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-749
|
mp-749
|
SmN
|
# generated using pymatgen
data_SmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.58802103
_cell_length_b 3.58802103
_cell_length_c 3.58802103
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmN
_chemical_formula_sum 'Sm1 N1'
_cell_volume 32.66253898
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
N N1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_SmN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07422800
_cell_length_b 5.07422800
_cell_length_c 5.07422800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmN
_chemical_formula_sum 'Sm4 N4'
_cell_volume 130.65015613
_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 0.00000000 0.50000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.50000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.00000000 0.00000000 1.0
N N4 1 0.00000000 0.00000000 0.00000000 1.0
N N5 1 0.00000000 0.50000000 0.50000000 1.0
N N6 1 0.50000000 0.00000000 0.50000000 1.0
N N7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.0715449075285384,
1.4648034516458888,
3.588021030000001
],
[
0,
0,
0
]
] |
[
[
3.1073173612928073,
0,
1.7940105150000005
],
[
1.0357724537642683,
2.9296069032917775,
1.7940105150000003
],
[
0,
0,
3.5880210299999997
]
] |
[
62,
7
] |
[
1,
1,
1
] | -1.65704
| 0.0215
| 0
| 225
| 225
|
[
"N",
"Sm"
] |
mp-1078659
|
mp-1078659
|
CaRhO3
|
# generated using pymatgen
data_CaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21010297
_cell_length_b 5.21010297
_cell_length_c 7.37753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 144.68115448
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaRhO3
_chemical_formula_sum 'Ca2 Rh2 O6'
_cell_volume 115.77803743
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74938500 0.25061500 0.25000000 1
Ca Ca1 1 0.25061500 0.74938500 0.75000000 1
Rh Rh2 1 0.00000000 0.00000000 0.50000000 1
Rh Rh3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.07682500 0.92317500 0.25000000 1
O O5 1 0.92317500 0.07682500 0.75000000 1
O O6 1 0.37292000 0.62708000 0.44778100 1
O O7 1 0.62708000 0.37292000 0.55221900 1
O O8 1 0.37292000 0.62708000 0.05221900 1
O O9 1 0.62708000 0.37292000 0.94778100 1
|
# generated using pymatgen
data_CaRhO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16105600
_cell_length_b 9.92917000
_cell_length_c 7.37753100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaRhO3
_chemical_formula_sum 'Ca4 Rh4 O12'
_cell_volume 231.55607467
_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 0.25061500 0.75000000 1.0
Ca Ca1 1 0.50000000 0.24938500 0.25000000 1.0
Ca Ca2 1 0.50000000 0.75061500 0.75000000 1.0
Ca Ca3 1 0.00000000 0.74938500 0.25000000 1.0
Rh Rh4 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh5 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh6 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.42317500 0.75000000 1.0
O O9 1 0.00000000 0.07682500 0.25000000 1.0
O O10 1 0.50000000 0.12708000 0.94778100 1.0
O O11 1 0.00000000 0.37292000 0.05221900 1.0
O O12 1 0.50000000 0.12708000 0.55221900 1.0
O O13 1 0.00000000 0.37292000 0.44778100 1.0
O O14 1 0.00000000 0.92317500 0.75000000 1.0
O O15 1 0.50000000 0.57682500 0.25000000 1.0
O O16 1 0.00000000 0.62708000 0.94778100 1.0
O O17 1 0.50000000 0.87292000 0.05221900 1.0
O O18 1 0.00000000 0.62708000 0.55221900 1.0
O O19 1 0.50000000 0.87292000 0.44778100 1.0
|
[
[
-6.271287217432768e-16,
2.488398938500721,
5.533148250000001
],
[
1.580527999297587,
2.47618605940587,
1.844382750000001
],
[
0,
0,
3.6887655
],
[
0,
0,
0
],
[
1.5805279992975865,
4.201776512978243,
5.533148250000001
],
[
-5.430702351364628e-16,
0.762808484928348,
1.8443827500000003
],
[
1.5805279992975871,
1.261798923067939,
4.074012791289001
],
[
-9.985629776154721e-16,
3.702786074838652,
3.3035182087110013
],
[
1.5805279992975871,
1.261798923067939,
6.992283708711001
],
[
-9.985629776154721e-16,
3.702786074838652,
0.38524729128900154
]
] |
[
[
3.161055998595175,
0,
8.954542858842222e-16
],
[
-1.580527999297589,
4.964584997906591,
3.1902679627193094e-16
],
[
0,
0,
7.377531
]
] |
[
20,
20,
45,
45,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.093056
| 0
| 0
| 63
| 63
|
[
"Ca",
"O",
"Rh"
] |
mp-1210867
|
mp-1210867
|
Nd12Ni6Pb
|
# generated using pymatgen
data_Nd12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.75115726
_cell_length_b 8.75115726
_cell_length_c 8.75115726
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Ni6Pb
_chemical_formula_sum 'Nd12 Ni6 Pb1'
_cell_volume 515.91074617
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.81372200 0.69226400 0.50598600 1
Nd Nd1 1 0.18627800 0.30773600 0.49401400 1
Nd Nd2 1 0.18627800 0.69226400 0.87854300 1
Nd Nd3 1 0.81372200 0.30773600 0.12145700 1
Nd Nd4 1 0.69226400 0.50598600 0.81372200 1
Nd Nd5 1 0.30773600 0.49401400 0.18627800 1
Nd Nd6 1 0.69226400 0.87854300 0.18627800 1
Nd Nd7 1 0.30773600 0.12145700 0.81372200 1
Nd Nd8 1 0.50598600 0.81372200 0.69226400 1
Nd Nd9 1 0.49401400 0.18627800 0.30773600 1
Nd Nd10 1 0.12145700 0.81372200 0.30773600 1
Nd Nd11 1 0.87854300 0.18627800 0.69226400 1
Ni Ni12 1 0.87869100 0.37869100 0.50000000 1
Ni Ni13 1 0.12130900 0.62130900 0.50000000 1
Ni Ni14 1 0.37869100 0.50000000 0.87869100 1
Ni Ni15 1 0.62130900 0.50000000 0.12130900 1
Ni Ni16 1 0.50000000 0.87869100 0.37869100 1
Ni Ni17 1 0.50000000 0.12130900 0.62130900 1
Pb Pb18 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd12Ni6Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.10496600
_cell_length_b 10.10496600
_cell_length_c 10.10496600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd12Ni6Pb
_chemical_formula_sum 'Nd24 Ni12 Pb2'
_cell_volume 1031.82149237
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31372200 0.50000000 0.19226400 1.0
Nd Nd1 1 0.18627800 0.00000000 0.30773600 1.0
Nd Nd2 1 0.18627800 0.00000000 0.69226400 1.0
Nd Nd3 1 0.31372200 0.50000000 0.80773600 1.0
Nd Nd4 1 0.50000000 0.19226400 0.31372200 1.0
Nd Nd5 1 0.00000000 0.30773600 0.18627800 1.0
Nd Nd6 1 0.00000000 0.69226400 0.18627800 1.0
Nd Nd7 1 0.50000000 0.80773600 0.31372200 1.0
Nd Nd8 1 0.19226400 0.31372200 0.50000000 1.0
Nd Nd9 1 0.30773600 0.18627800 0.00000000 1.0
Nd Nd10 1 0.80773600 0.31372200 0.50000000 1.0
Nd Nd11 1 0.69226400 0.18627800 0.00000000 1.0
Nd Nd12 1 0.81372200 0.00000000 0.69226400 1.0
Nd Nd13 1 0.68627800 0.50000000 0.80773600 1.0
Nd Nd14 1 0.68627800 0.50000000 0.19226400 1.0
Nd Nd15 1 0.81372200 0.00000000 0.30773600 1.0
Nd Nd16 1 0.00000000 0.69226400 0.81372200 1.0
Nd Nd17 1 0.50000000 0.80773600 0.68627800 1.0
Nd Nd18 1 0.50000000 0.19226400 0.68627800 1.0
Nd Nd19 1 0.00000000 0.30773600 0.81372200 1.0
Nd Nd20 1 0.69226400 0.81372200 0.00000000 1.0
Nd Nd21 1 0.80773600 0.68627800 0.50000000 1.0
Nd Nd22 1 0.30773600 0.81372200 0.00000000 1.0
Nd Nd23 1 0.19226400 0.68627800 0.50000000 1.0
Ni Ni24 1 0.50000000 0.37869100 0.00000000 1.0
Ni Ni25 1 0.00000000 0.12130900 0.50000000 1.0
Ni Ni26 1 0.37869100 0.00000000 0.50000000 1.0
Ni Ni27 1 0.12130900 0.50000000 0.00000000 1.0
Ni Ni28 1 0.00000000 0.50000000 0.37869100 1.0
Ni Ni29 1 0.50000000 0.00000000 0.12130900 1.0
Ni Ni30 1 0.00000000 0.87869100 0.50000000 1.0
Ni Ni31 1 0.50000000 0.62130900 0.00000000 1.0
Ni Ni32 1 0.87869100 0.50000000 0.00000000 1.0
Ni Ni33 1 0.62130900 0.00000000 0.50000000 1.0
Ni Ni34 1 0.50000000 0.00000000 0.87869100 1.0
Ni Ni35 1 0.00000000 0.50000000 0.62130900 1.0
Pb Pb36 1 0.00000000 0.00000000 0.00000000 1.0
Pb Pb37 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.307487412670776,
1.3310103272209564,
0.7085987051382555
],
[
0.8178476826466871,
5.81427965453189,
2.208453714215078
],
[
-2.354770149752876,
5.814272509241908,
-0.03492586825553947
],
[
6.48010524507034,
1.3310174725109387,
2.9519782876088723
],
[
-1.318902632653757,
4.946427023928154,
5.125506134550022
],
[
5.4442377279712195,
2.1988629578246934,
-2.208453715196689
],
[
3.85792674910389,
4.946434169218134,
0.03492003391507223
],
[
0.267408346213573,
2.198855812534713,
2.8821323854382626
],
[
2.0379732917781617,
0.8678526306037369,
5.869027791252779
],
[
2.0873618035393013,
6.277437351149109,
-2.9519753718994437
],
[
3.624280145310395,
3.6154166967071952,
3.625642373931337
],
[
0.5010549500070678,
3.529873285045651,
-0.708589954578003
],
[
0.5004402750778655,
6.27850199935639,
-0.707729424114007
],
[
3.6248948202395974,
0.8667879823964559,
3.624781843467342
],
[
-1.5622272725808666,
4.43943297327288,
2.209322996209326
],
[
5.687562367898329,
2.7058570084799665,
0.7077294231440083
],
[
3.063548097814464,
3.5726449908764226,
-2.2093229964446652
],
[
1.061786997502999,
3.572644990876423,
5.126375415797999
],
[
0,
0,
0
]
] |
[
[
8.250670190634928,
0,
-2.91705242129333
],
[
-4.125335095317465,
7.145289981752846,
-2.9170524193533347
],
[
0,
0,
8.75115726
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
28,
28,
82
] |
[
1,
1,
1
] | -0.285346
| 0
| 0
| 204
| 204
|
[
"Nd",
"Ni",
"Pb"
] |
mp-8983
|
mp-8983
|
CaSiPt
|
# generated using pymatgen
data_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37252300
_cell_length_b 7.17413200
_cell_length_c 7.25998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiPt
_chemical_formula_sum 'Ca4 Si4 Pt4'
_cell_volume 227.73882182
_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 0.75000000 0.50574000 0.81100400 1
Ca Ca1 1 0.25000000 0.99426000 0.31100400 1
Ca Ca2 1 0.75000000 0.00574000 0.68899600 1
Ca Ca3 1 0.25000000 0.49426000 0.18899600 1
Si Si4 1 0.25000000 0.82609600 0.91812700 1
Si Si5 1 0.25000000 0.32609600 0.58187300 1
Si Si6 1 0.75000000 0.17390400 0.08187300 1
Si Si7 1 0.75000000 0.67390400 0.41812700 1
Pt Pt8 1 0.25000000 0.69068600 0.59703200 1
Pt Pt9 1 0.25000000 0.19068600 0.90296800 1
Pt Pt10 1 0.75000000 0.80931400 0.09703200 1
Pt Pt11 1 0.75000000 0.30931400 0.40296800 1
|
# generated using pymatgen
data_CaSiPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37252300
_cell_length_b 7.17413200
_cell_length_c 7.25998300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSiPt
_chemical_formula_sum 'Ca4 Si4 Pt4'
_cell_volume 227.73882182
_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 0.75000000 0.50574000 0.18899600 1.0
Ca Ca1 1 0.25000000 0.99426000 0.68899600 1.0
Ca Ca2 1 0.75000000 0.00574000 0.31100400 1.0
Ca Ca3 1 0.25000000 0.49426000 0.81100400 1.0
Si Si4 1 0.25000000 0.82609600 0.08187300 1.0
Si Si5 1 0.25000000 0.32609600 0.41812700 1.0
Si Si6 1 0.75000000 0.17390400 0.91812700 1.0
Si Si7 1 0.75000000 0.67390400 0.58187300 1.0
Pt Pt8 1 0.25000000 0.69068600 0.40296800 1.0
Pt Pt9 1 0.25000000 0.19068600 0.09703200 1.0
Pt Pt10 1 0.75000000 0.80931400 0.90296800 1.0
Pt Pt11 1 0.75000000 0.30931400 0.59703200 1.0
|
[
[
3.2793922499999995,
3.62824551768,
5.887875252932
],
[
1.0931307499999996,
7.13295248232,
2.2578837529320004
],
[
3.27939225,
0.041179517680000007,
5.002099247068001
],
[
1.0931307499999998,
3.54588648232,
1.3721077470680003
],
[
1.0931307499999996,
5.926521748672,
6.665586411841001
],
[
1.0931307499999998,
2.339455748672,
4.224388088159
],
[
3.27939225,
1.247610251328,
0.5943965881590003
],
[
3.2793922499999995,
4.834676251328,
3.0355949118410006
],
[
1.0931307499999998,
4.955072534552,
4.3344421704560006
],
[
1.09313075,
1.368006534552,
6.5555323295440004
],
[
3.2793922499999995,
5.806125465448,
0.7044506704560005
],
[
3.27939225,
2.219059465448,
2.9255408295440004
]
] |
[
[
4.372523,
0,
2.6773981480740915e-16
],
[
-4.3928888952303e-16,
7.174132,
4.3928888952303e-16
],
[
0,
0,
7.259983
]
] |
[
20,
20,
20,
20,
14,
14,
14,
14,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.914919
| 0
| 0.037387
| 62
| 62
|
[
"Ca",
"Si",
"Pt"
] |
mp-759179
|
mp-759179
|
LiNiOF
|
# generated using pymatgen
data_LiNiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95292200
_cell_length_b 2.95292200
_cell_length_c 12.63850200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNiOF
_chemical_formula_sum 'Li3 Ni3 O3 F3'
_cell_volume 110.20455681
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.66574300 1
Li Li1 1 0.50000000 0.50000000 0.33425700 1
Li Li2 1 0.00000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.83368200 1
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1
Ni Ni5 1 0.00000000 0.00000000 0.16631800 1
O O6 1 0.50000000 0.50000000 0.83106600 1
O O7 1 0.00000000 0.00000000 0.00000000 1
O O8 1 0.50000000 0.50000000 0.16893400 1
F F9 1 0.00000000 0.00000000 0.66067000 1
F F10 1 0.00000000 0.00000000 0.33933000 1
F F11 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_LiNiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95292200
_cell_length_b 2.95292200
_cell_length_c 12.63850200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNiOF
_chemical_formula_sum 'Li3 Ni3 O3 F3'
_cell_volume 110.20455681
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.66574300 1.0
Li Li1 1 0.50000000 0.50000000 0.33425700 1.0
Li Li2 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.83368200 1.0
Ni Ni4 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni5 1 0.00000000 0.00000000 0.16631800 1.0
O O6 1 0.50000000 0.50000000 0.83106600 1.0
O O7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.16893400 1.0
F F9 1 0.00000000 0.00000000 0.66067000 1.0
F F10 1 0.00000000 0.00000000 0.33933000 1.0
F F11 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
1.476461,
1.476461,
8.413994236986001
],
[
1.476461,
1.476461,
4.224507763014
],
[
0,
0,
6.319251
],
[
0,
0,
10.536491624364
],
[
1.476461,
1.476461,
1.8081432377159002e-16
],
[
0,
0,
2.102010375636
],
[
1.476461,
1.476461,
10.503429303132
],
[
0,
0,
0
],
[
1.476461,
1.476461,
2.1350726968680003
],
[
0,
0,
8.34987911634
],
[
0,
0,
4.28862288366
],
[
1.476461,
1.476461,
6.319251
]
] |
[
[
2.952922,
0,
1.8081432377159002e-16
],
[
-1.8081432377159002e-16,
2.952922,
1.8081432377159002e-16
],
[
0,
0,
12.638502
]
] |
[
3,
3,
3,
28,
28,
28,
8,
8,
8,
9,
9,
9
] |
[
1,
1,
1
] | -2.146357
| 2.1986
| 0.045658
| 123
| 123
|
[
"F",
"Li",
"Ni",
"O"
] |
mp-1209288
|
mp-1209288
|
PrTeAs
|
# generated using pymatgen
data_PrTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16837900
_cell_length_b 7.80410500
_cell_length_c 10.32462400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTeAs
_chemical_formula_sum 'Pr4 Te4 As4'
_cell_volume 335.86484441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.72560100 0.84264800 1
Pr Pr1 1 0.75000000 0.27439900 0.15735200 1
Pr Pr2 1 0.75000000 0.77439900 0.34264800 1
Pr Pr3 1 0.25000000 0.22560100 0.65735200 1
Te Te4 1 0.25000000 0.59095300 0.14903100 1
Te Te5 1 0.75000000 0.40904700 0.85096900 1
Te Te6 1 0.75000000 0.90904700 0.64903100 1
Te Te7 1 0.25000000 0.09095300 0.35096900 1
As As8 1 0.25000000 0.59187900 0.53873900 1
As As9 1 0.75000000 0.40812100 0.46126100 1
As As10 1 0.75000000 0.90812100 0.03873900 1
As As11 1 0.25000000 0.09187900 0.96126100 1
|
# generated using pymatgen
data_PrTeAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16837900
_cell_length_b 7.80410500
_cell_length_c 10.32462400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTeAs
_chemical_formula_sum 'Pr4 Te4 As4'
_cell_volume 335.86484441
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.25000000 0.22560100 0.34264800 1.0
Pr Pr1 1 0.75000000 0.77439900 0.65735200 1.0
Pr Pr2 1 0.75000000 0.27439900 0.84264800 1.0
Pr Pr3 1 0.25000000 0.72560100 0.15735200 1.0
Te Te4 1 0.25000000 0.09095300 0.64903100 1.0
Te Te5 1 0.75000000 0.90904700 0.35096900 1.0
Te Te6 1 0.75000000 0.40904700 0.14903100 1.0
Te Te7 1 0.25000000 0.59095300 0.85096900 1.0
As As8 1 0.25000000 0.09187900 0.03873900 1.0
As As9 1 0.75000000 0.90812100 0.96126100 1.0
As As10 1 0.75000000 0.40812100 0.53873900 1.0
As As11 1 0.25000000 0.59187900 0.46126100 1.0
|
[
[
1.0420947499999995,
5.662666392105001,
8.700023764352
],
[
3.12628425,
2.141438607895,
1.6246002356480003
],
[
3.1262842499999994,
6.043491107894999,
3.5377117643520006
],
[
1.04209475,
1.7606138921049999,
6.786912235648001
],
[
1.0420947499999997,
4.611859262065,
1.5386890393440003
],
[
3.12628425,
3.192245737935,
8.785934960656
],
[
3.1262842499999994,
7.094298237935,
6.701001039344001
],
[
1.04209475,
0.709806762065,
3.6236229606559998
],
[
1.0420947499999997,
4.619085863295,
5.562277609136
],
[
3.12628425,
3.185019136705,
4.762346390864
],
[
3.1262842499999994,
7.087071636705,
0.39996560913600065
],
[
1.04209475,
0.717033363295,
9.924658390864
]
] |
[
[
4.168379,
0,
2.5523959999915223e-16
],
[
-4.778636104229927e-16,
7.804105,
4.778636104229927e-16
],
[
0,
0,
10.324624
]
] |
[
59,
59,
59,
59,
52,
52,
52,
52,
33,
33,
33,
33
] |
[
1,
1,
1
] | -1.363526
| 0.1156
| 0
| 62
| 62
|
[
"As",
"Pr",
"Te"
] |
mp-452
|
mp-452
|
CoAs3
|
# generated using pymatgen
data_CoAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.16241980
_cell_length_b 7.16241980
_cell_length_c 7.16241980
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs3
_chemical_formula_sum 'Co4 As12'
_cell_volume 282.85080922
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.00000000 0.00000000 1
Co Co1 1 0.50000000 0.50000000 0.50000000 1
Co Co2 1 0.00000000 0.50000000 0.00000000 1
Co Co3 1 0.00000000 0.00000000 0.50000000 1
As As4 1 0.49319200 0.34120700 0.15198500 1
As As5 1 0.34120700 0.84801500 0.18922200 1
As As6 1 0.18922200 0.34120700 0.84801500 1
As As7 1 0.81077800 0.65879300 0.15198500 1
As As8 1 0.34120700 0.15198500 0.49319200 1
As As9 1 0.84801500 0.50680800 0.65879300 1
As As10 1 0.15198500 0.49319200 0.34120700 1
As As11 1 0.15198500 0.81077800 0.65879300 1
As As12 1 0.65879300 0.84801500 0.50680800 1
As As13 1 0.50680800 0.65879300 0.84801500 1
As As14 1 0.65879300 0.15198500 0.81077800 1
As As15 1 0.84801500 0.18922200 0.34120700 1
|
# generated using pymatgen
data_CoAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27045000
_cell_length_b 8.27045000
_cell_length_c 8.27045000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoAs3
_chemical_formula_sum 'Co8 As24'
_cell_volume 565.70161836
_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
Co Co0 1 0.25000000 0.25000000 0.75000000 1.0
Co Co1 1 0.25000000 0.25000000 0.25000000 1.0
Co Co2 1 0.75000000 0.25000000 0.25000000 1.0
Co Co3 1 0.25000000 0.75000000 0.25000000 1.0
Co Co4 1 0.75000000 0.75000000 0.25000000 1.0
Co Co5 1 0.75000000 0.75000000 0.75000000 1.0
Co Co6 1 0.25000000 0.75000000 0.75000000 1.0
Co Co7 1 0.75000000 0.25000000 0.75000000 1.0
As As8 1 0.15198500 0.34120700 0.00000000 1.0
As As9 1 0.84120700 0.50000000 0.34801500 1.0
As As10 1 0.34801500 0.84120700 0.50000000 1.0
As As11 1 0.15198500 0.65879300 0.00000000 1.0
As As12 1 0.34120700 0.00000000 0.15198500 1.0
As As13 1 0.50000000 0.34801500 0.15879300 1.0
As As14 1 0.00000000 0.15198500 0.34120700 1.0
As As15 1 0.00000000 0.15198500 0.65879300 1.0
As As16 1 0.15879300 0.50000000 0.34801500 1.0
As As17 1 0.34801500 0.15879300 0.50000000 1.0
As As18 1 0.65879300 0.00000000 0.15198500 1.0
As As19 1 0.50000000 0.34801500 0.84120700 1.0
As As20 1 0.65198500 0.84120700 0.50000000 1.0
As As21 1 0.34120700 0.00000000 0.84801500 1.0
As As22 1 0.84801500 0.34120700 0.00000000 1.0
As As23 1 0.65198500 0.15879300 0.50000000 1.0
As As24 1 0.84120700 0.50000000 0.65198500 1.0
As As25 1 0.00000000 0.84801500 0.65879300 1.0
As As26 1 0.50000000 0.65198500 0.84120700 1.0
As As27 1 0.50000000 0.65198500 0.15879300 1.0
As As28 1 0.65879300 0.00000000 0.84801500 1.0
As As29 1 0.84801500 0.65879300 0.00000000 1.0
As As30 1 0.15879300 0.50000000 0.65198500 1.0
As As31 1 0.00000000 0.84801500 0.34120700 1.0
|
[
[
3.3763970741781284,
5.8480912777069936,
-1.1937366338625992
],
[
-8.881784197001252e-16,
5.8480912777069936,
3.5812099
],
[
5.064595611267194,
2.9240456388534968,
3.581209899206102
],
[
1.6881985370890642,
2.9240456388534968,
1.1937366330687005
],
[
5.087582122548198,
1.1065875277502726,
-0.03250783679643533
],
[
3.250670176326958,
3.8526815971144233,
-2.419981103175158
],
[
-0.6388886071701341,
2.8842318334348676,
0.9035249330305489
],
[
4.015285681348263,
2.9638594442721256,
1.483948333106852
],
[
1.1980233390511053,
3.8526815971144233,
3.290998199409271
],
[
-0.5591347318809735,
4.959269124864696,
-1.4839483336486199
],
[
3.935531806059101,
0.8888221528422975,
3.871421599786021
],
[
1.7909389236592304,
0.8888221528422975,
2.3549654303869954
],
[
2.1783737351270216,
1.9954096805925696,
-0.9035249332718704
],
[
-1.7111850483700706,
4.7415037499567205,
2.419981102933836
],
[
0.12572689785117025,
1.9954096805925696,
4.807454369312559
],
[
1.5854581505188978,
4.959269124864696,
0.03250783575040544
]
] |
[
[
6.752794148356259,
0,
-2.387473267725198
],
[
-3.37639707417813,
5.8480912777069936,
-2.3874732661374014
],
[
0,
0,
7.1624198
]
] |
[
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33
] |
[
1,
1,
1
] | -0.304844
| 0
| 0
| 204
| 204
|
[
"Co",
"As"
] |
mp-1223273
|
mp-1223273
|
La(YC3)2
|
# generated using pymatgen
data_La(YC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13942364
_cell_length_b 4.13942364
_cell_length_c 9.92200780
_cell_angle_alpha 82.38669414
_cell_angle_beta 82.38669414
_cell_angle_gamma 53.78603383
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(YC3)2
_chemical_formula_sum 'La1 Y2 C6'
_cell_volume 135.64643411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y1 1 0.33121600 0.33121600 0.66404600 1
Y Y2 1 0.66878400 0.66878400 0.33595400 1
C C3 1 0.73505800 0.73505800 0.85065500 1
C C4 1 0.07005300 0.07005300 0.53230000 1
C C5 1 0.40231400 0.40231400 0.21799300 1
C C6 1 0.26494200 0.26494200 0.14934500 1
C C7 1 0.59768600 0.59768600 0.78200700 1
C C8 1 0.92994700 0.92994700 0.46770000 1
|
# generated using pymatgen
data_La(YC3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38351201
_cell_length_b 3.74473800
_cell_length_c 9.92200780
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.54302740
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La(YC3)2
_chemical_formula_sum 'La2 Y4 C12'
_cell_volume 271.29286871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.00000000 1.0
Y Y2 1 0.83121600 0.50000000 0.33595400 1.0
Y Y3 1 0.66878400 0.00000000 0.66404600 1.0
Y Y4 1 0.33121600 0.00000000 0.33595400 1.0
Y Y5 1 0.16878400 0.50000000 0.66404600 1.0
C C6 1 0.73505800 0.00000000 0.14934500 1.0
C C7 1 0.57005300 0.50000000 0.46770000 1.0
C C8 1 0.90231400 0.50000000 0.78200700 1.0
C C9 1 0.76494200 0.50000000 0.85065500 1.0
C C10 1 0.59768600 0.00000000 0.21799300 1.0
C C11 1 0.92994700 0.00000000 0.53230000 1.0
C C12 1 0.23505800 0.50000000 0.14934500 1.0
C C13 1 0.07005300 0.00000000 0.46770000 1.0
C C14 1 0.40231400 0.00000000 0.78200700 1.0
C C15 1 0.26494200 0.00000000 0.85065500 1.0
C C16 1 0.09768600 0.50000000 0.21799300 1.0
C C17 1 0.42994700 0.50000000 0.53230000 1.0
|
[
[
0,
0,
0
],
[
1.8723690019962087,
1.2323913760007068,
6.403541199883068
],
[
-3.5997425014695205e-16,
2.4184030594929027,
2.9700485282744227
],
[
6.660586975581527e-18,
1.9344975586570967,
8.149607583528804
],
[
1.8723690019962094,
3.139296230314343,
4.809903342471057
],
[
1.8723690019962087,
0.7132630104512578,
2.0557827108133853
],
[
1.872369001996209,
1.7162968768365146,
1.2239821446286872
],
[
-5.26160978790713e-16,
2.937531425042353,
7.317807017344105
],
[
-3.8831910754261365e-16,
0.5114982051792681,
4.563686385686434
]
] |
[
[
3.7447380039924183,
0,
2.292990705117382e-16
],
[
-1.8723690019962091,
3.6507944354936113,
-0.548418071842509
],
[
0,
0,
9.9220078
]
] |
[
57,
39,
39,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.174545
| 0
| 0.050955
| 12
| 12
|
[
"C",
"La",
"Y"
] |
mp-1187018
|
mp-1187018
|
Sm2NiRu
|
# generated using pymatgen
data_Sm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91538066
_cell_length_b 4.91538066
_cell_length_c 4.91538066
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiRu
_chemical_formula_sum 'Sm2 Ni1 Ru1'
_cell_volume 83.97624911
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni2 1 0.50000000 0.50000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Sm2NiRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95139799
_cell_length_b 6.95139799
_cell_length_c 6.95139799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2NiRu
_chemical_formula_sum 'Sm8 Ni4 Ru4'
_cell_volume 335.90499551
_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
Ni Ni8 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni10 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni11 1 0.50000000 0.00000000 0.00000000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.256844520830721,
3.0100436271362025,
7.373070990000001
],
[
1.4189481736102405,
1.003347875712067,
2.45769033
],
[
2.83789634722048,
2.006695751424135,
4.915380659999999
],
[
0,
0,
0
]
] |
[
[
4.256844520830722,
0,
2.457690330000001
],
[
1.4189481736102405,
4.01339150284827,
2.4576903300000006
],
[
0,
0,
4.91538066
]
] |
[
62,
62,
28,
44
] |
[
1,
