064367614
],
[
0.5992344833687259,
2.769289378115396,
2.9900921125329134
],
[
1.9845930817610096,
1.480763729670631,
13.154950864352374
],
[
1.787377341441149,
3.8184808497390366,
11.214387786445268
],
[
0.8927061110036787,
3.217162514923279,
5.4211866986251005
],
[
-0.5738749808143027,
2.3929178231450643,
9.665438183073055
],
[
1.2259043523855333,
0.8277317354306737,
7.729393942091316
],
[
0.4947437090748196,
0.36882074960241173,
3.1411107489799446
],
[
2.7912249126097888,
1.8203208117318155,
3.8914210841080723
],
[
2.200033488596247,
1.7142467007134783,
1.4540647281051469
],
[
0.06734405864978935,
2.895972566405002,
0.6439201275870925
]
] |
[
[
4.19927529364745,
0,
-0.5463826093005928
],
[
-2.133558585531981,
3.8193249205464777,
-0.10841719323943769
],
[
0,
0,
14.70219666
]
] |
[
56,
56,
56,
59,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.186389
| 5.807
| 0.053882
| 1
| 1
|
[
"Ba",
"F",
"Pr"
] |
mp-1188446
|
mp-1188446
|
Sm5Tl3
|
# generated using pymatgen
data_Sm5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29831800
_cell_length_b 9.35593172
_cell_length_c 9.35593172
_cell_angle_alpha 83.49464160
_cell_angle_beta 70.33044715
_cell_angle_gamma 70.33044715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Tl3
_chemical_formula_sum 'Sm10 Tl6'
_cell_volume 488.85186184
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21819300 0.69724200 0.86637300 1
Sm Sm1 1 0.78180700 0.30275800 0.13362700 1
Sm Sm2 1 0.28180700 0.13362700 0.30275800 1
Sm Sm3 1 0.71819300 0.86637300 0.69724200 1
Sm Sm4 1 0.08456600 0.13362700 0.69724200 1
Sm Sm5 1 0.91543400 0.86637300 0.30275800 1
Sm Sm6 1 0.58456600 0.69724200 0.13362700 1
Sm Sm7 1 0.41543400 0.30275800 0.86637300 1
Sm Sm8 1 0.75000000 0.50000000 0.50000000 1
Sm Sm9 1 0.25000000 0.50000000 0.50000000 1
Tl Tl10 1 0.66065100 0.17869900 0.50000000 1
Tl Tl11 1 0.33934900 0.82130100 0.50000000 1
Tl Tl12 1 0.83934900 0.50000000 0.82130100 1
Tl Tl13 1 0.16065100 0.50000000 0.17869900 1
Tl Tl14 1 0.25000000 0.00000000 0.00000000 1
Tl Tl15 1 0.75000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.45923400
_cell_length_b 12.45923400
_cell_length_c 6.29831800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm5Tl3
_chemical_formula_sum 'Sm20 Tl12'
_cell_volume 977.70372374
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.41543350 0.28180750 0.50000000 1.0
Sm Sm1 1 0.58456650 0.71819250 0.50000000 1.0
Sm Sm2 1 0.41543350 0.71819250 0.00000000 1.0
Sm Sm3 1 0.58456650 0.28180750 0.00000000 1.0
Sm Sm4 1 0.21819250 0.91543350 0.00000000 1.0
Sm Sm5 1 0.78180750 0.08456650 0.00000000 1.0
Sm Sm6 1 0.78180750 0.91543350 0.50000000 1.0
Sm Sm7 1 0.21819250 0.08456650 0.50000000 1.0
Sm Sm8 1 0.50000000 0.00000000 0.25000000 1.0
Sm Sm9 1 0.50000000 0.00000000 0.75000000 1.0
Sm Sm10 1 0.91543350 0.78180750 0.00000000 1.0
Sm Sm11 1 0.08456650 0.21819250 0.00000000 1.0
Sm Sm12 1 0.91543350 0.21819250 0.50000000 1.0
Sm Sm13 1 0.08456650 0.78180750 0.50000000 1.0
Sm Sm14 1 0.71819250 0.41543350 0.50000000 1.0
Sm Sm15 1 0.28180750 0.58456650 0.50000000 1.0
Sm Sm16 1 0.28180750 0.41543350 0.00000000 1.0
Sm Sm17 1 0.71819250 0.58456650 0.00000000 1.0
Sm Sm18 1 0.00000000 0.50000000 0.75000000 1.0
Sm Sm19 1 0.00000000 0.50000000 0.25000000 1.0
Tl Tl20 1 0.33934900 0.83934900 0.50000000 1.0
Tl Tl21 1 0.66065100 0.16065100 0.50000000 1.0
Tl Tl22 1 0.33934900 0.16065100 0.00000000 1.0
Tl Tl23 1 0.66065100 0.83934900 0.00000000 1.0
Tl Tl24 1 0.00000000 0.00000000 0.75000000 1.0
Tl Tl25 1 0.00000000 0.00000000 0.25000000 1.0
Tl Tl26 1 0.83934900 0.33934900 0.00000000 1.0
Tl Tl27 1 0.16065100 0.66065100 0.00000000 1.0
Tl Tl28 1 0.83934900 0.66065100 0.50000000 1.0
Tl Tl29 1 0.16065100 0.33934900 0.50000000 1.0
Tl Tl30 1 0.50000000 0.50000000 0.25000000 1.0
Tl Tl31 1 0.50000000 0.50000000 0.75000000 1.0
|
[
[
6.327063374994979,
2.667300659434959,
10.367350757932059
],
[
2.569149047253713,
6.142708190653095,
2.168553636734448
],
[
5.033011420217155,
7.6327537974773385,
4.631645296571679
],
[
3.8632010020315355,
1.177255052610718,
7.904259098094831
],
[
3.863201002418945,
7.6327537974773385,
7.9042590981831955
],
[
5.033011419829747,
1.177255052610718,
4.631645296483313
],
[
2.5691431162368654,
2.667300659434959,
2.1685515167050915
],
[
6.327069306011826,
6.142708190653095,
10.367352877961414
],
[
5.93080828141101,
4.4050044250440274,
6.7979476431513195
],
[
2.965404140837682,
4.4050044250440274,
5.737956751515188
],
[
7.413507386463407,
7.23566907858617,
7.32794202901724
],
[
1.4827050357852842,
1.5743397715018859,
5.2079623656492675
],
[
3.4953218607581356,
4.4050044250440274,
8.93344734130182
],
[
5.400890561490556,
4.4050044250440274,
3.6024570533646876
],
[
4.448106210859992,
0,
1.5899863374541958
],
[
1.482702070286664,
0,
0.5299954458180653
]
] |
[
[
5.930808281146656,
0,
2.119981783272261
],
[
2.9654041411020358,
8.810008850088055,
1.059990891756726
],
[
0,
0,
9.355931719637521
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.316565
| 0
| 0
| 140
| 140
|
[
"Sm",
"Tl"
] |
mp-867142
|
mp-867142
|
Sm2IrPd
|
# generated using pymatgen
data_Sm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00703302
_cell_length_b 5.00703302
_cell_length_c 5.00703302
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2IrPd
_chemical_formula_sum 'Sm2 Ir1 Pd1'
_cell_volume 88.76185459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.25000000 0.25000000 0.25000000 1
Sm Sm1 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_Sm2IrPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.08101400
_cell_length_b 7.08101400
_cell_length_c 7.08101400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2IrPd
_chemical_formula_sum 'Sm8 Ir4 Pd4'
_cell_volume 355.04741897
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.75000000 0.25000000 0.75000000 1.0
Sm Sm1 1 0.75000000 0.25000000 0.25000000 1.0
Sm Sm2 1 0.75000000 0.75000000 0.25000000 1.0
Sm Sm3 1 0.75000000 0.75000000 0.75000000 1.0
Sm Sm4 1 0.25000000 0.25000000 0.25000000 1.0
Sm Sm5 1 0.25000000 0.25000000 0.75000000 1.0
Sm Sm6 1 0.25000000 0.75000000 0.75000000 1.0
Sm Sm7 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
|
[
[
4.336217792907517,
3.0661690060666698,
7.51054953
],
[
1.445405930969173,
1.022056335355558,
2.5035165100000016
],
[
2.8908118619383454,
2.0441126707111144,
5.007033020000001
],
[
0,
0,
0
]
] |
[
[
4.336217792907517,
0,
2.5035165100000003
],
[
1.4454059309691722,
4.088225341422225,
2.50351651
],
[
0,
0,
5.007033019999999
]
] |
[
62,
62,
77,
46
] |
[
1,
1,
1
] | -0.781479
| 0
| 0
| 225
| 225
|
[
"Ir",
"Pd",
"Sm"
] |
mp-979465
|
mp-979465
|
SmCd3
|
# generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76384920
_cell_length_b 6.76384920
_cell_length_c 5.02656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999214
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCd3
_chemical_formula_sum 'Sm2 Cd6'
_cell_volume 199.15423325
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Sm Sm1 1 0.66666700 0.33333300 0.25000000 1
Cd Cd2 1 0.16075300 0.32150500 0.25000000 1
Cd Cd3 1 0.67849500 0.83924700 0.25000000 1
Cd Cd4 1 0.16075300 0.83924700 0.25000000 1
Cd Cd5 1 0.83924700 0.67849500 0.75000000 1
Cd Cd6 1 0.32150500 0.16075300 0.75000000 1
Cd Cd7 1 0.83924700 0.16075300 0.75000000 1
|
# generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76384920
_cell_length_b 6.76384920
_cell_length_c 5.02656200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCd3
_chemical_formula_sum 'Sm2 Cd6'
_cell_volume 199.15421767
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.75000000 1.0
Sm Sm1 1 0.66666667 0.33333333 0.25000000 1.0
Cd Cd2 1 0.16075250 0.32150500 0.25000000 1.0
Cd Cd3 1 0.67849500 0.83924750 0.25000000 1.0
Cd Cd4 1 0.16075250 0.83924750 0.25000000 1.0
Cd Cd5 1 0.83924750 0.67849500 0.75000000 1.0
Cd Cd6 1 0.32150500 0.16075250 0.75000000 1.0
Cd Cd7 1 0.83924750 0.16075250 0.75000000 1.0
|
[
[
1.2566405000000016,
3.905110465672767,
-5.357142746163742e-7
],
[
3.769921500000001,
1.952555232836385,
3.3819243321428623
],
[
3.769921500000002,
4.916028364476709,
-1.7509684625726967
],
[
3.769921500000001,
1.8832688103991848,
-0.000003640276826733043
],
[
3.769921500000002,
4.916028364476708,
1.7509603499337036
],
[
1.2566405000000005,
0.9416373340324418,
5.1328922590012835
],
[
1.2566405000000016,
3.974396888109967,
3.3819274367054146
],
[
1.2566405000000005,
0.941637334032443,
1.6309634464948837
]
] |
[
[
5.026562,
0,
3.077881532007859e-16
],
[
2.24264755420902e-15,
5.857665698509151,
-3.3819254035714126
],
[
0,
0,
6.7638492
]
] |
[
62,
62,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.296393
| 0
| 0
| 194
| 194
|
[
"Sm",
"Cd"
] |
mp-11630
|
mp-11630
|
Dy2Al6Si4Pt
|
# generated using pymatgen
data_Dy2Al6Si4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.04877742
_cell_length_b 17.04877742
_cell_length_c 17.04877726
_cell_angle_alpha 14.05028517
_cell_angle_beta 14.05028517
_cell_angle_gamma 14.05028717
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Al6Si4Pt
_chemical_formula_sum 'Dy2 Al6 Si4 Pt1'
_cell_volume 254.20451986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.56584300 0.56584300 0.56584300 1
Dy Dy1 1 0.43415700 0.43415700 0.43415700 1
Al Al2 1 0.94955900 0.94955900 0.94955900 1
Al Al3 1 0.05044100 0.05044100 0.05044100 1
Al Al4 1 0.31747300 0.31747300 0.31747300 1
Al Al5 1 0.81479600 0.81479600 0.81479600 1
Al Al6 1 0.18520400 0.18520400 0.18520400 1
Al Al7 1 0.68252700 0.68252700 0.68252700 1
Si Si8 1 0.26567500 0.26567500 0.26567500 1
Si Si9 1 0.13504500 0.13504500 0.13504500 1
Si Si10 1 0.86495500 0.86495500 0.86495500 1
Si Si11 1 0.73432500 0.73432500 0.73432500 1
Pt Pt12 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Dy2Al6Si4Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17029769
_cell_length_b 4.17029769
_cell_length_c 50.63371546
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Al6Si4Pt
_chemical_formula_sum 'Dy6 Al18 Si12 Pt3'
_cell_volume 762.61359719
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.23250967 1.0
Dy Dy1 1 0.33333333 0.66666667 0.10082367 1.0
Dy Dy2 1 0.00000000 0.00000000 0.56584300 1.0
Dy Dy3 1 0.00000000 0.00000000 0.43415700 1.0
Dy Dy4 1 0.66666667 0.33333333 0.89917633 1.0
Dy Dy5 1 0.66666667 0.33333333 0.76749033 1.0
Al Al6 1 0.66666667 0.33333333 0.28289233 1.0
Al Al7 1 0.00000000 0.00000000 0.05044100 1.0
Al Al8 1 0.00000000 0.00000000 0.31747300 1.0
Al Al9 1 0.66666667 0.33333333 0.14812933 1.0
Al Al10 1 0.00000000 0.00000000 0.18520400 1.0
Al Al11 1 0.66666667 0.33333333 0.01586033 1.0
Al Al12 1 0.33333333 0.66666667 0.61622567 1.0
Al Al13 1 0.66666667 0.33333333 0.38377433 1.0
Al Al14 1 0.66666667 0.33333333 0.65080633 1.0
Al Al15 1 0.33333333 0.66666667 0.48146267 1.0
Al Al16 1 0.66666667 0.33333333 0.51853733 1.0
Al Al17 1 0.33333333 0.66666667 0.34919367 1.0
Al Al18 1 0.00000000 0.00000000 0.94955900 1.0
Al Al19 1 0.33333333 0.66666667 0.71710767 1.0
Al Al20 1 0.33333333 0.66666667 0.98413967 1.0
Al Al21 1 0.00000000 0.00000000 0.81479600 1.0
Al Al22 1 0.33333333 0.66666667 0.85187067 1.0
Al Al23 1 0.00000000 0.00000000 0.68252700 1.0
Si Si24 1 0.00000000 0.00000000 0.26567500 1.0
Si Si25 1 0.00000000 0.00000000 0.13504500 1.0
Si Si26 1 0.66666667 0.33333333 0.19828833 1.0
Si Si27 1 0.66666667 0.33333333 0.06765833 1.0
Si Si28 1 0.66666667 0.33333333 0.59900833 1.0
Si Si29 1 0.66666667 0.33333333 0.46837833 1.0
Si Si30 1 0.33333333 0.66666667 0.53162167 1.0
Si Si31 1 0.33333333 0.66666667 0.40099167 1.0
Si Si32 1 0.33333333 0.66666667 0.93234167 1.0
Si Si33 1 0.33333333 0.66666667 0.80171167 1.0
Si Si34 1 0.00000000 0.00000000 0.86495500 1.0
Si Si35 1 0.00000000 0.00000000 0.73432500 1.0
Pt Pt36 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt37 1 0.66666667 0.33333333 0.33333333 1.0
Pt Pt38 1 0.33333333 0.66666667 0.66666667 1.0
|
[
[
3.4952442624130713,
2.0384106685023937,
5.733974402080758
],
[
2.681812381237325,
1.5640208690484705,
12.334897999983912
],
[
5.865479729488027,
3.420721288365262,
3.548512644318767
],
[
0.31157691416236966,
0.18171024918560313,
14.520359757745906
],
[
1.9610487038296223,
1.1436747475208857,
1.1350505358447565
],
[
5.033041045019768,
2.9352468070702935,
10.303674672356852
],
[
1.1440155986306282,
0.6671847304805705,
7.765197729707825
],
[
4.216007939820774,
2.4587567900299785,
16.93382186621992
],
[
1.6410895238018188,
0.9570759987388257,
3.7314893412165313
],
[
0.8341806144417677,
0.48649036698855647,
10.279479633230023
],
[
5.342876029208628,
3.1159411705623072,
7.789392768834646
],
[
4.535967119848577,
2.645355538812038,
14.33738306084814
],
[
0,
0,
0
]
] |
[
[
4.13898922346523,
0,
0.5100475710323344
],
[
2.038067420185167,
3.6024315375508644,
0.5100475710323344
],
[
0,
0,
17.04877726
]
] |
[
66,
66,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
78
] |
[
1,
1,
1
] | -0.518116
| 0
| 0
| 166
| 166
|
[
"Al",
"Dy",
"Pt",
"Si"
] |
mp-11435
|
mp-11435
|
Er(TiGa2)2
|
# generated using pymatgen
data_Er(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49326400
_cell_length_b 5.49326400
_cell_length_c 5.49326400
_cell_angle_alpha 104.27336265
_cell_angle_beta 104.27336265
_cell_angle_gamma 120.45776189