1,
1
] | -0.251744
| 0
| 0.050335
| 225
| 225
|
[
"Ni",
"Ru",
"Sm"
] |
mp-1114484
|
mp-1114484
|
Rb2TlSbF6
|
# generated using pymatgen
data_Rb2TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88336207
_cell_length_b 6.88336207
_cell_length_c 6.88336207
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlSbF6
_chemical_formula_sum 'Rb2 Tl1 Sb1 F6'
_cell_volume 230.61462519
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.77381200 0.22618800 0.22618800 1
F F5 1 0.22618800 0.22618800 0.77381200 1
F F6 1 0.22618800 0.77381200 0.77381200 1
F F7 1 0.22618800 0.77381200 0.22618800 1
F F8 1 0.77381200 0.22618800 0.77381200 1
F F9 1 0.77381200 0.77381200 0.22618800 1
|
# generated using pymatgen
data_Rb2TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.73454399
_cell_length_b 9.73454399
_cell_length_c 9.73454399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TlSbF6
_chemical_formula_sum 'Rb8 Tl4 Sb4 F24'
_cell_volume 922.45849911
_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
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
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
F F16 1 0.00000000 0.22618800 0.00000000 1.0
F F17 1 0.72618800 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.77381200 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.72618800 1.0
F F20 1 0.00000000 0.50000000 0.27381200 1.0
F F21 1 0.77381200 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.72618800 0.50000000 1.0
F F23 1 0.72618800 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.27381200 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.22618800 1.0
F F26 1 0.00000000 0.00000000 0.77381200 1.0
F F27 1 0.77381200 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.22618800 0.50000000 1.0
F F29 1 0.22618800 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.77381200 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.22618800 1.0
F F32 1 0.50000000 0.50000000 0.77381200 1.0
F F33 1 0.27381200 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.72618800 0.00000000 1.0
F F35 1 0.22618800 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.27381200 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.72618800 1.0
F F38 1 0.50000000 0.00000000 0.27381200 1.0
F F39 1 0.27381200 0.50000000 0.00000000 1.0
|
[
[
1.9870554720220797,
1.4050603988606472,
3.4416810349999993
],
[
5.96116641606624,
4.215181196581946,
10.325043105
],
[
3.97411094404416,
2.8101207977212965,
6.88336207
],
[
0,
0,
0
],
[
2.8859516782335404,
4.349010389452624,
4.99861493488916
],
[
1.797792412422921,
1.2712312059899684,
6.8833620699999996
],
[
5.06227020985478,
1.271231205989969,
8.76810920511084
],
[
2.885951678233541,
4.349010389452624,
8.76810920511084
],
[
5.062270209854779,
1.2712312059899684,
4.998614934889159
],
[
6.1504294756653985,
4.349010389452623,
6.883362069999998
]
] |
[
[
5.9611664160662405,
0,
3.4416810349999993
],
[
1.9870554720220799,
5.620241595442594,
3.4416810350000007
],
[
0,
0,
6.88336207
]
] |
[
37,
37,
81,
51,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.646751
| 2.8446
| 0.031306
| 225
| 225
|
[
"F",
"Rb",
"Sb",
"Tl"
] |
mp-1215910
|
mp-1215910
|
YMgAlGe2
|
# generated using pymatgen
data_YMgAlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31000192
_cell_length_b 4.31272130
_cell_length_c 6.88346400
_cell_angle_alpha 89.99999996
_cell_angle_beta 90.00286043
_cell_angle_gamma 120.02086811
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgAlGe2
_chemical_formula_sum 'Y1 Mg1 Al1 Ge2'
_cell_volume 110.78352299
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00002600 0.00001300 0.00587400 1
Mg Mg1 1 0.66653400 0.33326700 0.36082700 1
Al Al2 1 0.33340200 0.66670100 0.62965100 1
Ge Ge3 1 0.33336900 0.66668500 0.24437300 1
Ge Ge4 1 0.66666900 0.33333500 0.75927300 1
|
# generated using pymatgen
data_YMgAlGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31136161
_cell_length_b 4.31136161
_cell_length_c 6.88346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMgAlGe2
_chemical_formula_sum 'Y1 Mg1 Al1 Ge2'
_cell_volume 110.80684201
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00587400 1.0
Mg Mg1 1 0.66666667 0.33333333 0.36082700 1.0
Al Al2 1 0.33333333 0.66666667 0.62965100 1.0
Ge Ge3 1 0.33333333 0.66666667 0.24437300 1.0
Ge Ge4 1 0.66666667 0.33333333 0.75927300 1.0
|
[
[
6.462199168942703,
3.7340917109452088,
6.842600196674231
],
[
4.308617450533533,
2.4896745344825804,
4.399437412469884
],
[
2.1539466029197123,
1.244457007292013,
2.549140576583089
],
[
2.1540176281893304,
1.24458023392042,
5.201187812474407
],
[
4.308188785749351,
2.4894268365123478,
1.6567487440718625
]
] |
[
[
4.310002281105789,
0,
-0.00021516918667912574
],
[
2.1522808975182364,
3.734140254768521,
-0.00021517219752759312
],
[
0,
0,
6.883464
]
] |
[
39,
12,
13,
32,
32
] |
[
1,
1,
1
] | -0.481764
| 0
| 0
| 156
| 156
|
[
"Al",
"Ge",
"Mg",
"Y"
] |
mp-1189640
|
mp-1189640
|
Tm5Si3C
|
# generated using pymatgen
data_Tm5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24417300
_cell_length_b 8.33101500
_cell_length_c 8.34353660
_cell_angle_alpha 119.95036389
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Si3C
_chemical_formula_sum 'Tm10 Si6 C2'
_cell_volume 376.07169955
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.33316000 0.66631900 1
Tm Tm1 1 0.00000000 0.66684000 0.33368100 1
Tm Tm2 1 0.50000000 0.66684000 0.33368100 1
Tm Tm3 1 0.50000000 0.33316000 0.66631900 1
Tm Tm4 1 0.25000000 0.22361100 0.00000000 1
Tm Tm5 1 0.25000000 0.77580000 0.77524400 1
Tm Tm6 1 0.25000000 0.00055500 0.22475600 1
Tm Tm7 1 0.75000000 0.77638900 0.00000000 1
Tm Tm8 1 0.75000000 0.22420000 0.22475600 1
Tm Tm9 1 0.75000000 0.99944500 0.77524400 1
Si Si10 1 0.25000000 0.59406500 0.00000000 1
Si Si11 1 0.25000000 0.40562600 0.40583900 1
Si Si12 1 0.25000000 0.99978800 0.59416100 1
Si Si13 1 0.75000000 0.40593500 0.00000000 1
Si Si14 1 0.75000000 0.59437400 0.59416100 1
Si Si15 1 0.75000000 0.00021200 0.40583900 1
C C16 1 0.00000000 0.00000000 0.00000000 1
C C17 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tm5Si3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.33727580
_cell_length_b 8.33727580
_cell_length_c 6.24417300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Si3C
_chemical_formula_sum 'Tm10 Si6 C2'
_cell_volume 375.88404817
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.33333333 0.66666667 0.00000000 1.0
Tm Tm1 1 0.66666667 0.33333333 0.00000000 1.0
Tm Tm2 1 0.66666667 0.33333333 0.50000000 1.0
Tm Tm3 1 0.33333333 0.66666667 0.50000000 1.0
Tm Tm4 1 0.22361100 0.00000000 0.25000000 1.0
Tm Tm5 1 0.77638900 0.77638900 0.25000000 1.0
Tm Tm6 1 0.00000000 0.22361100 0.25000000 1.0
Tm Tm7 1 0.77638900 0.00000000 0.75000000 1.0
Tm Tm8 1 0.22361100 0.22361100 0.75000000 1.0
Tm Tm9 1 0.00000000 0.77638900 0.75000000 1.0
Si Si10 1 0.59406500 0.00000000 0.25000000 1.0
Si Si11 1 0.40593500 0.40593500 0.25000000 1.0
Si Si12 1 0.00000000 0.59406500 0.25000000 1.0
Si Si13 1 0.40593500 0.00000000 0.75000000 1.0
Si Si14 1 0.59406500 0.59406500 0.75000000 1.0
Si Si15 1 0.00000000 0.40593500 0.75000000 1.0
C C16 1 0.00000000 0.00000000 0.00000000 1.0
C C17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.472581227755686e-16,
2.4049076497500415,
4.173759368909572
],
[
-2.947460877406056e-16,
4.813568907309754,
0.010521633582240033
],
[
3.1220864999999995,
4.813568907309754,
0.010521633582240477
],
[
3.1220865,
2.4049076497500415,
4.173759368909573
],
[
1.56104325,
1.6141307614006977,
-0.9300553034144033
],
[
1.5610432499999995,
5.600094112966989,
3.2415261953835484
],
[
1.56104325,
0.004006254489168187,
1.8729515252129831
],
[
4.68312975,
5.604345795659097,
-3.229200294093784
],
[
4.68312975,
1.618382444092806,
0.9427548071082648
],
[
4.68312975,
7.214470302570627,
2.31132947727883
],
[
1.5610432499999998,
4.288244275869727,
-2.4708681765337013
],
[
1.5610432499999998,
2.928001771933936,
1.6990303392125443
],
[
1.5610432499999995,
7.216946240029698,
0.7990302144710845
],
[
4.68312975,
2.930232281190068,
-1.6883874209744858
],
[
4.68312975,
4.290474785125858,
2.4852506632792695
],
[
4.68312975,
0.0015303170300966765,
3.3852507880207288
],
[
0,
0,
0
],
[
3.1220865,
0,
1.9117266194430816e-16
]
] |
[
[
6.244173,
0,
3.823453238886163e-16
],
[
-4.420042105161742e-16,
7.218476557059795,
-4.159255597508188
],
[
0,
0,
8.3435366
]
] |
[
69,
69,
69,
69,
69,
69,
69,
69,
69,
69,
14,
14,
14,
14,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.611621
| 0
| 0.030748
| 193
| 193
|
[
"C",
"Si",
"Tm"
] |
mp-1218786
|
mp-1218786
|
Sr2Mg3In5
|
# generated using pymatgen
data_Sr2Mg3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66160900
_cell_length_b 4.66160900
_cell_length_c 13.35286400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mg3In5
_chemical_formula_sum 'Sr2 Mg3 In5'
_cell_volume 290.16572599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.75100600 1
Sr Sr1 1 0.00000000 0.50000000 0.24899400 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1
In In5 1 0.50000000 0.00000000 0.14318200 1
In In6 1 0.00000000 0.50000000 0.64006300 1
In In7 1 0.00000000 0.50000000 0.85681800 1
In In8 1 0.50000000 0.00000000 0.35993700 1
In In9 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_Sr2Mg3In5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.66160900
_cell_length_b 4.66160900
_cell_length_c 13.35286400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Mg3In5
_chemical_formula_sum 'Sr2 Mg3 In5'
_cell_volume 290.16572599
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.00000000 0.75100600 1.0
Sr Sr1 1 0.00000000 0.50000000 0.24899400 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg4 1 0.50000000 0.50000000 0.50000000 1.0
In In5 1 0.50000000 0.00000000 0.14318200 1.0
In In6 1 0.00000000 0.50000000 0.64006300 1.0
In In7 1 0.00000000 0.50000000 0.85681800 1.0
In In8 1 0.50000000 0.00000000 0.35993700 1.0
In In9 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.3308045,
0,
10.028080981183999
],
[
-1.4272061351816235e-16,
2.3308045,
3.324783018816
],
[
0,
0,
6.676432
],
[
0,
0,
0
],
[
2.3308045,
2.3308045,
6.676432
],
[
2.3308045,
0,
1.9118897732480002
],
[
-1.4272061351816235e-16,
2.3308045,
8.546674190432
],
[
-1.4272061351816235e-16,
2.3308045,
11.440974226752
],
[
2.3308045,
0,
4.806189809568
],
[
2.3308045,
2.3308045,
2.854412270363247e-16
]
] |
[
[
4.661609,
0,
2.854412270363247e-16
],
[
-2.854412270363247e-16,
4.661609,
2.854412270363247e-16
],
[
0,
0,
13.352864
]
] |
[
38,
38,
12,
12,
12,
49,
49,
49,
49,
49
] |
[
1,
1,
1
] | -0.290455
| 0
| 0.010674
| 115
| 115
|
[
"In",
"Mg",
"Sr"
] |
mp-1222530
|
mp-1222530
|
LiFe2Rh3O8
|
# generated using pymatgen
data_LiFe2Rh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99243790
_cell_length_b 5.99243790
_cell_length_c 5.99243774
_cell_angle_alpha 61.61836375
_cell_angle_beta 61.61836375
_cell_angle_gamma 61.61836592
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2Rh3O8
_chemical_formula_sum 'Li1 Fe2 Rh3 O8'
_cell_volume 157.68131418
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24711000 0.24711000 0.24711000 1
Fe Fe1 1 0.62260400 0.62260400 0.62260400 1
Fe Fe2 1 0.00376100 0.00376100 0.00376100 1
Rh Rh3 1 0.62337000 0.62337000 0.13016900 1
Rh Rh4 1 0.13016900 0.62337000 0.62337000 1
Rh Rh5 1 0.62337000 0.13016900 0.62337000 1
O O6 1 0.38748400 0.38748400 0.38748400 1
O O7 1 0.38699600 0.38699600 0.84154600 1
O O8 1 0.84154600 0.38699600 0.38699600 1
O O9 1 0.38699600 0.84154600 0.38699600 1
O O10 1 0.86763800 0.86763800 0.86763800 1
O O11 1 0.86757500 0.86757500 0.39380600 1
O O12 1 0.39380600 0.86757500 0.86757500 1
O O13 1 0.86757500 0.39380600 0.86757500 1
|
# generated using pymatgen
data_LiFe2Rh3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13841986
_cell_length_b 6.13841986
_cell_length_c 14.49631708
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiFe2Rh3O8
_chemical_formula_sum 'Li3 Fe6 Rh9 O24'
_cell_volume 473.04394897
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.91377667 1.0
Li Li1 1 0.00000000 0.00000000 0.24711000 1.0
Li Li2 1 0.66666667 0.33333333 0.58044333 1.0
Fe Fe3 1 0.33333333 0.66666667 0.28927067 1.0
Fe Fe4 1 0.33333333 0.66666667 0.67042767 1.0
Fe Fe5 1 0.00000000 0.00000000 0.62260400 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00376100 1.0
Fe Fe7 1 0.66666667 0.33333333 0.95593733 1.0
Fe Fe8 1 0.66666667 0.33333333 0.33709433 1.0
Rh Rh9 1 0.49773367 0.99546733 0.12563633 1.0
Rh Rh10 1 0.00453267 0.50226633 0.12563633 1.0
Rh Rh11 1 0.49773367 0.50226633 0.12563633 1.0
Rh Rh12 1 0.16440033 0.32880067 0.45896967 1.0
Rh Rh13 1 0.67119933 0.83559967 0.45896967 1.0
Rh Rh14 1 0.16440033 0.83559967 0.45896967 1.0
Rh Rh15 1 0.83106700 0.66213400 0.79230300 1.0
Rh Rh16 1 0.33786600 0.16893300 0.79230300 1.0
Rh Rh17 1 0.83106700 0.16893300 0.79230300 1.0
O O18 1 0.33333333 0.66666667 0.05415067 1.0
O O19 1 0.18181667 0.36363333 0.20517933 1.0
O O20 1 0.63636667 0.81818333 0.20517933 1.0
O O21 1 0.18181667 0.81818333 0.20517933 1.0
O O22 1 0.33333333 0.66666667 0.53430467 1.0
O O23 1 0.49125633 0.98251267 0.37631867 1.0
O O24 1 0.01748733 0.50874367 0.37631867 1.0
O O25 1 0.49125633 0.50874367 0.37631867 1.0
O O26 1 0.00000000 0.00000000 0.38748400 1.0
O O27 1 0.84848333 0.69696667 0.53851267 1.0
O O28 1 0.30303333 0.15151667 0.53851267 1.0
O O29 1 0.84848333 0.15151667 0.53851267 1.0
O O30 1 0.00000000 0.00000000 0.86763800 1.0
O O31 1 0.15792300 0.31584600 0.70965200 1.0
O O32 1 0.68415400 0.84207700 0.70965200 1.0
O O33 1 0.15792300 0.84207700 0.70965200 1.0
O O34 1 0.66666667 0.33333333 0.72081733 1.0
O O35 1 0.51515000 0.03030000 0.87184600 1.0
O O36 1 0.96970000 0.48485000 0.87184600 1.0
O O37 1 0.51515000 0.48485000 0.87184600 1.0
O O38 1 0.66666667 0.33333333 0.20097133 1.0
O O39 1 0.82458967 0.64917933 0.04298533 1.0
O O40 1 0.35082067 0.17541033 0.04298533 1.0
O O41 1 0.82458967 0.17541033 0.04298533 1.0
|
[
[
5.2482407166280565,
3.757683955770514,
8.800798917114735
],
[
2.630749582930523,
1.8835884314733478,
4.411516035706985
],
[
6.944576343546625,
4.9722420359054595,
11.645391906370739
],
[
2.625409955111138,
1.8797653153340441,
7.358038275144053
],
[
3.463181309530841,
4.3413380346821215,
5.807424775336016
],
[
5.225640924645365,
1.8797653153340446,
5.807424775336015
],
[
4.2697225501549365,
3.0570754636835824,
7.15991731795541
],
[
4.273124297381909,
3.059511078143086,
4.441759148757877
],
[
3.5010071095589397,
0.790846011406262,
5.8708547230526245
],
[
1.8766673007379786,
3.0595110781430863,
5.8708547230526245
],
[
0.9226681689680071,
0.6606204940345829,
1.547226482311015
],
[
0.9231073289583742,
0.660934927868494,
4.386994147354154
],
[
1.7278706948316553,
3.0255222780012367,
2.8974744440474827
],
[
3.4208898277879816,
0.660934927868494,
2.8974744440474827
]
] |
[
[
5.272152671089935,
0,
2.8484589163397933
],
[
1.6986408268022624,
4.991013236688645,
2.8484589163397933
],
[
0,
0,
5.99243774
]
] |
[
3,
26,
26,
45,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.436817
| 0.8435
| 0.011429
| 160
| 160
|
[
"Fe",
"Li",
"O",
"Rh"
] |
mp-1105965
|
mp-1105965
|
Er5Tl3
|
# generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93149786
_cell_length_b 8.93149786
_cell_length_c 6.70408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999896
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Tl3
_chemical_formula_sum 'Er10 Tl6'
_cell_volume 463.14708990
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Er Er1 1 0.33333300 0.66666700 0.00000000 1
Er Er2 1 0.33333300 0.66666700 0.50000000 1
Er Er3 1 0.66666700 0.33333300 0.50000000 1
Er Er4 1 0.76308700 0.76308700 0.75000000 1
Er Er5 1 0.23691300 0.00000000 0.75000000 1
Er Er6 1 0.00000000 0.23691300 0.75000000 1
Er Er7 1 0.23691300 0.23691300 0.25000000 1
Er Er8 1 0.76308700 0.00000000 0.25000000 1
Er Er9 1 0.00000000 0.76308700 0.25000000 1
Tl Tl10 1 0.40094000 0.40094000 0.75000000 1
Tl Tl11 1 0.59906000 0.00000000 0.75000000 1
Tl Tl12 1 0.00000000 0.59906000 0.75000000 1
Tl Tl13 1 0.59906000 0.59906000 0.25000000 1
Tl Tl14 1 0.40094000 0.00000000 0.25000000 1
Tl Tl15 1 0.00000000 0.40094000 0.25000000 1
|
# generated using pymatgen
data_Er5Tl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.93149786
_cell_length_b 8.93149786
_cell_length_c 6.70408800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5Tl3
_chemical_formula_sum 'Er10 Tl6'
_cell_volume 463.14708507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Er Er1 1 0.33333333 0.66666667 0.00000000 1.0
Er Er2 1 0.33333333 0.66666667 0.50000000 1.0
Er Er3 1 0.66666667 0.33333333 0.50000000 1.0
Er Er4 1 0.76308700 0.76308700 0.75000000 1.0
Er Er5 1 0.23691300 0.00000000 0.75000000 1.0
Er Er6 1 0.00000000 0.23691300 0.75000000 1.0
Er Er7 1 0.23691300 0.23691300 0.25000000 1.0
Er Er8 1 0.76308700 0.00000000 0.25000000 1.0
Er Er9 1 0.00000000 0.76308700 0.25000000 1.0
Tl Tl10 1 0.40094000 0.40094000 0.75000000 1.0
Tl Tl11 1 0.59906000 0.00000000 0.75000000 1.0
Tl Tl12 1 0.00000000 0.59906000 0.75000000 1.0
Tl Tl13 1 0.59906000 0.59906000 0.25000000 1.0
Tl Tl14 1 0.40094000 0.00000000 0.25000000 1.0
Tl Tl15 1 0.00000000 0.40094000 0.25000000 1.0
|
[
[
6.7040880000000005,
2.578301373888684,
4.46574888320016
],
[
6.704088000000001,
5.1566027477773675,
-9.35996815041954e-8
],
[
3.3520440000000016,
5.1566027477773675,
-9.35996819482846e-8
],
[
3.3520440000000007,
2.578301373888684,
4.46574888320016
],
[
1.676022,
1.8324993401762697,
7.873503850484438
],
[
1.6760220000000021,
5.902404781489782,
3.407754846609859
],
[
1.6760220000000028,
7.734904121666052,
-2.349761117893343
],
[
5.028066000000003,
5.902404781489782,
-3.4077550608839604
],
[
5.028066000000001,
1.8324993401762697,
1.0579939429906182
],
[
5.028066000000003,
7.734904121666052,
2.3497608370942964
],
[
1.6760220000000017,
4.633671663125265,
6.256246221886462
],
[
1.676022000000001,
3.1012324585407867,
1.7904973197024152
],
[
1.6760220000000028,
7.734904121666051,
0.8847540376120782
],
[
5.028066000000001,
3.1012324585407867,
-1.790497432285984
],
[
5.028066000000002,
4.633671663125265,
2.6752514698980616
],
[
5.028066000000003,
7.734904121666052,
-0.884754318411123
]
] |
[
[
6.704088,
0,
4.10506995520109e-16
],
[
2.9613611809411693e-15,
7.734904121666052,
-4.465749070399523
],
[
0,
0,
8.93149786
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.292315
| 0
| 0
| 193
| 193
|
[
"Er",
"Tl"
] |
mp-1216789
|
mp-1216789
|
V2Fe(CuO2)3
|
# generated using pymatgen
data_V2Fe(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01598715
_cell_length_b 6.01598715
_cell_length_c 9.09366406
_cell_angle_alpha 60.80670056
_cell_angle_beta 60.80670056
_cell_angle_gamma 28.98384973
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Fe(CuO2)3
_chemical_formula_sum 'V2 Fe1 Cu3 O6'
_cell_volume 137.76229483
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33617600 0.33617600 0.82888800 1
V V1 1 0.66382400 0.66382400 0.17111200 1
Fe Fe2 1 0.00000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.33298400 0.33298400 0.33657600 1
Cu Cu5 1 0.66701600 0.66701600 0.66342400 1
O O6 1 0.18764400 0.18764400 0.30412400 1
O O7 1 0.52593200 0.52593200 0.62386100 1
O O8 1 0.85764300 0.85764300 0.96410200 1
O O9 1 0.81235600 0.81235600 0.69587600 1
O O10 1 0.14235700 0.14235700 0.03589800 1
O O11 1 0.47406800 0.47406800 0.37613900 1
|
# generated using pymatgen
data_V2Fe(CuO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.64915200
_cell_length_b 3.01092400
_cell_length_c 9.09366406
_cell_angle_alpha 90.00000000
_cell_angle_beta 120.25083653
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural V2Fe(CuO2)3
_chemical_formula_sum 'V4 Fe2 Cu6 O12'
_cell_volume 275.52458954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16382400 0.50000000 0.82888800 1.0
V V1 1 0.83617600 0.50000000 0.17111200 1.0
V V2 1 0.66382400 0.00000000 0.82888800 1.0
V V3 1 0.33617600 0.00000000 0.17111200 1.0
Fe Fe4 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu7 1 0.16701600 0.50000000 0.33657600 1.0
Cu Cu8 1 0.83298400 0.50000000 0.66342400 1.0
Cu Cu9 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu10 1 0.66701600 0.00000000 0.33657600 1.0
Cu Cu11 1 0.33298400 0.00000000 0.66342400 1.0
O O12 1 0.81235600 0.00000000 0.30412400 1.0
O O13 1 0.97406800 0.50000000 0.62386100 1.0
O O14 1 0.14235700 0.00000000 0.96410200 1.0
O O15 1 0.18764400 0.00000000 0.69587600 1.0
O O16 1 0.85764300 0.00000000 0.03589800 1.0
O O17 1 0.02593200 0.50000000 0.37613900 1.0
O O18 1 0.31235600 0.50000000 0.30412400 1.0
O O19 1 0.47406800 0.00000000 0.62386100 1.0
O O20 1 0.64235700 0.50000000 0.96410200 1.0
O O21 1 0.68764400 0.50000000 0.69587600 1.0
O O22 1 0.35764300 0.50000000 0.03589800 1.0
O O23 1 0.52593200 0.00000000 0.37613900 1.0
|
[
[
1.6478363572288086,
2.8693477138029957,
7.483466000623084
],
[
2.620395041901947,
2.883615061485712,
2.3455733052820285
],
[
0.6549211435154375,
2.876481387644353,
4.634520906946807
],
[
0,
0,
0
],
[
2.2916062883561352,
5.738327237988372,
4.082518706906876
],
[
1.9766251107746204,
0.014635537300333776,
5.746520598998238
],
[
0.9750436856655241,
1.8443308302042556,
2.9433578986397904
],
[
1.9806606101318511,
1.8655420039567445,
5.725201615376658
],
[
2.9571928685982205,
1.8444689013108608,
8.660695590285702
],
[
3.2931877134652314,
3.9086319450844513,
6.885681407265321
],
[
1.3110385305325347,
3.908493873977843,
1.1683437156194112
],
[
2.287570788998904,
3.887420771331962,
4.1038376905284535
]
] |
[
[
2.958389112099881,
0,
0.5599974920114994
],
[
1.309842287030875,
5.752962775288706,
1.1746633041911718
],
[
0,
0,
8.094378509702441
]
] |
[
23,
23,
26,
29,
29,
29,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.654885
| 0.718
| 0.025625
| 12
| 12
|
[
"Cu",
"Fe",
"O",
"V"
] |
mp-753397
|
mp-753397
|
Ga2CuO4
|
# generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.95704653
_cell_length_b 5.95704653
_cell_length_c 5.95704653
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuO4
_chemical_formula_sum 'Ga4 Cu2 O8'
_cell_volume 149.47824151
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga Ga0 1 0.62500000 0.62500000 0.62500000 1
Ga Ga1 1 0.12500000 0.62500000 0.62500000 1
Ga Ga2 1 0.62500000 0.62500000 0.12500000 1
Ga Ga3 1 0.62500000 0.12500000 0.62500000 1
Cu Cu4 1 0.25000000 0.25000000 0.25000000 1
Cu Cu5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.38633500 0.84099400 0.38633500 1
O O7 1 0.38633500 0.38633500 0.84099400 1
O O8 1 0.86366500 0.86366500 0.40900600 1
O O9 1 0.86366500 0.40900600 0.86366500 1
O O10 1 0.40900600 0.86366500 0.86366500 1
O O11 1 0.86366500 0.86366500 0.86366500 1
O O12 1 0.84099400 0.38633500 0.38633500 1
O O13 1 0.38633500 0.38633500 0.38633500 1
|
# generated using pymatgen
data_Ga2CuO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42453599
_cell_length_b 8.42453599
_cell_length_c 8.42453599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2CuO4
_chemical_formula_sum 'Ga16 Cu8 O32'
_cell_volume 597.91296485
_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
Ga Ga0 1 0.12500000 0.12500000 0.12500000 1.0
Ga Ga1 1 0.37500000 0.62500000 0.87500000 1.0
Ga Ga2 1 0.12500000 0.87500000 0.87500000 1.0
Ga Ga3 1 0.37500000 0.37500000 0.12500000 1.0
Ga Ga4 1 0.12500000 0.62500000 0.62500000 1.0
Ga Ga5 1 0.37500000 0.12500000 0.37500000 1.0
Ga Ga6 1 0.12500000 0.37500000 0.37500000 1.0
Ga Ga7 1 0.37500000 0.87500000 0.62500000 1.0
Ga Ga8 1 0.62500000 0.12500000 0.62500000 1.0
Ga Ga9 1 0.87500000 0.62500000 0.37500000 1.0
Ga Ga10 1 0.62500000 0.87500000 0.37500000 1.0
Ga Ga11 1 0.87500000 0.37500000 0.62500000 1.0
Ga Ga12 1 0.62500000 0.62500000 0.12500000 1.0
Ga Ga13 1 0.87500000 0.12500000 0.87500000 1.0
Ga Ga14 1 0.62500000 0.37500000 0.87500000 1.0
Ga Ga15 1 0.87500000 0.87500000 0.12500000 1.0
Cu Cu16 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu17 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu18 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu19 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu20 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu21 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu22 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu23 1 0.00000000 0.50000000 0.00000000 1.0
O O24 1 0.11366467 0.11366467 0.88633533 1.0
O O25 1 0.38633533 0.61366467 0.11366467 1.0
O O26 1 0.36366467 0.13633533 0.13633533 1.0
O O27 1 0.13633533 0.13633533 0.36366467 1.0
O O28 1 0.13633533 0.36366467 0.13633533 1.0
O O29 1 0.36366467 0.36366467 0.36366467 1.0
O O30 1 0.11366467 0.88633533 0.11366467 1.0
O O31 1 0.38633533 0.38633533 0.88633533 1.0
O O32 1 0.11366467 0.61366467 0.38633533 1.0
O O33 1 0.38633533 0.11366467 0.61366467 1.0
O O34 1 0.36366467 0.63633533 0.63633533 1.0
O O35 1 0.13633533 0.63633533 0.86366467 1.0
O O36 1 0.13633533 0.86366467 0.63633533 1.0
O O37 1 0.36366467 0.86366467 0.86366467 1.0