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(TiGa2)2
_chemical_formula_sum 'Er1 Ti2 Ga4'
_cell_volume 124.03032672
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.25000000 0.75000000 0.50000000 1
Ti Ti2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.30123000 0.30123000 0.60246000 1
Ga Ga4 1 0.69877000 0.69877000 0.39754000 1
Ga Ga5 1 0.69877000 0.30123000 0.00000000 1
Ga Ga6 1 0.30123000 0.69877000 0.00000000 1
|
# generated using pymatgen
data_Er(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74331000
_cell_length_b 6.74331000
_cell_length_c 5.45521200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er(TiGa2)2
_chemical_formula_sum 'Er2 Ti4 Ga8'
_cell_volume 248.06065347
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.00000000 0.75000000 1.0
Ti Ti3 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti4 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti5 1 0.00000000 0.50000000 0.75000000 1.0
Ga Ga6 1 0.30123000 0.30123000 0.00000000 1.0
Ga Ga7 1 0.19877000 0.19877000 0.50000000 1.0
Ga Ga8 1 0.30123000 0.69877000 0.00000000 1.0
Ga Ga9 1 0.19877000 0.80123000 0.50000000 1.0
Ga Ga10 1 0.80123000 0.80123000 0.50000000 1.0
Ga Ga11 1 0.69877000 0.69877000 0.00000000 1.0
Ga Ga12 1 0.80123000 0.19877000 0.50000000 1.0
Ga Ga13 1 0.69877000 0.30123000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3676052449034053,
2.384120114278603,
4.100987897028937
],
[
4.735210490069543,
2.3841201142786024,
5.455343794208168
],
[
4.735210490015704,
2.8726740080965736,
2.70871179417737
],
[
2.3676052449572444,
1.8955662204606318,
1.3543558970597358
],
[
1.4263874560027914,
2.450484236851687e-16,
2.999737424374599
],
[
3.3088230343294835,
3.773936759023719e-16,
5.20223836998386
]
] |
[
[
4.735210490332275,
0,
2.7087117943584587
],
[
2.367605244640673,
4.768240228557205,
1.354355896878647
],
[
0,
0,
5.493264
]
] |
[
68,
22,
22,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.531688
| 0
| 0.001108
| 139
| 139
|
[
"Er",
"Ti",
"Ga"
] |
mp-1186010
|
mp-1186010
|
MnAu3
|
# generated using pymatgen
data_MnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83297206
_cell_length_b 5.83297206
_cell_length_c 4.75384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000067
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAu3
_chemical_formula_sum 'Mn2 Au6'
_cell_volume 140.07329569
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Mn Mn1 1 0.66666700 0.33333300 0.25000000 1
Au Au2 1 0.16936000 0.33872000 0.25000000 1
Au Au3 1 0.66128000 0.83064000 0.25000000 1
Au Au4 1 0.16936000 0.83064000 0.25000000 1
Au Au5 1 0.83064000 0.66128000 0.75000000 1
Au Au6 1 0.33872000 0.16936000 0.75000000 1
Au Au7 1 0.83064000 0.16936000 0.75000000 1
|
# generated using pymatgen
data_MnAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83297206
_cell_length_b 5.83297206
_cell_length_c 4.75384400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnAu3
_chemical_formula_sum 'Mn2 Au6'
_cell_volume 140.07329667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Mn Mn1 1 0.66666667 0.33333333 0.25000000 1.0
Au Au2 1 0.16936000 0.33872000 0.25000000 1.0
Au Au3 1 0.66128000 0.83064000 0.25000000 1.0
Au Au4 1 0.16936000 0.83064000 0.25000000 1.0
Au Au5 1 0.83064000 0.66128000 0.75000000 1.0
Au Au6 1 0.33872000 0.16936000 0.75000000 1.0
Au Au7 1 0.83064000 0.16936000 0.75000000 1.0
|
[
[
1.1884610000000018,
3.3676679662802123,
3.938051990365085e-8
],
[
3.565383,
1.6838339831401063,
2.916486049690261
],
[
3.5653830000000015,
4.195979579266494,
-1.4346777588110478
],
[
3.565383,
1.7110447403076503,
2.000845579873639e-8
],
[
3.5653830000000015,
4.195979579266493,
1.434677856944153
],
[
1.1884610000000002,
0.8555223701538244,
4.351163847881828
],
[
1.1884610000000013,
3.3404572091126687,
2.916486069062325
],
[
1.1884610000000007,
0.8555223701538249,
1.4818082321266275
]
] |
[
[
4.753844,
0,
2.910889919122925e-16
],
[
1.93400222461191e-15,
5.051501949420318,
-2.9164859709292212
],
[
0,
0,
5.83297206
]
] |
[
25,
25,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.055238
| 0
| 0.034728
| 194
| 194
|
[
"Au",
"Mn"
] |
mp-1205369
|
mp-1205369
|
YPdPb
|
# generated using pymatgen
data_YPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87949985
_cell_length_b 7.87949985
_cell_length_c 3.87558100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999877
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPdPb
_chemical_formula_sum 'Y3 Pd3 Pb3'
_cell_volume 208.38418644
_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 0.39833500 0.00000000 0.50000000 1
Y Y1 1 0.00000000 0.39833500 0.50000000 1
Y Y2 1 0.60166500 0.60166500 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1
Pd Pd4 1 0.33333300 0.66666700 0.00000000 1
Pd Pd5 1 0.66666700 0.33333300 0.00000000 1
Pb Pb6 1 0.73325500 0.00000000 0.00000000 1
Pb Pb7 1 0.00000000 0.73325500 0.00000000 1
Pb Pb8 1 0.26674500 0.26674500 0.00000000 1
|
# generated using pymatgen
data_YPdPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87949985
_cell_length_b 7.87949985
_cell_length_c 3.87558100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YPdPb
_chemical_formula_sum 'Y3 Pd3 Pb3'
_cell_volume 208.38418367
_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 0.39833500 0.00000000 0.50000000 1.0
Y Y1 1 0.00000000 0.39833500 0.50000000 1.0
Y Y2 1 0.60166500 0.60166500 0.50000000 1.0
Pd Pd3 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd4 1 0.33333333 0.66666667 0.00000000 1.0
Pd Pd5 1 0.66666667 0.33333333 0.00000000 1.0
Pb Pb6 1 0.73325500 0.00000000 0.00000000 1.0
Pb Pb7 1 0.00000000 0.73325500 0.00000000 1.0
Pb Pb8 1 0.26674500 0.26674500 0.00000000 1.0
|
[
[
1.9377905000000015,
4.105669979736584,
2.370409550486452
],
[
1.9377905000000026,
6.82384712379245,
-0.8010694987415234
],
[
1.937790500000001,
2.7181771440558653,
6.310159505272524
],
[
1.9377905,
0,
1.1865544666215746e-16
],
[
1.741704500294298e-15,
4.549231415861634,
-9.76608496272476e-8
],
[
3.875581000000001,
2.274615707930818,
3.9397498761695755
],
[
3.875581000000001,
1.8202271010360178,
1.050908554668309
],
[
2.6125567504414464e-15,
6.823847123792449,
1.8379325910204776
],
[
1.915670300044943e-15,
5.003620022756433,
4.990658411328666
]
] |
[
[
3.875581,
0,
2.373108933243149e-16
],
[
2.6125567504414467e-15,
6.82384712379245,
-3.939750071491274
],
[
0,
0,
7.87949985
]
] |
[
39,
39,
39,
46,
46,
46,
82,
82,
82
] |
[
1,
1,
1
] | -0.734176
| 0
| 0
| 189
| 189
|
[
"Pb",
"Pd",
"Y"
] |
mp-1185241
|
mp-1185241
|
LiY2Tl
|
# generated using pymatgen
data_LiY2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29999018
_cell_length_b 5.29999018
_cell_length_c 5.29999018
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Tl
_chemical_formula_sum 'Li1 Y2 Tl1'
_cell_volume 105.27135141
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.25000000 0.25000000 0.25000000 1
Y Y2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_LiY2Tl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49531799
_cell_length_b 7.49531799
_cell_length_c 7.49531799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiY2Tl
_chemical_formula_sum 'Li4 Y8 Tl4'
_cell_volume 421.08540444
_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
Y Y4 1 0.75000000 0.25000000 0.75000000 1.0
Y Y5 1 0.75000000 0.25000000 0.25000000 1.0
Y Y6 1 0.75000000 0.75000000 0.25000000 1.0
Y Y7 1 0.75000000 0.75000000 0.75000000 1.0
Y Y8 1 0.25000000 0.25000000 0.25000000 1.0
Y Y9 1 0.25000000 0.25000000 0.75000000 1.0
Y Y10 1 0.25000000 0.75000000 0.75000000 1.0
Y Y11 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl13 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl14 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
3.0599507571253723,
2.1637119304602614,
5.29999018
],
[
4.589926135688059,
3.2455678956903915,
7.949985269999999
],
[
1.5299753785626868,
1.081855965230131,
2.6499950899999996
],
[
0,
0,
0
]
] |
[
[
4.58992613568806,
0,
2.6499950899999996
],
[
1.5299753785626862,
4.327423860920522,
2.64999509
],
[
0,
0,
5.29999018
]
] |
[
3,
39,
39,
81
] |
[
1,
1,
1
] | -0.235013
| 0
| 0.008138
| 225
| 225
|
[
"Li",
"Tl",
"Y"
] |
mp-604153
|
mp-604153
|
LaCr2Si2C
|
# generated using pymatgen
data_LaCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01491100
_cell_length_b 4.01491100
_cell_length_c 5.43137700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCr2Si2C
_chemical_formula_sum 'La1 Cr2 Si2 C1'
_cell_volume 87.55113770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1
Si Si3 1 0.50000000 0.50000000 0.76173400 1
Si Si4 1 0.50000000 0.50000000 0.23826600 1
C C5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LaCr2Si2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01491100
_cell_length_b 4.01491100
_cell_length_c 5.43137700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCr2Si2C
_chemical_formula_sum 'La1 Cr2 Si2 C1'
_cell_volume 87.55113770
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.50000000 0.50000000 0.76173400 1.0
Si Si4 1 0.50000000 0.50000000 0.23826600 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2292119762528747e-16,
2.0074555,
2.7156885
],
[
2.0074555,
0,
2.7156885
],
[
2.0074555,
2.0074555,
4.137264527718001
],
[
2.0074555,
2.0074555,
1.2941124722820003
],
[
0,
0,
2.7156885
]
] |
[
[
4.014911,
0,
2.4584239525057494e-16
],
[
-2.4584239525057494e-16,
4.014911,
2.4584239525057494e-16
],
[
0,
0,
5.431377
]
] |
[
57,
24,
24,
14,
14,
6
] |
[
1,
1,
1
] | -0.405874
| 0
| 0
| 123
| 123
|
[
"C",
"Cr",
"La",
"Si"
] |
mp-865473
|
mp-865473
|
VBr3
|
# generated using pymatgen
data_VBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94268320
_cell_length_b 9.94268320
_cell_length_c 3.36349500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBr3
_chemical_formula_sum 'V2 Br6'
_cell_volume 287.95766617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.33333300 0.66666700 0.75000000 1
V V1 1 0.66666700 0.33333300 0.25000000 1
Br Br2 1 0.22097600 0.44195100 0.25000000 1
Br Br3 1 0.55804900 0.77902400 0.25000000 1
Br Br4 1 0.22097600 0.77902400 0.25000000 1
Br Br5 1 0.77902400 0.55804900 0.75000000 1
Br Br6 1 0.44195100 0.22097600 0.75000000 1
Br Br7 1 0.77902400 0.22097600 0.75000000 1
|
# generated using pymatgen
data_VBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.94268320
_cell_length_b 9.94268320
_cell_length_c 3.36349500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VBr3
_chemical_formula_sum 'V2 Br6'
_cell_volume 287.95765079
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.33333333 0.66666667 0.75000000 1.0
V V1 1 0.66666667 0.33333333 0.25000000 1.0
Br Br2 1 0.22097550 0.44195100 0.25000000 1.0
Br Br3 1 0.55804900 0.77902450 0.25000000 1.0
Br Br4 1 0.22097550 0.77902450 0.25000000 1.0
Br Br5 1 0.77902450 0.55804900 0.75000000 1.0
Br Br6 1 0.44195100 0.22097550 0.75000000 1.0
Br Br7 1 0.77902450 0.22097550 0.75000000 1.0
|
[
[
0.8408737500000022,
5.740411130875098,
-5.350096436265649e-7
],
[
2.5226212500000007,
2.8702055654375505,
4.971341332495177
],
[
2.5226212500000025,
6.707877061228263,
-1.675710623656428
],
[
2.522621250000001,
3.8054706595520704,
-0.000005326013669841554
],
[
2.5226212500000025,
6.707877061228263,
1.6756994306171724
],
[
0.8408737500000008,
1.902739635084384,
6.6470514211419625
],
[
0.8408737500000022,
4.8051460367605765,
4.971346123499205
],
[
0.8408737500000008,
1.902739635084384,
3.295641366868363
]
] |
[
[
3.363495,
0,
2.0595466928490634e-16
],
[
3.296633756196038e-15,
8.610616696312647,
-4.971342402514465
],
[
0,
0,
9.9426832
]
] |
[
23,
23,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.179523
| 0
| 0
| 194
| 194
|
[
"V",
"Br"
] |
mp-1065995
|
mp-1065995
|
ZrPt
|
# generated using pymatgen
data_ZrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49822898
_cell_length_b 5.49822898
_cell_length_c 4.34382800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 143.56925978
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPt
_chemical_formula_sum 'Zr2 Pt2'
_cell_volume 77.98220224
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85880700 0.14119300 0.75000000 1
Zr Zr1 1 0.14119300 0.85880700 0.25000000 1
Pt Pt2 1 0.59151500 0.40848500 0.75000000 1
Pt Pt3 1 0.40848500 0.59151500 0.25000000 1
|
# generated using pymatgen
data_ZrPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.43738000
_cell_length_b 10.44540600
_cell_length_c 4.34382800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrPt
_chemical_formula_sum 'Zr4 Pt4'
_cell_volume 155.96440437
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.50000000 0.64119300 0.75000000 1.0
Zr Zr1 1 0.00000000 0.85880700 0.25000000 1.0
Zr Zr2 1 0.00000000 0.14119300 0.75000000 1.0
Zr Zr3 1 0.50000000 0.35880700 0.25000000 1.0
Pt Pt4 1 0.50000000 0.90848500 0.75000000 1.0
Pt Pt5 1 0.00000000 0.59151500 0.25000000 1.0
Pt Pt6 1 0.00000000 0.40848500 0.75000000 1.0
Pt Pt7 1 0.50000000 0.09151500 0.25000000 1.0
|
[
[
2.804113756351823,
3.257871,
3.0228267808957066
],
[
0.46101304903265033,
1.0859570000000003,
1.4009124588506476
],
[
1.9313714822869965,
3.257871,
0.3707640515032639
],
[
1.3337553230974764,
1.0859570000000003,
4.052975188243089
]
] |
[
[
3.265126805384472,
0,
-1.0744897402536475
],
[
6.985408193099564e-16,
4.343828,
2.6598275281233245e-16
],
[