O O38 1 0.11366467 0.38633533 0.61366467 1.0
O O39 1 0.38633533 0.88633533 0.38633533 1.0
O O40 1 0.61366467 0.11366467 0.38633533 1.0
O O41 1 0.88633533 0.61366467 0.61366467 1.0
O O42 1 0.86366467 0.13633533 0.63633533 1.0
O O43 1 0.63633533 0.13633533 0.86366467 1.0
O O44 1 0.63633533 0.36366467 0.63633533 1.0
O O45 1 0.86366467 0.36366467 0.86366467 1.0
O O46 1 0.61366467 0.88633533 0.61366467 1.0
O O47 1 0.88633533 0.38633533 0.38633533 1.0
O O48 1 0.61366467 0.61366467 0.88633533 1.0
O O49 1 0.88633533 0.11366467 0.11366467 1.0
O O50 1 0.86366467 0.63633533 0.13633533 1.0
O O51 1 0.63633533 0.63633533 0.36366467 1.0
O O52 1 0.63633533 0.86366467 0.13633533 1.0
O O53 1 0.86366467 0.86366467 0.36366467 1.0
O O54 1 0.61366467 0.38633533 0.11366467 1.0
O O55 1 0.88633533 0.88633533 0.88633533 1.0
|
[
[
5.15895362650594,
1.82396554656464,
5.957046529999999
],
[
2.5794768132529704,
1.8239655465646396,
7.446308162499999
],
[
3.4393024176706253,
4.255919608650828,
5.957046529999999
],
[
2.5794768132529695,
1.8239655465646405,
4.467784897499999
],
[
5.158953626505939,
3.6479310931292805,
8.935569795
],
[
0,
0,
0
],
[
4.2211538773260635,
2.9848101790202395,
7.311258939141634
],
[
3.439298978368208,
0.773390575192152,
5.957046529999999
],
[
1.71965464813773,
2.8745405179371275,
2.978523264999999
],
[
0.9377997491798762,
0.6631209141090406,
1.6243108558583648
],
[
0.9377997491798762,
0.6631209141090406,
4.3327356741416345
],
[
3.2833644460534415,
0.6631209141090391,
2.9785232649999998
],
[
4.2211538773260635,
2.98481017902024,
4.602834120858364
],
[
1.875589180452499,
2.98481017902024,
5.957046529999999
]
] |
[
[
5.15895362650594,
0,
2.9785232649999998
],
[
1.719651208835312,
4.863908124172375,
2.9785232649999993
],
[
0,
0,
5.9570465299999995
]
] |
[
31,
31,
31,
31,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.814332
| 0
| 0.07575
| 227
| 227
|
[
"Cu",
"Ga",
"O"
] |
mp-977418
|
mp-977418
|
LiMgAu2
|
# generated using pymatgen
data_LiMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.57169141
_cell_length_b 4.57169141
_cell_length_c 4.57169141
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgAu2
_chemical_formula_sum 'Li1 Mg1 Au2'
_cell_volume 67.56405806
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Mg Mg1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiMgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46534800
_cell_length_b 6.46534800
_cell_length_c 6.46534800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMgAu2
_chemical_formula_sum 'Li4 Mg4 Au8'
_cell_volume 270.25623161
_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
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg6 1 0.50000000 0.00000000 0.50000000 1.0
Mg Mg7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.6394672662153997,
1.8663852026608285,
4.57169141
],
[
0,
0,
0
],
[
1.3197336331076999,
0.9331926013304143,
2.285845704999999
],
[
3.959200899323099,
2.799577803991242,
6.8575371149999995
]
] |
[
[
3.9592008993230996,
0,
2.2858457049999994
],
[
1.3197336331076992,
3.7327704053216553,
2.2858457049999994
],
[
0,
0,
4.57169141
]
] |
[
3,
12,
79,
79
] |
[
1,
1,
1
] | -0.586752
| 0
| 0
| 225
| 225
|
[
"Li",
"Mg",
"Au"
] |
mp-1214019
|
mp-1214019
|
Ca3Ge4Au7
|
# generated using pymatgen
data_Ca3Ge4Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52444800
_cell_length_b 8.55935943
_cell_length_c 8.55935943
_cell_angle_alpha 69.21763627
_cell_angle_beta 74.67473917
_cell_angle_gamma 74.67473917
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ge4Au7
_chemical_formula_sum 'Ca3 Ge4 Au7'
_cell_volume 293.49250032
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00126900 0.99873100 1
Ca Ca1 1 0.31007500 0.69148500 0.68836600 1
Ca Ca2 1 0.68992500 0.31163400 0.30851500 1
Ge Ge3 1 0.13202800 0.14045100 0.59549300 1
Ge Ge4 1 0.86797200 0.40450700 0.85954900 1
Ge Ge5 1 0.32132300 0.03537200 0.32198100 1
Ge Ge6 1 0.67867700 0.67801900 0.96462800 1
Au Au7 1 0.34037300 0.27776700 0.04148800 1
Au Au8 1 0.65962700 0.95851200 0.72223300 1
Au Au9 1 0.50000000 0.69745300 0.30254700 1
Au Au10 1 0.13437900 0.60631600 0.12492700 1
Au Au11 1 0.86562100 0.87507300 0.39368400 1
Au Au12 1 0.50000000 0.31023600 0.68976400 1
Au Au13 1 0.00000000 0.50007500 0.49992500 1
|
# generated using pymatgen
data_Ca3Ge4Au7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52444800
_cell_length_b 9.72292600
_cell_length_c 13.34333600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ge4Au7
_chemical_formula_sum 'Ca6 Ge8 Au14'
_cell_volume 586.98500083
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00126900 0.00000000 1.0
Ca Ca1 1 0.50000000 0.50155950 0.18992550 1.0
Ca Ca2 1 0.50000000 0.50155950 0.81007450 1.0
Ca Ca3 1 0.50000000 0.50126900 0.50000000 1.0
Ca Ca4 1 0.00000000 0.00155950 0.68992550 1.0
Ca Ca5 1 0.00000000 0.00155950 0.31007450 1.0
Ge Ge6 1 0.00000000 0.27247900 0.86797200 1.0
Ge Ge7 1 0.00000000 0.27247900 0.13202800 1.0
Ge Ge8 1 0.00000000 0.35669550 0.67867650 1.0
Ge Ge9 1 0.00000000 0.35669550 0.32132350 1.0
Ge Ge10 1 0.50000000 0.77247900 0.36797200 1.0
Ge Ge11 1 0.50000000 0.77247900 0.63202800 1.0
Ge Ge12 1 0.50000000 0.85669550 0.17867650 1.0
Ge Ge13 1 0.50000000 0.85669550 0.82132350 1.0
Au Au14 1 0.00000000 0.61813950 0.65962750 1.0
Au Au15 1 0.00000000 0.61813950 0.34037250 1.0
Au Au16 1 0.50000000 0.69745300 0.00000000 1.0
Au Au17 1 0.00000000 0.74069450 0.86562150 1.0
Au Au18 1 0.00000000 0.74069450 0.13437850 1.0
Au Au19 1 0.50000000 0.31023600 0.00000000 1.0
Au Au20 1 0.00000000 0.50007500 0.00000000 1.0
Au Au21 1 0.50000000 0.11813950 0.15962750 1.0
Au Au22 1 0.50000000 0.11813950 0.84037250 1.0
Au Au23 1 0.00000000 0.19745300 0.50000000 1.0
Au Au24 1 0.50000000 0.24069450 0.36562150 1.0
Au Au25 1 0.50000000 0.24069450 0.63437850 1.0
Au Au26 1 0.00000000 0.81023600 0.50000000 1.0
Au Au27 1 0.50000000 0.00007500 0.50000000 1.0
|
[
[
0.0019204500068162268,
0.00997185847869822,
8.552351587647774
],
[
2.3994954776754533,
5.433719905549755,
8.362818141871955
],
[
3.482144757483931,
2.448833841726274,
4.412145995558344
],
[
0.7886650094650753,
1.1036702089768666,
5.681471416725621
],
[
4.399614078670724,
3.1786340091747687,
9.623610971247235
],
[
1.4556436475690577,
0.27795475028251654,
3.247616034455318
],
[
3.9875346966723977,
5.32790347822576,
11.127323003704625
],
[
1.9055996895495038,
2.18270544842598,
1.6057153753668034
],
[
4.328894858918999,
7.532029955976351,
9.881661273611833
],
[
3.237276913017245,
5.48061671516431,
5.3056926551407555
],
[
1.5039437954949253,
4.764458112979031,
3.0713828881149547
],
[
5.101489682186127,
6.876362580401803,
7.062414376344951
],
[
2.651279363537845,
2.4378482955062424,
7.444034414086491
],
[
0.7567919914567571,
3.9296116065681743,
5.797778055461206
]
] |
[
[
4.363563095374131,
0,
1.195803837338274
],
[
1.513356979366609,
7.858044506460379,
3.037025031082249
],
[
0,
0,
8.55935943
]
] |
[
20,
20,
20,
32,
32,
32,
32,
79,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.504392
| 0
| 0
| 44
| 44
|
[
"Au",
"Ca",
"Ge"
] |
mp-2499
|
mp-2499
|
BaSi
|
# generated using pymatgen
data_BaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56749481
_cell_length_b 6.56749481
_cell_length_c 4.15761700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.67329708
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi
_chemical_formula_sum 'Ba2 Si2'
_cell_volume 127.52380342
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13960500 0.86039500 0.25000000 1
Ba Ba1 1 0.86039500 0.13960500 0.75000000 1
Si Si2 1 0.44242100 0.55757900 0.25000000 1
Si Si3 1 0.55757900 0.44242100 0.75000000 1
|
# generated using pymatgen
data_BaSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06112000
_cell_length_b 12.12076799
_cell_length_c 4.15761700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSi
_chemical_formula_sum 'Ba4 Si4'
_cell_volume 255.04760647
_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 0.36039500 0.75000000 1.0
Ba Ba1 1 0.00000000 0.13960500 0.25000000 1.0
Ba Ba2 1 0.00000000 0.86039500 0.75000000 1.0
Ba Ba3 1 0.50000000 0.63960500 0.25000000 1.0
Si Si4 1 0.50000000 0.05757900 0.75000000 1.0
Si Si5 1 0.00000000 0.44242100 0.25000000 1.0
Si Si6 1 0.00000000 0.55757900 0.75000000 1.0
Si Si7 1 0.50000000 0.94242100 0.25000000 1.0
|
[
[
3.1182127500000005,
4.018323679163564,
3.0559025936500093
],
[
1.03940425,
0.652000624398828,
1.561462345244405
],
[
3.1182127500000005,
2.604074754856015,
-0.33105189607120156
],
[
1.0394042500000003,
2.0662495487063763,
4.948416834965616
]
] |
[
[
4.157617,
0,
2.545806175565311e-16
],
[
7.510454293893944e-16,
4.670324303562391,
-1.9501298711055868
],
[
0,
0,
6.56749481
]
] |
[
56,
56,
14,
14
] |
[
1,
1,
1
] | -0.385984
| 0
| 0
| 63
| 63
|
[
"Ba",
"Si"
] |
mp-22125
|
mp-22125
|
Np(CoGe)2
|
# generated using pymatgen
data_Np(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01580706
_cell_length_b 4.01580712
_cell_length_c 5.62210090
_cell_angle_alpha 110.92494289
_cell_angle_beta 110.92494443
_cell_angle_gamma 90.00000865
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(CoGe)2
_chemical_formula_sum 'Np1 Co2 Ge2'
_cell_volume 78.25136933
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.25000000 0.75000000 0.50000000 1
Co Co2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62723300 0.62723300 0.25446600 1
Ge Ge4 1 0.37276700 0.37276700 0.74553400 1
|
# generated using pymatgen
data_Np(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01580709
_cell_length_b 4.01580709
_cell_length_c 9.70456911
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Np(CoGe)2
_chemical_formula_sum 'Np2 Co4 Ge4'
_cell_volume 156.50273855
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.00000000 0.50000000 0.25000000 1.0
Co Co3 1 0.50000000 0.00000000 0.25000000 1.0
Co Co4 1 0.50000000 0.00000000 0.75000000 1.0
Co Co5 1 0.00000000 0.50000000 0.75000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.12723300 1.0
Ge Ge7 1 0.00000000 0.00000000 0.37276700 1.0
Ge Ge8 1 0.00000000 0.00000000 0.62723300 1.0
Ge Ge9 1 0.50000000 0.50000000 0.87276700 1.0
|
[
[
0,
0,
0
],
[
2.676122604165258,
0.9276641513061095,
1.376826124847587
],
[
0.5264461251943315,
2.782992453918329,
1.3768260523708498
],
[
2.008756791822403,
2.3274462744647404,
-0.36855223861091585
],
[
1.1938119375371863,
1.3832103307596981,
3.1222044158293536
]
] |
[
[
3.7509608436507214,
0,
-1.43422438078627
],
[
-0.5483921142911315,
3.7106566052244383,
-1.4342245257397443
],
[
0,
0,
5.622101083744451
]
] |
[
93,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.264415
| 0
| 0
| 139
| 139
|
[
"Co",
"Ge",
"Np"
] |
mp-989577
|
mp-989577
|
LiTl2GaF6
|
# generated using pymatgen
data_LiTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91884014
_cell_length_b 5.91884014
_cell_length_c 5.91884014
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl2GaF6
_chemical_formula_sum 'Li1 Tl2 Ga1 F6'
_cell_volume 146.62054635
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Tl Tl1 1 0.25000000 0.25000000 0.25000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
F F4 1 0.26713600 0.73286400 0.73286400 1
F F5 1 0.26713600 0.73286400 0.26713600 1
F F6 1 0.73286400 0.26713600 0.73286400 1
F F7 1 0.73286400 0.73286400 0.26713600 1
F F8 1 0.26713600 0.26713600 0.73286400 1
F F9 1 0.73286400 0.26713600 0.26713600 1
|
# generated using pymatgen
data_LiTl2GaF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37050400
_cell_length_b 8.37050400
_cell_length_c 8.37050400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiTl2GaF6
_chemical_formula_sum 'Li4 Tl8 Ga4 F24'
_cell_volume 586.48218531
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Li Li2 1 0.50000000 0.00000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl4 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl5 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl6 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl7 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl8 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.25000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.25000000 0.75000000 0.25000000 1.0
Ga Ga12 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.00000000 0.00000000 1.0
F F16 1 0.00000000 0.73286400 0.00000000 1.0
F F17 1 0.00000000 0.50000000 0.76713600 1.0
F F18 1 0.00000000 0.50000000 0.23286400 1.0
F F19 1 0.73286400 0.00000000 0.00000000 1.0
F F20 1 0.76713600 0.50000000 0.00000000 1.0
F F21 1 0.00000000 0.26713600 0.00000000 1.0
F F22 1 0.00000000 0.23286400 0.50000000 1.0
F F23 1 0.00000000 0.00000000 0.26713600 1.0
F F24 1 0.00000000 0.00000000 0.73286400 1.0
F F25 1 0.73286400 0.50000000 0.50000000 1.0
F F26 1 0.76713600 0.00000000 0.50000000 1.0
F F27 1 0.00000000 0.76713600 0.50000000 1.0
F F28 1 0.50000000 0.73286400 0.50000000 1.0
F F29 1 0.50000000 0.50000000 0.26713600 1.0
F F30 1 0.50000000 0.50000000 0.73286400 1.0
F F31 1 0.23286400 0.00000000 0.50000000 1.0
F F32 1 0.26713600 0.50000000 0.50000000 1.0
F F33 1 0.50000000 0.26713600 0.50000000 1.0
F F34 1 0.50000000 0.23286400 0.00000000 1.0
F F35 1 0.50000000 0.00000000 0.76713600 1.0
F F36 1 0.50000000 0.00000000 0.23286400 1.0
F F37 1 0.23286400 0.50000000 0.00000000 1.0
F F38 1 0.26713600 0.00000000 0.00000000 1.0
F F39 1 0.50000000 0.76713600 0.00000000 1.0
|
[
[
0,
0,
0
],
[
5.1258659221790435,
3.624534553025838,
8.87826021
],
[
1.7086219740596793,
1.208178184341947,
2.9594200699999997
],
[
3.4172439481193613,
2.4163563686838927,
5.91884014
],
[
4.212997042854228,
1.2909915498094804,
7.29712493036096
],
[
2.6214908533844943,
3.541721187558303,
7.29712493036096
],
[
4.212997042854228,
1.2909915498094804,
4.54055534963904
],
[
5.008750137589096,
3.5417211875583043,
5.91884014
],
[
1.8257377586496273,
1.2909915498094804,
5.9188401399999995
],
[
2.6214908533844943,
3.541721187558303,
4.54055534963904
]
] |
[
[
5.1258659221790435,
0,
2.9594200700000006
],
[
1.7086219740596813,
4.832712737367784,
2.9594200700000006
],
[
0,
0,
5.91884014
]
] |
[
3,
81,
81,
31,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.649131
| 4.2919
| 0.00194
| 225
| 225
|
[
"F",
"Ga",
"Li",
"Tl"
] |
mp-1104657
|
mp-1104657
|
Eu(InSe2)2
|
# generated using pymatgen
data_Eu(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.57321391
_cell_length_b 6.57321391
_cell_length_c 11.26526700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 116.87748466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(InSe2)2
_chemical_formula_sum 'Eu2 In4 Se8'
_cell_volume 434.16001695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.75000000 1
Eu Eu1 1 0.50000000 0.50000000 0.25000000 1
In In2 1 0.77107600 0.23056400 0.50000000 1
In In3 1 0.22892400 0.76943600 0.50000000 1
In In4 1 0.76943600 0.22892400 0.00000000 1
In In5 1 0.23056400 0.77107600 0.00000000 1
Se Se6 1 0.35685700 0.20745500 0.50000000 1
Se Se7 1 0.64314300 0.79254500 0.50000000 1
Se Se8 1 0.79254500 0.64314300 0.00000000 1
Se Se9 1 0.20745500 0.35685700 0.00000000 1
Se Se10 1 0.50000000 0.00000000 0.82269100 1
Se Se11 1 0.00000000 0.50000000 0.67730900 1
Se Se12 1 0.50000000 0.00000000 0.17730900 1
Se Se13 1 0.00000000 0.50000000 0.32269100 1
|
# generated using pymatgen
data_Eu(InSe2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88097000
_cell_length_b 11.20182201
_cell_length_c 11.26526700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(InSe2)2
_chemical_formula_sum 'Eu4 In8 Se16'
_cell_volume 868.32003475
_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 0.50000000 0.00000000 0.25000000 1.0
Eu Eu1 1 0.50000000 0.00000000 0.75000000 1.0
Eu Eu2 1 0.00000000 0.50000000 0.25000000 1.0
Eu Eu3 1 0.00000000 0.50000000 0.75000000 1.0
In In4 1 0.50082000 0.72974400 0.00000000 1.0
In In5 1 0.49918000 0.27025600 0.00000000 1.0
In In6 1 0.49918000 0.72974400 0.50000000 1.0
In In7 1 0.50082000 0.27025600 0.50000000 1.0
In In8 1 0.00082000 0.22974400 0.00000000 1.0
In In9 1 0.99918000 0.77025600 0.00000000 1.0
In In10 1 0.99918000 0.22974400 0.50000000 1.0
In In11 1 0.00082000 0.77025600 0.50000000 1.0
Se Se12 1 0.28215600 0.92529900 0.00000000 1.0
Se Se13 1 0.71784400 0.07470100 0.00000000 1.0
Se Se14 1 0.71784400 0.92529900 0.50000000 1.0
Se Se15 1 0.28215600 0.07470100 0.50000000 1.0
Se Se16 1 0.25000000 0.75000000 0.32269100 1.0
Se Se17 1 0.25000000 0.25000000 0.17730900 1.0
Se Se18 1 0.25000000 0.75000000 0.67730900 1.0
Se Se19 1 0.25000000 0.25000000 0.82269100 1.0
Se Se20 1 0.78215600 0.42529900 0.00000000 1.0
Se Se21 1 0.21784400 0.57470100 0.00000000 1.0
Se Se22 1 0.21784400 0.42529900 0.50000000 1.0
Se Se23 1 0.78215600 0.57470100 0.50000000 1.0
Se Se24 1 0.75000000 0.25000000 0.32269100 1.0
Se Se25 1 0.75000000 0.75000000 0.17730900 1.0
Se Se26 1 0.75000000 0.25000000 0.67730900 1.0
Se Se27 1 0.75000000 0.75000000 0.82269100 1.0
|
[
[
1.8007837884796873,
2.931572068785948,
2.8163167500000004
],
[
1.8007837884796873,
2.931572068785948,
8.44895025
],
[
-0.7758186759503933,
4.520929729022388,
5.6326335
],
[
4.377386252909768,
1.3422144085495087,
5.6326335
],
[
-0.7817252467766065,
4.511314172636769,
11.265267
],
[
4.383292823735982,
1.3518299649351266,
4.031533577103673e-16
],
[
0.3031932962291719,
2.092304027501494,
5.6326335
],
[
3.2983742807302043,
3.7708401100704023,
5.632633500000001
],
[
1.8723530706994476,
4.646805570511919,
11.265267
],
[
1.729214506259927,
1.2163385670599778,
11.265267
],
[
-1.4858231665203125,
2.931572068785948,
1.9974332265030008
],
[
3.286606955,
3.4389360046744114e-17,
3.6352002734969995
],
[
-1.4858231665203125,
2.931572068785948,
9.267833773497001
],
[
3.286606955,
3.4389360046744114e-17,
7.630066726502999
]
] |
[
[
6.57321391,
0,
4.024932687496179e-16
],
[
-2.971646333040625,
5.863144137571896,
4.024932687496179e-16
],
[
0,
0,
11.265267
]
] |
[
63,
63,
49,
49,
49,
49,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.21728
| 0
| 0.001532
| 66
| 66
|
[
"Eu",
"In",
"Se"
] |
mp-1380
|
mp-1380
|
Zn3Ru
|
# generated using pymatgen
data_Zn3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24546582
_cell_length_b 8.24546582
_cell_length_c 8.24546582
_cell_angle_alpha 153.39761864
_cell_angle_beta 153.39761864
_cell_angle_gamma 37.97575046
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ru
_chemical_formula_sum 'Zn6 Ru2'
_cell_volume 112.23469122
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62897400 0.62897400 0.00000000 1
Zn Zn1 1 0.37102600 0.37102600 0.00000000 1
Zn Zn2 1 0.00000000 0.50000000 0.50000000 1
Zn Zn3 1 0.50000000 0.00000000 0.50000000 1
Zn Zn4 1 0.25000000 0.75000000 0.50000000 1
Zn Zn5 1 0.75000000 0.25000000 0.50000000 1
Ru Ru6 1 0.88294100 0.88294100 0.00000000 1
Ru Ru7 1 0.11705900 0.11705900 0.00000000 1
|
# generated using pymatgen
data_Zn3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.79406800
_cell_length_b 3.79406800
_cell_length_c 15.59361800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn3Ru
_chemical_formula_sum 'Zn12 Ru4'
_cell_volume 224.46938247
_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 0.50000000 0.50000000 0.87102600 1.0
Zn Zn1 1 0.00000000 0.00000000 0.62897400 1.0
Zn Zn2 1 0.00000000 0.50000000 0.00000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn5 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn6 1 0.00000000 0.00000000 0.37102600 1.0
Zn Zn7 1 0.50000000 0.50000000 0.12897400 1.0
Zn Zn8 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn9 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn10 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn11 1 0.00000000 0.50000000 0.25000000 1.0
Ru Ru12 1 0.50000000 0.50000000 0.61705900 1.0
Ru Ru13 1 0.00000000 0.00000000 0.88294100 1.0
Ru Ru14 1 0.00000000 0.00000000 0.11705900 1.0
Ru Ru15 1 0.50000000 0.50000000 0.38294100 1.0
|
[
[
2.1925558487560606,
2.318723506871217,
1.0288372532976429
],
[
1.2933686071929305,
1.3677937527789703,
5.4708264126551045
],
[
3.5891065681224994,
1.8432586298250937,
6.936114204443506
],
[
1.6397801158009866,
3.6865172596501874,
6.936114204485616
],
[
0.7682990018137391,
2.7648879447376395,
3.2498318329974287
],
[
2.7176254541352525,
0.9216293149125466,
3.249831832955318
],
[
3.077865625060058,
3.2549772357527953,
4.773613553456604
],
[
0.40805883088893297,
0.43154002389739116,
1.7260501124961427
]
] |
[
[
3.6922886802960084,
0,
-0.8729010770657378
],
[
-0.2063642243470177,
3.6865172596501874,
-0.8729010769815169
],
[
0,
0,
8.245465820000002
]
] |
[
30,
30,
30,
30,
30,
30,
44,
44
] |
[
1,
1,
1
] | -0.151523
| 0
| 0
| 139
| 139
|
[
"Zn",
"Ru"
] |
mp-11191
|
mp-11191
|
CrSi2
|
# generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41025313
_cell_length_b 4.41025313
_cell_length_c 6.37054900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998699
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr3 Si6'
_cell_volume 107.30861347
_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
Cr Cr0 1 0.00000000 0.50000000 0.33333300 1
Cr Cr1 1 0.50000000 0.50000000 0.66666700 1
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1
Si Si3 1 0.83383700 0.66767400 0.00000000 1
Si Si4 1 0.16616300 0.83383700 0.66666700 1
Si Si5 1 0.66767400 0.83383700 0.33333300 1
Si Si6 1 0.16616300 0.33232600 0.00000000 1
Si Si7 1 0.83383700 0.16616300 0.66666700 1
Si Si8 1 0.33232600 0.16616300 0.33333300 1
|
# generated using pymatgen
data_CrSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41025313
_cell_length_b 4.41025313
_cell_length_c 6.37054900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrSi2
_chemical_formula_sum 'Cr3 Si6'
_cell_volume 107.30859927
_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
Cr Cr0 1 0.00000000 0.50000000 0.33333333 1.0
Cr Cr1 1 0.50000000 0.50000000 0.66666667 1.0
Cr Cr2 1 0.50000000 0.00000000 0.00000000 1.0
Si Si3 1 0.83383700 0.66767400 0.00000000 1.0
Si Si4 1 0.16616300 0.83383700 0.66666667 1.0
Si Si5 1 0.66767400 0.83383700 0.33333333 1.0
Si Si6 1 0.16616300 0.33232600 0.00000000 1.0
Si Si7 1 0.83383700 0.16616300 0.66666667 1.0
Si Si8 1 0.33232600 0.16616300 0.33333333 1.0
|
[
[
3.3076904979442228,
1.9096954986718517,
4.2470326666666685
],
[
2.205126998629483,
5.383351076408082e-17,
2.1235163333333342
],
[
1.102563499314741,
1.9096954986718508,
6.3705490000000005
],
[
-1.1058954462096713,
3.1847495310520806,
6.370549
],
[
2.205126998629481,
2.5501080647604595,
2.1235163333333347
],
[
1.099231552419812,
0.6346414662916219,
4.247032666666668
],
[
3.311022444839153,
0.6346414662916217,
1.0866043124894813e-15
],
[
3.0451485504335304e-17,
1.2692829325832429,
2.123516333333334
],
[
1.1058954462096697,
3.1847495310520806,
4.247032666666668
]
] |
[
[
4.410253997258966,
0,
1.2493232784989079e-15
],
[
-2.2051269986294844,
3.8193909973437026,
2.700501189542048e-16
],
[
0,
0,
6.370549
]
] |
[
24,
24,
24,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.311966
| 0.4093
| 0.012945
| 181
| 181
|
[
"Cr",
"Si"
] |
mp-555184
|
mp-555184
|
SmTiClO3
|
# generated using pymatgen
data_SmTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30972736
_cell_length_b 5.30972736
_cell_length_c 10.16217241
_cell_angle_alpha 74.57740877
_cell_angle_beta 74.57740877
_cell_angle_gamma 43.95743361
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTiClO3
_chemical_formula_sum 'Sm2 Ti2 Cl2 O6'
_cell_volume 190.51625433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22015900 0.22015900 0.79428300 1
Sm Sm1 1 0.77984100 0.77984100 0.20571700 1
Ti Ti2 1 0.62034400 0.62034400 0.56621500 1
Ti Ti3 1 0.37965600 0.37965600 0.43378500 1
Cl Cl4 1 0.88654300 0.88654300 0.90451200 1
Cl Cl5 1 0.11345700 0.11345700 0.09548800 1
O O6 1 0.16772800 0.16772800 0.56144000 1
O O7 1 0.64881200 0.64881200 0.74115900 1
O O8 1 0.83227200 0.83227200 0.43856000 1
O O9 1 0.42343800 0.42343800 0.62134000 1
O O10 1 0.35118800 0.35118800 0.25884100 1
O O11 1 0.57656200 0.57656200 0.37866000 1
|
# generated using pymatgen
data_SmTiClO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.84766400
_cell_length_b 3.97446000
_cell_length_c 10.16217241
_cell_angle_alpha 90.00000000
_cell_angle_beta 106.66518415
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmTiClO3
_chemical_formula_sum 'Sm4 Ti4 Cl4 O12'
_cell_volume 381.03250869
_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 0.72015900 0.50000000 0.20571700 1.0
Sm Sm1 1 0.27984100 0.50000000 0.79428300 1.0
Sm Sm2 1 0.22015900 0.00000000 0.20571700 1.0
Sm Sm3 1 0.77984100 0.00000000 0.79428300 1.0
Ti Ti4 1 0.12034400 0.50000000 0.43378500 1.0
Ti Ti5 1 0.87965600 0.50000000 0.56621500 1.0
Ti Ti6 1 0.62034400 0.00000000 0.43378500 1.0
Ti Ti7 1 0.37965600 0.00000000 0.56621500 1.0
Cl Cl8 1 0.88654300 0.00000000 0.09548800 1.0
Cl Cl9 1 0.11345700 0.00000000 0.90451200 1.0
Cl Cl10 1 0.38654300 0.50000000 0.09548800 1.0
Cl Cl11 1 0.61345700 0.50000000 0.90451200 1.0
O O12 1 0.16772800 0.00000000 0.43856000 1.0