0,
0,
5.49822898
]
] |
[
40,
40,
78,
78
] |
[
1,
1,
1
] | -1.083055
| 0
| 0
| 63
| 63
|
[
"Pt",
"Zr"
] |
mp-1094682
|
mp-1094682
|
MgGa2
|
# generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27820649
_cell_length_b 5.27820649
_cell_length_c 6.52526173
_cell_angle_alpha 54.70630275
_cell_angle_beta 54.70630275
_cell_angle_gamma 58.29805438
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg2 Ga4'
_cell_volume 115.98426690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10242800 0.89757200 0.25000000 1
Mg Mg1 1 0.89757200 0.10242800 0.75000000 1
Ga Ga2 1 0.23505400 0.43194100 0.74539300 1
Ga Ga3 1 0.56805900 0.76494600 0.75460700 1
Ga Ga4 1 0.43194100 0.23505400 0.24539300 1
Ga Ga5 1 0.76494600 0.56805900 0.25460700 1
|
# generated using pymatgen
data_MgGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.21950401
_cell_length_b 5.14184800
_cell_length_c 6.52526173
_cell_angle_alpha 90.00000000
_cell_angle_beta 131.41813465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa2
_chemical_formula_sum 'Mg4 Ga8'
_cell_volume 231.96853407
_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 0.50000000 0.39757200 0.75000000 1.0
Mg Mg1 1 0.50000000 0.60242800 0.25000000 1.0
Mg Mg2 1 0.00000000 0.89757200 0.75000000 1.0
Mg Mg3 1 0.00000000 0.10242800 0.25000000 1.0
Ga Ga4 1 0.33349750 0.09844350 0.25460700 1.0
Ga Ga5 1 0.16650250 0.59844350 0.24539300 1.0
Ga Ga6 1 0.83349750 0.40155650 0.75460700 1.0
Ga Ga7 1 0.66650250 0.90155650 0.74539300 1.0
Ga Ga8 1 0.83349750 0.59844350 0.25460700 1.0
Ga Ga9 1 0.66650250 0.09844350 0.24539300 1.0
Ga Ga10 1 0.33349750 0.90155650 0.75460700 1.0
Ga Ga11 1 0.16650250 0.40155650 0.74539300 1.0
|
[
[
5.698813571641174,
3.4511340530191634,
4.60593393151364
],
[
1.0036263401187973,
1.1503780176730534,
4.75563144768749
],
[
3.2295708893575474,
2.7039037108835955,
6.002570245112511
],
[
5.443834076194642,
4.198364395154729,
7.315893361528932
],
[
1.2586058355653282,
0.4031476755374867,
2.045672017672197
],
[
3.4728690224024246,
1.8976083598086222,
3.3589951340886186
]
] |
[
[
4.553598499859019,
0,
2.3881669943560686
],
[
2.1488414119009525,
4.601512070692218,
1.438065019688418
],
[
0,
0,
5.535333365156643
]
] |
[
12,
12,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.085558
| 0
| 0.04408
| 15
| 15
|
[
"Ga",
"Mg"
] |
mp-569994
|
mp-569994
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33230819
_cell_length_b 4.33230819
_cell_length_c 29.60272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000284
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd4 I8'
_cell_volume 481.17265446
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333300 0.66666700 0.75002300 1
Cd Cd1 1 0.33333300 0.66666700 0.99994200 1
Cd Cd2 1 0.66666700 0.33333300 0.25002300 1
Cd Cd3 1 0.66666700 0.33333300 0.49994200 1
I I4 1 0.33333300 0.66666700 0.19167400 1
I I5 1 0.00000000 0.00000000 0.80842600 1
I I6 1 0.00000000 0.00000000 0.05833200 1
I I7 1 0.66666700 0.33333300 0.94160400 1
I I8 1 0.66666700 0.33333300 0.69167400 1
I I9 1 0.00000000 0.00000000 0.30842600 1
I I10 1 0.33333300 0.66666700 0.44160400 1
I I11 1 0.00000000 0.00000000 0.55833200 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33230819
_cell_length_b 4.33230819
_cell_length_c 29.60272100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd4 I8'
_cell_volume 481.17266909
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.33333333 0.66666667 0.75002300 1.0
Cd Cd1 1 0.33333333 0.66666667 0.99994200 1.0
Cd Cd2 1 0.66666667 0.33333333 0.25002300 1.0
Cd Cd3 1 0.66666667 0.33333333 0.49994200 1.0
I I4 1 0.33333333 0.66666667 0.19167400 1.0
I I5 1 0.00000000 0.00000000 0.80842600 1.0
I I6 1 0.00000000 0.00000000 0.05833200 1.0
I I7 1 0.66666667 0.33333333 0.94160400 1.0
I I8 1 0.66666667 0.33333333 0.69167400 1.0
I I9 1 0.00000000 0.00000000 0.30842600 1.0
I I10 1 0.33333333 0.66666667 0.44160400 1.0
I I11 1 0.00000000 0.00000000 0.55833200 1.0
|
[
[
2.166154002014402,
1.2506296677495465,
7.399999387417001
],
[
2.166154002014402,
1.2506296677495465,
0.0017169578180009804
],
[
-3.823722081197191e-16,
2.501259335499093,
22.201359887417
],
[
-3.823722081197191e-16,
2.501259335499093,
14.803077457817997
],
[
2.166154002014402,
1.2506296677495465,
23.928649055045998
],
[
0,
0,
5.671111672853997
],
[
0,
0,
27.875935078627997
],
[
-3.823722081197191e-16,
2.501259335499093,
1.7286804955159973
],
[
-3.823722081197191e-16,
2.501259335499093,
9.127288555046
],
[
0,
0,
20.472472172853998
],
[
2.166154002014402,
1.2506296677495465,
16.530040995516
],
[
0,
0,
13.074574578627997
]
] |
[
[
4.332308004028804,
0,
1.2272429756708434e-15
],
[
-2.166154002014402,
3.7518890032486394,
2.6527736789016816e-16
],
[
0,
0,
29.602721
]
] |
[
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.837907
| 2.4124
| 0.001202
| 186
| 186
|
[
"Cd",
"I"
] |
mp-1114575
|
mp-1114575
|
Rb2LiSbBr6
|
# generated using pymatgen
data_Rb2LiSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87699277
_cell_length_b 7.87699277
_cell_length_c 7.87699277
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiSbBr6
_chemical_formula_sum 'Rb2 Li1 Sb1 Br6'
_cell_volume 345.59411785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.74743500 0.25256500 0.25256500 1
Br Br5 1 0.25256500 0.25256500 0.74743500 1
Br Br6 1 0.25256500 0.74743500 0.74743500 1
Br Br7 1 0.25256500 0.74743500 0.25256500 1
Br Br8 1 0.74743500 0.25256500 0.74743500 1
Br Br9 1 0.74743500 0.74743500 0.25256500 1
|
# generated using pymatgen
data_Rb2LiSbBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.13975001
_cell_length_b 11.13975001
_cell_length_c 11.13975001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2LiSbBr6
_chemical_formula_sum 'Rb8 Li4 Sb4 Br24'
_cell_volume 1382.37647364
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.25256500 0.00000000 1.0
Br Br17 1 0.75256500 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.74743500 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.75256500 1.0
Br Br20 1 0.00000000 0.50000000 0.24743500 1.0
Br Br21 1 0.74743500 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.75256500 0.50000000 1.0
Br Br23 1 0.75256500 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.24743500 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.25256500 1.0
Br Br26 1 0.00000000 0.00000000 0.74743500 1.0
Br Br27 1 0.74743500 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.25256500 0.50000000 1.0
Br Br29 1 0.25256500 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.74743500 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.25256500 1.0
Br Br32 1 0.50000000 0.50000000 0.74743500 1.0
Br Br33 1 0.24743500 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.75256500 0.00000000 1.0
Br Br35 1 0.25256500 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.24743500 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.75256500 1.0
Br Br38 1 0.50000000 0.00000000 0.24743500 1.0
Br Br39 1 0.24743500 0.50000000 0.00000000 1.0
|
[
[
2.273891948082118,
1.6078844161743548,
3.9384963850000014
],
[
6.821675844246354,
4.823653248523063,
11.815489155
],
[
4.547783896164236,
3.2157688323487084,
7.87699277
],
[
0,
0,
0
],
[
3.4225029878168374,
4.807156354413113,
5.92794906395505
],
[
2.29722207946944,
1.6243813102843032,
7.87699277
],
[
5.6730648045116325,
1.6243813102843032,
9.826036476044951
],
[
3.422502987816838,
4.807156354413114,
9.826036476044951
],
[
5.673064804511632,
1.6243813102843025,
5.92794906395505
],
[
6.79834571285903,
4.807156354413114,
7.876992770000001
]
] |
[
[
6.821675844246354,
0,
3.938496385000001
],
[
2.273891948082118,
6.431537664697417,
3.9384963850000005
],
[
0,
0,
7.876992769999999
]
] |
[
37,
37,
3,
51,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.59313
| 2.4232
| 0.032909
| 225
| 225
|
[
"Br",
"Li",
"Rb",
"Sb"
] |
mp-2475
|
mp-2475
|
SmAg
|
# generated using pymatgen
data_SmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71864500
_cell_length_b 3.71864500
_cell_length_c 3.71864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg
_chemical_formula_sum 'Sm1 Ag1'
_cell_volume 51.42261539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SmAg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71864500
_cell_length_b 3.71864500
_cell_length_c 3.71864500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmAg
_chemical_formula_sum 'Sm1 Ag1'
_cell_volume 51.42261539
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8593224999999998,
1.8593225,
1.8593225000000002
],
[
0,
0,
0
]
] |
[
[
3.718645,
0,
2.2770133482076547e-16
],
[
-2.2770133482076547e-16,
3.718645,
2.2770133482076547e-16
],
[
0,
0,
3.718645
]
] |
[
62,
47
] |
[
1,
1,
1
] | -0.277109
| 0
| 0
| 221
| 221
|
[
"Ag",
"Sm"
] |
mp-13348
|
mp-13348
|
CsUCuS3
|
# generated using pymatgen
data_CsUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.00505814
_cell_length_b 8.00505814
_cell_length_c 10.32876300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.06300532
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUCuS3
_chemical_formula_sum 'Cs2 U2 Cu2 S6'
_cell_volume 320.24756885
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74052500 0.25947500 0.25000000 1
Cs Cs1 1 0.25947500 0.74052500 0.75000000 1
U U2 1 0.00000000 0.00000000 0.50000000 1
U U3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.53378600 0.46621400 0.75000000 1
Cu Cu5 1 0.46621400 0.53378600 0.25000000 1
S S6 1 0.61185800 0.38814200 0.55915300 1
S S7 1 0.38814200 0.61185800 0.44084700 1
S S8 1 0.38814200 0.61185800 0.05915300 1
S S9 1 0.94818800 0.05181200 0.75000000 1
S S10 1 0.05181200 0.94818800 0.25000000 1
S S11 1 0.61185800 0.38814200 0.94084700 1
|
# generated using pymatgen
data_CsUCuS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.00009000
_cell_length_b 15.50235799
_cell_length_c 10.32876300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsUCuS3
_chemical_formula_sum 'Cs4 U4 Cu4 S12'
_cell_volume 640.49513705
_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 0.00000000 0.25947500 0.75000000 1.0
Cs Cs1 1 0.50000000 0.24052500 0.25000000 1.0
Cs Cs2 1 0.50000000 0.75947500 0.75000000 1.0
Cs Cs3 1 0.00000000 0.74052500 0.25000000 1.0
U U4 1 0.00000000 0.00000000 0.50000000 1.0
U U5 1 0.00000000 0.00000000 0.00000000 1.0
U U6 1 0.50000000 0.50000000 0.50000000 1.0
U U7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.00000000 0.46621400 0.25000000 1.0
Cu Cu9 1 0.50000000 0.03378600 0.75000000 1.0
Cu Cu10 1 0.50000000 0.96621400 0.25000000 1.0
Cu Cu11 1 0.00000000 0.53378600 0.75000000 1.0
S S12 1 0.00000000 0.38814200 0.44084700 1.0
S S13 1 0.50000000 0.11185800 0.55915300 1.0
S S14 1 0.50000000 0.11185800 0.94084700 1.0
S S15 1 0.00000000 0.05181200 0.25000000 1.0
S S16 1 0.50000000 0.44818800 0.75000000 1.0
S S17 1 0.00000000 0.38814200 0.05915300 1.0
S S18 1 0.50000000 0.88814200 0.44084700 1.0
S S19 1 0.00000000 0.61185800 0.55915300 1.0
S S20 1 0.00000000 0.61185800 0.94084700 1.0
S S21 1 0.50000000 0.55181200 0.25000000 1.0
S S22 1 0.00000000 0.94818800 0.75000000 1.0
S S23 1 0.50000000 0.88814200 0.05915300 1.0
|
[
[
-4.483090645156019e-16,
4.022474339931371,
7.746572250000001
],
[
2.0000449990007945,
3.728704655986099,
2.582190750000001
],
[
0,
0,
5.1643815
],
[
0,
0,
0
],
[
-1.3007743786285024e-15,
7.227416328805335,
2.582190750000001
],
[
2.000044999000795,
0.5237626671121348,
7.746572250000001
],
[
-8.780697816039342e-16,
6.017116235666797,
4.5534041822610005
],
[
2.0000449990007945,
1.734062760250673,
5.775358817739001
],
[
2.0000449990007945,
1.734062760250673,
9.717785682261
],
[
7.073747115621736e-16,
0.8032081722729514,
2.58219075
],
[
2.000044999000793,
6.947970823644518,
7.746572250000002
],
[
-8.780697816039342e-16,
6.017116235666797,
0.610977317739001
]
] |
[
[
4.00008999800159,
0,
1.1331332738885318e-15
],
[
-2.0000449990007967,
7.75117899591747,
4.901684414069732e-16
],
[
0,
0,
10.328763
]
] |
[
55,
55,
92,
92,
29,
29,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.469953
| 0
| 0
| 63
| 63
|
[
"Cs",
"Cu",
"S",
"U"
] |
mp-9228
|
mp-9228
|
HgSeO3
|
# generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15761800
_cell_length_b 6.32342500
_cell_length_c 8.69206600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgSeO3
_chemical_formula_sum 'Hg4 Se4 O12'
_cell_volume 338.44502171
_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
Hg Hg0 1 0.00000000 0.00000000 0.50000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
Se Se4 1 0.50386100 0.92184300 0.75000000 1
Se Se5 1 0.00386100 0.57815700 0.25000000 1
Se Se6 1 0.99613900 0.42184300 0.75000000 1
Se Se7 1 0.49613900 0.07815700 0.25000000 1
O O8 1 0.61492500 0.21285200 0.40814300 1
O O9 1 0.11492500 0.28714800 0.59185700 1
O O10 1 0.88507500 0.71285200 0.09185700 1
O O11 1 0.38507500 0.78714800 0.90814300 1
O O12 1 0.38507500 0.78714800 0.59185700 1
O O13 1 0.88507500 0.71285200 0.40814300 1
O O14 1 0.11492500 0.28714800 0.90814300 1
O O15 1 0.61492500 0.21285200 0.09185700 1
O O16 1 0.23502200 0.15592100 0.25000000 1
O O17 1 0.73502200 0.34407900 0.75000000 1
O O18 1 0.26497800 0.65592100 0.25000000 1
O O19 1 0.76497800 0.84407900 0.75000000 1
|
# generated using pymatgen
data_HgSeO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15761800