O O13 1 0.64881200 0.00000000 0.25884100 1.0
O O14 1 0.83227200 0.00000000 0.56144000 1.0
O O15 1 0.92343800 0.50000000 0.37866000 1.0
O O16 1 0.35118800 0.00000000 0.74115900 1.0
O O17 1 0.07656200 0.50000000 0.62134000 1.0
O O18 1 0.66772800 0.50000000 0.43856000 1.0
O O19 1 0.14881200 0.50000000 0.25884100 1.0
O O20 1 0.33227200 0.50000000 0.56144000 1.0
O O21 1 0.42343800 0.00000000 0.37866000 1.0
O O22 1 0.85118800 0.50000000 0.74115900 1.0
O O23 1 0.57656200 0.00000000 0.62134000 1.0
|
[
[
2.2001980791641635,
3.6908855122559454,
9.268632104577739
],
[
3.4506933155030106,
1.131286338316038,
3.013375539851529
],
[
2.756299256796118,
0.9311469178298987,
6.486889766863091
],
[
2.894592137871056,
3.8910249327420847,
5.795117877566176
],
[
4.020510954085918,
1.5546778489681101,
10.30027763834065
],
[
1.6303804405812574,
3.267494001603875,
1.9817300060886185
],
[
0.8344915480807811,
0.4971852064813731,
5.962944068272589
],
[
4.214182719815993,
4.6351535596912505,
9.331488194942155
],
[
4.816399846586393,
4.324986644090609,
6.319063576156679
],
[
2.5827918571275146,
2.564353835384572,
7.354812545987946
],
[
1.4367086748511815,
0.18701829088073277,
2.9505194494871123
],
[
3.0680995375396596,
2.2578180151874117,
4.927195098441322
]
] |
[
[
3.8973452854205433,
0,
0.7791225928715153
],
[
1.7535461092466311,
4.8221718505719835,
1.3656278130697772
],
[
0,
0,
10.137257238487974
]
] |
[
62,
62,
22,
22,
17,
17,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.51057
| 3.2091
| 0
| 12
| 12
|
[
"Cl",
"O",
"Sm",
"Ti"
] |
mp-1018895
|
mp-1018895
|
PrFeSi
|
# generated using pymatgen
data_PrFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07009100
_cell_length_b 4.07009100
_cell_length_c 7.08246100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeSi
_chemical_formula_sum 'Pr2 Fe2 Si2'
_cell_volume 117.32550454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.31330000 1
Pr Pr1 1 0.50000000 0.00000000 0.68670000 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1
Si Si4 1 0.00000000 0.50000000 0.84201400 1
Si Si5 1 0.50000000 0.00000000 0.15798600 1
|
# generated using pymatgen
data_PrFeSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07009100
_cell_length_b 4.07009100
_cell_length_c 7.08246100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeSi
_chemical_formula_sum 'Pr2 Fe2 Si2'
_cell_volume 117.32550454
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.50000000 0.31330000 1.0
Pr Pr1 1 0.50000000 0.00000000 0.68670000 1.0
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.50000000 0.00000000 1.0
Si Si4 1 0.00000000 0.50000000 0.84201400 1.0
Si Si5 1 0.50000000 0.00000000 0.15798600 1.0
|
[
[
-1.2461059788471125e-16,
2.0350455,
2.2189350313000005
],
[
2.0350455,
0,
4.8635259687
],
[
0,
0,
0
],
[
2.0350455,
2.0350455,
2.492211957694225e-16
],
[
-1.2461059788471125e-16,
2.0350455,
5.9635313164540005
],
[
2.0350455,
0,
1.118929683546
]
] |
[
[
4.070091,
0,
2.492211957694225e-16
],
[
-2.492211957694225e-16,
4.070091,
2.492211957694225e-16
],
[
0,
0,
7.082461
]
] |
[
59,
59,
26,
26,
14,
14
] |
[
1,
1,
1
] | -0.533287
| 0
| 0
| 129
| 129
|
[
"Pr",
"Fe",
"Si"
] |
mp-1184322
|
mp-1184322
|
Eu2TlZn
|
# generated using pymatgen
data_Eu2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49362006
_cell_length_b 5.49362006
_cell_length_c 5.49362006
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2TlZn
_chemical_formula_sum 'Eu2 Tl1 Zn1'
_cell_volume 117.23596528
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.25000000 0.25000000 0.25000000 1
Eu Eu1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.50000000 0.50000000 0.50000000 1
Zn Zn3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2TlZn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.76915200
_cell_length_b 7.76915200
_cell_length_c 7.76915200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2TlZn
_chemical_formula_sum 'Eu8 Tl4 Zn4'
_cell_volume 468.94386027
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.75000000 0.25000000 0.75000000 1.0
Eu Eu1 1 0.75000000 0.25000000 0.25000000 1.0
Eu Eu2 1 0.75000000 0.75000000 0.25000000 1.0
Eu Eu3 1 0.75000000 0.75000000 0.75000000 1.0
Eu Eu4 1 0.25000000 0.25000000 0.25000000 1.0
Eu Eu5 1 0.25000000 0.25000000 0.75000000 1.0
Eu Eu6 1 0.25000000 0.75000000 0.75000000 1.0
Eu Eu7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.50000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.00000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.50000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn12 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn13 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn14 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.757614530699791,
3.3641414969294776,
8.240430089999998
],
[
1.5858715102332641,
1.121380498976493,
2.7468100300000002
],
[
3.171743020466527,
2.2427609979529857,
5.49362006
],
[
0,
0,
0
]
] |
[
[
4.757614530699792,
0,
2.7468100299999993
],
[
1.5858715102332628,
4.485521995905969,
2.746810029999999
],
[
0,
0,
5.493620059999999
]
] |
[
63,
63,
81,
30
] |
[
1,
1,
1
] | -0.333548
| 0
| 0
| 225
| 225
|
[
"Eu",
"Tl",
"Zn"
] |
mp-1009083
|
mp-1009083
|
MgSnP2
|
# generated using pymatgen
data_MgSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.17400991
_cell_length_b 7.17400991
_cell_length_c 7.17400991
_cell_angle_alpha 131.24430631
_cell_angle_beta 131.24430631
_cell_angle_gamma 71.42521393
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnP2
_chemical_formula_sum 'Mg2 Sn2 P4'
_cell_volume 204.29460806
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.25000000 0.75000000 0.50000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Sn Sn2 1 0.75000000 0.25000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
P P4 1 0.62751200 0.62500000 0.50251200 1
P P5 1 0.87500000 0.37248800 0.99748800 1
P P6 1 0.37500000 0.87751200 0.00251200 1
P P7 1 0.12248800 0.12500000 0.49748800 1
|
# generated using pymatgen
data_MgSnP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92217800
_cell_length_b 5.92217800
_cell_length_c 11.64994800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSnP2
_chemical_formula_sum 'Mg4 Sn4 P8'
_cell_volume 408.58921564
_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 0.50000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.25000000 1.0
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.75000000 1.0
Sn Sn4 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.75000000 1.0
P P8 1 0.75000000 0.75251200 0.87500000 1.0
P P9 1 0.75251200 0.25000000 0.12500000 1.0
P P10 1 0.24748800 0.75000000 0.12500000 1.0
P P11 1 0.25000000 0.24748800 0.87500000 1.0
P P12 1 0.25000000 0.25251200 0.37500000 1.0
P P13 1 0.25251200 0.75000000 0.62500000 1.0
P P14 1 0.74748800 0.25000000 0.62500000 1.0
P P15 1 0.75000000 0.74748800 0.37500000 1.0
|
[
[
0.5177793907821897,
3.959415346705269,
1.142612441275268
],
[
2.1432450124706546,
2.6396102311368463,
-2.4443925135344364
],
[
3.7687106341591203,
1.3198051155684236,
1.14261244165586
],
[
0,
0,
0
],
[
3.246449551796145,
0.659902557784212,
3.541072733546427
],
[
3.74789626401161,
4.632579306290712,
-2.490324735180218
],
[
1.6102162671650277,
1.9664462715514035,
-0.033651593655873
],
[
-0.03158203309016286,
3.2995127889210574,
3.5533533611519195
]
] |
[
[
5.394176255847585,
0,
-2.444392513153844
],
[
-1.107686230906275,
5.279220462273692,
-2.444392513915028
],
[
0,
0,
7.17400991
]
] |
[
12,
12,
50,
50,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.30968
| 1.2147
| 0.010046
| 122
| 122
|
[
"Mg",
"Sn",
"P"
] |
mp-1214059
|
mp-1214059
|
CaCrO2
|
# generated using pymatgen
data_CaCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21450600
_cell_length_b 6.21453800
_cell_length_c 6.98871431
_cell_angle_alpha 63.60188085
_cell_angle_beta 63.60195867
_cell_angle_gamma 90.00118012
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrO2
_chemical_formula_sum 'Ca4 Cr4 O8'
_cell_volume 209.87598416
_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 0.37500000 0.62499900 0.24999500 1
Ca Ca1 1 0.37499700 0.12499700 0.24999900 1
Ca Ca2 1 0.87500400 0.62499600 0.74999800 1
Ca Ca3 1 0.37500300 0.62500600 0.74999700 1
Cr Cr4 1 0.37498000 0.12499000 0.75002100 1
Cr Cr5 1 0.87500200 0.12499300 0.75000300 1
Cr Cr6 1 0.87500000 0.12500800 0.25000100 1
Cr Cr7 1 0.87499700 0.62500100 0.25000900 1
O O8 1 0.06938400 0.84743500 0.30513800 1
O O9 1 0.62547000 0.84743600 0.30513600 1
O O10 1 0.59743400 0.31937900 0.80514000 1
O O11 1 0.68061900 0.40256700 0.19485900 1
O O12 1 0.59743900 0.87547100 0.80513800 1
O O13 1 0.12453500 0.40256800 0.19485600 1
O O14 1 0.15257000 0.93062200 0.69485400 1
O O15 1 0.15256500 0.37453200 0.69485500 1
|
# generated using pymatgen
data_CaCrO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.21452200
_cell_length_b 6.21452200
_cell_length_c 10.86869200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaCrO2
_chemical_formula_sum 'Ca8 Cr8 O16'
_cell_volume 419.75196835
_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
Ca Ca0 1 0.50000000 0.75000000 0.12500000 1.0
Ca Ca1 1 0.50000000 0.25000000 0.12500000 1.0
Ca Ca2 1 0.25000000 0.00000000 0.37500000 1.0
Ca Ca3 1 0.75000000 0.00000000 0.37500000 1.0
Ca Ca4 1 0.00000000 0.25000000 0.62500000 1.0
Ca Ca5 1 0.00000000 0.75000000 0.62500000 1.0
Ca Ca6 1 0.75000000 0.50000000 0.87500000 1.0
Ca Ca7 1 0.25000000 0.50000000 0.87500000 1.0
Cr Cr8 1 0.75000000 0.50000000 0.37500000 1.0
Cr Cr9 1 0.25000000 0.50000000 0.37500000 1.0
Cr Cr10 1 0.00000000 0.25000000 0.12500000 1.0
Cr Cr11 1 0.00000000 0.75000000 0.12500000 1.0
Cr Cr12 1 0.25000000 0.00000000 0.87500000 1.0
Cr Cr13 1 0.75000000 0.00000000 0.87500000 1.0
Cr Cr14 1 0.50000000 0.75000000 0.62500000 1.0
Cr Cr15 1 0.50000000 0.25000000 0.62500000 1.0
O O16 1 0.22195200 0.00000000 0.15257000 1.0
O O17 1 0.77804800 0.00000000 0.15257000 1.0
O O18 1 0.00000000 0.72195200 0.40257000 1.0
O O19 1 0.77804800 0.50000000 0.09743000 1.0
O O20 1 0.00000000 0.27804800 0.40257000 1.0
O O21 1 0.22195200 0.50000000 0.09743000 1.0
O O22 1 0.50000000 0.27804800 0.34743000 1.0
O O23 1 0.50000000 0.72195200 0.34743000 1.0
O O24 1 0.72195200 0.50000000 0.65257000 1.0
O O25 1 0.27804800 0.50000000 0.65257000 1.0
O O26 1 0.50000000 0.22195200 0.90257000 1.0
O O27 1 0.27804800 0.00000000 0.59743000 1.0
O O28 1 0.50000000 0.77804800 0.90257000 1.0
O O29 1 0.72195200 0.00000000 0.59743000 1.0
O O30 1 0.00000000 0.77804800 0.84743000 1.0
O O31 1 0.00000000 0.22195200 0.84743000 1.0
|
[
[
1.9159854149335194,
0.6743964592807303,
3.860038538770268
],
[
1.2302678224097625,
3.371842028672974,
2.47848165571943
],
[
4.01353011459036,
3.37185281849841,
-2.397461572588613
],
[
1.2303108209735043,
3.3718042642839445,
-1.0158793243191429
],
[
1.91589739981435,
0.674304745764516,
0.3655813449109023
],
[
4.699225360482506,
0.6743856694552931,
-1.01594272051851
],
[
4.013528419890879,
3.3717718948076336,
1.0969476803847182
],
[
4.699216727923615,
0.6743101406772358,
2.478445566198269
],
[
-0.775944835000244,
4.571794700245522,
2.322992737049872
],
[
2.3194798981276343,
4.57180009515824,
0.7864853622250215
],
[
2.124946757739719,
4.723143581648507,
-2.7079670119054504
],
[
3.2365401777399305,
2.171851592711397,
2.633972036885522
],
[
2.887600459866747,
1.723086568053788,
-1.1714426414207972
],
[
0.1411224632945144,
2.1718623825368337,
4.170500540040604
],
[
0.3356486658230191,
2.020524290959285,
0.6761834955173224
],
[
-0.4270036648967362,
5.020575909641285,
-0.8603311231264036
]
] |
[
[
5.566452139660325,
0,
-2.763095257298776
],
[
-1.3714072719637636,
5.39491271843536,
-2.7630854869716392
],
[
0,
0,
6.988755441152641
]
] |
[
20,
20,
20,
20,
24,
24,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.605603
| 0.9952
| 0.071959
| 141
| 141
|
[
"Ca",
"Cr",
"O"
] |
mp-1225928
|
mp-1225928
|
CsMgFeF6
|
# generated using pymatgen
data_CsMgFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44035156
_cell_length_b 7.44035156
_cell_length_c 7.44035156
_cell_angle_alpha 120.45494093
_cell_angle_beta 119.60935960
_cell_angle_gamma 89.94588454
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMgFeF6
_chemical_formula_sum 'Cs2 Mg2 Fe2 F12'
_cell_volume 291.08811175
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.37082900 0.62082900 0.75000000 1
Cs Cs1 1 0.62917100 0.37917100 0.25000000 1
Mg Mg2 1 0.00000000 0.00000000 0.50000000 1
Mg Mg3 1 0.00000000 0.50000000 0.00000000 1
Fe Fe4 1 0.00000000 0.00000000 0.00000000 1
Fe Fe5 1 0.50000000 0.00000000 0.50000000 1
F F6 1 0.31727300 0.06727300 0.25000000 1
F F7 1 0.93363200 0.68363200 0.25000000 1
F F8 1 0.32191200 0.68906900 0.25570300 1
F F9 1 0.93336600 0.06620900 0.24429700 1
F F10 1 0.32191200 0.06620900 0.63284300 1
F F11 1 0.93336600 0.68906900 0.86715700 1
F F12 1 0.68272700 0.93272700 0.75000000 1
F F13 1 0.06636800 0.31636800 0.75000000 1
F F14 1 0.67808800 0.31093100 0.74429700 1
F F15 1 0.06663400 0.93379100 0.75570300 1
F F16 1 0.67808800 0.93379100 0.36715700 1
F F17 1 0.06663400 0.31093100 0.13284300 1
|
# generated using pymatgen
data_CsMgFeF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38913000
_cell_length_b 7.48424000
_cell_length_c 10.52721401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMgFeF6
_chemical_formula_sum 'Cs4 Mg4 Fe4 F24'
_cell_volume 582.17622428
_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 0.25000000 0.87917100 1.0
Cs Cs1 1 0.50000000 0.75000000 0.12082900 1.0
Cs Cs2 1 0.00000000 0.75000000 0.37917100 1.0
Cs Cs3 1 0.00000000 0.25000000 0.62082900 1.0
Mg Mg4 1 0.75000000 0.25000000 0.25000000 1.0
Mg Mg5 1 0.25000000 0.25000000 0.25000000 1.0
Mg Mg6 1 0.25000000 0.75000000 0.75000000 1.0
Mg Mg7 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe9 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe10 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe11 1 0.50000000 0.00000000 0.50000000 1.0
F F12 1 0.00000000 0.25000000 0.93272700 1.0
F F13 1 0.50000000 0.75000000 0.81636800 1.0
F F14 1 0.18857000 0.44427300 0.12236100 1.0
F F15 1 0.31143000 0.55572700 0.62236100 1.0
F F16 1 0.81143000 0.44427300 0.12236100 1.0
F F17 1 0.68857000 0.55572700 0.62236100 1.0
F F18 1 0.00000000 0.75000000 0.06727300 1.0
F F19 1 0.50000000 0.25000000 0.18363200 1.0
F F20 1 0.81143000 0.55572700 0.87763900 1.0
F F21 1 0.68857000 0.44427300 0.37763900 1.0
F F22 1 0.18857000 0.55572700 0.87763900 1.0
F F23 1 0.31143000 0.44427300 0.37763900 1.0
F F24 1 0.50000000 0.75000000 0.43272700 1.0
F F25 1 0.00000000 0.25000000 0.31636800 1.0
F F26 1 0.68857000 0.94427300 0.62236100 1.0
F F27 1 0.81143000 0.05572700 0.12236100 1.0
F F28 1 0.31143000 0.94427300 0.62236100 1.0
F F29 1 0.18857000 0.05572700 0.12236100 1.0
F F30 1 0.50000000 0.25000000 0.56727300 1.0
F F31 1 0.00000000 0.75000000 0.68363200 1.0
F F32 1 0.31143000 0.05572700 0.37763900 1.0
F F33 1 0.18857000 0.94427300 0.87763900 1.0
F F34 1 0.68857000 0.05572700 0.37763900 1.0
F F35 1 0.81143000 0.94427300 0.87763900 1.0
|
[
[
4.260021847234512,
0.7879182988310426,
7.434009063316755
],
[
4.307147815631507,
5.31188969856034,
7.351630925286331
],
[
4.283584831433009,
3.0499039986956915,
3.672644214536911
],
[
1.0766890067820885,
3.0499039986956915,
1.8380789470295438
],
[
0,
0,
0
],
[
1.0766890067820885,
3.049903998695691,
5.558254726794175
],
[
0.8249553099080241,
1.114599615939335,
5.998295621172517
],
[
5.604277611581832,
3.454736055866561,
5.084194492358488
],
[
1.644827928646549,
3.4563586047938686,
7.3711786240331465
],
[
4.803035781672387,
1.0863026066394357,
3.6787441014869358
],
[
5.639722195330694,
3.4563586047938686,
9.656533269072424
],
[
0.8081415149882424,
1.086302606639435,
1.393389456447658
],
[
7.742214352957994,
4.985208381452048,
8.787344367430569
],
[
2.9628920512841868,
2.64507194152482,
9.701445496244597
],
[
6.9223417342194695,
2.643449392597513,
7.414461364569939
],
[
3.7641338811936307,
5.013505390751947,
11.106895887116151
],
[
2.927447467535324,
2.6434493925975135,
5.129106719530662
],
[
7.7590281478777765,
5.013505390751947,
13.392250532155428
]
] |
[
[
6.413791649301841,
0,
3.6691305350147347
],
[
2.153378013564177,
6.099807997391383,
3.6761578940590875
],
[
0,
0,
7.4403515595292635
]
] |
[
55,
55,
12,
12,
26,
26,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.18818
| 3.4449
| 0
| 74
| 74
|
[
"Cs",
"F",
"Fe",
"Mg"
] |
mp-20615
|
mp-20615
|
EuGePd
|
# generated using pymatgen
data_EuGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.07002800
_cell_length_b 6.19557900
_cell_length_c 8.03389267
_cell_angle_alpha 63.10763609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGePd
_chemical_formula_sum 'Eu4 Ge4 Pd4'
_cell_volume 269.45996147
_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 0.36531000 0.20178600 0.61788700 1
Eu Eu1 1 0.86531000 0.79821400 0.88211300 1
Eu Eu2 1 0.63469000 0.79821400 0.38211300 1
Eu Eu3 1 0.13469000 0.20178600 0.11788700 1
Ge Ge4 1 0.36574600 0.77072300 0.04942600 1
Ge Ge5 1 0.86574600 0.22927700 0.45057400 1
Ge Ge6 1 0.63425400 0.22927700 0.95057400 1
Ge Ge7 1 0.13425400 0.77072300 0.54942600 1
Pd Pd8 1 0.10161800 0.60971700 0.31269900 1
Pd Pd9 1 0.60161800 0.39028300 0.18730100 1
Pd Pd10 1 0.89838200 0.39028300 0.68730100 1
Pd Pd11 1 0.39838200 0.60971700 0.81269900 1
|
# generated using pymatgen
data_EuGePd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19557900
_cell_length_b 6.07002800
_cell_length_c 8.03389267
_cell_angle_alpha 90.00000000
_cell_angle_beta 116.89236391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuGePd
_chemical_formula_sum 'Eu4 Ge4 Pd4'
_cell_volume 269.45996154
_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 0.20178600 0.63469000 0.38211300 1.0
Eu Eu1 1 0.79821400 0.13469000 0.11788700 1.0
Eu Eu2 1 0.79821400 0.36531000 0.61788700 1.0
Eu Eu3 1 0.20178600 0.86531000 0.88211300 1.0
Ge Ge4 1 0.77072300 0.63425400 0.95057400 1.0
Ge Ge5 1 0.22927700 0.13425400 0.54942600 1.0
Ge Ge6 1 0.22927700 0.36574600 0.04942600 1.0
Ge Ge7 1 0.77072300 0.86574600 0.45057400 1.0
Pd Pd8 1 0.60971700 0.89838200 0.68730100 1.0
Pd Pd9 1 0.39028300 0.39838200 0.81269900 1.0
Pd Pd10 1 0.39028300 0.10161800 0.31269900 1.0
Pd Pd11 1 0.60971700 0.60161800 0.18730100 1.0
|
[
[
2.2174419286799996,
4.7819099421395785,
2.9919989219209544
],
[
5.25245592868,
3.9689759760367775,
5.293211779774699
],
[
3.8525860713199997,
1.0520140033113246,
2.531474879209481
],
[
0.8175720713199998,
1.8649479694141269,
0.23026202135573678
],
[
2.2200884608879994,
4.784686889937613,
-1.3345650721488183
],
[
5.255102460888,
3.9661990282387425,
2.0105094269570114
],
[
3.8499395391120004,
1.0492370555132904,
6.858038873279254
],
[
0.814925539112,
1.8677249172121615,
3.512964374173424
],
[
0.6168241053039997,
5.381304790067041,
0.45544156051835044
],
[
3.651838105304,
3.3695811281093153,
0.2205027942898432
],
[
5.453203894696,
0.4526191553838635,
5.068032240612085
],
[
2.4181898946960003,
2.464342817341587,
5.302971006840592
]
] |
[
[
6.070028,
0,
3.716820180467405e-16
],
[
-3.572248143132774e-16,
5.833923945450904,
-2.085792545757024
],
[
0,
0,
7.60926634688746
]
] |
[
63,
63,
63,
63,
32,
32,
32,
32,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.767565
| 0
| 0
| 14
| 14
|
[
"Eu",
"Ge",
"Pd"
] |
mp-1102477
|
mp-1102477
|
Eu2Si
|
# generated using pymatgen
data_Eu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93857500
_cell_length_b 7.57694000
_cell_length_c 9.37899400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Si
_chemical_formula_sum 'Eu8 Si4'
_cell_volume 350.95526320
_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 0.25000000 0.51739700 0.81885000 1
Eu Eu1 1 0.25000000 0.01739700 0.68115000 1
Eu Eu2 1 0.75000000 0.48260300 0.18115000 1
Eu Eu3 1 0.75000000 0.98260300 0.31885000 1
Eu Eu4 1 0.25000000 0.65871300 0.42073200 1
Eu Eu5 1 0.25000000 0.15871300 0.07926800 1
Eu Eu6 1 0.75000000 0.34128700 0.57926800 1
Eu Eu7 1 0.75000000 0.84128700 0.92073200 1
Si Si8 1 0.25000000 0.74723200 0.10084000 1
Si Si9 1 0.25000000 0.24723200 0.39916000 1
Si Si10 1 0.75000000 0.25276800 0.89916000 1
Si Si11 1 0.75000000 0.75276800 0.60084000 1
|
# generated using pymatgen
data_Eu2Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93857500
_cell_length_b 7.57694000
_cell_length_c 9.37899400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2Si
_chemical_formula_sum 'Eu8 Si4'
_cell_volume 350.95526320
_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 0.25000000 0.01739700 0.31885000 1.0
Eu Eu1 1 0.25000000 0.51739700 0.18115000 1.0
Eu Eu2 1 0.75000000 0.98260300 0.68115000 1.0
Eu Eu3 1 0.75000000 0.48260300 0.81885000 1.0
Eu Eu4 1 0.25000000 0.15871300 0.92073200 1.0
Eu Eu5 1 0.25000000 0.65871300 0.57926800 1.0
Eu Eu6 1 0.75000000 0.84128700 0.07926800 1.0
Eu Eu7 1 0.75000000 0.34128700 0.42073200 1.0
Si Si8 1 0.25000000 0.24723200 0.60084000 1.0
Si Si9 1 0.25000000 0.74723200 0.89916000 1.0
Si Si10 1 0.75000000 0.75276800 0.39916000 1.0
Si Si11 1 0.75000000 0.25276800 0.10084000 1.0
|
[
[
1.2346437499999998,
3.92028602518,
7.6799892369
],
[
1.23464375,
0.13181602518,
6.388501763100001
],
[
3.7039312499999997,
3.6566539748199998,
1.6990047631000005
],
[
3.7039312499999997,
7.4451239748199995,
2.990492236900001
],
[
1.2346437499999998,
4.99102887822,
3.9460429036080007
],
[
1.23464375,
1.2025588782199998,
0.7434540963920002
],
[
3.70393125,
2.5859111217799997,
5.432951096392001
],
[
3.7039312499999997,
6.37438112178,
8.635539903608
],
[
1.2346437499999996,
5.66173203008,
0.9457777549600005
],
[
1.2346437499999998,
1.87326203008,
3.7437192450400003
],
[
3.70393125,
1.9152079699199998,
8.43321624504
],
[
3.7039312499999997,
5.703677969919999,
5.635274754960001
]
] |
[
[
4.938575,
0,
3.02400503304957e-16
],
[
-4.639537659165773e-16,
7.57694,
4.639537659165773e-16
],
[
0,
0,
9.378994
]
] |
[
63,
63,
63,
63,
63,
63,
63,
63,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.407327
| 0
| 0.002106
| 62
| 62
|
[
"Eu",
"Si"
] |
mp-1210166
|
mp-1210166
|
Nd6Co2Sn
|
# generated using pymatgen
data_Nd6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69196826
_cell_length_b 8.69196826
_cell_length_c 8.69196826
_cell_angle_alpha 113.30110214
_cell_angle_beta 108.55310333
_cell_angle_gamma 106.63378354
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Co2Sn
_chemical_formula_sum 'Nd12 Co4 Sn2'
_cell_volume 503.67530052
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.43564200 0.23090900 0.20473200 1
Nd Nd1 1 0.56435800 0.76909100 0.79526800 1
Nd Nd2 1 0.02617700 0.23090900 0.79526800 1
Nd Nd3 1 0.97382300 0.76909100 0.20473200 1
Nd Nd4 1 0.18432500 0.28854200 0.47286700 1
Nd Nd5 1 0.81567500 0.71145800 0.52713300 1
Nd Nd6 1 0.18432500 0.71145800 0.89578400 1
Nd Nd7 1 0.81567500 0.28854200 0.10421600 1
Nd Nd8 1 0.32296800 0.63658900 0.31362100 1
Nd Nd9 1 0.67703200 0.36341100 0.68637900 1
Nd Nd10 1 0.32296800 0.00934700 0.68637900 1
Nd Nd11 1 0.67703200 0.99065300 0.31362100 1
Co Co12 1 0.35086800 0.00000000 0.35086800 1
Co Co13 1 0.64913200 0.00000000 0.64913200 1
Co Co14 1 0.10889300 0.60889300 0.50000000 1
Co Co15 1 0.89110700 0.39110700 0.50000000 1
Sn Sn16 1 0.50000000 0.50000000 0.00000000 1
Sn Sn17 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd6Co2Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.55671400
_cell_length_b 10.15002000
_cell_length_c 10.38496800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Co2Sn
_chemical_formula_sum 'Nd24 Co8 Sn4'
_cell_volume 1007.35060161
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.20473250 0.23090950 1.0
Nd Nd1 1 0.50000000 0.29526750 0.26909050 1.0
Nd Nd2 1 0.50000000 0.29526750 0.73090950 1.0
Nd Nd3 1 0.00000000 0.20473250 0.76909050 1.0
Nd Nd4 1 0.28854200 0.18432500 0.00000000 1.0
Nd Nd5 1 0.21145800 0.31567500 0.50000000 1.0
Nd Nd6 1 0.71145800 0.18432500 0.00000000 1.0
Nd Nd7 1 0.78854200 0.31567500 0.50000000 1.0
Nd Nd8 1 0.31362100 0.00000000 0.32296800 1.0
Nd Nd9 1 0.18637900 0.50000000 0.17703200 1.0
Nd Nd10 1 0.18637900 0.50000000 0.82296800 1.0
Nd Nd11 1 0.31362100 0.00000000 0.67703200 1.0
Nd Nd12 1 0.50000000 0.70473250 0.73090950 1.0
Nd Nd13 1 0.00000000 0.79526750 0.76909050 1.0
Nd Nd14 1 0.00000000 0.79526750 0.23090950 1.0
Nd Nd15 1 0.50000000 0.70473250 0.26909050 1.0
Nd Nd16 1 0.78854200 0.68432500 0.50000000 1.0
Nd Nd17 1 0.71145800 0.81567500 0.00000000 1.0
Nd Nd18 1 0.21145800 0.68432500 0.50000000 1.0
Nd Nd19 1 0.28854200 0.81567500 0.00000000 1.0
Nd Nd20 1 0.81362100 0.50000000 0.82296800 1.0
Nd Nd21 1 0.68637900 0.00000000 0.67703200 1.0
Nd Nd22 1 0.68637900 0.00000000 0.32296800 1.0
Nd Nd23 1 0.81362100 0.50000000 0.17703200 1.0
Co Co24 1 0.00000000 0.35086800 0.00000000 1.0
Co Co25 1 0.00000000 0.64913200 0.00000000 1.0
Co Co26 1 0.50000000 0.00000000 0.10889300 1.0
Co Co27 1 0.00000000 0.50000000 0.39110700 1.0
Co Co28 1 0.50000000 0.85086800 0.50000000 1.0
Co Co29 1 0.50000000 0.14913200 0.50000000 1.0
Co Co30 1 0.00000000 0.50000000 0.60889300 1.0
Co Co31 1 0.50000000 0.00000000 0.89110700 1.0
Sn Sn32 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn33 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn34 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn35 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.7444687931019998,
5.40841313817781,
5.984646619363072
],
[
5.522929340342832,
1.6238108384410643,
-2.54642410351879
],
[
3.1216847469586377,
5.4084201704017865,
0.7923857764272818
],
[
0.6567758002821931,
1.6238038062170885,
2.645836739417
],
[
2.6091266867318943,
2.0290919706615633,
-0.4235559354380754
],
[
1.1693338605089383,
5.00313200595731,
3.861778451282355
],
[
4.207101885989344,
5.003139038181288,
-2.6454456323509183
],
[
-0.42864133874851273,
2.029084938437585,
6.0836681481952
],
[
-1.8357624706483056,
6.966493779109418,
2.552528774014852
],
[
5.614223017889138,
0.06573019750945634,
0.8856937418294302
],
[
4.03446775764773,
2.555587547567041,
3.0822582876238305
],
[
-0.2560072104068978,
4.476636429051833,
0.35596422822045043
],
[
-1.5705425212428152,
7.032223976618874,
-0.40874649224747645
],
[
5.349003068483647,
2.6103115756249964e-16,
3.8469690080917576
],
[
2.375086755932844,
2.750352022823478,
5.38953813532038
],
[
1.4033737913079878,
4.281871953795395,
-1.9513156194760986
],
[
-2.2308894158138184,
3.516111988309437,
3.1019314951455113
],
[
0,
0,
0
]
] |
[
[
8.240239378868468,
0,
-2.7656404744467418
],
[
-4.461778831627637,
7.032223976618874,
-2.488105269708977
],
[
0,
0,
8.69196826
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
27,
27,
27,
27,
50,
50
] |
[
1,
1,
1
] | -0.230561
| 0
| 0.028842
| 71
| 71
|
[
"Co",
"Nd",
"Sn"
] |
mp-11392
|
mp-11392
|
TmGa2Pd
|
# generated using pymatgen
data_TmGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49704940
_cell_length_b 5.49704940
_cell_length_c 6.62556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.85646536
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa2Pd
_chemical_formula_sum 'Tm2 Ga4 Pd2'
_cell_volume 146.76469780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.91302900 0.08697100 0.75000000 1
Tm Tm1 1 0.08697100 0.91302900 0.25000000 1
Ga Ga2 1 0.62800900 0.37199100 0.94780900 1
Ga Ga3 1 0.37199100 0.62800900 0.05219100 1
Ga Ga4 1 0.37199100 0.62800900 0.44780900 1
Ga Ga5 1 0.62800900 0.37199100 0.55219100 1
Pd Pd6 1 0.20064800 0.79935200 0.75000000 1
Pd Pd7 1 0.79935200 0.20064800 0.25000000 1
|
# generated using pymatgen
data_TmGa2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39651200
_cell_length_b 10.07675000
_cell_length_c 6.62556400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmGa2Pd
_chemical_formula_sum 'Tm4 Ga8 Pd4'
_cell_volume 293.52939581
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.08697100 0.25000000 1.0
Tm Tm1 1 0.50000000 0.41302900 0.75000000 1.0
Tm Tm2 1 0.50000000 0.58697100 0.25000000 1.0
Tm Tm3 1 0.00000000 0.91302900 0.75000000 1.0
Ga Ga4 1 0.00000000 0.37199100 0.44780900 1.0
Ga Ga5 1 0.50000000 0.12800900 0.55219100 1.0
Ga Ga6 1 0.50000000 0.12800900 0.94780900 1.0
Ga Ga7 1 0.00000000 0.37199100 0.05219100 1.0
Ga Ga8 1 0.50000000 0.87199100 0.44780900 1.0
Ga Ga9 1 0.00000000 0.62800900 0.55219100 1.0
Ga Ga10 1 0.00000000 0.62800900 0.94780900 1.0
Ga Ga11 1 0.50000000 0.87199100 0.05219100 1.0
Pd Pd12 1 0.50000000 0.29935200 0.25000000 1.0
Pd Pd13 1 0.00000000 0.20064800 0.75000000 1.0
Pd Pd14 1 0.00000000 0.79935200 0.25000000 1.0
Pd Pd15 1 0.50000000 0.70064800 0.75000000 1.0
|
[
[
-1.0008602052259357e-16,
0.8763850246118636,
1.6563910000000002
],
[
2.198256000663254,
4.1619899774685045,
4.969173000000001
],
[
-3.6496158214049876e-16,
3.748460310797756,
0.34579481072400065
],
[
2.198256000663254,
1.2899146912826118,
6.279769189276001
],
[
2.198256000663254,
1.2899146912826118,
3.658576810724001
],
[
-3.6496158214049876e-16,
3.748460310797756,
2.9669871892760007
],
[
2.198256000663254,
3.0164952672455243,
1.656391000000001
],
[
-4.753873630441635e-16,
2.0218797348348434,
4.9691730000000005
]
] |
[
[
4.396512001326508,
0,
1.245430487874575e-15
],
[
-2.1982560006632546,
5.038375002080368,
3.3659719762324393e-16
],
[
0,
0,
6.625564
]
] |
[
69,
69,
31,
31,
31,
31,
46,
46
] |
[
1,
1,
1
] | -0.793722
| 0
| 0
| 63
| 63
|
[
"Tm",
"Ga",
"Pd"
] |
mp-1299167
|
mp-1299167
|
Ba2FeMoO6
|
# generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78234494
_cell_length_b 5.79912065
_cell_length_c 10.02277212
_cell_angle_alpha 89.88158347
_cell_angle_beta 106.77982693
_cell_angle_gamma 119.90639363
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2FeMoO6
_chemical_formula_sum 'Ba4 Fe2 Mo2 O12'
_cell_volume 274.82518744
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74755400 0.37543800 0.12461500 1
Ba Ba1 1 0.75288900 0.87524400 0.62571900 1
Ba Ba2 1 0.24733700 0.62446000 0.87543900 1
Ba Ba3 1 0.25199700 0.12498900 0.37429800 1
Fe Fe4 1 0.98918300 0.49943900 0.49988900 1
Fe Fe5 1 0.00803400 0.00003100 0.99995900 1
Mo Mo6 1 0.49926900 0.24880900 0.74908800 1
Mo Mo7 1 0.50134800 0.75112300 0.25090400 1
O O8 1 0.74538900 0.62614700 0.87548200 1
O O9 1 0.75623400 0.12552400 0.37532500 1
O O10 1 0.24369500 0.37379200 0.12446200 1
O O11 1 0.25551800 0.87467000 0.62476400 1
O O12 1 0.75229600 0.37346300 0.62576800 1
O O13 1 0.73550600 0.86997500 0.12932100 1
O O14 1 0.26519900 0.37110900 0.62926500 1
O O15 1 0.24680700 0.87409000 0.12628800 1
O O16 1 0.24715400 0.12575000 0.87395000 1
O O17 1 0.26492200 0.62964100 0.37057000 1
O O18 1 0.73592000 0.12939700 0.87082900 1
O O19 1 0.75374900 0.62691100 0.37406600 1
|
# generated using pymatgen
data_Ba2FeMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.05383245
_cell_length_b 5.78234494
_cell_length_c 10.04297100
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.70664660
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2FeMoO6
_chemical_formula_sum 'Ba8 Fe4 Mo4 O24'
_cell_volume 549.65039261
_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 0.12563650 0.25138200 0.12527400 1.0
Ba Ba1 1 0.12563650 0.74861800 0.62527400 1.0
Ba Ba2 1 0.87436350 0.25138200 0.37472600 1.0
Ba Ba3 1 0.87436350 0.74861800 0.87472600 1.0
Ba Ba4 1 0.62563650 0.75138200 0.12527400 1.0
Ba Ba5 1 0.62563650 0.24861800 0.62527400 1.0
Ba Ba6 1 0.37436350 0.75138200 0.37472600 1.0
Ba Ba7 1 0.37436350 0.24861800 0.87472600 1.0
Fe Fe8 1 0.00000000 0.25939050 0.75000000 1.0
Fe Fe9 1 0.50000000 0.24060950 0.25000000 1.0
Fe Fe10 1 0.50000000 0.75939050 0.75000000 1.0
Fe Fe11 1 0.00000000 0.74060950 0.25000000 1.0
Mo Mo12 1 0.75000000 0.75000000 0.50000000 1.0
Mo Mo13 1 0.25000000 0.75000000 0.00000000 1.0
Mo Mo14 1 0.25000000 0.25000000 0.50000000 1.0
Mo Mo15 1 0.75000000 0.25000000 0.00000000 1.0
O O16 1 0.87555750 0.75433500 0.37440700 1.0
O O17 1 0.87555750 0.24566500 0.87440700 1.0
O O18 1 0.12444250 0.75433500 0.12559300 1.0
O O19 1 0.12444250 0.24566500 0.62559300 1.0
O O20 1 0.87407250 0.49622900 0.62412100 1.0
O O21 1 0.37055200 0.51305150 0.12056800 1.0
O O22 1 0.87055200 0.98694850 0.62056800 1.0
O O23 1 0.37407250 0.00377100 0.12412100 1.0
O O24 1 0.62592750 0.00377100 0.37587900 1.0
O O25 1 0.12944800 0.98694850 0.87943200 1.0
O O26 1 0.62944800 0.51305150 0.37943200 1.0
O O27 1 0.12592750 0.49622900 0.87587900 1.0
O O28 1 0.37555750 0.25433500 0.37440700 1.0
O O29 1 0.37555750 0.74566500 0.87440700 1.0
O O30 1 0.62444250 0.25433500 0.12559300 1.0
O O31 1 0.62444250 0.74566500 0.62559300 1.0
O O32 1 0.37407250 0.99622900 0.62412100 1.0
O O33 1 0.87055200 0.01305150 0.12056800 1.0
O O34 1 0.37055200 0.48694850 0.62056800 1.0
O O35 1 0.87407250 0.50377100 0.12412100 1.0
O O36 1 0.12592750 0.50377100 0.37587900 1.0
O O37 1 0.62944800 0.48694850 0.87943200 1.0
O O38 1 0.12944800 0.01305150 0.37943200 1.0
O O39 1 0.62592750 0.99622900 0.87587900 1.0
|
[
[
2.5027007657540064,
1.8595157774647189,
1.6653180491163884
],
[
4.034608887559294,
4.335016772759631,
6.6997280759111035
],
[
6.021842712853102,
3.0929027493104546,
10.025578922955352
],
[
4.544636152024208,
0.6190609834634154,
5.006965051484164
],
[
6.987017109206468,
2.4736832722878392,
6.664791728176717
],
[
0.04463222515375591,
0.00015354063547484882,
10.034414458621509
],
[
3.526444977031878,
1.2323319990923116,
8.345253377821969
],
[
5.030060300438778,
3.7202549270895116,
3.3546136652024185
],
[
3.2381218459606407,
3.101258331634521,
9.186473162067859
],
[
1.7926167219057363,
0.6217107976562878,
4.188297718664932
],
[
5.2547746228698,
1.8513632650133771,
2.4937575145343374
],
[
6.82434425213115,
4.332173794541484,
7.530506109488323
],
[
5.295995600336252,
1.8497337531078535,
7.5302585112231935
],
[
6.700144084225031,
4.308919817652631,
2.5322889029761786
],
[
2.5855656199553727,
1.8380745706592152,
6.751456971728413
],
[
4.000692165810845,
4.329301098780986,
1.6855470070805048
],
[
1.7493852732726978,
0.6228301584181367,
9.172009326186755
],
[
3.3646630446178034,
3.118563847129654,
4.1614984272441715
],
[
4.4637149222381245,
0.640893471243194,
9.954592531601953
],
[
6.058768654330419,
3.1050423653604176,
5.010027843142952
]
] |
[
[
5.536888316664172,
0,
1.666847555696501
],
[
3.0159849841819604,
4.952923724995123,
0.010528360638683695
],
[
0,
0,
10.021416888596738
]
] |
[
56,
56,
56,
56,
26,
26,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.500985
| 0.8861
| 0.000128
| 15
| 15
|
[
"Ba",
"Fe",
"Mo",
"O"
] |
mp-1223213
|
mp-1223213
|
La3Cd(FeO3)4
|
# generated using pymatgen
data_La3Cd(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91702100
_cell_length_b 5.55583500
_cell_length_c 5.56084672
_cell_angle_alpha 89.50716039
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd(FeO3)4
_chemical_formula_sum 'La3 Cd1 Fe4 O12'
_cell_volume 244.58847757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00919800 0.97085800 1
La La1 1 0.50000000 0.50739600 0.52892900 1
La La2 1 0.50000000 0.99298600 0.03127200 1
Cd Cd3 1 0.00000000 0.49188900 0.47283500 1
Fe Fe4 1 0.24464200 0.50263000 0.00303500 1
Fe Fe5 1 0.75467800 0.99758500 0.49881300 1
Fe Fe6 1 0.75535800 0.50263000 0.00303500 1
Fe Fe7 1 0.24532200 0.99758500 0.49881300 1
O O8 1 0.00000000 0.57973200 0.03956400 1
O O9 1 0.00000000 0.90175300 0.51399000 1
O O10 1 0.50000000 0.42452700 0.97892200 1
O O11 1 0.50000000 0.07959600 0.49662500 1
O O12 1 0.21654600 0.21056800 0.21029700 1
O O13 1 0.79998900 0.28558000 0.71297000 1
O O14 1 0.70901000 0.78409100 0.78305300 1
O O15 1 0.30321000 0.72600600 0.27533400 1
O O16 1 0.29099000 0.78409100 0.78305300 1
O O17 1 0.69679000 0.72600600 0.27533400 1
O O18 1 0.78345400 0.21056800 0.21029700 1
O O19 1 0.20001100 0.28558000 0.71297000 1
|
# generated using pymatgen
data_La3Cd(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55583500
_cell_length_b 7.91702100
_cell_length_c 5.56084672
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.49283961
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Cd(FeO3)4
_chemical_formula_sum 'La3 Cd1 Fe4 O12'
_cell_volume 244.58847762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99080200 0.00000000 0.97085800 1.0
La La1 1 0.49260400 0.50000000 0.52892900 1.0
La La2 1 0.00701400 0.50000000 0.03127200 1.0
Cd Cd3 1 0.50811100 0.00000000 0.47283500 1.0
Fe Fe4 1 0.49737000 0.75535800 0.00303500 1.0
Fe Fe5 1 0.00241500 0.24532200 0.49881300 1.0
Fe Fe6 1 0.49737000 0.24464200 0.00303500 1.0
Fe Fe7 1 0.00241500 0.75467800 0.49881300 1.0
O O8 1 0.42026800 0.00000000 0.03956400 1.0
O O9 1 0.09824700 0.00000000 0.51399000 1.0
O O10 1 0.57547300 0.50000000 0.97892200 1.0
O O11 1 0.92040400 0.50000000 0.49662500 1.0
O O12 1 0.78943200 0.78345400 0.21029700 1.0
O O13 1 0.71442000 0.20001100 0.71297000 1.0
O O14 1 0.21590900 0.29099000 0.78305300 1.0
O O15 1 0.27399400 0.69679000 0.27533400 1.0
O O16 1 0.21590900 0.70901000 0.78305300 1.0
O O17 1 0.27399400 0.30321000 0.27533400 1.0
O O18 1 0.78943200 0.21654600 0.21029700 1.0
O O19 1 0.71442000 0.79998900 0.71297000 1.0
|
[
[
0.0975406503135443,
5.3985928010445265,
7.917021
],
[
2.8443081876574867,
2.9411842840700495,
3.9585105
],
[
5.518362175618108,
0.17389236538635358,
3.9585105
],
[
2.7554707660971176,
2.6292656877544283,
7.917021
],
[
2.7926745161703987,
0.01687654543833407,
1.936835851482
],
[
5.566276881956531,
2.773720019680966,
5.974801574238
],
[
2.7926745161703987,
0.016876545438334067,
5.980185148518
],
[
5.566276881956531,
2.7737200196809666,
1.9422194257620005
],
[
3.2227877614731986,
0.22000120056746267,
2.1069464487254814e-16
],
[
5.034576048502525,
2.8581138681546387,
7.917021000000001
],
[
2.405425762277604,
5.443433810077386,
3.9585105
],
[
0.46597680972524297,
2.7615533371705627,
3.9585104999999996
],
[
1.1799399904116272,
1.1693861206080198,
1.714399229466
],
[
1.620738140433665,
3.9645702145532264,
6.333529712769
],
[
4.393735212183872,
4.354276617833215,
5.61324705921
],
[
4.046739320934172,
1.5310335293964659,
2.4005199374100004
],
[
4.393735212183872,
4.354276617833215,
2.30377394079
],
[
4.046739320934172,
1.5310335293964659,
5.516501062590001
],
[
1.1799399904116272,
1.16938612060802,
6.202621770533999
],
[
1.620738140433665,
3.964570214553227,
1.5834912872310003
]
] |
[
[
5.555835,
0,
3.4019677746704176e-16
],
[
0.04783200013137276,
5.560641001098541,
3.405036568098529e-16
],
[
0,
0,
7.917021
]
] |
[
57,
57,
57,
48,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.46308
| 0
| 0.028764
| 6
| 6
|
[
"Cd",
"Fe",
"La",
"O"
] |
mp-984784
|
mp-984784
|
Ba2ZnCd
|
# generated using pymatgen
data_Ba2ZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96849459
_cell_length_b 5.96849459
_cell_length_c 5.96849459
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnCd
_chemical_formula_sum 'Ba2 Zn1 Cd1'
_cell_volume 150.34168603
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.25000000 0.25000000 0.25000000 1
Ba Ba1 1 0.75000000 0.75000000 0.75000000 1
Zn Zn2 1 0.00000000 0.00000000 0.00000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ba2ZnCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44072600
_cell_length_b 8.44072600
_cell_length_c 8.44072600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2ZnCd
_chemical_formula_sum 'Ba8 Zn4 Cd4'
_cell_volume 601.36674330
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.25000000 1.0
Ba Ba2 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba3 1 0.75000000 0.75000000 0.75000000 1.0
Ba Ba4 1 0.25000000 0.25000000 0.25000000 1.0
Ba Ba5 1 0.25000000 0.25000000 0.75000000 1.0
Ba Ba6 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba7 1 0.25000000 0.75000000 0.25000000 1.0
Zn Zn8 1 0.00000000 0.00000000 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
Cd Cd12 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd13 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd14 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.168867937289987,
3.654941569515472,
8.952741884999998
],
[
1.722955979096662,
1.2183138565051574,
2.984247295
],
[
0,
0,
0
],
[
3.4459119581933253,
2.4366277130103144,
5.96849459
]
] |
[
[
5.168867937289987,
0,
2.984247294999999
],
[
1.7229559790966613,
4.87325542602063,
2.984247294999999
],
[
0,
0,
5.968494589999999
]
] |
[
56,
56,
30,
48
] |
[
1,
1,
1
] | -0.241755
| 0
| 0.006668
| 225
| 225
|
[
"Ba",
"Cd",
"Zn"
] |
mp-676341
|
mp-676341
|
Na2UF6
|
# generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78311498
_cell_length_b 6.78311498
_cell_length_c 6.95055090
_cell_angle_alpha 80.68876939
_cell_angle_beta 80.68876939
_cell_angle_gamma 120.54991589
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2UF6
_chemical_formula_sum 'Na4 U2 F12'
_cell_volume 260.33188943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91676100 0.08323900 0.75000000 1
Na Na1 1 0.24529700 0.75470300 0.75000000 1
Na Na2 1 0.08323900 0.91676100 0.25000000 1
Na Na3 1 0.75470300 0.24529700 0.25000000 1
U U4 1 0.58989500 0.41010500 0.75000000 1
U U5 1 0.41010500 0.58989500 0.25000000 1
F F6 1 0.92986700 0.76641600 0.62881000 1
F F7 1 0.62973800 0.14607500 0.62453700 1
F F8 1 0.68303100 0.53064600 0.38429800 1
F F9 1 0.46935400 0.31696900 0.11570200 1
F F10 1 0.31696900 0.46935400 0.61570200 1
F F11 1 0.14607500 0.62973800 0.12453700 1
F F12 1 0.37026200 0.85392500 0.37546300 1
F F13 1 0.23358400 0.07013300 0.87119000 1
F F14 1 0.07013300 0.23358400 0.37119000 1
F F15 1 0.76641600 0.92986700 0.12881000 1
F F16 1 0.85392500 0.37026200 0.87546300 1
F F17 1 0.53064600 0.68303100 0.88429800 1
|
# generated using pymatgen
data_Na2UF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72665600
_cell_length_b 11.78111601
_cell_length_c 6.95055090
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.04499243
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2UF6
_chemical_formula_sum 'Na8 U4 F24'
_cell_volume 520.66377929
_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 0.50000000 0.58323900 0.25000000 1.0
Na Na1 1 0.00000000 0.75470300 0.25000000 1.0
Na Na2 1 0.00000000 0.91676100 0.75000000 1.0
Na Na3 1 0.50000000 0.74529700 0.75000000 1.0
Na Na4 1 0.00000000 0.08323900 0.25000000 1.0
Na Na5 1 0.50000000 0.25470300 0.25000000 1.0
Na Na6 1 0.50000000 0.41676100 0.75000000 1.0
Na Na7 1 0.00000000 0.24529700 0.75000000 1.0
U U8 1 0.50000000 0.91010500 0.25000000 1.0
U U9 1 0.00000000 0.58989500 0.75000000 1.0
U U10 1 0.00000000 0.41010500 0.25000000 1.0
U U11 1 0.50000000 0.08989500 0.75000000 1.0
F F12 1 0.84814150 0.91827450 0.37119000 1.0
F F13 1 0.38790650 0.75816850 0.37546300 1.0
F F14 1 0.60683850 0.92380750 0.61570200 1.0
F F15 1 0.39316150 0.92380750 0.88429800 1.0
F F16 1 0.89316150 0.57619250 0.38429800 1.0
F F17 1 0.88790650 0.74183150 0.87546300 1.0
F F18 1 0.11209350 0.74183150 0.62453700 1.0
F F19 1 0.15185850 0.91827450 0.12881000 1.0
F F20 1 0.65185850 0.58172550 0.62881000 1.0
F F21 1 0.34814150 0.58172550 0.87119000 1.0
F F22 1 0.61209350 0.75816850 0.12453700 1.0
F F23 1 0.10683850 0.57619250 0.11570200 1.0
F F24 1 0.34814150 0.41827450 0.37119000 1.0
F F25 1 0.88790650 0.25816850 0.37546300 1.0
F F26 1 0.10683850 0.42380750 0.61570200 1.0
F F27 1 0.89316150 0.42380750 0.88429800 1.0
F F28 1 0.39316150 0.07619250 0.38429800 1.0
F F29 1 0.38790650 0.24183150 0.87546300 1.0
F F30 1 0.61209350 0.24183150 0.62453700 1.0
F F31 1 0.65185850 0.41827450 0.12881000 1.0
F F32 1 0.15185850 0.08172550 0.62881000 1.0
F F33 1 0.84814150 0.08172550 0.87119000 1.0
F F34 1 0.11209350 0.25816850 0.12453700 1.0
F F35 1 0.60683850 0.07619250 0.11570200 1.0
|
[
[
6.358456520674098,
0.9806483152229802,
3.9326164619352055
],
[
3.17922826033705,
3.0006855900748293,
2.8351270934676025
],
[
3.17922826033705,
4.909909687774293,
6.310402543467601
],
[
6.358456520674099,
2.889872412922445,
7.407891911935206
],
[
6.358456520674101,
4.831494579638394,
3.932616461935205
],
[
3.17922826033705,
1.0590634233588796,
6.310402543467602
],
[
4.144813929881837,
4.927740406849367,
4.010790535561477
],
[
7.071198166674282,
3.041513047593604,
5.050696278550552
],
[
5.67912856369006,
4.992925321710533,
6.239938591380953
],
[
7.037784477658139,
4.992925321710534,
8.575845232489456
],
[
3.8585562173210888,
0.8976326812867397,
4.003080414021856
],
[
3.8919699063372315,
2.8490449554036705,
7.428482360082948
],
[
2.4664866143368678,
2.849044955403671,
5.1923227268522565
],
[
8.572099111466361,
4.927740406849367,
3.8544423883089327
],
[
5.392870851129311,
0.9628175961479075,
6.232228469841331
],
[
0.9655856695447879,
0.9628175961479075,
6.388576617093874
],
[
5.645714874673916,
3.041513047593604,
2.8145366453198597
],
[
2.49990030335301,
0.8976326812867402,
1.6671737729133507
]
] |
[
[
6.358456520674099,
0,
2.194978736935206
],
[
3.1792282603370503,
5.890558002997274,
1.0974893684676017
],
[
0,
0,
6.9505509
]
] |
[
11,
11,
11,
11,
92,
92,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.569683
| 0.2493
| 0.008861
| 15
| 15
|
[
"F",
"Na",
"U"
] |
mp-561664
|
mp-561664
|
TeF4
|
# generated using pymatgen
data_TeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57553300
_cell_length_b 6.22214700
_cell_length_c 9.83374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeF4
_chemical_formula_sum 'Te4 F16'
_cell_volume 341.15010704
_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
Te Te0 1 0.15430100 0.99570500 0.62470900 1
Te Te1 1 0.34569900 0.00429500 0.12470900 1
Te Te2 1 0.65430100 0.50429500 0.37529100 1
Te Te3 1 0.84569900 0.49570500 0.87529100 1
F F4 1 0.70074600 0.23769200 0.94584800 1
F F5 1 0.08520000 0.84330600 0.04385100 1
F F6 1 0.58520000 0.65669400 0.95614900 1
F F7 1 0.43770100 0.71393100 0.25001600 1
F F8 1 0.14056800 0.03546000 0.27529700 1
F F9 1 0.35943200 0.96454000 0.77529700 1
F F10 1 0.64056800 0.46454000 0.72470300 1
F F11 1 0.41480000 0.15669400 0.54385100 1
F F12 1 0.06229900 0.28606900 0.75001600 1
F F13 1 0.85943200 0.53546000 0.22470300 1
F F14 1 0.91480000 0.34330600 0.45614900 1
F F15 1 0.29925400 0.73769200 0.55415200 1
F F16 1 0.56229900 0.21393100 0.24998400 1
F F17 1 0.79925400 0.76230800 0.44584800 1
F F18 1 0.93770100 0.78606900 0.74998400 1
F F19 1 0.20074600 0.26230800 0.05415200 1
|
# generated using pymatgen
data_TeF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57553300
_cell_length_b 6.22214700
_cell_length_c 9.83374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TeF4
_chemical_formula_sum 'Te4 F16'
_cell_volume 341.15010704
_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
Te Te0 1 0.15430100 0.99570500 0.62470900 1.0
Te Te1 1 0.34569900 0.00429500 0.12470900 1.0
Te Te2 1 0.65430100 0.50429500 0.37529100 1.0
Te Te3 1 0.84569900 0.49570500 0.87529100 1.0
F F4 1 0.70074600 0.23769200 0.94584800 1.0
F F5 1 0.08520000 0.84330600 0.04385100 1.0
F F6 1 0.58520000 0.65669400 0.95614900 1.0
F F7 1 0.43770100 0.71393100 0.25001600 1.0
F F8 1 0.14056800 0.03546000 0.27529700 1.0
F F9 1 0.35943200 0.96454000 0.77529700 1.0
F F10 1 0.64056800 0.46454000 0.72470300 1.0
F F11 1 0.41480000 0.15669400 0.54385100 1.0
F F12 1 0.06229900 0.28606900 0.75001600 1.0
F F13 1 0.85943200 0.53546000 0.22470300 1.0
F F14 1 0.91480000 0.34330600 0.45614900 1.0
F F15 1 0.29925400 0.73769200 0.55415200 1.0
F F16 1 0.56229900 0.21393100 0.24998400 1.0
F F17 1 0.79925400 0.76230800 0.44584800 1.0
F F18 1 0.93770100 0.78606900 0.74998400 1.0
F F19 1 0.20074600 0.26230800 0.05415200 1.0
|
[
[
0.8603103174329997,
6.195422878634999,
6.1432277557870005
],
[
1.9274561825669998,
0.026724121365,
1.2263562557870002
],
[
3.648076817433,
3.1377976213650003,
3.6905152442130005
],
[
4.715222682567,
3.084349378635,
8.607386744213
],
[
3.907032447618,
1.4789545647239999,
9.301226149064
],
[
0.4750354115999997,
5.247173897982,
0.43121946429300034
],
[
3.2628019116,
4.0860466020179995,
9.402523535707001
],
[
2.4404163696329997,
4.442183629856999,
2.4585930898880006
],
[
0.783741522744,
0.22063733262,
2.7071999466710004
],
[
2.0040249772559995,
6.00150966738,
7.6240714466710005
],
[
3.571508022744,
2.89043616738,
7.126543053329001
],
[
2.3127310884,
0.9749731020179999,
5.348090964293
],
[
0.3473501303669999,
1.779963370143,
7.375464589888001
],
[
4.791791477256,
3.3317108326200002,
2.2096715533290006
],
[
5.1004975884,
2.1361003979819997,
4.485652035707001
],
[
1.668500552382,
4.590028064724,
5.449388350936
],
[
3.135116630367,
1.331110129857,
2.4582784101120003
],
[
4.4562670523820005,
4.743192435276,
4.384354649064001
],
[
5.228182869633,
4.891036870143,
7.375149910112
],
[
1.119265947618,
1.6321189352759997,
0.5325168509360002
]
] |
[
[
5.575533,
0,
3.41402932099522e-16
],
[
-3.809966203687153e-16,
6.222147,
3.809966203687153e-16
],
[
0,
0,
9.833743
]
] |
[
52,
52,
52,
52,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.469213
| 4.0184
| 0
| 19
| 19
|
[
"Te",
"F"
] |
mp-12376
|
mp-12376
|
KYbSiS4
|
# generated using pymatgen
data_KYbSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65791400
_cell_length_b 6.90721600
_cell_length_c 9.16616028
_cell_angle_alpha 75.68695986
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYbSiS4
_chemical_formula_sum 'K2 Yb2 Si2 S8'
_cell_volume 347.09826862
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74014100 0.04209300 1
K K1 1 0.75000000 0.25985900 0.95790700 1
Yb Yb2 1 0.25000000 0.74719200 0.55606700 1
Yb Yb3 1 0.75000000 0.25280800 0.44393300 1
Si Si4 1 0.75000000 0.75354500 0.32659000 1
Si Si5 1 0.25000000 0.24645500 0.67341000 1
S S6 1 0.75000000 0.56796000 0.17793800 1
S S7 1 0.25000000 0.43204000 0.82206200 1
S S8 1 0.25000000 0.39018600 0.44329700 1
S S9 1 0.75000000 0.60981400 0.55670300 1
S S10 1 0.00935600 0.99322500 0.27973000 1
S S11 1 0.50935600 0.00677500 0.72027000 1
S S12 1 0.49064400 0.99322500 0.27973000 1
S S13 1 0.99064400 0.00677500 0.72027000 1
|
# generated using pymatgen
data_KYbSiS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.90721600
_cell_length_b 5.65791400
_cell_length_c 9.16616028