_cell_length_b 6.32342500
_cell_length_c 8.69206600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HgSeO3
_chemical_formula_sum 'Hg4 Se4 O12'
_cell_volume 338.44502171
_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
Hg Hg0 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg2 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1.0
Se Se4 1 0.50386100 0.92184300 0.75000000 1.0
Se Se5 1 0.00386100 0.57815700 0.25000000 1.0
Se Se6 1 0.99613900 0.42184300 0.75000000 1.0
Se Se7 1 0.49613900 0.07815700 0.25000000 1.0
O O8 1 0.61492500 0.21285200 0.40814300 1.0
O O9 1 0.11492500 0.28714800 0.59185700 1.0
O O10 1 0.88507500 0.71285200 0.09185700 1.0
O O11 1 0.38507500 0.78714800 0.90814300 1.0
O O12 1 0.38507500 0.78714800 0.59185700 1.0
O O13 1 0.88507500 0.71285200 0.40814300 1.0
O O14 1 0.11492500 0.28714800 0.90814300 1.0
O O15 1 0.61492500 0.21285200 0.09185700 1.0
O O16 1 0.23502200 0.15592100 0.25000000 1.0
O O17 1 0.73502200 0.34407900 0.75000000 1.0
O O18 1 0.26497800 0.65592100 0.25000000 1.0
O O19 1 0.76497800 0.84407900 0.75000000 1.0
|
[
[
0,
0,
4.346033
],
[
3.078809,
3.1617125,
4.346033
],
[
3.078809,
3.1617125,
3.8212173399926197e-16
],
[
0,
0,
0
],
[
3.102583563098,
5.829205072275,
6.519049500000001
],
[
0.023774563097999774,
3.6559324277250003,
2.1730165000000006
],
[
6.1338434369020005,
2.6674925722750005,
6.519049500000001
],
[
3.055034436902,
0.49421992772500006,
2.1730165
],
[
3.7864732486500006,
1.3459536581000002,
3.5476058934380004
],
[
0.7076642486499999,
1.8157588419000001,
5.144460106562001
],
[
5.44995375135,
4.5076661581,
0.7984271065620006
],
[
2.3711447513499997,
4.9774713419,
7.893638893438001
],
[
2.3711447513499997,
4.9774713419,
5.144460106562001
],
[
5.44995375135,
4.5076661581,
3.547605893438001
],
[
0.7076642486499999,
1.8157588419000001,
7.893638893438001
],
[
3.7864732486500006,
1.3459536581000002,
0.7984271065620003
],
[
1.4471756975960002,
0.985954749425,
2.1730165
],
[
4.525984697596,
2.1757577505750003,
6.5190495
],
[
1.6316333024039997,
4.147667249425,
2.1730165000000006
],
[
4.710442302404,
5.3374702505750005,
6.519049500000001
]
] |
[
[
6.157618,
0,
3.7704535870360633e-16
],
[
-3.871981092949176e-16,
6.323425,
3.871981092949176e-16
],
[
0,
0,
8.692066
]
] |
[
80,
80,
80,
80,
34,
34,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.045949
| 2.5605
| 0.003028
| 62
| 62
|
[
"Hg",
"O",
"Se"
] |
mp-10967
|
mp-10967
|
CdCu2GeSe4
|
# generated using pymatgen
data_CdCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96966700
_cell_length_b 6.96966700
_cell_length_c 6.96966700
_cell_angle_alpha 130.51312460
_cell_angle_beta 130.51312460
_cell_angle_gamma 72.58777243
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2GeSe4
_chemical_formula_sum 'Cd1 Cu2 Ge1 Se4'
_cell_volume 191.21989581
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.40461500 0.86769500 0.00000000 1
Se Se5 1 0.59538500 0.59538500 0.46308100 1
Se Se6 1 0.13230500 0.13230500 0.53691900 1
Se Se7 1 0.86769500 0.40461500 0.00000000 1
|
# generated using pymatgen
data_CdCu2GeSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83438800
_cell_length_b 5.83438800
_cell_length_c 11.23498401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdCu2GeSe4
_chemical_formula_sum 'Cd2 Cu4 Ge2 Se8'
_cell_volume 382.43979225
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu3 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu4 1 0.50000000 0.00000000 0.25000000 1.0
Cu Cu5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.00000000 1.0
Ge Ge7 1 0.00000000 0.00000000 0.50000000 1.0
Se Se8 1 0.26846000 0.26846000 0.86384500 1.0
Se Se9 1 0.76846000 0.23154000 0.63615500 1.0
Se Se10 1 0.23154000 0.76846000 0.63615500 1.0
Se Se11 1 0.73154000 0.73154000 0.86384500 1.0
Se Se12 1 0.76846000 0.76846000 0.36384500 1.0
Se Se13 1 0.26846000 0.73154000 0.13615500 1.0
Se Se14 1 0.73154000 0.26846000 0.13615500 1.0
Se Se15 1 0.23154000 0.23154000 0.36384500 1.0
|
[
[
0,
0,
0
],
[
3.692693049881556,
1.294459597670048,
1.0428170184659882
],
[
0.48060041634661205,
3.8833787930101433,
1.04281701837381
],
[
2.0866467331140837,
2.588919195340096,
-2.4420164815801018
],
[
1.6885771358379102,
2.095031080445066,
-0.07824297661906501
],
[
3.005888943403051,
0.6850487304405527,
3.294721478141145
],
[
0.030974979036525657,
3.082812488073516,
3.294730533356809
],
[
3.6211458741788505,
4.492784482401249,
-2.3399409611992916
]
] |
[
[
5.298739366649028,
0,
-2.442016481487923
],
[
-1.12544590042086,
5.177838390680191,
-2.44201648167228
],
[
0,
0,
6.969667000000001
]
] |
[
48,
29,
29,
32,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.575495
| 0.2466
| 0
| 121
| 121
|
[
"Cd",
"Cu",
"Ge",
"Se"
] |
mp-754804
|
mp-754804
|
La3Ti4O12
|
# generated using pymatgen
data_La3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55200867
_cell_length_b 5.55200867
_cell_length_c 7.83632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.68906614
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ti4O12
_chemical_formula_sum 'La3 Ti4 O12'
_cell_volume 241.53574591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25736500 0.74263500 0.00000000 1
La La1 1 0.25634600 0.74365400 0.50000000 1
La La2 1 0.75026700 0.24973300 0.00000000 1
Ti Ti3 1 0.25115400 0.24825100 0.74285200 1
Ti Ti4 1 0.25115400 0.24825100 0.25714800 1
Ti Ti5 1 0.75174900 0.74884600 0.74285200 1
Ti Ti6 1 0.75174900 0.74884600 0.25714800 1
O O7 1 0.99939300 0.00060700 0.80079600 1
O O8 1 0.99939300 0.00060700 0.19920400 1
O O9 1 0.00644700 0.50824900 0.76400300 1
O O10 1 0.00644700 0.50824900 0.23599700 1
O O11 1 0.22270900 0.20527100 0.50000000 1
O O12 1 0.29899600 0.29035600 0.00000000 1
O O13 1 0.49175100 0.99355300 0.76400300 1
O O14 1 0.49175100 0.99355300 0.23599700 1
O O15 1 0.48207900 0.51792100 0.72062800 1
O O16 1 0.48207900 0.51792100 0.27937200 1
O O17 1 0.70964400 0.70100400 0.00000000 1
O O18 1 0.79472900 0.77729100 0.50000000 1
|
# generated using pymatgen
data_La3Ti4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.80437000
_cell_length_b 7.89879800
_cell_length_c 7.83632700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ti4O12
_chemical_formula_sum 'La6 Ti8 O24'
_cell_volume 483.07149240
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.75736500 0.00000000 1.0
La La1 1 0.50000000 0.75634600 0.50000000 1.0
La La2 1 0.50000000 0.25026700 0.00000000 1.0
La La3 1 0.00000000 0.25736500 0.00000000 1.0
La La4 1 0.00000000 0.25634600 0.50000000 1.0
La La5 1 0.00000000 0.75026700 0.00000000 1.0
Ti Ti6 1 0.24970250 0.00145150 0.25714800 1.0
Ti Ti7 1 0.24970250 0.00145150 0.74285200 1.0
Ti Ti8 1 0.75029750 0.00145150 0.25714800 1.0
Ti Ti9 1 0.75029750 0.00145150 0.74285200 1.0
Ti Ti10 1 0.74970250 0.50145150 0.25714800 1.0
Ti Ti11 1 0.74970250 0.50145150 0.74285200 1.0
Ti Ti12 1 0.25029750 0.50145150 0.25714800 1.0
Ti Ti13 1 0.25029750 0.50145150 0.74285200 1.0
O O14 1 0.50000000 0.49939300 0.19920400 1.0
O O15 1 0.50000000 0.49939300 0.80079600 1.0
O O16 1 0.25734800 0.74909900 0.23599700 1.0
O O17 1 0.25734800 0.74909900 0.76400300 1.0
O O18 1 0.21399000 0.00871900 0.50000000 1.0
O O19 1 0.29467600 0.00432000 0.00000000 1.0
O O20 1 0.74265200 0.74909900 0.23599700 1.0
O O21 1 0.74265200 0.74909900 0.76400300 1.0
O O22 1 0.50000000 0.98207900 0.27937200 1.0
O O23 1 0.50000000 0.98207900 0.72062800 1.0
O O24 1 0.70532400 0.00432000 0.00000000 1.0
O O25 1 0.78601000 0.00871900 0.50000000 1.0
O O26 1 0.00000000 0.99939300 0.19920400 1.0
O O27 1 0.00000000 0.99939300 0.80079600 1.0
O O28 1 0.75734800 0.24909900 0.23599700 1.0
O O29 1 0.75734800 0.24909900 0.76400300 1.0
O O30 1 0.71399000 0.50871900 0.50000000 1.0
O O31 1 0.79467600 0.50432000 0.00000000 1.0
O O32 1 0.24265200 0.24909900 0.23599700 1.0
O O33 1 0.24265200 0.24909900 0.76400300 1.0
O O34 1 0.00000000 0.48207900 0.27937200 1.0
O O35 1 0.00000000 0.48207900 0.72062800 1.0
O O36 1 0.20532400 0.50432000 0.00000000 1.0
O O37 1 0.28601000 0.50871900 0.50000000 1.0
|
[
[
4.105931833412981,
1.4287893779007992,
3.3996248232769276e-16
],
[
4.111657368339961,
1.423132290200137,
3.9181635000000004
],
[
1.3364248495285558,
4.1651876525149065,
3.399624823276927e-16
],
[
1.3615222842960106,
1.3943083458018661,
2.0150958153960006
],
[
1.3615222842960106,
1.3943083458018661,
5.821231184604001
],
[
4.1074056004803525,
4.173415134332749,
2.015095815396001
],
[
4.1074056004803525,
4.173415134332749,
5.821231184604
],
[
-0.06335887394424687,
5.548237338987094,
1.5610276837079997
],
[
-0.06335887394424687,
5.548237338987094,
6.275299316292001
],
[
2.8213723917310625,
0.03579121138976338,
1.8493496630190003
],
[
2.8213723917310625,
0.03579121138976338,
5.986977336981
],
[
1.1247962092983188,
1.2363928800066408,
3.9181635
],
[
1.5920952242537032,
1.6599083357675959,
2.0035756888479036e-16
],
[
5.483380915343015,
2.7300083747677264,
1.8493496630190005
],
[
5.483380915343015,
2.7300083747677264,
5.986977336981
],
[
2.8433137219494347,
2.6763132302723345,
2.189250346644
],
[
2.8433137219494347,
2.6763132302723345,
5.647076653356
],
[
3.844597730320418,
3.939664714669962,
4.79567395770595e-16
],
[
4.262462735180052,
4.412023210264505,
3.9181635000000004
]
] |
[
[
5.55200867,
0,
3.399624823276927e-16
],
[
-0.06676947227660877,
5.551607164535967,
3.399624823276927e-16
],
[
0,
0,
7.836327
]
] |
[
57,
57,
57,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.694066
| 0
| 0.026711
| 38
| 38
|
[
"La",
"O",
"Ti"
] |
mp-23482
|
mp-23482
|
BaBiO3
|
# generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21952628
_cell_length_b 6.21952628
_cell_length_c 6.21952601
_cell_angle_alpha 60.59562958
_cell_angle_beta 60.59562958
_cell_angle_gamma 60.59562934
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiO3
_chemical_formula_sum 'Ba2 Bi2 O6'
_cell_volume 172.40918598
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24969000 0.24969000 0.24969000 1
Ba Ba1 1 0.75031000 0.75031000 0.75031000 1
Bi Bi2 1 0.00000000 0.00000000 0.00000000 1
Bi Bi3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.69538200 0.24045700 0.82038800 1
O O5 1 0.82038800 0.69538200 0.24045700 1
O O6 1 0.24045700 0.82038800 0.69538200 1
O O7 1 0.30461800 0.75954300 0.17961200 1
O O8 1 0.75954300 0.17961200 0.30461800 1
O O9 1 0.17961200 0.30461800 0.75954300 1
|
# generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.27543594
_cell_length_b 6.27543594
_cell_length_c 15.16572670
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiO3
_chemical_formula_sum 'Ba6 Bi6 O18'
_cell_volume 517.22756042
_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
Ba Ba0 1 0.33333333 0.66666667 0.91635667 1.0
Ba Ba1 1 0.33333333 0.66666667 0.41697667 1.0
Ba Ba2 1 0.00000000 0.00000000 0.24969000 1.0
Ba Ba3 1 0.00000000 0.00000000 0.75031000 1.0
Ba Ba4 1 0.66666667 0.33333333 0.58302333 1.0
Ba Ba5 1 0.66666667 0.33333333 0.08364333 1.0
Bi Bi6 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi7 1 0.33333333 0.66666667 0.16666667 1.0
Bi Bi8 1 0.66666667 0.33333333 0.33333333 1.0
Bi Bi9 1 1.00000000 0.00000000 0.50000000 1.0
Bi Bi10 1 0.33333333 0.66666667 0.66666667 1.0
Bi Bi11 1 0.66666667 0.33333333 0.83333333 1.0
O O12 1 0.44330633 0.43168767 0.25207567 1.0
O O13 1 0.56831233 0.01161867 0.25207567 1.0
O O14 1 0.98838133 0.55669367 0.25207567 1.0
O O15 1 0.22336033 0.90164567 0.08125767 1.0
O O16 1 0.67828533 0.77663967 0.08125767 1.0
O O17 1 0.09835433 0.32171467 0.08125767 1.0
O O18 1 0.10997300 0.76502100 0.58540900 1.0
O O19 1 0.23497900 0.34495200 0.58540900 1.0
O O20 1 0.65504800 0.89002700 0.58540900 1.0
O O21 1 0.89002700 0.23497900 0.41459100 1.0
O O22 1 0.34495200 0.10997300 0.41459100 1.0
O O23 1 0.76502100 0.65504800 0.41459100 1.0
O O24 1 0.77663967 0.09835433 0.91874233 1.0
O O25 1 0.90164567 0.67828533 0.91874233 1.0
O O26 1 0.32171467 0.22336033 0.91874233 1.0
O O27 1 0.55669367 0.56831233 0.74792433 1.0
O O28 1 0.01161867 0.44330633 0.74792433 1.0
O O29 1 0.43168767 0.98838133 0.74792433 1.0
|
[
[
5.404129596547934,
3.8386671506412715,
9.248868949931206
],
[
1.7983994868281825,
1.2774410588205123,
3.077861268153593
],
[
0,
0,
0
],
[
3.6012645416880575,
2.558054104730892,
6.163365109042399
],
[
4.658942081717099,
1.5584586505498301,
4.366625774347984
],
[
1.9709811993234363,
0.9189144277178488,
6.202643191053881
],
[
2.328387924577427,
3.885904177739232,
4.76238525813612
],
[
2.5435870016590174,
3.557649558911954,
7.960104443736815
],
[
4.87414115879869,
1.230204031722553,
7.56434495994868
],
[
5.23154788405268,
4.197193781743935,
6.124087027030917
]
] |
[
[
5.418304286194941,
0,
3.0536021040423997
],
[
1.784224797181175,
5.1161082094617845,
3.0536021040423997
],
[
0,
0,
6.21952601
]
] |
[
56,
56,
83,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.232018
| 0.0795
| 0.00141
| 148
| 148
|
[
"Ba",
"Bi",
"O"
] |
mp-570778
|
mp-570778
|
Cl2
|
# generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2
_chemical_formula_sum Cl16
_cell_volume 1135.64892445
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.34448300 0.60609800 0.63923200 1
Cl Cl1 1 0.84448300 0.89390200 0.36076800 1
Cl Cl2 1 0.10609800 0.84448300 0.63923200 1
Cl Cl3 1 0.89390200 0.15551700 0.63923200 1