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.31304014
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYbSiS4
_chemical_formula_sum 'K2 Yb2 Si2 S8'
_cell_volume 347.09826859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25985900 0.75000000 0.04209300 1.0
K K1 1 0.74014100 0.25000000 0.95790700 1.0
Yb Yb2 1 0.25280800 0.75000000 0.55606700 1.0
Yb Yb3 1 0.74719200 0.25000000 0.44393300 1.0
Si Si4 1 0.24645500 0.25000000 0.32659000 1.0
Si Si5 1 0.75354500 0.75000000 0.67341000 1.0
S S6 1 0.43204000 0.25000000 0.17793800 1.0
S S7 1 0.56796000 0.75000000 0.82206200 1.0
S S8 1 0.60981400 0.75000000 0.44329700 1.0
S S9 1 0.39018600 0.25000000 0.55670300 1.0
S S10 1 0.00677500 0.99064400 0.27973000 1.0
S S11 1 0.99322500 0.49064400 0.72027000 1.0
S S12 1 0.00677500 0.50935600 0.27973000 1.0
S S13 1 0.99322500 0.00935600 0.72027000 1.0
|
[
[
4.2434355,
1.7391875632777933,
-0.05790373623756843
],
[
1.4144784999999997,
4.953624936107618,
7.516465199557717
],
[
4.2434355,
1.6919965423446273,
4.66530460677156
],
[
1.4144784999999997,
5.000815957040785,
2.79325685654859
],
[
1.4144785,
1.6494771045360321,
2.5727300194803675
],
[
4.2434355,
5.04333539484938,
4.885831443839782
],
[
1.4144784999999997,
2.8915627122344736,
0.893257235144278
],
[
4.2434355,
3.801249787150938,
6.565304228175873
],
[
4.2434355,
4.0813707615002155,
3.022013688848354
],
[
1.4144784999999997,
2.611441737885196,
4.436547774471795
],
[
5.6049785566159995,
0.04534380468333674,
2.5524810331413943
],
[
2.776021556615999,
6.647468694702075,
4.906080430178756
],
[
2.8818924433840003,
0.04534380468333674,
2.552481033141394
],
[
0.05293544338400039,
6.647468694702075,
4.906080430178756
]
] |
[
[
5.657914,
0,
3.464473134975499e-16
],
[
-4.09816570233287e-16,
6.692812499385411,
-1.7075988166798497
],
[
0,
0,
9.16616028
]
] |
[
19,
19,
70,
70,
14,
14,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.499513
| 0
| 0
| 11
| 11
|
[
"K",
"S",
"Si",
"Yb"
] |
mp-1206262
|
mp-1206262
|
ErInCu4
|
# generated using pymatgen
data_ErInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09898235
_cell_length_b 5.09898235
_cell_length_c 5.09898235
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInCu4
_chemical_formula_sum 'Er1 In1 Cu4'
_cell_volume 93.74228369
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.25000000 0.25000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Cu Cu2 1 0.62515500 0.62515500 0.62515500 1
Cu Cu3 1 0.62515500 0.62515500 0.12453400 1
Cu Cu4 1 0.62515500 0.12453400 0.62515500 1
Cu Cu5 1 0.12453400 0.62515500 0.62515500 1
|
# generated using pymatgen
data_ErInCu4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.21104999
_cell_length_b 7.21104999
_cell_length_c 7.21104999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErInCu4
_chemical_formula_sum 'Er4 In4 Cu16'
_cell_volume 374.96913378
_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 0.75000000 0.25000000 0.25000000 1.0
Er Er1 1 0.75000000 0.75000000 0.75000000 1.0
Er Er2 1 0.25000000 0.25000000 0.75000000 1.0
Er Er3 1 0.25000000 0.75000000 0.25000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.00000000 0.50000000 0.50000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu8 1 0.62515500 0.87484500 0.12515500 1.0
Cu Cu9 1 0.62515500 0.12515500 0.87484500 1.0
Cu Cu10 1 0.87484500 0.87484500 0.37484500 1.0
Cu Cu11 1 0.87484500 0.12515500 0.62515500 1.0
Cu Cu12 1 0.62515500 0.37484500 0.62515500 1.0
Cu Cu13 1 0.62515500 0.62515500 0.37484500 1.0
Cu Cu14 1 0.87484500 0.37484500 0.87484500 1.0
Cu Cu15 1 0.87484500 0.62515500 0.12515500 1.0
Cu Cu16 1 0.12515500 0.87484500 0.62515500 1.0
Cu Cu17 1 0.12515500 0.12515500 0.37484500 1.0
Cu Cu18 1 0.37484500 0.87484500 0.87484500 1.0
Cu Cu19 1 0.37484500 0.12515500 0.12515500 1.0
Cu Cu20 1 0.12515500 0.37484500 0.12515500 1.0
Cu Cu21 1 0.12515500 0.62515500 0.87484500 1.0
Cu Cu22 1 0.37484500 0.37484500 0.37484500 1.0
Cu Cu23 1 0.37484500 0.62515500 0.62515500 1.0
|
[
[
4.415848248548476,
3.122476241239366,
7.648473525000001
],
[
0,
0,
0
],
[
4.417673465824542,
1.5605928088631602,
5.09898235
],
[
2.9438958884668174,
3.644829046683817,
5.09898235
],
[
2.2070070997879565,
1.5605928088631598,
3.8226535284803256
],
[
2.2070070997879565,
1.5605928088631598,
6.375311171519676
]
] |
[
[
4.415848248548476,
0,
2.5494911750000004
],
[
1.4719494161828253,
4.163301654985822,
2.5494911750000004
],
[
0,
0,
5.09898235
]
] |
[
68,
49,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.282314
| 0
| 0
| 216
| 216
|
[
"Cu",
"Er",
"In"
] |
mp-4316
|
mp-4316
|
Sr(NiAs)2
|
# generated using pymatgen
data_Sr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96158831
_cell_length_b 5.96158831
_cell_length_c 5.96158831
_cell_angle_alpha 139.06252645
_cell_angle_beta 139.06252645
_cell_angle_gamma 59.27952453
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(NiAs)2
_chemical_formula_sum 'Sr1 Ni2 As2'
_cell_volume 90.07899971
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.75000000 0.25000000 0.50000000 1
Ni Ni2 1 0.25000000 0.75000000 0.50000000 1
As As3 1 0.63898000 0.63898000 0.00000000 1
As As4 1 0.36101900 0.36101900 0.00000000 1
|
# generated using pymatgen
data_Sr(NiAs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16949000
_cell_length_b 4.16949000
_cell_length_c 10.36305201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(NiAs)2
_chemical_formula_sum 'Sr2 Ni4 As4'
_cell_volume 180.15799985
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni2 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni4 1 0.00000000 0.50000000 0.25000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25000000 1.0
As As6 1 0.50000000 0.50000000 0.86102000 1.0
As As7 1 0.00000000 0.00000000 0.63898000 1.0
As As8 1 0.00000000 0.00000000 0.36102000 1.0
As As9 1 0.50000000 0.50000000 0.13898000 1.0
|
[
[
0,
0,
0
],
[
2.7936216692312565,
0.967035670770606,
1.5227391885149837
],
[
0.5683820214987829,
2.901107012311818,
1.522739188482975
],
[
2.148253118302681,
2.4716658116360075,
-0.20625283834204414
],
[
1.213747210423668,
1.3964730033037334,
3.2517222082733155
]
] |
[
[
3.906241493097493,
0,
-1.4580549664690114
],
[
-0.5442378023674538,
3.868142683082424,
-1.4580549665330287
],
[
0,
0,
5.961588309999999
]
] |
[
38,
28,
28,
33,
33
] |
[
1,
1,
1
] | -0.662693
| 0
| 0
| 139
| 139
|
[
"Sr",
"Ni",
"As"
] |
mp-1185454
|
mp-1185454
|
LiScIn2
|
# generated using pymatgen
data_LiScIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95152938
_cell_length_b 4.95152938
_cell_length_c 4.95152938
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScIn2
_chemical_formula_sum 'Li1 Sc1 In2'
_cell_volume 85.84264334
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
In In2 1 0.25000000 0.25000000 0.25000000 1
In In3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LiScIn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00252000
_cell_length_b 7.00252000
_cell_length_c 7.00252000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiScIn2
_chemical_formula_sum 'Li4 Sc4 In8'
_cell_volume 343.37057392
_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
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
In In8 1 0.75000000 0.25000000 0.75000000 1.0
In In9 1 0.75000000 0.25000000 0.25000000 1.0
In In10 1 0.75000000 0.75000000 0.25000000 1.0
In In11 1 0.75000000 0.75000000 0.75000000 1.0
In In12 1 0.25000000 0.25000000 0.25000000 1.0
In In13 1 0.25000000 0.25000000 0.75000000 1.0
In In14 1 0.25000000 0.75000000 0.75000000 1.0
In In15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.858766820443341,
2.021453404566591,
4.95152938
],
[
0,
0,
0
],
[
4.288150230665011,
3.0321801068498866,
7.42729407
],
[
1.42938341022167,
1.0107267022832946,
2.47576469
]
] |
[
[
4.288150230665011,
0,
2.4757646900000005
],
[
1.4293834102216703,
4.042906809133182,
2.47576469
],
[
0,
0,
4.951529379999999
]
] |
[
3,
21,
49,
49
] |
[
1,
1,
1
] | -0.345728
| 0
| 0.011222
| 225
| 225
|
[
"In",
"Li",
"Sc"
] |
mp-30494
|
mp-30494
|
ScCd3
|
# generated using pymatgen
data_ScCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39917738
_cell_length_b 6.39917738
_cell_length_c 4.91142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999363
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd3
_chemical_formula_sum 'Sc2 Cd6'
_cell_volume 174.17515617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333300 0.66666700 0.25000000 1
Sc Sc1 1 0.66666700 0.33333300 0.75000000 1
Cd Cd2 1 0.83303400 0.66606800 0.25000000 1
Cd Cd3 1 0.16696600 0.83303400 0.75000000 1
Cd Cd4 1 0.66606800 0.83303400 0.75000000 1
Cd Cd5 1 0.33393200 0.16696600 0.25000000 1
Cd Cd6 1 0.83303400 0.16696600 0.25000000 1
Cd Cd7 1 0.16696600 0.33393200 0.75000000 1
|
# generated using pymatgen
data_ScCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39917738
_cell_length_b 6.39917738
_cell_length_c 4.91142200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd3
_chemical_formula_sum 'Sc2 Cd6'
_cell_volume 174.17514478
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.33333333 0.66666667 0.25000000 1.0
Sc Sc1 1 0.66666667 0.33333333 0.75000000 1.0
Cd Cd2 1 0.83303400 0.66606800 0.25000000 1.0
Cd Cd3 1 0.16696600 0.83303400 0.75000000 1.0
Cd Cd4 1 0.66606800 0.83303400 0.75000000 1.0
Cd Cd5 1 0.33393200 0.16696600 0.25000000 1.0
Cd Cd6 1 0.83303400 0.16696600 0.25000000 1.0
Cd Cd7 1 0.16696600 0.33393200 0.75000000 1.0
|
[
[
3.6835665000000013,
3.694567020083265,
-4.1075261204187916e-7
],
[
1.2278555000000007,
1.8472835100416323,
3.199588484623694
],
[
3.6835665000000004,
0.9253006156128334,
4.796509701483799
],
[
1.2278555000000018,
4.616549914512064,
1.5969206011000434
],
[
1.2278555000000007,
1.8506012312256674,
-2.0574516184600592e-7
],
[
3.6835665000000013,
3.69124929889923,
3.199588279616244
],
[
3.6835665000000004,
0.925300615612834,
1.6026674727710393
],
[
1.2278555000000018,
4.616549914512064,
-1.5969216276127174
]
] |
[
[
4.911422,
0,
3.0073786157809457e-16
],
[
2.1217355473767906e-15,
5.541850530124898,
-3.1995893061289187
],
[
0,
0,
6.39917738
]
] |
[
21,
21,
48,
48,
48,
48,
48,
48
] |
[
1,
1,
1
] | -0.214402
| 0
| 0
| 194
| 194
|
[
"Sc",
"Cd"
] |
mp-582828
|
mp-582828
|
La3Ge3Cl2
|
# generated using pymatgen
data_La3Ge3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35579091
_cell_length_b 9.35579091
_cell_length_c 10.85859871
_cell_angle_alpha 81.92517062
_cell_angle_beta 81.92517062
_cell_angle_gamma 26.76677445
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ge3Cl2
_chemical_formula_sum 'La6 Ge6 Cl4'
_cell_volume 423.56453652
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31626500 0.31626500 0.14805200 1
La La1 1 0.46795700 0.46795700 0.83137200 1
La La2 1 0.61684000 0.61684000 0.50950100 1
La La3 1 0.68373500 0.68373500 0.85194800 1
La La4 1 0.53204300 0.53204300 0.16862800 1
La La5 1 0.38316000 0.38316000 0.49049900 1
Ge Ge6 1 0.02420300 0.02420300 0.38333400 1
Ge Ge7 1 0.09599000 0.09599000 0.71839700 1
Ge Ge8 1 0.90401000 0.90401000 0.28160300 1
Ge Ge9 1 0.07024000 0.07024000 0.95586500 1
Ge Ge10 1 0.97579700 0.97579700 0.61666600 1
Ge Ge11 1 0.92976000 0.92976000 0.04413500 1
Cl Cl12 1 0.22637800 0.22637800 0.39251600 1
Cl Cl13 1 0.70125400 0.70125400 0.12641700 1
Cl Cl14 1 0.29874600 0.29874600 0.87358300 1
Cl Cl15 1 0.77362200 0.77362200 0.60748400 1
|
# generated using pymatgen
data_La3Ge3Cl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.20343199
_cell_length_b 4.33109200
_cell_length_c 10.85859871
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.30180738
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La3Ge3Cl2
_chemical_formula_sum 'La12 Ge12 Cl8'
_cell_volume 847.12907271
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.81626500 0.50000000 0.85194800 1.0
La La1 1 0.96795700 0.50000000 0.16862800 1.0
La La2 1 0.61684000 0.00000000 0.49049900 1.0
La La3 1 0.68373500 0.00000000 0.14805200 1.0
La La4 1 0.53204300 0.00000000 0.83137200 1.0
La La5 1 0.88316000 0.50000000 0.50950100 1.0
La La6 1 0.31626500 0.00000000 0.85194800 1.0
La La7 1 0.46795700 0.00000000 0.16862800 1.0
La La8 1 0.11684000 0.50000000 0.49049900 1.0
La La9 1 0.18373500 0.50000000 0.14805200 1.0
La La10 1 0.03204300 0.50000000 0.83137200 1.0
La La11 1 0.38316000 0.00000000 0.50950100 1.0
Ge Ge12 1 0.52420300 0.50000000 0.61666600 1.0
Ge Ge13 1 0.59599000 0.50000000 0.28160300 1.0
Ge Ge14 1 0.90401000 0.00000000 0.71839700 1.0
Ge Ge15 1 0.57024000 0.50000000 0.04413500 1.0
Ge Ge16 1 0.97579700 0.00000000 0.38333400 1.0
Ge Ge17 1 0.92976000 0.00000000 0.95586500 1.0
Ge Ge18 1 0.02420300 0.00000000 0.61666600 1.0
Ge Ge19 1 0.09599000 0.00000000 0.28160300 1.0
Ge Ge20 1 0.40401000 0.50000000 0.71839700 1.0
Ge Ge21 1 0.07024000 0.00000000 0.04413500 1.0
Ge Ge22 1 0.47579700 0.50000000 0.38333400 1.0
Ge Ge23 1 0.42976000 0.50000000 0.95586500 1.0
Cl Cl24 1 0.72637800 0.50000000 0.60748400 1.0
Cl Cl25 1 0.70125400 0.00000000 0.87358300 1.0
Cl Cl26 1 0.79874600 0.50000000 0.12641700 1.0
Cl Cl27 1 0.77362200 0.00000000 0.39251600 1.0
Cl Cl28 1 0.22637800 0.00000000 0.60748400 1.0
Cl Cl29 1 0.20125400 0.50000000 0.87358300 1.0
Cl Cl30 1 0.29874600 0.00000000 0.12641700 1.0
Cl Cl31 1 0.27362200 0.50000000 0.39251600 1.0
|
[
[
2.165545999081488,
3.309560219997816,
1.124718013033305
],
[
2.165545999081487,
0.5771803854975371,
8.943314820004648
],
[
1.31300723997043e-15,
6.901739428494097,
4.525389658484695
],
[
1.029300876875845e-15,
5.696781032343373,
8.41970744968225
],
[
2.2501086606091975e-15,
8.429160866843649,
0.6011106427109059
],
[
2.1655459990814876,
2.1046018238470885,
5.019035804230862
],
[
2.1655459990814894,
8.57038029768036,
2.9119107008227463
],
[
2.165545999081489,
7.277303858716725,
6.738906470197092
],
[
-5.382670845856592e-17,
1.7290373936244614,
2.8055189925184614
],
[
2.165545999081489,
7.741130433212297,
9.249796266428223
],
[
1.0809448447531395e-16,
0.435960954660829,
6.63251476189281
],
[
-1.4532174744828055e-16,
1.2652108191288913,
0.29462919628733114
],
[
2.1655459990814885,
4.928666212296201,
3.5430003067174307
],
[
1.784890349748992e-15,
5.3812168475438416,
0.5875034712555922
],
[
2.165545999081488,
3.625124404797347,
8.956921991459964
],
[
4.846455968878612e-16,
4.077675040044988,
6.001425155998125
]
] |
[
[
4.331091998162974,
0,
2.6520289761815004e-16
],
[
-2.165545999081485,
9.006341252341187,
-1.3141732472844447
],
[
0,
0,
10.85859871
]
] |
[
57,
57,
57,
57,
57,
57,
32,
32,
32,
32,
32,
32,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.572284
| 0
| 0
| 12
| 12
|
[
"Cl",
"Ge",
"La"
] |
mp-1047
|
mp-1047
|
Ca3N2
|
# generated using pymatgen
data_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60442118
_cell_length_b 6.60442118
_cell_length_c 6.60442117
_cell_angle_alpha 55.95518209
_cell_angle_beta 55.95518209
_cell_angle_gamma 55.95518226
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3N2
_chemical_formula_sum 'Ca6 N4'
_cell_volume 184.60737740
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44990900 0.75000000 0.05009100 1
Ca Ca1 1 0.75000000 0.05009100 0.44990900 1
Ca Ca2 1 0.05009100 0.44990900 0.75000000 1
Ca Ca3 1 0.25000000 0.94990900 0.55009100 1
Ca Ca4 1 0.55009100 0.25000000 0.94990900 1
Ca Ca5 1 0.94990900 0.55009100 0.25000000 1
N N6 1 0.85347500 0.85347500 0.85347500 1
N N7 1 0.64652600 0.64652600 0.64652600 1
N N8 1 0.14652500 0.14652500 0.14652600 1
N N9 1 0.35347500 0.35347500 0.35347400 1
|
# generated using pymatgen
data_Ca3N2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.19661399
_cell_length_b 6.19661399
_cell_length_c 16.65446898
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3N2
_chemical_formula_sum 'Ca18 N12'
_cell_volume 553.82213345
_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
Ca Ca0 1 0.36657567 0.03324233 0.08333333 1.0
Ca Ca1 1 0.66666667 0.63342433 0.08333333 1.0
Ca Ca2 1 0.96675767 0.33333333 0.08333333 1.0
Ca Ca3 1 0.00000000 0.69990900 0.25000000 1.0
Ca Ca4 1 0.30009100 0.30009100 0.25000000 1.0
Ca Ca5 1 0.69990900 1.00000000 0.25000000 1.0
Ca Ca6 1 0.03324233 0.36657567 0.41666667 1.0
Ca Ca7 1 0.33333333 0.96675767 0.41666667 1.0
Ca Ca8 1 0.63342433 0.66666667 0.41666667 1.0
Ca Ca9 1 0.66666667 0.03324233 0.58333333 1.0
Ca Ca10 1 0.96675767 0.63342433 0.58333333 1.0
Ca Ca11 1 0.36657567 0.33333333 0.58333333 1.0
Ca Ca12 1 0.69990900 0.69990900 0.75000000 1.0
Ca Ca13 1 0.00000000 0.30009100 0.75000000 1.0
Ca Ca14 1 0.30009100 0.00000000 0.75000000 1.0
Ca Ca15 1 0.33333333 0.36657567 0.91666667 1.0
Ca Ca16 1 0.63342433 0.96675767 0.91666667 1.0
Ca Ca17 1 0.03324233 0.66666667 0.91666667 1.0
N N18 1 0.66666667 0.33333333 0.18680833 1.0
N N19 1 0.33333333 0.66666667 0.31319167 1.0
N N20 1 0.00000000 0.00000000 0.14652500 1.0
N N21 1 0.33333333 0.66666667 0.02014167 1.0
N N22 1 0.33333333 0.66666667 0.52014167 1.0
N N23 1 0.00000000 0.00000000 0.64652500 1.0
N N24 1 0.66666667 0.33333333 0.47985833 1.0
N N25 1 0.00000000 0.00000000 0.35347500 1.0
N N26 1 0.00000000 0.00000000 0.85347500 1.0
N N27 1 0.66666667 0.33333333 0.97985833 1.0
N N28 1 0.33333333 0.66666667 0.81319167 1.0
N N29 1 0.66666667 0.33333333 0.68680833 1.0
|
[
[
4.987984410211657,
2.298049247278285,
8.441444074840856
],
[
1.7471958986933924,
3.8308567631648036,
7.279175569808867
],
[
2.5604761099252307,
0.25585526149825094,
6.406812849912432
],
[
5.689329236370831,
1.276952254388268,
5.139233489840855
],
[
2.4485407248525672,
2.8097597702747867,
3.976964984808869
],
[
4.876049025138993,
4.8519537560548205,
6.011596209737292
],
[
6.3468882896489385,
4.359387301256109,
7.865231749921547
],
[
4.807906849472532,
3.3023313328825172,
4.157946670277416
],
[
1.0896368454152854,
0.7484217162969637,
4.553170705307005
],
[
2.6286257221168268,
1.805482792479572,
8.260454994517856
]
] |
[
[
5.472422775824823,
0,
2.906993944824861
],
[
1.964102359239402,
5.107809017553072,
2.906993944824861
],
[
0,
0,
6.60442117
]
] |
[
20,
20,
20,
20,
20,
20,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.919755
| 0.795
| 0.01364
| 167
| 167
|
[
"Ca",
"N"
] |
mp-11605
|
mp-11605
|
KTb2CuS4
|
# generated using pymatgen
data_KTb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.07370565
_cell_length_b 7.07370565
_cell_length_c 13.77138500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.38747094
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTb2CuS4
_chemical_formula_sum 'K2 Tb4 Cu2 S8'
_cell_volume 371.38476830
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10921200 0.89078800 0.25000000 1
K K1 1 0.89078800 0.10921200 0.75000000 1
Tb Tb2 1 0.63426700 0.36573300 0.93689100 1
Tb Tb3 1 0.36573300 0.63426700 0.43689100 1
Tb Tb4 1 0.63426700 0.36573300 0.56310900 1
Tb Tb5 1 0.36573300 0.63426700 0.06310900 1
Cu Cu6 1 0.16256000 0.83744000 0.75000000 1
Cu Cu7 1 0.83744000 0.16256000 0.25000000 1
S S8 1 0.00000000 0.00000000 0.50000000 1
S S9 1 0.00000000 0.00000000 0.00000000 1
S S10 1 0.73736100 0.26263900 0.11148700 1
S S11 1 0.26263900 0.73736100 0.88851300 1
S S12 1 0.56909000 0.43091000 0.75000000 1
S S13 1 0.73736100 0.26263900 0.38851300 1
S S14 1 0.43091000 0.56909000 0.25000000 1
S S15 1 0.26263900 0.73736100 0.61148700 1
|
# generated using pymatgen
data_KTb2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.97219200
_cell_length_b 13.57832601
_cell_length_c 13.77138500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTb2CuS4
_chemical_formula_sum 'K4 Tb8 Cu4 S16'
_cell_volume 742.76953744
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.39078800 0.75000000 1.0
K K1 1 0.00000000 0.10921200 0.25000000 1.0
K K2 1 0.00000000 0.89078800 0.75000000 1.0
K K3 1 0.50000000 0.60921200 0.25000000 1.0
Tb Tb4 1 0.00000000 0.36573300 0.43689100 1.0
Tb Tb5 1 0.50000000 0.13426700 0.93689100 1.0
Tb Tb6 1 0.00000000 0.36573300 0.06310900 1.0
Tb Tb7 1 0.50000000 0.13426700 0.56310900 1.0
Tb Tb8 1 0.50000000 0.86573300 0.43689100 1.0
Tb Tb9 1 0.00000000 0.63426700 0.93689100 1.0
Tb Tb10 1 0.50000000 0.86573300 0.06310900 1.0
Tb Tb11 1 0.00000000 0.63426700 0.56310900 1.0
Cu Cu12 1 0.50000000 0.33744000 0.25000000 1.0
Cu Cu13 1 0.00000000 0.16256000 0.75000000 1.0
Cu Cu14 1 0.00000000 0.83744000 0.25000000 1.0
Cu Cu15 1 0.50000000 0.66256000 0.75000000 1.0
S S16 1 0.00000000 0.00000000 0.00000000 1.0
S S17 1 0.00000000 0.00000000 0.50000000 1.0
S S18 1 0.00000000 0.26263900 0.61148700 1.0
S S19 1 0.50000000 0.23736100 0.38851300 1.0
S S20 1 0.00000000 0.43091000 0.25000000 1.0
S S21 1 0.00000000 0.26263900 0.88851300 1.0
S S22 1 0.50000000 0.06909000 0.75000000 1.0
S S23 1 0.50000000 0.23736100 0.11148700 1.0
S S24 1 0.50000000 0.50000000 0.00000000 1.0
S S25 1 0.50000000 0.50000000 0.50000000 1.0
S S26 1 0.50000000 0.76263900 0.61148700 1.0
S S27 1 0.00000000 0.73736100 0.38851300 1.0
S S28 1 0.50000000 0.93091000 0.25000000 1.0
S S29 1 0.50000000 0.76263900 0.88851300 1.0
S S30 1 0.00000000 0.56909000 0.75000000 1.0
S S31 1 0.00000000 0.73736100 0.11148700 1.0
|
[
[
1.9860960010359294,
5.306246864165612,
10.328538750000002
],
[
-1.8359964628397203e-16,
1.4829161400279813,
3.442846250000002
],
[
-1.7801258464419825e-15,
4.966041906025471,
0.8690983359650019
],
[
1.9860960010359312,
1.823121098168123,
7.754790835965002
],
[
-1.7801258464419825e-15,
4.966041906025471,
6.016594164035001
],
[
1.9860960010359312,
1.823121098168123,
12.902286664035001
],
[
1.9860960010359303,
4.581870328270172,
3.4428462500000028
],
[
-5.045710441537377e-16,
2.207292675923422,
10.32853875
],
[
0,
0,
6.8856925
],
[
0,
0,
0
],
[
-1.1159651501424093e-15,
3.5661979645168023,
12.236054600505001
],
[
1.9860960010359305,
3.2229650396767915,
1.5353303994950012
],
[
-1.9860582642965894e-15,
5.851036460274123,
3.4428462500000023
],
[
-1.1159651501424093e-15,
3.5661979645168023,
8.421022899495002
],
[
1.986096001035932,
0.9381265439194708,
10.328538750000002
],
[
1.9860960010359305,
3.2229650396767915,
5.350362100505003
]
] |
[
[
3.9721920020718637,
0,
1.1252304148332173e-15
],
[
-1.9860960010359348,
6.789163004193594,
4.331395491191524e-16
],
[
0,
0,
13.771385
]
] |
[
19,
19,
65,
65,
65,
65,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.911691
| 1.0077
| 0
| 63
| 63
|
[
"Cu",
"K",
"S",
"Tb"
] |
mp-1218957
|
mp-1218957
|
SmZnSi
|
# generated using pymatgen
data_SmZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16530393
_cell_length_b 4.16530393
_cell_length_c 4.16928500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999892
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnSi
_chemical_formula_sum 'Sm1 Zn1 Si1'
_cell_volume 62.64488441
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 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_SmZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16530393
_cell_length_b 4.16530393
_cell_length_c 4.16928500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmZnSi
_chemical_formula_sum 'Sm1 Zn1 Si1'
_cell_volume 62.64488367
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.50000000 1.0
Si Si2 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.082651998997615,
1.2024196660782085,
4.169285000000001
],
[
-9.68310764829699e-16,
2.4048393321564183,
2.0846425000000006
],
[
0,
0,
2.0846425
]
] |
[
[
4.16530399799523,
0,
1.179934591058531e-15
],
[
-2.0826519989976164,
3.607258998234627,
2.5505130626751955e-16
],
[
0,
0,
4.169285
]
] |
[
62,
30,
14
] |
[
1,
1,
1
] | -0.622183
| 0
| 0
| 187
| 187
|
[
"Si",
"Sm",
"Zn"
] |
mp-2545
|
mp-2545
|
YbHg
|
# generated using pymatgen
data_YbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75450000
_cell_length_b 3.75450000
_cell_length_c 3.75450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg
_chemical_formula_sum 'Yb1 Hg1'
_cell_volume 52.92444665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_YbHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.75450000
_cell_length_b 3.75450000
_cell_length_c 3.75450000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbHg
_chemical_formula_sum 'Yb1 Hg1'
_cell_volume 52.92444665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8772499999999999,
1.87725,
1.8772500000000003
],
[
0,
0,
0
]
] |
[
[
3.7545,
0,
2.298968203699369e-16
],
[
-2.298968203699369e-16,
3.7545,
2.298968203699369e-16
],
[
0,
0,
3.7545
]
] |
[
70,
80
] |
[
1,
1,
1
] | -0.637793
| 0
| 0
| 221
| 221
|
[
"Hg",
"Yb"
] |
mp-2809
|
mp-2809
|
Sb2S3
|
# generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87034000
_cell_length_b 11.23080100
_cell_length_c 12.13389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2S3
_chemical_formula_sum 'Sb8 S12'
_cell_volume 527.42432346
_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 0.75000000 0.46659600 0.85905400 1
Sb Sb1 1 0.25000000 0.53340400 0.14094600 1
Sb Sb2 1 0.25000000 0.96659600 0.64094600 1
Sb Sb3 1 0.75000000 0.03340400 0.35905400 1
Sb Sb4 1 0.25000000 0.17181000 0.96603800 1
Sb Sb5 1 0.75000000 0.82819000 0.03396200 1
Sb Sb6 1 0.75000000 0.67181000 0.53396200 1