Cl Cl4 1 0.84448300 0.10609800 0.86076800 1
Cl Cl5 1 0.34448300 0.39390200 0.13923200 1
Cl Cl6 1 0.15551700 0.89390200 0.86076800 1
Cl Cl7 1 0.65551700 0.60609800 0.13923200 1
Cl Cl8 1 0.89390200 0.84448300 0.13923200 1
Cl Cl9 1 0.65551700 0.39390200 0.63923200 1
Cl Cl10 1 0.39390200 0.65551700 0.86076800 1
Cl Cl11 1 0.39390200 0.34448300 0.36076800 1
Cl Cl12 1 0.60609800 0.65551700 0.36076800 1
Cl Cl13 1 0.60609800 0.34448300 0.86076800 1
Cl Cl14 1 0.15551700 0.10609800 0.36076800 1
Cl Cl15 1 0.10609800 0.15551700 0.13923200 1
|
# generated using pymatgen
data_Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.76580900
_cell_length_b 11.76580900
_cell_length_c 8.20352500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cl2
_chemical_formula_sum Cl16
_cell_volume 1135.64892445
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl Cl0 1 0.60609800 0.34448300 0.63923200 1.0
Cl Cl1 1 0.89390200 0.84448300 0.36076800 1.0
Cl Cl2 1 0.84448300 0.10609800 0.63923200 1.0
Cl Cl3 1 0.15551700 0.89390200 0.63923200 1.0
Cl Cl4 1 0.10609800 0.84448300 0.86076800 1.0
Cl Cl5 1 0.39390200 0.34448300 0.13923200 1.0
Cl Cl6 1 0.89390200 0.15551700 0.86076800 1.0
Cl Cl7 1 0.60609800 0.65551700 0.13923200 1.0
Cl Cl8 1 0.84448300 0.89390200 0.13923200 1.0
Cl Cl9 1 0.39390200 0.65551700 0.63923200 1.0
Cl Cl10 1 0.65551700 0.39390200 0.86076800 1.0
Cl Cl11 1 0.34448300 0.39390200 0.36076800 1.0
Cl Cl12 1 0.65551700 0.60609800 0.36076800 1.0
Cl Cl13 1 0.34448300 0.60609800 0.86076800 1.0
Cl Cl14 1 0.10609800 0.15551700 0.36076800 1.0
Cl Cl15 1 0.15551700 0.10609800 0.13923200 1.0
|
[
[
5.243955692800001,
4.0531211817470005,
7.131233303282001
],
[
2.9595693072,
9.936025681747001,
10.517480196718001
],
[
5.243955692800001,
1.2483288032820001,
9.936025681747001
],
[
5.2439556928,
10.517480196718001,
1.8297833182530006
],
[
7.061331807199999,
9.936025681747001,
1.248328803282001
],
[
1.1421931927999998,
4.0531211817470005,
4.634575696718
],
[
7.0613318072,
1.8297833182529997,
10.517480196718001
],
[
1.1421931927999998,
7.712687818252999,
7.131233303282001
],
[
1.1421931927999993,
10.517480196718001,
9.936025681747001
],
[
5.2439556928,
7.712687818252999,
4.6345756967180005
],
[
7.0613318072,
4.634575696718,
7.712687818253
],
[
2.9595693071999998,
4.634575696718,
4.0531211817470005
],
[
2.9595693071999998,
7.1312333032819994,
7.712687818253
],
[
7.0613318072,
7.131233303282001,
4.0531211817470005
],
[
2.9595693072,
1.8297833182529997,
1.2483288032820004
],
[
1.1421931928,
1.2483288032820001,
1.829783318253
]
] |
[
[
8.203525,
0,
5.023210316487646e-16
],
[
-7.204480165614561e-16,
11.765809,
7.204480165614561e-16
],
[
0,
0,
11.765809
]
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | 0.034978
| 2.6885
| 0.034978
| 138
| 138
|
[
"Cl"
] |
mp-1215658
|
mp-1215658
|
ZnFe4CoO8
|
# generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05297683
_cell_length_b 6.05297683
_cell_length_c 6.05297701
_cell_angle_alpha 60.00817500
_cell_angle_beta 60.00817500
_cell_angle_gamma 60.00816675
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4CoO8
_chemical_formula_sum 'Zn1 Fe4 Co1 O8'
_cell_volume 156.84566017
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00115600 0.00115600 0.00115600 1
Fe Fe1 1 0.62286700 0.62286700 0.62286700 1
Fe Fe2 1 0.49433700 0.00161800 0.00161800 1
Fe Fe3 1 0.00161800 0.00161800 0.49433700 1
Fe Fe4 1 0.00161800 0.49433700 0.00161800 1
Co Co5 1 0.37690600 0.37690600 0.37690600 1
O O6 1 0.23093600 0.75139600 0.75139600 1
O O7 1 0.75139600 0.75139600 0.23093600 1
O O8 1 0.75139600 0.23093600 0.75139600 1
O O9 1 0.75635700 0.75635700 0.75635700 1
O O10 1 0.77853200 0.24609700 0.24609700 1
O O11 1 0.24609700 0.24609700 0.77853200 1
O O12 1 0.24609700 0.77853200 0.24609700 1
O O13 1 0.24068700 0.24068700 0.24068700 1
|
# generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05372442
_cell_length_b 6.05372442
_cell_length_c 14.82578902
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4CoO8
_chemical_formula_sum 'Zn3 Fe12 Co3 O24'
_cell_volume 470.53695843
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.66782267 1.0
Zn Zn1 1 0.00000000 0.00000000 0.00115600 1.0
Zn Zn2 1 0.66666667 0.33333333 0.33448933 1.0
Fe Fe3 1 0.33333333 0.66666667 0.28953367 1.0
Fe Fe4 1 0.66181267 0.83090633 0.83252433 1.0
Fe Fe5 1 0.16909367 0.33818733 0.83252433 1.0
Fe Fe6 1 0.16909367 0.83090633 0.83252433 1.0
Fe Fe7 1 0.00000000 0.00000000 0.62286700 1.0
Fe Fe8 1 0.32847933 0.16423967 0.16585767 1.0
Fe Fe9 1 0.83576033 0.67152067 0.16585767 1.0
Fe Fe10 1 0.83576033 0.16423967 0.16585767 1.0
Fe Fe11 1 0.66666667 0.33333333 0.95620033 1.0
Fe Fe12 1 0.99514600 0.49757300 0.49919100 1.0
Fe Fe13 1 0.50242700 0.00485400 0.49919100 1.0
Fe Fe14 1 0.50242700 0.49757300 0.49919100 1.0
Co Co15 1 0.33333333 0.66666667 0.04357267 1.0
Co Co16 1 0.00000000 0.00000000 0.37690600 1.0
Co Co17 1 0.66666667 0.33333333 0.71023933 1.0
O O18 1 0.98636000 0.49318000 0.24457600 1.0
O O19 1 0.50682000 0.01364000 0.24457600 1.0
O O20 1 0.50682000 0.49318000 0.24457600 1.0
O O21 1 0.33333333 0.66666667 0.42302367 1.0
O O22 1 0.68829000 0.84414500 0.09024200 1.0
O O23 1 0.15585500 0.31171000 0.09024200 1.0
O O24 1 0.15585500 0.84414500 0.09024200 1.0
O O25 1 0.33333333 0.66666667 0.90735367 1.0
O O26 1 0.65302667 0.82651333 0.57790933 1.0
O O27 1 0.17348667 0.34697333 0.57790933 1.0
O O28 1 0.17348667 0.82651333 0.57790933 1.0
O O29 1 0.00000000 0.00000000 0.75635700 1.0
O O30 1 0.35495667 0.17747833 0.42357533 1.0
O O31 1 0.82252167 0.64504333 0.42357533 1.0
O O32 1 0.82252167 0.17747833 0.42357533 1.0
O O33 1 0.00000000 0.00000000 0.24068700 1.0
O O34 1 0.31969333 0.15984667 0.91124267 1.0
O O35 1 0.84015333 0.68030667 0.91124267 1.0
O O36 1 0.84015333 0.15984667 0.91124267 1.0
O O37 1 0.66666667 0.33333333 0.08969033 1.0
O O38 1 0.02162333 0.51081167 0.75690867 1.0
O O39 1 0.48918833 0.97837667 0.75690867 1.0
O O40 1 0.48918833 0.51081167 0.75690867 1.0
O O41 1 0.66666667 0.33333333 0.57402033 1.0
|
[
[
6.98158417460526,
4.937029634218526,
12.090465151901144
],
[
2.636033038714159,
1.8640716638851855,
4.564990523176727
],
[
6.117475940866632,
2.4993624789535125,
10.594033084738143
],
[
6.97835494973264,
4.934746086746639,
9.102456112958732
],
[
4.3952935906059185,
4.934746086746639,
10.594033084738143
],
[
4.355217841516283,
3.0797937845186616,
7.542215094007364
],
[
2.6470065903666526,
3.8012860452789785,
4.583993526442387
],
[
1.737658485352634,
1.2287857915603058,
6.159549067698786
],
[
4.466151023637321,
1.2287857915603058,
4.583993526442388
],
[
1.7029827611252102,
1.2042648413264767,
2.949166437406293
],
[
4.339257995257437,
1.0946595054193726,
7.514577012905401
],
[
5.269528829314116,
3.726349111899605,
5.9027703138145
],
[
2.4782577909603374,
3.726349111899604,
7.514577012905402
],
[
5.307342912779217,
3.753089353940526,
9.191072245401196
]
] |
[
[
5.2424634713228455,
0,
3.0257404476198
],
[
1.747200755128192,
4.942743445641687,
3.0257404476198
],
[
0,
0,
6.05297701
]
] |
[
30,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.598322
| 1.468
| 0.067353
| 160
| 160
|
[
"Co",
"Fe",
"O",
"Zn"
] |
mp-759897
|
mp-759897
|
Cu2OF2
|
# generated using pymatgen
data_Cu2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48957433
_cell_length_b 6.48957433
_cell_length_c 6.48957433
_cell_angle_alpha 127.84107100
_cell_angle_beta 127.84107100
_cell_angle_gamma 76.88262850
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2OF2
_chemical_formula_sum 'Cu4 O2 F4'
_cell_volume 165.48398173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87500000 0.12500000 0.75000000 1
Cu Cu1 1 0.37500000 0.12500000 0.25000000 1
Cu Cu2 1 0.87500000 0.12500000 0.25000000 1
Cu Cu3 1 0.87500000 0.62500000 0.75000000 1
O O4 1 0.75000000 0.25000000 0.50000000 1
O O5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.25414500 0.25414500 0.00000000 1
F F7 1 0.00414500 0.50414500 0.50000000 1
F F8 1 0.74585500 0.74585500 0.00000000 1
F F9 1 0.49585500 0.99585500 0.50000000 1
|
# generated using pymatgen
data_Cu2OF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70585800
_cell_length_b 5.70585800
_cell_length_c 10.16585800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2OF2
_chemical_formula_sum 'Cu8 O4 F8'
_cell_volume 330.96796354
_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 0.75000000 0.00000000 0.87500000 1.0
Cu Cu1 1 0.25000000 0.00000000 0.87500000 1.0
Cu Cu2 1 0.50000000 0.75000000 0.62500000 1.0
Cu Cu3 1 0.50000000 0.25000000 0.62500000 1.0
Cu Cu4 1 0.25000000 0.50000000 0.37500000 1.0
Cu Cu5 1 0.75000000 0.50000000 0.37500000 1.0
Cu Cu6 1 0.00000000 0.25000000 0.12500000 1.0
Cu Cu7 1 0.00000000 0.75000000 0.12500000 1.0
O O8 1 0.50000000 0.00000000 0.75000000 1.0
O O9 1 0.00000000 0.00000000 0.00000000 1.0
O O10 1 0.00000000 0.50000000 0.25000000 1.0
O O11 1 0.50000000 0.50000000 0.50000000 1.0
F F12 1 0.00000000 0.00000000 0.74585500 1.0
F F13 1 0.00000000 0.50000000 0.99585500 1.0
F F14 1 0.50000000 0.50000000 0.75414500 1.0
F F15 1 0.00000000 0.50000000 0.50414500 1.0
F F16 1 0.50000000 0.50000000 0.24585500 1.0
F F17 1 0.50000000 0.00000000 0.49585500 1.0
F F18 1 0.00000000 0.00000000 0.25414500 1.0
F F19 1 0.50000000 0.00000000 0.00414500 1.0
|
[
[
4.330835694198829,
0.6219606534930833,
-0.8860001786171139
],
[
1.7683770965306185,
0.6219606534930833,
0.3681967019596413
],
[
3.7169682873166723,
3.109803267465417,
1.1045901059517171
],
[
4.330835694198828,
0.6219606534930828,
2.3587869863828854
],
[
3.536754193061237,
1.2439213069861665,
0.7363934039192827
],
[
0,
0,
0
],
[
0.9904494163646431,
1.2645455222559974,
2.0235942714129815
],
[
-0.5977135859105402,
2.5084668292421646,
-1.2211928935142253
],
[
2.9067329652074645,
3.7111397056886695,
-0.5508074634288315
],
[
1.3185699629322807,
4.955061012674837,
2.6939797016439626
]
] |
[
[
5.12491719533642,
0,
-2.50839376115351
],
[
-1.227734813764313,
4.975685227944667,
-2.508393760862338
],
[
0,
0,
6.48957433
]
] |
[
29,
29,
29,
29,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.434473
| 0
| 0.030409
| 141
| 141
|
[
"Cu",
"O",
"F"
] |
mp-10221
|
mp-10221
|
Pr3(NiGe)4
|
# generated using pymatgen
data_Pr3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.43298043
_cell_length_b 12.43298043
_cell_length_c 12.43298043
_cell_angle_alpha 160.77218611
_cell_angle_beta 160.60804280
_cell_angle_gamma 27.44099477
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(NiGe)4
_chemical_formula_sum 'Pr3 Ni4 Ge4'
_cell_volume 210.06041151
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Pr Pr1 1 0.85148200 0.35148200 0.50000000 1
Pr Pr2 1 0.14851800 0.64851800 0.50000000 1
Ni Ni3 1 0.54973200 0.54973200 0.00000000 1
Ni Ni4 1 0.45026800 0.45026800 0.00000000 1
Ni Ni5 1 0.69915500 0.19915500 0.50000000 1
Ni Ni6 1 0.30084500 0.80084500 0.50000000 1
Ge Ge7 1 0.24996500 0.24996500 0.00000000 1
Ge Ge8 1 0.59966200 0.09966200 0.50000000 1
Ge Ge9 1 0.40033800 0.90033800 0.50000000 1
Ge Ge10 1 0.75003500 0.75003500 0.00000000 1
|
# generated using pymatgen
data_Pr3(NiGe)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15281600
_cell_length_b 4.18793000
_cell_length_c 24.15639400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3(NiGe)4
_chemical_formula_sum 'Pr6 Ni8 Ge8'
_cell_volume 420.12082299
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.14851800 1.0
Pr Pr2 1 0.00000000 0.50000000 0.35148200 1.0
Pr Pr3 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr4 1 0.00000000 0.50000000 0.64851800 1.0
Pr Pr5 1 0.50000000 0.00000000 0.85148200 1.0
Ni Ni6 1 0.00000000 0.00000000 0.45026800 1.0
Ni Ni7 1 0.50000000 0.50000000 0.04973200 1.0
Ni Ni8 1 0.50000000 0.00000000 0.30084500 1.0
Ni Ni9 1 0.00000000 0.50000000 0.19915500 1.0
Ni Ni10 1 0.50000000 0.50000000 0.95026800 1.0
Ni Ni11 1 0.00000000 0.00000000 0.54973200 1.0
Ni Ni12 1 0.00000000 0.50000000 0.80084500 1.0
Ni Ni13 1 0.50000000 0.00000000 0.69915500 1.0
Ge Ge14 1 0.50000000 0.50000000 0.25003500 1.0
Ge Ge15 1 0.50000000 0.00000000 0.40033800 1.0
Ge Ge16 1 0.00000000 0.50000000 0.09966200 1.0
Ge Ge17 1 0.00000000 0.00000000 0.24996500 1.0
Ge Ge18 1 0.00000000 0.00000000 0.75003500 1.0
Ge Ge19 1 0.00000000 0.50000000 0.90033800 1.0
Ge Ge20 1 0.50000000 0.00000000 0.59966200 1.0
Ge Ge21 1 0.50000000 0.50000000 0.74996500 1.0
|
[
[
0,
0,
0
],
[
2.6376076457847,
0.6128413179605532,
3.138506178882627
],
[
1.3374101723186815,
3.5135360771063953,
7.895588496803463
],
[
1.7898233229217733,
1.857975696922005,
10.566472973687064
],
[
2.1851944951816082,
2.268401698144944,
0.46762170199902536
],
[
3.2431101849629336,
1.2414000074189167,
6.7131753285064715
],
[
0.7319076331404484,
2.884977387648033,
4.320919347179618
],
[
2.9814024892011703,
3.094927469509039,
5.168147246893268
],
[
3.638596632739494,
1.6519456735863116,
9.047985031996499
],
[
0.3364211853638883,
2.474431721480636,
1.986109643689592
],
[
0.9936153289022119,
1.0314499255579097,
5.865947428792824
]
] |
[
[
4.094491898951244,
0,
-0.693553763327319
],
[
-0.11947408084786132,
4.126377395066949,
-0.7053319909865889
],
[
0,
0,
12.432980429999999
]
] |
[
59,
59,
59,
28,
28,
28,
28,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.641646
| 0
| 0.057535
| 71
| 71
|
[
"Ge",
"Ni",
"Pr"
] |
mp-517
|
mp-517
|
TaSi2
|
# generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80602994
_cell_length_b 4.80602994
_cell_length_c 6.60370000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999915
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi2
_chemical_formula_sum 'Ta3 Si6'
_cell_volume 132.09637947
_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
Ta Ta0 1 0.00000000 0.50000000 0.16666700 1
Ta Ta1 1 0.50000000 0.50000000 0.83333300 1
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1
Si Si3 1 0.84088200 0.68176500 0.50000000 1
Si Si4 1 0.15911800 0.84088200 0.83333300 1
Si Si5 1 0.68176500 0.84088200 0.16666700 1
Si Si6 1 0.15911800 0.31823500 0.50000000 1
Si Si7 1 0.84088200 0.15911800 0.83333300 1
Si Si8 1 0.31823500 0.15911800 0.16666700 1
|
# generated using pymatgen
data_TaSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80602994
_cell_length_b 4.80602994
_cell_length_c 6.60370000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaSi2
_chemical_formula_sum 'Ta3 Si6'
_cell_volume 132.09637843
_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
Ta Ta0 1 0.00000000 0.50000000 0.16666667 1.0
Ta Ta1 1 0.50000000 0.50000000 0.83333333 1.0
Ta Ta2 1 0.50000000 0.00000000 0.50000000 1.0
Si Si3 1 0.84088250 0.68176500 0.50000000 1.0
Si Si4 1 0.15911750 0.84088250 0.83333333 1.0
Si Si5 1 0.68176500 0.84088250 0.16666667 1.0
Si Si6 1 0.15911750 0.31823500 0.50000000 1.0
Si Si7 1 0.84088250 0.15911750 0.83333333 1.0
Si Si8 1 0.31823500 0.15911750 0.16666667 1.0
|
[
[
-1.2015075004366618,
2.081072000781939,
5.5030811321
],
[
2.4030150008733253,
2.2328470090074977e-16,
1.1006188679
],
[
1.2015075004366629,
2.08107200078194,
3.301850000000001
],
[
-1.2559285811614398,
3.4998761344670397,
3.3018500000000004
],
[
2.4030150008733258,
2.8375999430821963,
1.1006188679000006
],
[
1.1470864197118846,
0.6622678670968402,
5.5030811321
],
[
3.658943582034766,
0.6622678670968396,
3.3018500000000013
],
[
-2.6977508158258545e-16,
1.3245440584816834,
1.1006188678999995
],
[
1.255928581161442,
3.4998761344670397,
5.503081132100001
]
] |
[
[
4.806030001746651,
0,
1.3614374959079418e-15
],
[
-2.4030150008733244,
4.162144001563879,
2.942844591313673e-16
],
[
0,
0,
6.6037
]
] |
[
73,
73,
73,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.430075
| 0
| 0
| 180
| 180
|
[
"Ta",
"Si"
] |
mp-1186074
|
mp-1186074
|
Na3Pd
|
# generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11349926
_cell_length_b 5.11349926
_cell_length_c 5.11349926
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Pd
_chemical_formula_sum 'Na3 Pd1'
_cell_volume 94.54522367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
Na Na1 1 0.75000000 0.75000000 0.75000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Pd Pd3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Na3Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23158000
_cell_length_b 7.23158000
_cell_length_c 7.23158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Pd
_chemical_formula_sum 'Na12 Pd4'
_cell_volume 378.18089543
_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 0.75000000 0.25000000 0.75000000 1.0
Na Na1 1 0.75000000 0.25000000 0.25000000 1.0
Na Na2 1 0.00000000 0.50000000 0.00000000 1.0
Na Na3 1 0.75000000 0.75000000 0.25000000 1.0
Na Na4 1 0.75000000 0.75000000 0.75000000 1.0
Na Na5 1 0.00000000 0.00000000 0.50000000 1.0
Na Na6 1 0.25000000 0.25000000 0.25000000 1.0
Na Na7 1 0.25000000 0.25000000 0.75000000 1.0
Na Na8 1 0.50000000 0.50000000 0.50000000 1.0
Na Na9 1 0.25000000 0.75000000 0.75000000 1.0
Na Na10 1 0.25000000 0.75000000 0.25000000 1.0
Na Na11 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
|
[
[
4.428420261392929,
3.131365996774843,
7.67024889
],
[
1.476140087130976,
1.0437886655916147,
2.5567496299999988
],
[
2.952280174261953,
2.0875773311832284,
5.113499259999999
],
[
0,
0,
0
]
] |
[
[
4.428420261392929,
0,
2.5567496299999997
],
[
1.476140087130975,
4.175154662366457,
2.55674963
],
[
0,
0,
5.113499259999999
]
] |
[
11,
11,
11,
46
] |
[
1,
1,
1
] | -0.022183
| 0
| 0
| 225
| 225
|
[
"Na",
"Pd"
] |
mp-1213815
|
mp-1213815
|
Ce3TiSb5
|
# generated using pymatgen
data_Ce3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33240542
_cell_length_b 9.33240542
_cell_length_c 6.23461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999586
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3TiSb5
_chemical_formula_sum 'Ce6 Ti2 Sb10'
_cell_volume 470.24879673
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61817300 0.00000000 0.25000000 1
Ce Ce1 1 0.38182700 0.00000000 0.75000000 1
Ce Ce2 1 0.00000000 0.61817300 0.25000000 1
Ce Ce3 1 0.00000000 0.38182700 0.75000000 1
Ce Ce4 1 0.38182700 0.38182700 0.25000000 1
Ce Ce5 1 0.61817300 0.61817300 0.75000000 1
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1
Ti Ti7 1 0.00000000 0.00000000 0.50000000 1
Sb Sb8 1 0.25779800 0.00000000 0.25000000 1
Sb Sb9 1 0.74220200 0.00000000 0.75000000 1
Sb Sb10 1 0.00000000 0.25779800 0.25000000 1
Sb Sb11 1 0.00000000 0.74220200 0.75000000 1
Sb Sb12 1 0.74220200 0.74220200 0.25000000 1
Sb Sb13 1 0.25779800 0.25779800 0.75000000 1
Sb Sb14 1 0.33333300 0.66666700 0.00000000 1
Sb Sb15 1 0.66666700 0.33333300 0.00000000 1
Sb Sb16 1 0.66666700 0.33333300 0.50000000 1
Sb Sb17 1 0.33333300 0.66666700 0.50000000 1
|
# generated using pymatgen
data_Ce3TiSb5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33240542
_cell_length_b 9.33240542
_cell_length_c 6.23461800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3TiSb5
_chemical_formula_sum 'Ce6 Ti2 Sb10'
_cell_volume 470.24877752
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61817300 0.00000000 0.25000000 1.0
Ce Ce1 1 0.38182700 0.00000000 0.75000000 1.0
Ce Ce2 1 0.00000000 0.61817300 0.25000000 1.0
Ce Ce3 1 0.00000000 0.38182700 0.75000000 1.0
Ce Ce4 1 0.38182700 0.38182700 0.25000000 1.0
Ce Ce5 1 0.61817300 0.61817300 0.75000000 1.0
Ti Ti6 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb8 1 0.25779800 0.00000000 0.25000000 1.0
Sb Sb9 1 0.74220200 0.00000000 0.75000000 1.0
Sb Sb10 1 0.00000000 0.25779800 0.25000000 1.0
Sb Sb11 1 0.00000000 0.74220200 0.75000000 1.0
Sb Sb12 1 0.74220200 0.74220200 0.25000000 1.0
Sb Sb13 1 0.25779800 0.25779800 0.75000000 1.0
Sb Sb14 1 0.33333333 0.66666667 0.00000000 1.0
Sb Sb15 1 0.66666667 0.33333333 0.00000000 1.0
Sb Sb16 1 0.66666667 0.33333333 0.50000000 1.0
Sb Sb17 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.675963500000001,
3.0859641911643574,
1.7816819591697979
],
[
1.5586545000000027,
4.996136318135292,
2.8845201668448572
],
[
4.6759635,
2.9898687927806774e-17,
5.76904105569766
],
[
1.5586545000000007,
1.4850842875772429e-16,
3.5633643643023407
],
[
4.675963500000002,
4.996136318135292,
6.4478845311471975
],
[
1.5586545000000012,
3.0859641911643583,
7.550723014867457
],
[
0,
0,
0
],
[
3.117309,
0,
1.9088012444016182e-16
],
[
4.675963500000003,
5.998551162203221,
3.46326455033233
],
[
1.558654500000001,
2.0835493470964304,
1.2029375756823257
],
[
4.6759635,
2.2331724336626103e-16,
2.4058754524651604
],
[
1.5586545000000032,
8.082100509299652,
2.260326673549496
],
[
4.675963500000001,
2.0835493470964304,
8.129467543217167
],
[
1.5586545000000023,
5.998551162203221,
5.86914000279749
],
[
6.234618000000002,
5.388067006199768,
-3.893235637084958e-7
],
[
1.0314292343828733e-15,
2.694033503099883,
4.666202515338218
],
[
3.117309000000001,
2.694033503099883,
4.666202515338218
],
[
3.1173090000000023,
5.388067006199768,
-3.893235637084958e-7
]
] |
[
[
6.234618,
0,
3.8176024888032364e-16
],
[
3.0942877031486204e-15,
8.082100509299652,
-4.666203293985345
],
[
0,
0,
9.33240542
]
] |
[
58,
58,
58,
58,
58,
58,
22,
22,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -1.012239
| 0
| 0
| 193
| 193
|
[
"Ce",
"Sb",
"Ti"
] |
mp-1217894
|
mp-1217894
|
TaRe
|
# generated using pymatgen
data_TaRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.80338206
_cell_length_b 2.80338206
_cell_length_c 4.46767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.42693730
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRe
_chemical_formula_sum 'Ta1 Re1'
_cell_volume 32.90334475
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.50000000 0.50000000 1
Re Re1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_TaRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19877400
_cell_length_b 4.60474199
_cell_length_c 4.46767100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRe
_chemical_formula_sum 'Ta2 Re2'
_cell_volume 65.80668930
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.50000000 0.50000000 1.0
Re Re2 1 0.00000000 0.00000000 0.00000000 1.0
Re Re3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0.912483105553319,
1.3135499039781593,
2.2338355
],
[
0,
0,
0
]
] |
[
[
2.80338206,
0,
1.7165764332830567e-16
],
[
-0.9784158488933621,
2.6270998079563186,
1.7165764332830567e-16
],
[
0,
0,
4.467671
]
] |
[
73,
75
] |
[
1,
1,
1
] | -0.199886
| 0
| 0
| 65
| 65
|
[
"Re",
"Ta"
] |
mp-759097
|
mp-759097
|
VF3
|
# generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14574400
_cell_length_b 5.40239500
_cell_length_c 7.49533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3
_chemical_formula_sum 'V4 F12'
_cell_volume 208.36529510
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.00000000 1
V V1 1 0.00000000 0.50000000 0.50000000 1
V V2 1 0.50000000 0.00000000 0.00000000 1
V V3 1 0.50000000 0.00000000 0.50000000 1
F F4 1 0.12102700 0.52826700 0.75000000 1
F F5 1 0.68315200 0.68955800 0.55967900 1
F F6 1 0.68315200 0.68955800 0.94032100 1
F F7 1 0.18315200 0.81044200 0.05967900 1
F F8 1 0.18315200 0.81044200 0.44032100 1
F F9 1 0.62102700 0.97173300 0.25000000 1
F F10 1 0.37897300 0.02826700 0.75000000 1
F F11 1 0.81684800 0.18955800 0.94032100 1
F F12 1 0.81684800 0.18955800 0.55967900 1
F F13 1 0.31684800 0.31044200 0.05967900 1
F F14 1 0.31684800 0.31044200 0.44032100 1
F F15 1 0.87897300 0.47173300 0.25000000 1
|
# generated using pymatgen
data_VF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14574400
_cell_length_b 5.40239500
_cell_length_c 7.49533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural VF3
_chemical_formula_sum 'V4 F12'
_cell_volume 208.36529510
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.00000000 1.0
V V1 1 0.00000000 0.50000000 0.50000000 1.0
V V2 1 0.50000000 0.00000000 0.00000000 1.0
V V3 1 0.50000000 0.00000000 0.50000000 1.0
F F4 1 0.12102700 0.52826700 0.75000000 1.0
F F5 1 0.68315200 0.68955800 0.55967900 1.0
F F6 1 0.68315200 0.68955800 0.94032100 1.0
F F7 1 0.18315200 0.81044200 0.05967900 1.0
F F8 1 0.18315200 0.81044200 0.44032100 1.0
F F9 1 0.62102700 0.97173300 0.25000000 1.0
F F10 1 0.37897300 0.02826700 0.75000000 1.0
F F11 1 0.81684800 0.18955800 0.94032100 1.0
F F12 1 0.81684800 0.18955800 0.55967900 1.0
F F13 1 0.31684800 0.31044200 0.05967900 1.0
F F14 1 0.31684800 0.31044200 0.44032100 1.0
F F15 1 0.87897300 0.47173300 0.25000000 1.0
|
[
[
-1.6540064361199164e-16,
2.7011975,
1.6540064361199164e-16
],
[
-1.6540064361199164e-16,
2.7011975,
3.747666
],
[
2.572872,
0,
1.5754297297079243e-16
],
[
2.572872,
0,
3.747666
],
[
0.6227739590879997,
2.8539069994650004,
5.621499
],
[
3.515325305087999,
3.72526469141,
4.194979918428001
],
[
3.515325305087999,
3.72526469141,
7.048018081572001
],
[
0.9424533050879997,
4.37832780859,
0.4473139184280004
],
[
0.9424533050879997,
4.37832780859,
3.3003520815720004
],
[
3.1956459590879995,
5.249685500535,
1.8738330000000005
],
[
1.950098040912,
0.152709499465,
5.621499
],
[
4.203290694912,
1.0240671914100001,
7.048018081572001
],
[
4.203290694912,
1.0240671914100001,
4.194979918428001
],
[
1.630418694912,
1.67713030859,
0.4473139184280002
],
[
1.630418694912,
1.67713030859,
3.3003520815720004
],
[
4.522970040912,
2.5484880005350004,
1.8738330000000005
]
] |
[
[
5.145744,
0,
3.1508594594158487e-16
],
[
-3.3080128722398327e-16,
5.402395,
3.3080128722398327e-16
],
[
0,
0,
7.495332
]
] |
[
23,
23,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.212619
| 1.6888
| 0.009434
| 62
| 62
|
[
"F",
"V"
] |
mp-541754
|
mp-541754
|
TiCu2Te3
|
# generated using pymatgen
data_TiCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.17754116
_cell_length_b 10.17754116
_cell_length_c 7.16149145
_cell_angle_alpha 83.61493394
_cell_angle_beta 83.61493394
_cell_angle_gamma 22.70983489
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu2Te3
_chemical_formula_sum 'Ti2 Cu4 Te6'
_cell_volume 284.53580703
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64574300 0.64574300 0.43857300 1
Ti Ti1 1 0.35425700 0.35425700 0.56142700 1
Cu Cu2 1 0.71335200 0.71335200 0.07252200 1
Cu Cu3 1 0.28664800 0.28664800 0.92747800 1
Cu Cu4 1 0.04513300 0.04513300 0.34664500 1
Cu Cu5 1 0.95486700 0.95486700 0.65335500 1
Te Te6 1 0.75235500 0.75235500 0.70805900 1
Te Te7 1 0.24764500 0.24764500 0.29194100 1
Te Te8 1 0.58209300 0.58209300 0.13123400 1
Te Te9 1 0.41790700 0.41790700 0.86876600 1
Te Te10 1 0.91235200 0.91235200 0.32845000 1
Te Te11 1 0.08764800 0.08764800 0.67155000 1
|
# generated using pymatgen
data_TiCu2Te3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.95665999
_cell_length_b 4.00763000