Sb Sb7 1 0.25000000 0.32819000 0.46603800 1
S S8 1 0.75000000 0.05716500 0.87589600 1
S S9 1 0.25000000 0.94283500 0.12410400 1
S S10 1 0.25000000 0.55716500 0.62410400 1
S S11 1 0.75000000 0.44283500 0.37589600 1
S S12 1 0.75000000 0.37510700 0.04529100 1
S S13 1 0.25000000 0.62489300 0.95470900 1
S S14 1 0.25000000 0.87510700 0.45470900 1
S S15 1 0.75000000 0.12489300 0.54529100 1
S S16 1 0.25000000 0.18794000 0.30080000 1
S S17 1 0.75000000 0.81206000 0.69920000 1
S S18 1 0.75000000 0.68794000 0.19920000 1
S S19 1 0.25000000 0.31206000 0.80080000 1
|
# generated using pymatgen
data_Sb2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87034000
_cell_length_b 11.23080100
_cell_length_c 12.13389700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sb2S3
_chemical_formula_sum 'Sb8 S12'
_cell_volume 527.42432346
_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 0.75000000 0.46659600 0.85905400 1.0
Sb Sb1 1 0.25000000 0.53340400 0.14094600 1.0
Sb Sb2 1 0.25000000 0.96659600 0.64094600 1.0
Sb Sb3 1 0.75000000 0.03340400 0.35905400 1.0
Sb Sb4 1 0.25000000 0.17181000 0.96603800 1.0
Sb Sb5 1 0.75000000 0.82819000 0.03396200 1.0
Sb Sb6 1 0.75000000 0.67181000 0.53396200 1.0
Sb Sb7 1 0.25000000 0.32819000 0.46603800 1.0
S S8 1 0.75000000 0.05716500 0.87589600 1.0
S S9 1 0.25000000 0.94283500 0.12410400 1.0
S S10 1 0.25000000 0.55716500 0.62410400 1.0
S S11 1 0.75000000 0.44283500 0.37589600 1.0
S S12 1 0.75000000 0.37510700 0.04529100 1.0
S S13 1 0.25000000 0.62489300 0.95470900 1.0
S S14 1 0.25000000 0.87510700 0.45470900 1.0
S S15 1 0.75000000 0.12489300 0.54529100 1.0
S S16 1 0.25000000 0.18794000 0.30080000 1.0
S S17 1 0.75000000 0.81206000 0.69920000 1.0
S S18 1 0.75000000 0.68794000 0.19920000 1.0
S S19 1 0.25000000 0.31206000 0.80080000 1.0
|
[
[
2.9027549999999995,
5.240246823396,
10.423672753438
],
[
0.9675849999999997,
5.990554176603999,
1.7102242465620001
],
[
0.9675849999999994,
10.855647323396,
7.777172746562001
],
[
2.902755,
0.375153676604,
4.356724253438
],
[
0.9675849999999999,
1.9295639198099999,
11.721805590086
],
[
2.9027549999999995,
9.301237080189999,
0.41209140991400073
],
[
2.9027549999999995,
7.54496441981,
6.479039909914001
],
[
0.9675849999999998,
3.6858365801899997,
5.654857090086
],
[
2.902755,
0.642008739165,
10.628031846712
],
[
0.9675849999999994,
10.588792260835,
1.5058651532880007
],
[
0.9675849999999997,
6.257409239165,
7.572813653288
],
[
2.9027549999999995,
4.973391760835,
4.561083346712
],
[
2.9027549999999995,
4.212752070707,
0.5495563290270004
],
[
0.9675849999999996,
7.018048929293,
11.584340670973
],
[
0.9675849999999995,
9.828152570707,
5.517392170973
],
[
2.902755,
1.402648429293,
6.616504829027
],
[
0.9675849999999999,
2.11071673994,
3.6498762176
],
[
2.9027549999999995,
9.12008426006,
8.4840207824
],
[
2.9027549999999995,
7.72611723994,
2.4170722824000004
],
[
0.9675849999999998,
3.50468376006,
9.7168247176
]
] |
[
[
3.87034,
0,
2.3698997463059836e-16
],
[
-6.876882248255447e-16,
11.230801,
6.876882248255447e-16
],
[
0,
0,
12.133897
]
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.551105
| 1.3091
| 0
| 62
| 62
|
[
"Sb",
"S"
] |
mp-1095346
|
mp-1095346
|
EuCdPt
|
# generated using pymatgen
data_EuCdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40957600
_cell_length_b 7.46904000
_cell_length_c 8.69556200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdPt
_chemical_formula_sum 'Eu4 Cd4 Pt4'
_cell_volume 286.39093903
_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 0.25000000 0.03352800 0.32120700 1
Eu Eu1 1 0.25000000 0.53352800 0.17879300 1
Eu Eu2 1 0.75000000 0.96647200 0.67879300 1
Eu Eu3 1 0.75000000 0.46647200 0.82120700 1
Cd Cd4 1 0.25000000 0.14094300 0.93655900 1
Cd Cd5 1 0.25000000 0.64094300 0.56344100 1
Cd Cd6 1 0.75000000 0.85905700 0.06344100 1
Cd Cd7 1 0.75000000 0.35905700 0.43655900 1
Pt Pt8 1 0.25000000 0.26217200 0.62718000 1
Pt Pt9 1 0.25000000 0.76217200 0.87282000 1
Pt Pt10 1 0.75000000 0.73782800 0.37282000 1
Pt Pt11 1 0.75000000 0.23782800 0.12718000 1
|
# generated using pymatgen
data_EuCdPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40957600
_cell_length_b 7.46904000
_cell_length_c 8.69556200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCdPt
_chemical_formula_sum 'Eu4 Cd4 Pt4'
_cell_volume 286.39093903
_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 0.25000000 0.03352800 0.67879300 1.0
Eu Eu1 1 0.25000000 0.53352800 0.82120700 1.0
Eu Eu2 1 0.75000000 0.96647200 0.32120700 1.0
Eu Eu3 1 0.75000000 0.46647200 0.17879300 1.0
Cd Cd4 1 0.25000000 0.14094300 0.06344100 1.0
Cd Cd5 1 0.25000000 0.64094300 0.43655900 1.0
Cd Cd6 1 0.75000000 0.85905700 0.93655900 1.0
Cd Cd7 1 0.75000000 0.35905700 0.56344100 1.0
Pt Pt8 1 0.25000000 0.26217200 0.37282000 1.0
Pt Pt9 1 0.25000000 0.76217200 0.12718000 1.0
Pt Pt10 1 0.75000000 0.73782800 0.62718000 1.0
Pt Pt11 1 0.75000000 0.23782800 0.87282000 1.0
|
[
[
1.102394,
0.25042197312000003,
2.7930753833340005
],
[
1.1023939999999999,
3.9849419731199998,
1.5547056166660005
],
[
3.3071819999999996,
7.21861802688,
5.902486616666001
],
[
3.307182,
3.48409802688,
7.140856383334001
],
[
1.102394,
1.05270890472,
8.143906851158
],
[
1.1023939999999999,
4.78722890472,
4.899436148842001
],
[
3.3071819999999996,
6.4163310952799995,
0.5516551488420006
],
[
3.307182,
2.68181109528,
3.7961258511580005
],
[
1.1023939999999999,
1.95817315488,
5.45368257516
],
[
1.1023939999999997,
5.69269315488,
7.589660424840002
],
[
3.3071819999999996,
5.51086684512,
3.2418794248400005
],
[
3.307182,
1.77634684512,
1.1059015751600003
]
] |
[
[
4.409576,
0,
2.700086566998495e-16
],
[
-4.573467964351773e-16,
7.46904,
4.573467964351773e-16
],
[
0,
0,
8.695562
]
] |
[
63,
63,
63,
63,
48,
48,
48,
48,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.741972
| 0
| 0
| 62
| 62
|
[
"Cd",
"Eu",
"Pt"
] |
mp-505090
|
mp-505090
|
Na(CuO)2
|
# generated using pymatgen
data_Na(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98108100
_cell_length_b 6.20003400
_cell_length_c 13.29617400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CuO)2
_chemical_formula_sum 'Na4 Cu8 O8'
_cell_volume 245.75057210
_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 0.85129500 0.92248800 1
Na Na1 1 0.25000000 0.14870500 0.07751200 1
Na Na2 1 0.75000000 0.35129500 0.57751200 1
Na Na3 1 0.25000000 0.64870500 0.42248800 1
Cu Cu4 1 0.75000000 0.36633400 0.88708300 1
Cu Cu5 1 0.25000000 0.63366600 0.11291700 1
Cu Cu6 1 0.75000000 0.86633400 0.61291700 1
Cu Cu7 1 0.25000000 0.13366600 0.38708300 1
Cu Cu8 1 0.75000000 0.88647300 0.24204000 1
Cu Cu9 1 0.25000000 0.11352700 0.75796000 1
Cu Cu10 1 0.75000000 0.38647300 0.25796000 1
Cu Cu11 1 0.25000000 0.61352700 0.74204000 1
O O12 1 0.75000000 0.85167900 0.10260900 1
O O13 1 0.25000000 0.14832100 0.89739100 1
O O14 1 0.75000000 0.35167900 0.39739100 1
O O15 1 0.25000000 0.64832100 0.60260900 1
O O16 1 0.75000000 0.42093400 0.12002000 1
O O17 1 0.25000000 0.57906600 0.87998000 1
O O18 1 0.75000000 0.92093400 0.37998000 1
O O19 1 0.25000000 0.07906600 0.62002000 1
|
# generated using pymatgen
data_Na(CuO)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.98108100
_cell_length_b 6.20003400
_cell_length_c 13.29617400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na(CuO)2
_chemical_formula_sum 'Na4 Cu8 O8'
_cell_volume 245.75057210
_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 0.35129500 0.42248800 1.0
Na Na1 1 0.25000000 0.64870500 0.57751200 1.0
Na Na2 1 0.75000000 0.85129500 0.07751200 1.0
Na Na3 1 0.25000000 0.14870500 0.92248800 1.0
Cu Cu4 1 0.75000000 0.86633400 0.38708300 1.0
Cu Cu5 1 0.25000000 0.13366600 0.61291700 1.0
Cu Cu6 1 0.75000000 0.36633400 0.11291700 1.0
Cu Cu7 1 0.25000000 0.63366600 0.88708300 1.0
Cu Cu8 1 0.75000000 0.38647300 0.74204000 1.0
Cu Cu9 1 0.25000000 0.61352700 0.25796000 1.0
Cu Cu10 1 0.75000000 0.88647300 0.75796000 1.0
Cu Cu11 1 0.25000000 0.11352700 0.24204000 1.0
O O12 1 0.75000000 0.35167900 0.60260900 1.0
O O13 1 0.25000000 0.64832100 0.39739100 1.0
O O14 1 0.75000000 0.85167900 0.89739100 1.0
O O15 1 0.25000000 0.14832100 0.10260900 1.0
O O16 1 0.75000000 0.92093400 0.62002000 1.0
O O17 1 0.25000000 0.07906600 0.37998000 1.0
O O18 1 0.75000000 0.42093400 0.87998000 1.0
O O19 1 0.25000000 0.57906600 0.12002000 1.0
|
[
[
2.2358107499999997,
5.2780579440299995,
12.265560960912001
],
[
0.7452702499999999,
0.92197605597,
1.0306130390880002
],
[
2.23581075,
2.17804094403,
7.678700039088001
],
[
0.7452702499999998,
4.0219930559699995,
5.617473960912
],
[
2.23581075,
2.271283255356,
11.794809920442
],
[
0.7452702499999998,
3.9287507446439993,
1.5013640795580003
],
[
2.2358107499999997,
5.371300255356,
8.149451079558002
],
[
0.74527025,
0.828733744644,
5.146722920442
],
[
2.2358107499999997,
5.496162740081999,
3.2182059549600006
],
[
0.74527025,
0.7038712599179999,
10.07796804504
],
[
2.23581075,
2.396145740082,
3.4298810450400006
],
[
0.7452702499999998,
3.803888259918,
9.86629295496
],
[
2.2358107499999997,
5.280438757085999,
1.3643071179660007
],
[
0.7452702499999999,
0.919595242914,
11.931866882034
],
[
2.23581075,
2.180421757086,
5.2837798820340005
],
[
0.7452702499999998,
4.0196122429139995,
8.012394117966
],
[
2.23581075,
2.6098051117559997,
1.5958068034800004
],
[
0.7452702499999998,
3.5902288882439994,
11.70036719652
],
[
2.2358107499999997,
5.709822111756,
5.052280196520001
],
[
0.74527025,
0.49021188824399997,
8.24389380348
]
] |
[
[
2.981081,
0,
1.8253856523244954e-16
],
[
-3.7964258963523803e-16,
6.200034,
3.7964258963523803e-16
],
[
0,
0,
13.296174
]
] |
[
11,
11,
11,
11,
29,
29,
29,
29,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.126376
| 0
| 0
| 62
| 62
|
[
"Cu",
"Na",
"O"
] |
mp-819
|
mp-819
|
HfCr2
|
# generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01674301
_cell_length_b 5.01674301
_cell_length_c 5.01674301
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2
_chemical_formula_sum 'Hf2 Cr4'
_cell_volume 89.27925635
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cr Cr2 1 0.12500000 0.12500000 0.12500000 1
Cr Cr3 1 0.62500000 0.12500000 0.12500000 1
Cr Cr4 1 0.12500000 0.62500000 0.12500000 1
Cr Cr5 1 0.12500000 0.12500000 0.62500000 1
|
# generated using pymatgen
data_HfCr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09474600
_cell_length_b 7.09474600
_cell_length_c 7.09474600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfCr2
_chemical_formula_sum 'Hf8 Cr16'
_cell_volume 357.11702597
_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
Cr Cr8 1 0.12500000 0.12500000 0.62500000 1.0
Cr Cr9 1 0.37500000 0.12500000 0.87500000 1.0
Cr Cr10 1 0.37500000 0.37500000 0.62500000 1.0
Cr Cr11 1 0.12500000 0.37500000 0.87500000 1.0
Cr Cr12 1 0.12500000 0.62500000 0.12500000 1.0
Cr Cr13 1 0.37500000 0.62500000 0.37500000 1.0
Cr Cr14 1 0.37500000 0.87500000 0.12500000 1.0
Cr Cr15 1 0.12500000 0.87500000 0.37500000 1.0
Cr Cr16 1 0.62500000 0.12500000 0.12500000 1.0
Cr Cr17 1 0.87500000 0.12500000 0.37500000 1.0
Cr Cr18 1 0.87500000 0.37500000 0.12500000 1.0
Cr Cr19 1 0.62500000 0.37500000 0.37500000 1.0
Cr Cr20 1 0.62500000 0.62500000 0.62500000 1.0
Cr Cr21 1 0.87500000 0.62500000 0.87500000 1.0
Cr Cr22 1 0.87500000 0.87500000 0.62500000 1.0
Cr Cr23 1 0.62500000 0.87500000 0.87500000 1.0
|
[
[
2.896417927278673,
2.048076757529033,
5.016743009999999
],
[
1.4482089636393363,
1.024038378764516,
2.5083715049999995
],
[
2.896417927278673,
3.584134325675809,
7.5251145149999985
],
[
5.068731372737678,
3.584134325675809,
6.270928762499999
],
[
5.068731372737678,
3.5841343256758087,
8.779300267499998
],
[
4.3446268909180095,
1.5360575681467747,
7.5251145149999985
]
] |
[
[
4.34462689091801,
0,
2.5083715049999995
],
[
1.4482089636393363,
4.0961535150580675,
2.508371505
],
[
0,
0,
5.016743009999999
]
] |
[
72,
72,
24,
24,
24,
24
] |
[
1,
1,
1
] | -0.10348
| 0
| 0
| 227
| 227
|
[
"Hf",
"Cr"
] |
mp-1271310
|
mp-1271310
|
Cr2NiO4
|
# generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94522398
_cell_length_b 6.01420550
_cell_length_c 5.98732972
_cell_angle_alpha 59.99881371
_cell_angle_beta 90.10557082
_cell_angle_gamma 119.69490268
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiO4
_chemical_formula_sum 'Cr4 Ni2 O8'
_cell_volume 152.20727434
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.50026900 0.00019400 0.00062500 1
Cr Cr1 1 0.00099000 0.50189300 0.49838800 1
Cr Cr2 1 0.99923200 0.49843900 0.99998800 1
Cr Cr3 1 0.99994000 0.00041300 0.00052200 1
Ni Ni4 1 0.62550700 0.75008800 0.62959000 1
Ni Ni5 1 0.37472400 0.24901000 0.37942500 1
O O6 1 0.75662100 0.47310300 0.75955700 1
O O7 1 0.76536100 0.03204900 0.75622100 1
O O8 1 0.76120900 0.02192800 0.21883300 1
O O9 1 0.24296200 0.52594300 0.23423500 1
O O10 1 0.78321800 0.52640300 0.23328900 1
O O11 1 0.23932500 0.97819400 0.24049800 1
O O12 1 0.21687100 0.47365700 0.76012800 1
O O13 1 0.23377100 0.96868700 0.78870400 1
|
# generated using pymatgen
data_Cr2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.94522398
_cell_length_b 5.98732972
_cell_length_c 8.55195753
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiO4
_chemical_formula_sum 'Cr8 Ni4 O16'
_cell_volume 304.41561911
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.00000000 0.49881500 0.00000000 1.0
Cr Cr1 1 0.75000000 0.75020250 0.25082000 1.0
Cr Cr2 1 0.75000000 0.25020250 0.24918000 1.0
Cr Cr3 1 0.50000000 0.49881500 0.00000000 1.0
Cr Cr4 1 0.50000000 0.99881500 0.50000000 1.0
Cr Cr5 1 0.25000000 0.25020250 0.75082000 1.0
Cr Cr6 1 0.25000000 0.75020250 0.74918000 1.0
Cr Cr7 1 0.00000000 0.99881500 0.50000000 1.0
Ni Ni8 1 0.25000000 0.49490300 0.37491750 1.0
Ni Ni9 1 0.25000000 0.99490300 0.12508250 1.0
Ni Ni10 1 0.75000000 0.99490300 0.87491750 1.0
Ni Ni11 1 0.75000000 0.49490300 0.62508250 1.0
O O12 1 0.98039350 0.50342850 0.23642500 1.0
O O13 1 0.75000000 0.72729150 0.01589800 1.0
O O14 1 0.75000000 0.26974000 0.01083750 1.0
O O15 1 0.51960650 0.00342850 0.26357500 1.0
O O16 1 0.98039350 0.00342850 0.26357500 1.0
O O17 1 0.75000000 0.76974000 0.48916250 1.0
O O18 1 0.51960650 0.50342850 0.23642500 1.0
O O19 1 0.75000000 0.22729150 0.48410200 1.0
O O20 1 0.48039350 0.00342850 0.73642500 1.0
O O21 1 0.25000000 0.22729150 0.51589800 1.0
O O22 1 0.25000000 0.76974000 0.51083750 1.0
O O23 1 0.01960650 0.50342850 0.76357500 1.0
O O24 1 0.48039350 0.50342850 0.76357500 1.0
O O25 1 0.25000000 0.26974000 0.98916250 1.0
O O26 1 0.01960650 0.00342850 0.73642500 1.0
O O27 1 0.25000000 0.72729150 0.98410200 1.0
|
[
[
0.8783654628003278,
4.9050709805656485,
1.5588662143498855
],
[
3.457184279710284,
4.90771207180692,
-2.921585586979155
],
[
-0.851265243340048,
2.4622677642341624,
1.5160455675238271
],
[
-1.7031983412451526,
4.904501525948572,
3.0273540935659535
],
[
0.8772638330969661,
3.045217473917583,
-1.4461921502549988
],
[
2.597196504970236,
1.8240465930535865,
1.5627872730948014
],
[
-0.05087289080029883,
3.7669422919643645,
0.16434511065276536
],
[
0.851340272853226,
1.039401948911323,
4.488776430077558
],
[
-0.060765697263279135,
3.7271737415079778,
2.9092940069678384
],
[
3.5026359523528225,
1.177308148074488,
-0.09476347526900789
],
[
0.710346105464495,
1.17969396655638,
1.4898425699664952
],
[
2.5981388500032185,
3.835512482406878,
-4.429380153984962
],
[
2.7398920536152644,
3.761419563997023,
-1.4229575283666522
],
[
3.5453730208732233,
1.1909897861589172,
-2.786856101577878
]
] |
[
[
5.166923027252491,
0,
-2.940849299575718
],
[
-1.7051026275835777,
4.909091526525874,
-2.973476515729478
],
[
0,
0,
6.000705150938536
]
] |
[
24,
24,
24,
24,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.030438
| 2.7948
| 0.010379
| 46
| 46
|
[
"Cr",
"Ni",
"O"
] |
mp-680111
|
mp-680111
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35149010
_cell_length_b 4.35149010
_cell_length_c 29.30578000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000152
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd4 I8'
_cell_volume 480.57360028
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.56252800 1
Cd Cd1 1 0.66666700 0.33333300 0.31245100 1
Cd Cd2 1 0.66666700 0.33333300 0.81245900 1
Cd Cd3 1 0.66666700 0.33333300 0.06254800 1
I I4 1 0.33333300 0.66666700 0.37122900 1
I I5 1 0.33333300 0.66666700 0.12132100 1
I I6 1 0.33333300 0.66666700 0.87123400 1
I I7 1 0.00000000 0.00000000 0.00378100 1
I I8 1 0.66666700 0.33333300 0.50374100 1
I I9 1 0.00000000 0.00000000 0.75370200 1
I I10 1 0.33333300 0.66666700 0.62130900 1
I I11 1 0.00000000 0.00000000 0.25369600 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35149010
_cell_length_b 4.35149010
_cell_length_c 29.30578000
_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 480.57360761
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.00000000 0.00000000 0.56252800 1.0
Cd Cd1 1 0.66666667 0.33333333 0.31245100 1.0
Cd Cd2 1 0.66666667 0.33333333 0.81245900 1.0
Cd Cd3 1 0.66666667 0.33333333 0.06254800 1.0
I I4 1 0.33333333 0.66666667 0.37122900 1.0
I I5 1 0.33333333 0.66666667 0.12132100 1.0
I I6 1 0.33333333 0.66666667 0.87123400 1.0
I I7 1 0.00000000 0.00000000 0.00378100 1.0
I I8 1 0.66666667 0.33333333 0.50374100 1.0
I I9 1 0.00000000 0.00000000 0.75370200 1.0
I I10 1 0.33333333 0.66666667 0.62130900 1.0
I I11 1 0.00000000 0.00000000 0.25369600 1.0
|
[
[
0,
0,
12.820458188159998
],
[
2.0903686189324075e-16,
2.512333999851109,
20.14915973322
],
[
2.0903686189324075e-16,
2.512333999851109,
5.496035286980002
],
[
2.0903686189324075e-16,
2.512333999851109,
27.47276207256
],
[
2.17574500001271,
1.2561669999255545,
18.426624596379998
],
[
2.17574500001271,
1.2561669999255545,
25.75037346462
],
[
2.17574500001271,
1.2561669999255545,
3.773588067480002
],
[
0,
0,
29.19497484582
],
[
2.0903686189324075e-16,
2.512333999851109,
14.54325707702
],
[
0,
0,
7.21795500244
],
[
2.17574500001271,
1.2561669999255545,
11.09783513398
],
[
0,
0,
21.87102083712
]
] |
[
[
4.35149000002542,
0,
1.2326767928935112e-15
],
[
-2.1757450000127094,
3.7685009997766628,
2.6645192112431983e-16
],
[
0,
0,
29.30578
]
] |
[
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.837307
| 2.3871
| 0.001802
| 156
| 156
|
[
"Cd",
"I"
] |
mp-20122
|
mp-20122
|
DyGe
|
# generated using pymatgen
data_DyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79186899
_cell_length_b 5.79186899
_cell_length_c 3.96400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.35552195
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGe
_chemical_formula_sum 'Dy2 Ge2'
_cell_volume 91.77723484
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13830500 0.86169500 0.25000000 1
Dy Dy1 1 0.86169500 0.13830500 0.75000000 1
Ge Ge2 1 0.41472100 0.58527900 0.25000000 1
Ge Ge3 1 0.58527900 0.41472100 0.75000000 1
|
# generated using pymatgen
data_DyGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30600200
_cell_length_b 10.75366600
_cell_length_c 3.96400500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyGe
_chemical_formula_sum 'Dy4 Ge4'
_cell_volume 183.55446957
_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 0.50000000 0.36169500 0.75000000 1.0
Dy Dy1 1 0.00000000 0.13830500 0.25000000 1.0
Dy Dy2 1 0.00000000 0.86169500 0.75000000 1.0
Dy Dy3 1 0.50000000 0.63830500 0.25000000 1.0
Ge Ge4 1 0.50000000 0.08527900 0.75000000 1.0
Ge Ge5 1 0.00000000 0.41472100 0.25000000 1.0
Ge Ge6 1 0.00000000 0.58527900 0.75000000 1.0
Ge Ge7 1 0.50000000 0.91472100 0.25000000 1.0
|
[
[
2.97300375,
3.4445747842639944,
2.8104973683010885
],
[
0.9910012500000001,
0.55286605531845,
1.380709275538133
],
[
2.97300375,
2.3396181771499736,
0.051015533897785355
],
[
0.9910012500000002,
1.6578226624324714,
4.140191109941435
]
] |
[
[
3.964005,
0,
2.4272530175270517e-16
],
[
6.428375154874918e-16,
3.9974408395824446,
-1.6006623461607792
],
[
0,
0,
5.79186899
]
] |
[
66,
66,
32,
32
] |
[
1,
1,
1
] | -0.869639
| 0
| 0
| 63
| 63
|
[
"Dy",
"Ge"
] |
mp-755115
|
mp-755115
|
CuReO4
|
# generated using pymatgen
data_CuReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78284900
_cell_length_b 4.93880617
_cell_length_c 5.87079727
_cell_angle_alpha 90.07757622
_cell_angle_beta 94.61580650
_cell_angle_gamma 92.18327112
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuReO4
_chemical_formula_sum 'Cu2 Re2 O8'
_cell_volume 138.12594233
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50803300 0.75193500 0.66640500 1
Cu Cu1 1 0.49196700 0.24806500 0.33359500 1
Re Re2 1 0.01586300 0.25326900 0.82463800 1
Re Re3 1 0.98413700 0.74673100 0.17536200 1
O O4 1 0.21428700 0.94849400 0.90012700 1
O O5 1 0.25016900 0.40782100 0.63928700 1
O O6 1 0.20911800 0.43553200 0.11366100 1
O O7 1 0.26172600 0.88997600 0.37188900 1
O O8 1 0.73827400 0.11002400 0.62811100 1
O O9 1 0.79088200 0.56446800 0.88633900 1
O O10 1 0.74983100 0.59217900 0.36071300 1
O O11 1 0.78571300 0.05150600 0.09987300 1
|
# generated using pymatgen
data_CuReO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78284900
_cell_length_b 4.93880617
_cell_length_c 5.87079727
_cell_angle_alpha 90.07757622
_cell_angle_beta 94.61580650
_cell_angle_gamma 92.18327112
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuReO4
_chemical_formula_sum 'Cu2 Re2 O8'
_cell_volume 138.12594227
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50803300 0.75193500 0.66640500 1.0
Cu Cu1 1 0.49196700 0.24806500 0.33359500 1.0
Re Re2 1 0.01586300 0.25326900 0.82463800 1.0
Re Re3 1 0.98413700 0.74673100 0.17536200 1.0
O O4 1 0.21428700 0.94849400 0.90012700 1.0
O O5 1 0.25016900 0.40782100 0.63928700 1.0
O O6 1 0.20911800 0.43553200 0.11366100 1.0
O O7 1 0.26172600 0.88997600 0.37188900 1.0
O O8 1 0.73827400 0.11002400 0.62811100 1.0
O O9 1 0.79088200 0.56446800 0.88633900 1.0
O O10 1 0.74983100 0.59217900 0.36071300 1.0
O O11 1 0.78571300 0.05150600 0.09987300 1.0
|
[
[
2.2796223381853364,
3.7109288701908563,
3.71176137239877
],
[
2.298413440351732,
1.2242435452318283,
1.7674544004234494
],
[
0.0276801688911591,
1.2499261824816879,
4.833483340691391
],
[
4.5503556096459095,
3.6852462329409965,
0.645732432130829
],
[
0.8420273733928331,
4.680981424993924,
5.195642707235447
],
[
1.115438938507696,
2.0126669496300944,
3.6541086123316657
],
[
0.9144892707652437,
2.1494255124338726,
0.5838799307344904
],
[
1.0792625874320796,
4.392185005588219,
2.0765967930424676
],
[
3.498773191104989,
0.5429874098344654,
3.4026189797797524
],
[
3.6635465077718252,
2.785746902988812,
4.8953358420877295
],
[
3.4625968400293723,
2.92250546579259,
1.8251071604905544
],
[
3.7360084051442355,
0.2541909904287608,
0.28357306558677275
]
] |
[
[
4.767336860496979,
0,
-0.38489455094584846
],
[
-0.18930108195991008,
4.935172415422684,
-0.006686946231931539
],
[
0,
0,
5.87079727
]
] |
[
29,
29,
75,
75,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.713341
| 0.2027
| 0.056393
| 2
| 2
|
[
"Cu",
"Re",
"O"
] |
mp-1106152
|
mp-1106152
|
Nd5Pb3
|
# generated using pymatgen
data_Nd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42516224
_cell_length_b 9.42516224
_cell_length_c 6.91315400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000166
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Pb3
_chemical_formula_sum 'Nd10 Pb6'
_cell_volume 531.84431943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Nd Nd1 1 0.33333300 0.66666700 0.00000000 1
Nd Nd2 1 0.33333300 0.66666700 0.50000000 1
Nd Nd3 1 0.66666700 0.33333300 0.50000000 1
Nd Nd4 1 0.75932800 0.75932800 0.75000000 1
Nd Nd5 1 0.24067200 0.00000000 0.75000000 1
Nd Nd6 1 0.00000000 0.24067200 0.75000000 1
Nd Nd7 1 0.24067200 0.24067200 0.25000000 1
Nd Nd8 1 0.75932800 0.00000000 0.25000000 1
Nd Nd9 1 0.00000000 0.75932800 0.25000000 1
Pb Pb10 1 0.39285600 0.39285600 0.75000000 1
Pb Pb11 1 0.60714400 0.00000000 0.75000000 1
Pb Pb12 1 0.00000000 0.60714400 0.75000000 1
Pb Pb13 1 0.60714400 0.60714400 0.25000000 1
Pb Pb14 1 0.39285600 0.00000000 0.25000000 1
Pb Pb15 1 0.00000000 0.39285600 0.25000000 1
|
# generated using pymatgen
data_Nd5Pb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.42516224
_cell_length_b 9.42516224
_cell_length_c 6.91315400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd5Pb3
_chemical_formula_sum 'Nd10 Pb6'
_cell_volume 531.84432871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Nd Nd1 1 0.33333333 0.66666667 0.00000000 1.0
Nd Nd2 1 0.33333333 0.66666667 0.50000000 1.0
Nd Nd3 1 0.66666667 0.33333333 0.50000000 1.0
Nd Nd4 1 0.75932800 0.75932800 0.75000000 1.0
Nd Nd5 1 0.24067200 0.00000000 0.75000000 1.0
Nd Nd6 1 0.00000000 0.24067200 0.75000000 1.0
Nd Nd7 1 0.24067200 0.24067200 0.25000000 1.0
Nd Nd8 1 0.75932800 0.00000000 0.25000000 1.0
Nd Nd9 1 0.00000000 0.75932800 0.25000000 1.0
Pb Pb10 1 0.39285600 0.39285600 0.75000000 1.0
Pb Pb11 1 0.60714400 0.00000000 0.75000000 1.0
Pb Pb12 1 0.00000000 0.60714400 0.75000000 1.0
Pb Pb13 1 0.60714400 0.60714400 0.25000000 1.0