_cell_length_c 7.16149145
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.51308638
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiCu2Te3
_chemical_formula_sum 'Ti4 Cu8 Te12'
_cell_volume 569.07161346
_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 0.85425700 0.50000000 0.43857300 1.0
Ti Ti1 1 0.64574300 0.00000000 0.56142700 1.0
Ti Ti2 1 0.35425700 0.00000000 0.43857300 1.0
Ti Ti3 1 0.14574300 0.50000000 0.56142700 1.0
Cu Cu4 1 0.78664800 0.50000000 0.07252200 1.0
Cu Cu5 1 0.71335200 0.00000000 0.92747800 1.0
Cu Cu6 1 0.95486700 0.00000000 0.34664500 1.0
Cu Cu7 1 0.54513300 0.50000000 0.65335500 1.0
Cu Cu8 1 0.28664800 0.00000000 0.07252200 1.0
Cu Cu9 1 0.21335200 0.50000000 0.92747800 1.0
Cu Cu10 1 0.45486700 0.50000000 0.34664500 1.0
Cu Cu11 1 0.04513300 0.00000000 0.65335500 1.0
Te Te12 1 0.74764500 0.50000000 0.70805900 1.0
Te Te13 1 0.75235500 0.00000000 0.29194100 1.0
Te Te14 1 0.91790700 0.50000000 0.13123400 1.0
Te Te15 1 0.58209300 0.00000000 0.86876600 1.0
Te Te16 1 0.58764800 0.50000000 0.32845000 1.0
Te Te17 1 0.91235200 0.00000000 0.67155000 1.0
Te Te18 1 0.24764500 0.00000000 0.70805900 1.0
Te Te19 1 0.25235500 0.50000000 0.29194100 1.0
Te Te20 1 0.41790700 0.00000000 0.13123400 1.0
Te Te21 1 0.08209300 0.50000000 0.86876600 1.0
Te Te22 1 0.08764800 0.00000000 0.32845000 1.0
Te Te23 1 0.41235200 0.50000000 0.67155000 1.0
|
[
[
1.3217980383394412,
3.1205657476866344,
6.582113129955609
],
[
2.4474520177570294,
3.9947052509535794,
2.0099531422709713
],
[
1.1146944841275201,
0.5160136833633855,
5.550806543095102
],
[
2.65455557196895,
6.599257315276828,
3.041259729131476
],
[
3.6964091953620923,
2.4664731153236366,
8.229343093699743
],
[
0.07284086073437805,
4.648797883316577,
0.3627231785268343
],
[
0.859799074690444,
5.038031668026191,
4.281512465968976
],
[
2.9094509814060263,
2.077239330614023,
4.310553806257604
],
[
1.6210453671450877,
0.9337654742355496,
8.072264964732328
],
[
2.148204688951383,
6.181505524404663,
0.5198013074942529
],
[
0.2918542773851906,
2.3370107595033778,
1.4533369058590275
],
[
3.477395778711279,
4.778260239136835,
7.138729366367554
]
] |
[
[
3.929186234083166,
0,
-0.789046094155555
],
[
-0.1599361779866954,
7.115270998640214,
-0.7964287936178653
],
[
0,
0,
10.17754116
]
] |
[
22,
22,
29,
29,
29,
29,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.607936
| 0
| 0
| 12
| 12
|
[
"Ti",
"Cu",
"Te"
] |
mp-1516766
|
mp-1516766
|
KBaPrBiO6
|
# generated using pymatgen
data_KBaPrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31668213
_cell_length_b 6.31668213
_cell_length_c 6.31668213
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaPrBiO6
_chemical_formula_sum 'K1 Ba1 Pr1 Bi1 O6'
_cell_volume 178.21820730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76184675 0.23815325 0.23815325 1
O O5 1 0.23815325 0.76184675 0.76184675 1
O O6 1 0.76184675 0.23815325 0.76184675 1
O O7 1 0.23815325 0.76184675 0.23815325 1
O O8 1 0.76184675 0.76184675 0.23815325 1
O O9 1 0.23815325 0.23815325 0.76184675 1
|
# generated using pymatgen
data_KBaPrBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93313754
_cell_length_b 8.93313754
_cell_length_c 8.93313754
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KBaPrBiO6
_chemical_formula_sum 'K4 Ba4 Pr4 Bi4 O24'
_cell_volume 712.87282859
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.75000000 0.75000000 1.0
K K2 1 0.25000000 0.25000000 0.75000000 1.0
K K3 1 0.25000000 0.75000000 0.25000000 1.0
Ba Ba4 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba5 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr8 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr9 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr10 1 0.50000000 0.00000000 0.00000000 1.0
Pr Pr11 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.00000000 0.23815325 1.0
O O17 1 0.00000000 0.00000000 0.76184675 1.0
O O18 1 0.00000000 0.73815325 0.50000000 1.0
O O19 1 0.00000000 0.26184675 0.50000000 1.0
O O20 1 0.76184675 0.00000000 0.00000000 1.0
O O21 1 0.73815325 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.73815325 1.0
O O23 1 0.00000000 0.50000000 0.26184675 1.0
O O24 1 0.00000000 0.23815325 0.00000000 1.0
O O25 1 0.00000000 0.76184675 0.00000000 1.0
O O26 1 0.76184675 0.50000000 0.50000000 1.0
O O27 1 0.73815325 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.73815325 1.0
O O29 1 0.50000000 0.00000000 0.26184675 1.0
O O30 1 0.50000000 0.73815325 0.00000000 1.0
O O31 1 0.50000000 0.26184675 0.00000000 1.0
O O32 1 0.26184675 0.00000000 0.50000000 1.0
O O33 1 0.23815325 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.23815325 1.0
O O35 1 0.50000000 0.50000000 0.76184675 1.0
O O36 1 0.50000000 0.23815325 0.50000000 1.0
O O37 1 0.50000000 0.76184675 0.50000000 1.0
O O38 1 0.26184675 0.50000000 0.00000000 1.0
O O39 1 0.23815325 0.50000000 0.50000000 1.0
|
[
[
5.4704071922112,
3.8681620214641987,
9.475023195
],
[
1.8234690640703999,
1.289387340488067,
3.1583410650000014
],
[
3.6469381281407998,
2.578774680976133,
6.31668213
],
[
0,
0,
0
],
[
2.691999231836047,
3.9292622193679074,
4.6626794434764225
],
[
4.601877024445551,
1.2282871425843587,
7.970684816523577
],
[
4.601877024445551,
1.2282871425843587,
4.6626794434764225
],
[
2.691999231836047,
3.9292622193679074,
7.970684816523577
],
[
5.556815920750303,
3.929262219367908,
6.316682130000001
],
[
1.7370603355312961,
1.2282871425843582,
6.31668213
]
] |
[
[
5.4704071922112,
0,
3.1583410649999997
],
[
1.8234690640703992,
5.157549361952265,
3.1583410650000006
],
[
0,
0,
6.31668213
]
] |
[
19,
56,
59,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.317666
| 0
| 0.060034
| 216
| 216
|
[
"Ba",
"Bi",
"K",
"O",
"Pr"
] |
mp-1218359
|
mp-1218359
|
SrAl3Ag
|
# generated using pymatgen
data_SrAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36123100
_cell_length_b 4.36123100
_cell_length_c 6.57168901
_cell_angle_alpha 70.62074696
_cell_angle_beta 70.62074696
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl3Ag
_chemical_formula_sum 'Sr1 Al3 Ag1'
_cell_volume 110.37848957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99554300 0.99554300 0.00891300 1
Al Al1 1 0.75080700 0.25080700 0.49838600 1
Al Al2 1 0.25080700 0.75080700 0.49838600 1
Al Al3 1 0.38742100 0.38742100 0.22515700 1
Ag Ag4 1 0.61542100 0.61542100 0.76915800 1
|
# generated using pymatgen
data_SrAl3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.36123100
_cell_length_b 4.36123100
_cell_length_c 11.60636599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl3Ag
_chemical_formula_sum 'Sr2 Al6 Ag2'
_cell_volume 220.75697903
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00445700 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50445700 1.0
Al Al2 1 0.00000000 0.50000000 0.24919350 1.0
Al Al3 1 0.50000000 0.00000000 0.24919350 1.0
Al Al4 1 0.50000000 0.50000000 0.11257900 1.0
Al Al5 1 0.50000000 0.00000000 0.74919350 1.0
Al Al6 1 0.00000000 0.50000000 0.74919350 1.0
Al Al7 1 0.00000000 0.00000000 0.61257900 1.0
Ag Ag8 1 0.00000000 0.00000000 0.38457950 1.0
Ag Ag9 1 0.50000000 0.50000000 0.88457950 1.0
|
[
[
3.589037416067454,
4.0643323596540455,
3.6317301734494727
],
[
2.96125389356957,
1.0239256186846104,
1.8469738173584824
],
[
0.6496706293379138,
3.0651876621774377,
1.846973484897184
],
[
1.3966932168853892,
1.5816596468281556,
3.97071960590695
],
[
2.2186578670148847,
2.512471056136798,
-0.2641812909281168
]
] |
[
[
4.114136205238613,
0,
-1.4471417069885821
],
[
-0.5090303232246995,
4.082524086985654,
-1.447142371911179
],
[
0,
0,
6.5716893424613065
]
] |
[
38,
13,
13,
13,
47
] |
[
1,
1,
1
] | -0.280752
| 0
| 0
| 107
| 107
|
[
"Ag",
"Al",
"Sr"
] |
mp-1188469
|
mp-1188469
|
La5Ge3
|
# generated using pymatgen
data_La5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07861146
_cell_length_b 9.07861146
_cell_length_c 6.88558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999607
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Ge3
_chemical_formula_sum 'La10 Ge6'
_cell_volume 491.48495313
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
La La1 1 0.33333300 0.66666700 0.00000000 1
La La2 1 0.33333300 0.66666700 0.50000000 1
La La3 1 0.66666700 0.33333300 0.50000000 1
La La4 1 0.75129700 0.75129700 0.75000000 1
La La5 1 0.24870300 0.00000000 0.75000000 1
La La6 1 0.00000000 0.24870300 0.75000000 1
La La7 1 0.24870300 0.24870300 0.25000000 1
La La8 1 0.75129700 0.00000000 0.25000000 1
La La9 1 0.00000000 0.75129700 0.25000000 1
Ge Ge10 1 0.39058800 0.39058800 0.75000000 1
Ge Ge11 1 0.60941200 0.00000000 0.75000000 1
Ge Ge12 1 0.00000000 0.60941200 0.75000000 1
Ge Ge13 1 0.60941200 0.60941200 0.25000000 1
Ge Ge14 1 0.39058800 0.00000000 0.25000000 1
Ge Ge15 1 0.00000000 0.39058800 0.25000000 1
|
# generated using pymatgen
data_La5Ge3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.07861146
_cell_length_b 9.07861146
_cell_length_c 6.88558300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Ge3
_chemical_formula_sum 'La10 Ge6'
_cell_volume 491.48493361
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
La La1 1 0.33333333 0.66666667 0.00000000 1.0
La La2 1 0.33333333 0.66666667 0.50000000 1.0
La La3 1 0.66666667 0.33333333 0.50000000 1.0
La La4 1 0.75129700 0.75129700 0.75000000 1.0
La La5 1 0.24870300 0.00000000 0.75000000 1.0
La La6 1 0.00000000 0.24870300 0.75000000 1.0
La La7 1 0.24870300 0.24870300 0.25000000 1.0
La La8 1 0.75129700 0.00000000 0.25000000 1.0
La La9 1 0.00000000 0.75129700 0.25000000 1.0
Ge Ge10 1 0.39058800 0.39058800 0.75000000 1.0
Ge Ge11 1 0.60941200 0.00000000 0.75000000 1.0
Ge Ge12 1 0.00000000 0.60941200 0.75000000 1.0
Ge Ge13 1 0.60941200 0.60941200 0.25000000 1.0
Ge Ge14 1 0.39058800 0.00000000 0.25000000 1.0
Ge Ge15 1 0.00000000 0.39058800 0.25000000 1.0
|
[
[
6.8855830000000005,
2.6207694889353426,
4.5393055502376525
],
[
2.006759206488127e-15,
5.241538977870687,
-3.5952469847663966e-7
],
[
3.442791500000002,
5.241538977870687,
-3.5952469847663966e-7
],
[
3.4427915000000007,
2.6207694889353426,
4.539305550237652
],
[
1.7213957500000006,
1.95537970262006,
7.949672372909503
],
[
1.7213957500000021,
5.906928764185969,
3.4103663718670694
],
[
1.72139575,
3.2654948162082916e-16,
2.25787790593638
],
[
5.164187250000002,
5.906928764185969,
-3.4103671821965498
],
[
5.16418725,
1.9553797026200581,
1.1289388188458847
],
[
5.1641872499999995,
1.0478605493810094e-15,
6.82073355406362
],
[
1.721395750000001,
4.791385127373196,
6.312303747821241
],
[
1.7213957500000003,
3.0709233394328326,
1.7729981358301925
],
[
1.7213957499999992,
8.080421193513464e-16,
5.532614767061519
],
[
5.16418725,
3.0709233394328335,
-1.772998557108289
],
[
5.164187250000001,
4.7913851273731956,
2.766307054882763
],
[
5.1641872499999995,
5.721004337226531e-16,
3.545996692938479
]
] |
[
[
6.885583,
0,
4.2162035906067144e-16
],
[
3.01013880973219e-15,
7.862308466806029,
-4.539306269287047
],
[
0,
0,
9.07861146
]
] |
[
57,
57,
57,
57,
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.695436
| 0
| 0
| 193
| 193
|
[
"Ge",
"La"
] |
mp-1220258
|
mp-1220258
|
NdGa2Ni3
|
# generated using pymatgen
data_NdGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89245617
_cell_length_b 8.89245617
_cell_length_c 4.14963100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000130
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGa2Ni3
_chemical_formula_sum 'Nd3 Ga6 Ni9'
_cell_volume 284.17349749
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333300 0.66666700 0.50000000 1
Nd Nd1 1 0.66666700 0.33333300 0.50000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Ga Ga3 1 0.48405800 0.00000000 0.00000000 1
Ga Ga4 1 0.00000000 0.48405800 0.00000000 1
Ga Ga5 1 0.51594200 0.51594200 0.00000000 1
Ga Ga6 1 0.72663400 0.00000000 0.50000000 1
Ga Ga7 1 0.00000000 0.72663400 0.50000000 1
Ga Ga8 1 0.27336600 0.27336600 0.50000000 1
Ni Ni9 1 0.19483200 0.36974700 0.00000000 1
Ni Ni10 1 0.63025300 0.82508500 0.00000000 1
Ni Ni11 1 0.17491500 0.80516800 0.00000000 1
Ni Ni12 1 0.82508500 0.63025300 0.00000000 1
Ni Ni13 1 0.80516800 0.17491500 0.00000000 1
Ni Ni14 1 0.36974700 0.19483200 0.00000000 1
Ni Ni15 1 0.29233900 0.00000000 0.50000000 1
Ni Ni16 1 0.00000000 0.29233900 0.50000000 1
Ni Ni17 1 0.70766100 0.70766100 0.50000000 1
|
# generated using pymatgen
data_NdGa2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89245617
_cell_length_b 8.89245617
_cell_length_c 4.14963100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdGa2Ni3
_chemical_formula_sum 'Nd3 Ga6 Ni9'
_cell_volume 284.17350091
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.33333333 0.66666667 0.50000000 1.0
Nd Nd1 1 0.66666667 0.33333333 0.50000000 1.0
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.48405800 0.00000000 0.00000000 1.0
Ga Ga4 1 0.00000000 0.48405800 0.00000000 1.0
Ga Ga5 1 0.51594200 0.51594200 0.00000000 1.0
Ga Ga6 1 0.72663400 0.00000000 0.50000000 1.0
Ga Ga7 1 0.00000000 0.72663400 0.50000000 1.0
Ga Ga8 1 0.27336600 0.27336600 0.50000000 1.0
Ni Ni9 1 0.19483200 0.36974700 0.00000000 1.0
Ni Ni10 1 0.63025300 0.82508500 0.00000000 1.0
Ni Ni11 1 0.17491500 0.80516800 0.00000000 1.0
Ni Ni12 1 0.82508500 0.63025300 0.00000000 1.0
Ni Ni13 1 0.80516800 0.17491500 0.00000000 1.0
Ni Ni14 1 0.36974700 0.19483200 0.00000000 1.0
Ni Ni15 1 0.29233900 0.00000000 0.50000000 1.0
Ni Ni16 1 0.00000000 0.29233900 0.50000000 1.0
Ni Ni17 1 0.70766100 0.70766100 0.50000000 1.0
|
[
[
2.074815500000002,
5.134061896251973,
1.1648816980985692e-7
],
[
2.074815500000001,
2.567030948125986,
4.446228143244086
],
[
0,
0,
0
],
[
1.5212118032487465e-15,
3.9733172443140523,
2.29399590078278
],
[
2.9484163011515766e-15,
7.70109284437796,
-0.14176336152988656
],
[
1.4272044979028296e-15,
3.7277756000639055,
-2.1522321897883834
],
[
2.074815500000001,
2.1052169464962236,
1.2154476344499694
],
[
2.0748155,
2.6654389963403665e-16,
6.461560996631781
],
[
2.0748155000000024,
5.595875897881735,
-3.230780371349493
],
[
2.3739704563656126e-15,
6.200673523322113,
-2.0245364630789107
],
[
1.0901680821018921e-15,
2.847455975930217,
0.08855558937567347
],
[
4.149631000000003,
6.35405618950359,
1.9359812231677473
],
[
5.157222373159281e-16,
1.3470366548743702,
6.382209194562081
],
[
5.744458447859638e-16,
1.5004193210558459,
2.4216915152757066
],
[
1.8582482190496846e-15,
4.853636868447742,
4.534783719894473
],
[
2.0748155000000024,
5.44976306334535,
3.146422336510388
],
[
2.0748155,
5.2924468450529754e-18,
2.5996117442816304
],
[
2.074815500000001,
2.2513297810326076,
-1.2998058210597603
]
] |
[
[
4.149631,
0,
2.5409161608963154e-16
],
[
2.9484163011515766e-15,
7.70109284437796,
-4.446227910267747
],
[
0,
0,
8.89245617
]
] |
[
60,
60,
60,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.519521
| 0
| 0
| 189
| 189
|
[
"Ga",
"Nd",
"Ni"
] |
mp-1215784
|
mp-1215784
|
Zn4CdS5
|
# generated using pymatgen
data_Zn4CdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92791683
_cell_length_b 3.92791683
_cell_length_c 32.33541100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001400
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4CdS5
_chemical_formula_sum 'Zn8 Cd2 S10'
_cell_volume 432.04951606
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.50152600 1
Zn Zn1 1 0.33333300 0.66666700 0.69968500 1
Zn Zn2 1 0.33333300 0.66666700 0.89804100 1
Zn Zn3 1 0.66666700 0.33333300 0.99507200 1
Zn Zn4 1 0.66666700 0.33333300 0.20043800 1
Zn Zn5 1 0.66666700 0.33333300 0.40495000 1
Zn Zn6 1 0.66666700 0.33333300 0.60006900 1
Zn Zn7 1 0.66666700 0.33333300 0.79934400 1
Cd Cd8 1 0.33333300 0.66666700 0.09636500 1
Cd Cd9 1 0.33333300 0.66666700 0.29994900 1
S S10 1 0.33333300 0.66666700 0.01831300 1
S S11 1 0.33333300 0.66666700 0.22228200 1
S S12 1 0.33333300 0.66666700 0.42823800 1
S S13 1 0.33333300 0.66666700 0.62524200 1
S S14 1 0.33333300 0.66666700 0.82421600 1
S S15 1 0.66666700 0.33333300 0.12859300 1
S S16 1 0.66666700 0.33333300 0.33258000 1
S S17 1 0.66666700 0.33333300 0.52608100 1
S S18 1 0.66666700 0.33333300 0.72497300 1
S S19 1 0.66666700 0.33333300 0.92204400 1
|
# generated using pymatgen
data_Zn4CdS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92791683
_cell_length_b 3.92791683
_cell_length_c 32.33541100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn4CdS5
_chemical_formula_sum 'Zn8 Cd2 S10'
_cell_volume 432.04957671
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.50152600 1.0
Zn Zn1 1 0.33333333 0.66666667 0.69968500 1.0
Zn Zn2 1 0.33333333 0.66666667 0.89804100 1.0
Zn Zn3 1 0.66666667 0.33333333 0.99507200 1.0
Zn Zn4 1 0.66666667 0.33333333 0.20043800 1.0
Zn Zn5 1 0.66666667 0.33333333 0.40495000 1.0
Zn Zn6 1 0.66666667 0.33333333 0.60006900 1.0
Zn Zn7 1 0.66666667 0.33333333 0.79934400 1.0
Cd Cd8 1 0.33333333 0.66666667 0.09636500 1.0
Cd Cd9 1 0.33333333 0.66666667 0.29994900 1.0
S S10 1 0.33333333 0.66666667 0.01831300 1.0
S S11 1 0.33333333 0.66666667 0.22228200 1.0
S S12 1 0.33333333 0.66666667 0.42823800 1.0
S S13 1 0.33333333 0.66666667 0.62524200 1.0
S S14 1 0.33333333 0.66666667 0.82421600 1.0
S S15 1 0.66666667 0.33333333 0.12859300 1.0
S S16 1 0.66666667 0.33333333 0.33258000 1.0
S S17 1 0.66666667 0.33333333 0.52608100 1.0
S S18 1 0.66666667 0.33333333 0.72497300 1.0
S S19 1 0.66666667 0.33333333 0.92204400 1.0
|
[
[
1.963957999406891,
1.1338919995584007,
16.118361662814
],
[
1.963957999406891,
1.1338919995584007,
9.710808954465005
],
[
1.963957999406891,
1.1338919995584007,
3.2968861701490053
],
[
3.727419854691871e-16,
2.267783999116802,
0.15934890540800553
],
[
3.727419854691871e-16,
2.267783999116802,
25.854165889982
],
[
3.727419854691871e-16,
2.267783999116802,
19.241186315550003
],
[
3.727419854691871e-16,
2.267783999116802,
12.931933256641006
],
[
3.727419854691871e-16,
2.267783999116802,
6.488294229616002
],
[
1.963957999406891,
1.1338919995584007,
29.219409118985
],
[
1.963957999406891,
1.1338919995584007,
22.636436805961
],
[
1.963957999406891,
1.1338919995584007,
31.743252618357
],
[
1.963957999406891,
1.1338919995584007,
25.147831172098
],
[
1.963957999406891,
1.1338919995584007,
18.488159264182006
],
[
1.963957999406891,
1.1338919995584007,
12.117953955538006
],
[
1.963957999406891,
1.1338919995584007,
5.684047887224002
],
[
3.727419854691871e-16,
2.267783999116802,
28.177303493277
],
[
3.727419854691871e-16,
2.267783999116802,
21.581300009620005
],
[
3.727419854691871e-16,
2.267783999116802,
15.324365645709
],
[
3.727419854691871e-16,
2.267783999116802,
8.893111081097002
],
[
3.727419854691871e-16,
2.267783999116802,
2.5207392999160048
]
] |
[
[
3.9279159988137815,
0,
1.1126880438986647e-15
],
[
-1.9639579994068903,
3.401675998675202,
2.405155386588259e-16
],
[
0,
0,
32.335411
]
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.001052
| 1.5458
| 0.026221
| 156
| 156
|
[
"Cd",
"S",
"Zn"
] |
mp-14205
|
mp-14205
|
K3Cu3As2
|
# generated using pymatgen
data_K3Cu3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64933604
_cell_length_b 7.64933604
_cell_length_c 7.64933582
_cell_angle_alpha 44.59344471
_cell_angle_beta 44.59344471
_cell_angle_gamma 44.59344773
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Cu3As2
_chemical_formula_sum 'K3 Cu3 As2'
_cell_volume 200.62665733
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08937100 0.08937100 0.08937100 1
K K1 1 0.91062900 0.91062900 0.91062900 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Cu Cu3 1 0.50000000 0.50000000 0.00000000 1
Cu Cu4 1 0.50000000 0.00000000 0.50000000 1
Cu Cu5 1 0.00000000 0.50000000 0.50000000 1
As As6 1 0.74765500 0.74765500 0.74765500 1
As As7 1 0.25234500 0.25234500 0.25234500 1
|
# generated using pymatgen
data_K3Cu3As2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80436577
_cell_length_b 5.80436577
_cell_length_c 20.62859867
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3Cu3As2
_chemical_formula_sum 'K9 Cu9 As6'
_cell_volume 601.87998755
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.08937100 1.0
K K1 1 0.66666667 0.33333333 0.24396233 1.0
K K2 1 0.33333333 0.66666667 0.16666667 1.0
K K3 1 0.66666667 0.33333333 0.42270433 1.0
K K4 1 0.33333333 0.66666667 0.57729567 1.0
K K5 1 1.00000000 1.00000000 0.50000000 1.0
K K6 1 0.33333333 0.66666667 0.75603767 1.0
K K7 1 0.00000000 0.00000000 0.91062900 1.0
K K8 1 0.66666667 0.33333333 0.83333333 1.0
Cu Cu9 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu12 1 0.16666667 0.33333333 0.33333333 1.0
Cu Cu13 1 0.16666667 0.83333333 0.33333333 1.0
Cu Cu14 1 0.66666667 0.83333333 0.33333333 1.0
Cu Cu15 1 0.83333333 0.66666667 0.66666667 1.0
Cu Cu16 1 0.83333333 0.16666667 0.66666667 1.0
Cu Cu17 1 0.33333333 0.16666667 0.66666667 1.0
As As18 1 0.66666667 0.33333333 0.08098833 1.0
As As19 1 0.00000000 0.00000000 0.25234500 1.0
As As20 1 0.33333333 0.66666667 0.41432167 1.0
As As21 1 0.66666667 0.33333333 0.58567833 1.0
As As22 1 0.00000000 0.00000000 0.74765500 1.0
As As23 1 0.33333333 0.66666667 0.91901167 1.0
|
[
[
0.6795817651374272,
0.4364720023314721,
5.992074158333207
],
[
6.924470613569617,
4.44734939757982,
6.061651374670641
],
[
3.802026189353522,
2.441910699955646,
6.026862766501923
],
[
3.802026189353522,
2.441910699955646,
2.202194856501924
],
[
1.1168354523376136,
2.4419106999556455,
1.1010974282509622
],
[
4.9188616416911355,
4.883821399911292,
3.3032922847528856
],
[
5.685207781202213,
3.651413488750676,
9.083778933369594
],
[
1.9188445975048287,
1.2324079111606148,
2.969946599634257
]
] |
[
[
5.370381474031816,
0,
2.202194856501923
],
[
2.2336709046752277,
4.883821399911292,
2.202194856501923
],
[
0,
0,
7.64933582
]
] |
[
19,
19,
19,
29,
29,
29,
33,
33
] |
[
1,
1,
1
] | -0.308048
| 1.3542
| 0
| 166
| 166
|
[
"K",
"Cu",
"As"
] |
mp-1183888
|
mp-1183888
|
Eu2CdSn
|
# generated using pymatgen
data_Eu2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61582933
_cell_length_b 5.61582933
_cell_length_c 5.61582933
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CdSn
_chemical_formula_sum 'Eu2 Cd1 Sn1'
_cell_volume 125.23528371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2CdSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.94198200
_cell_length_b 7.94198200
_cell_length_c 7.94198200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CdSn
_chemical_formula_sum 'Eu8 Cd4 Sn4'
_cell_volume 500.94113529
_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
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
Sn Sn12 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn13 1 0.00000000 0.50000000 0.50000000 1.0
Sn Sn14 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.8634508630977455,
3.438979085263982,
8.423743994999999
],
[
1.6211502876992478,
1.1463263617546586,
2.8079146649999984
],
[
3.242300575398497,
2.292652723509321,
5.615829329999999
],
[
0,
0,
0
]
] |
[
[
4.863450863097745,
0,
2.8079146649999998
],
[
1.6211502876992494,
4.5853054470186425,
2.8079146649999998
],
[
0,
0,
5.61582933
]
] |
[
63,
63,
48,
50
] |
[
1,
1,
1
] | -0.556543
| 0
| 0
| 225
| 225
|
[
"Cd",
"Eu",
"Sn"
] |
mp-1103178
|
mp-1103178
|
CsNdCdTe3
|
# generated using pymatgen
data_CsNdCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62976200
_cell_length_b 8.98071379
_cell_length_c 12.13927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 104.93727053
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdCdTe3
_chemical_formula_sum 'Cs2 Nd2 Cd2 Te6'
_cell_volume 487.67797265
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74744000 0.49488000 0.75000000 1
Cs Cs1 1 0.25256000 0.50512000 0.25000000 1
Nd Nd2 1 0.00000000 0.00000000 0.00000000 1
Nd Nd3 1 0.00000000 0.00000000 0.50000000 1
Cd Cd4 1 0.46139100 0.92278200 0.75000000 1
Cd Cd5 1 0.53860900 0.07721800 0.25000000 1
Te Te6 1 0.37688800 0.75377600 0.94852200 1
Te Te7 1 0.62311200 0.24622400 0.05147800 1
Te Te8 1 0.37688800 0.75377600 0.55147800 1
Te Te9 1 0.62311200 0.24622400 0.44852200 1
Te Te10 1 0.06433700 0.12867400 0.75000000 1
Te Te11 1 0.93566300 0.87132600 0.25000000 1
|
# generated using pymatgen
data_CsNdCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62976200
_cell_length_b 17.35448601
_cell_length_c 12.13927400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsNdCdTe3
_chemical_formula_sum 'Cs4 Nd4 Cd4 Te12'
_cell_volume 975.35594562
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.24744000 0.75000000 1.0
Cs Cs1 1 0.00000000 0.25256000 0.25000000 1.0
Cs Cs2 1 0.00000000 0.74744000 0.75000000 1.0
Cs Cs3 1 0.50000000 0.75256000 0.25000000 1.0
Nd Nd4 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd5 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd6 1 0.50000000 0.50000000 0.00000000 1.0
Nd Nd7 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd8 1 0.00000000 0.46139100 0.75000000 1.0
Cd Cd9 1 0.50000000 0.03860900 0.25000000 1.0
Cd Cd10 1 0.50000000 0.96139100 0.75000000 1.0
Cd Cd11 1 0.00000000 0.53860900 0.25000000 1.0
Te Te12 1 0.00000000 0.37688800 0.94852200 1.0
Te Te13 1 0.50000000 0.12311200 0.05147800 1.0
Te Te14 1 0.00000000 0.37688800 0.55147800 1.0
Te Te15 1 0.50000000 0.12311200 0.44852200 1.0
Te Te16 1 0.00000000 0.06433700 0.75000000 1.0
Te Te17 1 0.50000000 0.43566300 0.25000000 1.0
Te Te18 1 0.50000000 0.87688800 0.94852200 1.0
Te Te19 1 0.00000000 0.62311200 0.05147800 1.0
Te Te20 1 0.50000000 0.87688800 0.55147800 1.0
Te Te21 1 0.00000000 0.62311200 0.44852200 1.0
Te Te22 1 0.50000000 0.56433700 0.75000000 1.0
Te Te23 1 0.00000000 0.93566300 0.25000000 1.0
|
[
[
2.3148809997255957,
4.294194017269193,
9.1044555
],
[
-2.800823545010551e-10,
4.383048985618766,
3.0348185000000005
],
[
0,
0,
0
],
[
0,
0,
6.069637
],
[
-5.116703571943636e-10,
8.007203652690956,
9.1044555
],
[
2.3148809999571838,
0.6700393501970023,
3.0348185
],
[
-4.179587745618362e-10,
6.540697521744875,
11.514368453028
],
[
2.314880999863472,
2.136545481143085,
0.6249055469720004
],
[
-4.179587745618362e-10,
6.540697521744875,
6.694542546972001
],
[
2.314880999863472,
2.136545481143085,
5.444731453028
],
[
-7.134801506993065e-11,
1.1165355661536054,
9.1044555
],
[
2.3148809995168613,
7.560707436734354,
3.034818500000001
]
] |
[
[
4.629762,
0,
2.8349116070570243e-16
],
[
-2.314881000554487,
8.677243002887959,
5.499101198490999e-16
],
[
0,
0,
12.139274
]
] |
[
55,
55,
60,
60,
48,
48,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.313835
| 1.5211
| 0
| 63
| 63
|
[
"Cd",
"Cs",
"Nd",
"Te"
] |
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