Pb Pb14 1 0.39285600 0.00000000 0.25000000 1.0
Pb Pb15 1 0.00000000 0.39285600 0.25000000 1.0
|
[
[
6.9131540000000005,
2.7208099326982484,
4.712581198828575
],
[
6.913154000000001,
5.441619865396498,
1.5765714709385787e-7
],
[
3.456577000000002,
5.441619865396498,
1.5765714664976866e-7
],
[
3.4565770000000007,
2.7208099326982484,
4.712581198828574
],
[
1.7282885000000006,
1.964468304367058,
-1.1341862663971478
],
[
1.7282885000000023,
6.1979614937276875,
3.578394976257589
],
[
1.7282885,
2.0305604911055917e-16,
2.2683726466252803
],
[
5.184865500000003,
6.197961493727688,
-3.578394617117132
],
[
5.184865500000001,
1.9644683043670572,
1.1341863802281322
],
[
5.1848655,
4.891463367521029e-16,
7.156789593374722
],
[
1.728288500000002,
4.9557702773344365,
6.563947032059606
],
[
1.7282885000000012,
3.206659520760309,
1.8513658613835542
],
[
1.7282885,
4.6305525057193655e-18,
5.72243070304256
],
[
5.184865500000001,
3.206659520760309,
-1.8513656755738852
],
[
5.184865500000002,
4.9557702773344365,
2.8612154951021664
],
[
5.1848655,
3.4548826645419254e-16,
3.7027315369574403
]
] |
[
[
6.913154,
0,
4.2330859590563606e-16
],
[
3.125042323217417e-15,
8.162429798094747,
-4.712580883514281
],
[
0,
0,
9.42516224
]
] |
[
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.53861
| 0
| 0
| 193
| 193
|
[
"Nd",
"Pb"
] |
mp-1215596
|
mp-1215596
|
YbYAl6
|
# generated using pymatgen
data_YbYAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08097043
_cell_length_b 6.08097043
_cell_length_c 9.74802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000471
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbYAl6
_chemical_formula_sum 'Yb2 Y2 Al12'
_cell_volume 312.17124420
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Y Y2 1 0.33333300 0.66666700 0.25000000 1
Y Y3 1 0.66666700 0.33333300 0.75000000 1
Al Al4 1 0.82216700 0.64433500 0.25000000 1
Al Al5 1 0.35566500 0.17783300 0.25000000 1
Al Al6 1 0.82216700 0.17783300 0.25000000 1
Al Al7 1 0.17783300 0.35566500 0.75000000 1
Al Al8 1 0.64433500 0.82216700 0.75000000 1
Al Al9 1 0.17783300 0.82216700 0.75000000 1
Al Al10 1 0.50000000 0.50000000 0.50000000 1
Al Al11 1 0.50000000 0.00000000 0.50000000 1
Al Al12 1 0.00000000 0.50000000 0.50000000 1
Al Al13 1 0.50000000 0.50000000 0.00000000 1
Al Al14 1 0.50000000 0.00000000 0.00000000 1
Al Al15 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_YbYAl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08097043
_cell_length_b 6.08097043
_cell_length_c 9.74802200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbYAl6
_chemical_formula_sum 'Yb2 Y2 Al12'
_cell_volume 312.17125869
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1.0
Y Y2 1 0.33333333 0.66666667 0.25000000 1.0
Y Y3 1 0.66666667 0.33333333 0.75000000 1.0
Al Al4 1 0.82216750 0.64433500 0.25000000 1.0
Al Al5 1 0.35566500 0.17783250 0.25000000 1.0
Al Al6 1 0.82216750 0.17783250 0.25000000 1.0
Al Al7 1 0.17783250 0.35566500 0.75000000 1.0
Al Al8 1 0.64433500 0.82216750 0.75000000 1.0
Al Al9 1 0.17783250 0.82216750 0.75000000 1.0
Al Al10 1 0.50000000 0.50000000 0.50000000 1.0
Al Al11 1 0.50000000 0.00000000 0.50000000 1.0
Al Al12 1 0.00000000 0.50000000 0.50000000 1.0
Al Al13 1 0.50000000 0.50000000 0.00000000 1.0
Al Al14 1 0.50000000 0.00000000 0.00000000 1.0
Al Al15 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
4.874011
],
[
0,
0,
0
],
[
3.0404849985429134,
1.7554249990045103,
7.311016500000002
],
[
2.6055028499701186e-16,
3.5108499980090206,
2.437005500000001
],
[
-1.4183923327902663,
4.329762781744621,
7.311016500000001
],
[
1.4183923327902654,
4.329762781744621,
7.311016500000002
],
[
1.1488627055197647e-15,
1.8730349630878143,
7.311016500000001
],
[
4.45887733133318,
0.9365122152689104,
2.4370055000000015
],
[
1.6220926657526478,
0.9365122152689104,
2.437005500000002
],
[
3.0404849985429125,
3.393240033925717,
2.437005500000002
],
[
-4.440892098500626e-16,
5.266274997013531,
4.874011000000001
],
[
1.520242499271457,
2.6331374985067657,
4.874011000000001
],
[
4.560727497814369,
2.6331374985067657,
4.874011000000002
],
[
-4.440892098500626e-16,
5.266274997013531,
9.748022000000002
],
[
1.520242499271457,
2.6331374985067657,
9.748022000000002
],
[
4.560727497814369,
2.6331374985067657,
1.908774627016234e-15
]
] |
[
[
6.080969997085827,
0,
1.7225986026960036e-15
],
[
-3.0404849985429148,
5.266274997013531,
3.723520486404602e-16
],
[
0,
0,
9.748022
]
] |
[
70,
70,
39,
39,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.315624
| 0
| 0.032145
| 194
| 194
|
[
"Al",
"Y",
"Yb"
] |
mp-12448
|
mp-12448
|
LiSm2OsO6
|
# generated using pymatgen
data_LiSm2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82385600
_cell_length_b 5.41668900
_cell_length_c 9.39443343
_cell_angle_alpha 55.52612457
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSm2OsO6
_chemical_formula_sum 'Li2 Sm4 Os2 O12'
_cell_volume 244.31203829
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Sm Sm2 1 0.07489100 0.77114300 0.74829000 1
Sm Sm3 1 0.57489200 0.22885700 0.75171000 1
Sm Sm4 1 0.42510900 0.77114300 0.24829000 1
Sm Sm5 1 0.92510900 0.22885700 0.25171000 1
Os Os6 1 0.50000000 0.50000000 0.00000000 1
Os Os7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.29085900 0.26536500 0.55867000 1
O O9 1 0.79085900 0.73463500 0.94133000 1
O O10 1 0.70914100 0.73463500 0.44133000 1
O O11 1 0.20914100 0.26536500 0.05867000 1
O O12 1 0.03813400 0.63454300 0.25607100 1
O O13 1 0.53813400 0.36545700 0.24392900 1
O O14 1 0.31715100 0.85195600 0.94830500 1
O O15 1 0.81715100 0.14804400 0.55169500 1
O O16 1 0.68284900 0.14804400 0.05169500 1
O O17 1 0.18284900 0.85195600 0.44830500 1
O O18 1 0.46186600 0.63454300 0.75607100 1
O O19 1 0.96186600 0.36545700 0.74392900 1
|
# generated using pymatgen
data_LiSm2OsO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41668900
_cell_length_b 5.82385600
_cell_length_c 9.39443343
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.47387543
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSm2OsO6
_chemical_formula_sum 'Li2 Sm4 Os2 O12'
_cell_volume 244.31203842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.22885700 0.92510900 0.74829000 1.0
Sm Sm3 1 0.77114300 0.42510900 0.75171000 1.0
Sm Sm4 1 0.22885700 0.57489100 0.24829000 1.0
Sm Sm5 1 0.77114300 0.07489100 0.25171000 1.0
Os Os6 1 0.50000000 0.50000000 0.00000000 1.0
Os Os7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.73463500 0.70914100 0.55867000 1.0
O O9 1 0.26536500 0.20914100 0.94133000 1.0
O O10 1 0.26536500 0.29085900 0.44133000 1.0
O O11 1 0.73463500 0.79085900 0.05867000 1.0
O O12 1 0.36545700 0.96186600 0.25607100 1.0
O O13 1 0.63454300 0.46186600 0.24392900 1.0
O O14 1 0.14804400 0.68284900 0.94830500 1.0
O O15 1 0.85195600 0.18284900 0.55169500 1.0
O O16 1 0.85195600 0.31715100 0.05169500 1.0
O O17 1 0.14804400 0.81715100 0.44830500 1.0
O O18 1 0.36545700 0.53813400 0.75607100 1.0
O O19 1 0.63454300 0.03813400 0.74392900 1.0
|
[
[
0,
0,
0
],
[
2.7081225575897063,
2.911928,
3.837957409970722
],
[
2.602868666266424,
5.387701600304,
1.9162346847996414
],
[
0.10525389132328156,
2.4757677764480004,
1.9217227251710811
],
[
5.3109912238561305,
3.3480823996959996,
5.754192094770364
],
[
2.813376448912988,
0.43615439969600023,
5.759680135141803
],
[
2.7081225575897063,
2.911928,
-0.034671944768609936
],
[
-3.566083304547554e-16,
5.823856,
3.872629354739333
],
[
0.9530695716925454,
4.1299350676960005,
3.406012928731803
],
[
1.7550529858971613,
1.2180070676960002,
0.4319444812389209
],
[
4.463175543486868,
1.6939209323039999,
4.269901891209642
],
[
3.661192129282251,
4.605848932304,
7.243970338702525
],
[
0.5924613881690154,
5.6017690752960005,
5.754337315782836
],
[
2.115661169420691,
2.689841075296,
5.828878803666552
],
[
1.0818353830608212,
3.9768142457440003,
0.38654046983422696
],
[
1.6262871745288856,
1.0648862457439996,
3.451416940136497
],
[
4.334409732118592,
1.8470417542559998,
7.28937435010722
],
[
3.789957940650526,
4.758969754256,
4.2244978798049475
],
[
3.3005839457587216,
3.1340149247039992,
1.847036016274893
],
[
4.823783727010397,
0.22208692470399938,
1.9215775041586092
]
] |
[
[
5.416245115179413,
0,
-0.06934388953722076
],
[
-3.566083304547554e-16,
5.823856,
3.566083304547554e-16
],
[
0,
0,
7.745258709478665
]
] |
[
3,
3,
62,
62,
62,
62,
76,
76,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.842935
| 0.3964
| 0
| 14
| 14
|
[
"Li",
"O",
"Os",
"Sm"
] |
mp-1225367
|
mp-1225367
|
Eu2CuSi3
|
# generated using pymatgen
data_Eu2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07778734
_cell_length_b 4.07659900
_cell_length_c 8.77888300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 60.00411880
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CuSi3
_chemical_formula_sum 'Eu2 Cu1 Si3'
_cell_volume 126.38935089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99992200 0.00009600 0.00771100 1
Eu Eu1 1 0.99992200 0.00009600 0.49228900 1
Cu Cu2 1 0.66661900 0.66671400 0.25000000 1
Si Si3 1 0.66663600 0.66656000 0.75000000 1
Si Si4 1 0.33338100 0.33315000 0.25000000 1
Si Si5 1 0.33332000 0.33338300 0.75000000 1
|
# generated using pymatgen
data_Eu2CuSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07702306
_cell_length_b 4.07702306
_cell_length_c 8.77888300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2CuSi3
_chemical_formula_sum 'Eu2 Cu1 Si3'
_cell_volume 126.37356265
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75771100 1.0
Eu Eu1 1 0.00000000 0.00000000 0.24228900 1.0
Cu Cu2 1 0.66666667 0.33333333 0.00000000 1.0
Si Si3 1 0.66666667 0.33333333 0.50000000 1.0
Si Si4 1 0.33333333 0.66666667 0.00000000 1.0
Si Si5 1 0.33333333 0.66666667 0.50000000 1.0
|
[
[
4.076366660400359,
0.000275465891042448,
8.711189033187
],
[
4.076366660400359,
0.000275465891042448,
4.457135466813001
],
[
2.038412933156892,
1.1772046625742243,
6.58416225
],
[
2.0388477703835575,
1.1772046625742243,
2.1947207500000014
],
[
0.0008770676333398666,
2.3542409848817005,
6.58416225
],
[
0.00002439523011444351,
2.3544093251484486,
2.1947207500000006
]
] |
[
[
4.076599,
0,
2.4961969583786505e-16
],
[
-2.0379592005293286,
3.531613987722674,
2.496716285472008e-16
],
[
0,
0,
8.778883
]
] |
[
63,
63,
29,
14,
14,
14
] |
[
1,
1,
1
] | -0.412908
| 0
| 0.077715
| 187
| 187
|
[
"Cu",
"Eu",
"Si"
] |
mp-761033
|
mp-761033
|
Hf3N2O3
|
# generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62843789
_cell_length_b 5.62843789
_cell_length_c 10.57302330
_cell_angle_alpha 89.70653202
_cell_angle_beta 89.70653202
_cell_angle_gamma 42.16718783
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N2O3
_chemical_formula_sum 'Hf6 N4 O6'
_cell_volume 224.84467859
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85453800 0.85453800 0.56543600 1
Hf Hf1 1 0.85313300 0.85313300 0.93727600 1
Hf Hf2 1 0.80689600 0.80689600 0.24808700 1
Hf Hf3 1 0.19246000 0.19246000 0.75653700 1
Hf Hf4 1 0.14206900 0.14206900 0.05853100 1
Hf Hf5 1 0.13806900 0.13806900 0.43767200 1
N N6 1 0.70036700 0.70036700 0.42662900 1
N N7 1 0.69687900 0.69687900 0.08083100 1
N N8 1 0.76235900 0.76235900 0.74449600 1
N N9 1 0.29904200 0.29904200 0.92563500 1
O O10 1 0.95459400 0.95459400 0.11704700 1
O O11 1 0.95697200 0.95697200 0.38142000 1
O O12 1 0.04672000 0.04672000 0.61262100 1
O O13 1 0.04404600 0.04404600 0.88423700 1
O O14 1 0.30689500 0.30689500 0.57119900 1
O O15 1 0.24496300 0.24496300 0.25234700 1
|
# generated using pymatgen
data_Hf3N2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50330200
_cell_length_b 4.04943200
_cell_length_c 10.57302330
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.31452345
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf3N2O3
_chemical_formula_sum 'Hf12 N8 O12'
_cell_volume 449.68935664
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf0 1 0.85453800 0.00000000 0.43456400 1.0
Hf Hf1 1 0.85313300 0.00000000 0.06272400 1.0
Hf Hf2 1 0.80689600 0.00000000 0.75191300 1.0
Hf Hf3 1 0.69246000 0.50000000 0.24346300 1.0
Hf Hf4 1 0.64206900 0.50000000 0.94146900 1.0
Hf Hf5 1 0.63806900 0.50000000 0.56232800 1.0
Hf Hf6 1 0.35453800 0.50000000 0.43456400 1.0
Hf Hf7 1 0.35313300 0.50000000 0.06272400 1.0
Hf Hf8 1 0.30689600 0.50000000 0.75191300 1.0
Hf Hf9 1 0.19246000 0.00000000 0.24346300 1.0
Hf Hf10 1 0.14206900 0.00000000 0.94146900 1.0
Hf Hf11 1 0.13806900 0.00000000 0.56232800 1.0
N N12 1 0.70036700 0.00000000 0.57337100 1.0
N N13 1 0.69687900 0.00000000 0.91916900 1.0
N N14 1 0.76235900 0.00000000 0.25550400 1.0
N N15 1 0.79904200 0.50000000 0.07436500 1.0
N N16 1 0.20036700 0.50000000 0.57337100 1.0
N N17 1 0.19687900 0.50000000 0.91916900 1.0
N N18 1 0.26235900 0.50000000 0.25550400 1.0
N N19 1 0.29904200 0.00000000 0.07436500 1.0
O O20 1 0.95459400 0.00000000 0.88295300 1.0
O O21 1 0.95697200 0.00000000 0.61858000 1.0
O O22 1 0.54672000 0.50000000 0.38737900 1.0
O O23 1 0.54404600 0.50000000 0.11576300 1.0
O O24 1 0.80689500 0.50000000 0.42880100 1.0
O O25 1 0.74496300 0.50000000 0.74765300 1.0
O O26 1 0.45459400 0.50000000 0.88295300 1.0
O O27 1 0.45697200 0.50000000 0.61858000 1.0
O O28 1 0.04672000 0.00000000 0.38737900 1.0
O O29 1 0.04404600 0.00000000 0.11576300 1.0
O O30 1 0.30689500 0.00000000 0.42880100 1.0
O O31 1 0.24496300 0.00000000 0.74765300 1.0
|
[
[
2.0247159993261756,
3.7237635758138437,
5.998809695370543
],
[
2.0247159993261756,
3.7090066588570765,
9.930201670780091
],
[
2.0247159993261756,
3.2233728016826553,
2.6407244165459387
],
[
3.287548657140797e-17,
2.0214350444836158,
8.009980046235995
],
[
2.4783163905725484e-18,
1.4921711282071224,
0.6270409372717795
],
[
-7.905848048405632e-17,
1.4501585532412362,
4.635476935182489
],
[
2.024715999326176,
2.104483402047431,
4.52231097140279
],
[
2.024715999326175,
2.0678484366771785,
0.8659795517563482
],
[
2.0247159993261756,
2.755594288868736,
7.886700458101886
],
[
-7.374137413311063e-17,
3.140881110737136,
9.80400236722638
],
[
2.024715999326175,
4.774666126010521,
1.263751306578635
],
[
2.0247159993261756,
4.79964260182774,
4.059110304454378
],
[
-2.6919584822218574e-17,
0.4907068756015511,
6.47994985466051
],
[
-6.477607667359129e-18,
0.46262146923685615,
9.351597975776947
],
[
-2.599922818917696e-17,
3.2233622985389134,
6.056995063398269
],
[
-1.4507431170753368e-16,
2.5728816003420967,
2.6821946081847936
]
] |
[
[
4.049431998652351,
0,
2.4795619677572357e-16
],
[
-2.0247159993261756,
5.251571870735778,
0.028828634323742386
],
[
0,
0,
10.5730233
]
] |
[
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.111771
| 3.1674
| 0
| 8
| 8
|
[
"Hf",
"N",
"O"
] |
mp-10638
|
mp-10638
|
ZrSb
|
# generated using pymatgen
data_ZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60776358
_cell_length_b 5.60776358
_cell_length_c 14.21265800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20213069
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSb
_chemical_formula_sum 'Zr6 Sb6'
_cell_volume 286.08146404
_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
Zr Zr0 1 0.61906700 0.38093300 0.75000000 1
Zr Zr1 1 0.38093300 0.61906700 0.25000000 1
Zr Zr2 1 0.92875200 0.07124800 0.89177800 1
Zr Zr3 1 0.07124800 0.92875200 0.10822200 1
Zr Zr4 1 0.07124800 0.92875200 0.39177800 1
Zr Zr5 1 0.92875200 0.07124800 0.60822200 1
Sb Sb6 1 0.33090700 0.66909300 0.75000000 1
Sb Sb7 1 0.66909300 0.33090700 0.25000000 1
Sb Sb8 1 0.35730600 0.64269400 0.45088200 1
Sb Sb9 1 0.64269400 0.35730600 0.54911800 1
Sb Sb10 1 0.64269400 0.35730600 0.95088200 1
Sb Sb11 1 0.35730600 0.64269400 0.04911800 1
|
# generated using pymatgen
data_ZrSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81734000
_cell_length_b 10.54589801
_cell_length_c 14.21265800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSb
_chemical_formula_sum 'Zr12 Sb12'
_cell_volume 572.16292888
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.38093300 0.25000000 1.0
Zr Zr1 1 0.50000000 0.11906700 0.75000000 1.0
Zr Zr2 1 0.00000000 0.07124800 0.39177800 1.0
Zr Zr3 1 0.50000000 0.42875200 0.60822200 1.0
Zr Zr4 1 0.50000000 0.42875200 0.89177800 1.0
Zr Zr5 1 0.00000000 0.07124800 0.10822200 1.0
Zr Zr6 1 0.50000000 0.88093300 0.25000000 1.0
Zr Zr7 1 0.00000000 0.61906700 0.75000000 1.0
Zr Zr8 1 0.50000000 0.57124800 0.39177800 1.0
Zr Zr9 1 0.00000000 0.92875200 0.60822200 1.0
Zr Zr10 1 0.00000000 0.92875200 0.89177800 1.0
Zr Zr11 1 0.50000000 0.57124800 0.10822200 1.0
Sb Sb12 1 0.50000000 0.16909300 0.25000000 1.0
Sb Sb13 1 0.00000000 0.33090700 0.75000000 1.0
Sb Sb14 1 0.50000000 0.14269400 0.95088200 1.0
Sb Sb15 1 0.00000000 0.35730600 0.04911800 1.0
Sb Sb16 1 0.00000000 0.35730600 0.45088200 1.0
Sb Sb17 1 0.50000000 0.14269400 0.54911800 1.0
Sb Sb18 1 0.00000000 0.66909300 0.25000000 1.0
Sb Sb19 1 0.50000000 0.83090700 0.75000000 1.0
Sb Sb20 1 0.00000000 0.64269400 0.95088200 1.0
Sb Sb21 1 0.50000000 0.85730600 0.04911800 1.0
Sb Sb22 1 0.50000000 0.85730600 0.45088200 1.0
Sb Sb23 1 0.00000000 0.64269400 0.54911800 1.0
|
[
[
-8.541825094849387e-17,
4.017280565617151,
3.553164499999999
],
[
1.9086700013487155,
1.2556684380359207,
10.6594935
],
[
-1.5564212148845854e-16,
0.7513741412245473,
1.5381222740760006
],
[
1.9086700013487152,
4.5215748624285235,
12.674535725924
],
[
1.9086700013487152,
4.5215748624285235,
8.644451274076001
],
[
-1.5564212148845854e-16,
0.7513741412245473,
5.568206725923997
],
[
1.9086700013487155,
1.7832375317494178,
3.553164499999999
],
[
-8.172281065227786e-17,
3.4897114719036537,
10.6594935
],
[
1.9086700013487148,
1.5048363702545426,
7.804426335644
],
[
1.974797826794416e-16,
3.7681126333985286,
6.408231664356
],
[
1.974797826794416e-16,
3.7681126333985286,
0.6980973356440006
],
[
1.9086700013487148,
1.5048363702545426,
13.514560664356
]
] |
[
[
3.8173400026974305,
0,
1.0813644135414968e-15
],
[
-1.908670001348715,
5.272949003653071,
3.4337648593110516e-16
],
[
0,
0,
14.212658
]
] |
[
40,
40,
40,
40,
40,
40,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.803324
| 0
| 0.005146
| 63
| 63
|
[
"Zr",
"Sb"
] |
mp-761285
|
mp-761285
|
Sc2V2O7
|
# generated using pymatgen
data_Sc2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52456762
_cell_length_b 5.52456762
_cell_length_c 5.19295838
_cell_angle_alpha 84.28516513
_cell_angle_beta 84.28516513
_cell_angle_gamma 110.26780452
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2V2O7
_chemical_formula_sum 'Sc2 V2 O7'
_cell_volume 146.40715906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68602600 0.31397400 0.50000000 1
Sc Sc1 1 0.31397400 0.68602600 0.50000000 1
V V2 1 0.74638800 0.74638800 0.89247100 1
V V3 1 0.25361200 0.25361200 0.10752900 1
O O4 1 0.94538800 0.60461400 0.69757000 1
O O5 1 0.60461400 0.94538800 0.69757000 1
O O6 1 0.56927600 0.56927600 0.22984700 1
O O7 1 0.43072400 0.43072400 0.77015300 1
O O8 1 0.00000000 0.00000000 0.00000000 1
O O9 1 0.39538600 0.05461200 0.30243000 1
O O10 1 0.05461200 0.39538600 0.30243000 1
|
# generated using pymatgen
data_Sc2V2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31635400
_cell_length_b 9.06570801
_cell_length_c 5.19295838
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.03150867
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2V2O7
_chemical_formula_sum 'Sc4 V4 O14'
_cell_volume 292.81431864
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.81397400 0.50000000 1.0
Sc Sc1 1 0.50000000 0.18602600 0.50000000 1.0
Sc Sc2 1 0.00000000 0.31397400 0.50000000 1.0
Sc Sc3 1 0.00000000 0.68602600 0.50000000 1.0
V V4 1 0.25361200 0.00000000 0.89247100 1.0
V V5 1 0.74638800 0.00000000 0.10752900 1.0
V V6 1 0.75361200 0.50000000 0.89247100 1.0
V V7 1 0.24638800 0.50000000 0.10752900 1.0
O O8 1 0.22499900 0.82961300 0.69757000 1.0
O O9 1 0.22499900 0.17038700 0.69757000 1.0
O O10 1 0.43072400 0.00000000 0.22984700 1.0
O O11 1 0.56927600 0.00000000 0.77015300 1.0
O O12 1 0.00000000 0.00000000 0.00000000 1.0
O O13 1 0.77500100 0.82961300 0.30243000 1.0
O O14 1 0.77500100 0.17038700 0.30243000 1.0
O O15 1 0.72499900 0.32961300 0.69757000 1.0
O O16 1 0.72499900 0.67038700 0.69757000 1.0
O O17 1 0.93072400 0.50000000 0.22984700 1.0
O O18 1 0.06927600 0.50000000 0.77015300 1.0
O O19 1 0.50000000 0.50000000 0.00000000 1.0
O O20 1 0.27500100 0.32961300 0.30243000 1.0
O O21 1 0.27500100 0.67038700 0.30243000 1.0
|
[
[
2.3498555223891358,
1.6102999072199675,
2.9305762838930414
],
[
2.0729042135299873,
3.5184684214313466,
0.1631324980858701
],
[
0.00001550385815838544,
3.8280511352853974,
2.6394618712005418
],
[
4.422744232060965,
1.3007171933659172,
0.45424691077836954
],
[
1.1126328685639733,
3.100925134259186,
3.909388359175877
],
[
0.8589645498204442,
4.848676032687009,
1.3746005105293098
],
[
3.5557322500801094,
2.9196847190613053,
1.6573004211490356
],
[
0.8670274858390132,
2.209083609590009,
1.4364083608298759
],
[
0,
0,
0
],
[
3.563795186098679,
0.28009229596430557,
1.719108271449602
],
[
3.3101268673551503,
2.0278431943921285,
-0.8156795771969659
]
] |
[
[
5.167148447333518,
0,
-0.5171012083055354
],
[
-0.7443887114143949,
5.128768328651314,
-1.9137576297155525
],
[
0,
0,
5.52456762
]
] |
[
21,
21,
23,
23,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.122697
| 0.6345
| 0.03415
| 12
| 12
|
[
"Sc",
"V",
"O"
] |
mp-753597
|
mp-753597
|
Li2VF6
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23021800
_cell_length_b 5.20005500
_cell_length_c 9.21503242
_cell_angle_alpha 55.99188280
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li4 V2 F12'
_cell_volume 207.75778293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23831100 0.49566100 0.50259200 1
Li Li1 1 0.29343700 0.71728600 0.77463700 1
Li Li2 1 0.76168900 0.49566100 0.00259200 1
Li Li3 1 0.70656300 0.71728600 0.27463700 1
V V4 1 0.25001500 0.00175800 0.99941200 1
V V5 1 0.74998500 0.00175800 0.49941200 1
F F6 1 0.19171700 0.35969000 0.76793500 1
F F7 1 0.94230500 0.06689300 0.07417300 1
F F8 1 0.92540700 0.74414000 0.44094500 1
F F9 1 0.43485900 0.26590500 0.03990300 1
F F10 1 0.46381200 0.89434600 0.43209800 1
F F11 1 0.67144200 0.67481700 0.73301200 1
F F12 1 0.80828300 0.35969000 0.26793500 1
F F13 1 0.05769500 0.06689300 0.57417300 1
F F14 1 0.07459300 0.74414000 0.94094500 1
F F15 1 0.56514100 0.26590500 0.53990300 1
F F16 1 0.53618800 0.89434600 0.93209800 1
F F17 1 0.32855800 0.67481700 0.23301200 1
|
# generated using pymatgen
data_Li2VF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.20005500
_cell_length_b 5.23021800
_cell_length_c 9.21503242
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.00811720
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VF6
_chemical_formula_sum 'Li4 V2 F12'
_cell_volume 207.75778292
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50433900 0.76168900 0.50259200 1.0
Li Li1 1 0.28271400 0.70656300 0.77463700 1.0
Li Li2 1 0.50433900 0.23831100 0.00259200 1.0
Li Li3 1 0.28271400 0.29343700 0.27463700 1.0
V V4 1 0.99824200 0.74998500 0.99941200 1.0
V V5 1 0.99824200 0.25001500 0.49941200 1.0
F F6 1 0.64031000 0.80828300 0.76793500 1.0
F F7 1 0.93310700 0.05769500 0.07417300 1.0
F F8 1 0.25586000 0.07459300 0.44094500 1.0
F F9 1 0.73409500 0.56514100 0.03990300 1.0
F F10 1 0.10565400 0.53618800 0.43209800 1.0
F F11 1 0.32518300 0.32855800 0.73301200 1.0
F F12 1 0.64031000 0.19171700 0.26793500 1.0
F F13 1 0.93310700 0.94230500 0.57417300 1.0
F F14 1 0.25586000 0.92540700 0.94094500 1.0
F F15 1 0.73409500 0.43485900 0.53990300 1.0
F F16 1 0.10565400 0.46381200 0.93209800 1.0
F F17 1 0.32518300 0.67144200 0.23301200 1.0
|
[
[
5.1908764206901,
1.246418481798,
3.8309610174359703
],
[
2.557980293067125,
1.5347394792660003,
1.7369526998528755
],
[
2.5908960446280695,
3.9837995182019994,
7.634815335033466
],
[
5.157960669129155,
3.695478520734,
5.572114834275775
],
[
0.006083954079984516,
1.30763295327,
0.004528371819474891
],
[
2.606064330142015,
3.9225850467300005,
3.839690506242373
],
[
0.6636449909898325,
1.0027217043060002,
1.7767440130604557
],
[
0.7335376634591324,
4.92846057249,
7.0768241532129785
],
[
0.9624347358068823,
4.840080348726,
4.276424949861393
],
[
1.5901895976855547,
2.2744073692619997,
7.343770959383169
],
[
1.6974959877663864,
2.425837871016,
4.3484329700910385
],
[
2.1206947935780036,
3.5117880343560004,
2.05229396012011
],
[
3.263625367051863,
4.227496295693999,
5.611906147483355
],
[
3.3335180395211634,
0.30175742751000006,
3.272969835615483
],
[
3.562415111868913,
0.390137651274,
0.47257063226389606
],
[
4.190169973747586,
2.9558106307380005,
3.539916641785673
],
[
4.297476363828417,
2.804380128984,
0.5445786524935424
],
[
4.720675169640034,
1.7184299656440003,
5.887456094543008
]
] |
[
[
5.199960752124061,
0,
0.03130781682540389
],
[
-3.202584866271436e-16,
5.230218,
3.202584866271436e-16
],
[
0,
0,
7.639016452020395
]
] |
[
3,
3,
3,
3,
23,
23,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.11269
| 2.0221
| 0.03841
| 7
| 7
|
[
"F",
"Li",
"V"
] |
mp-755255
|
mp-755255
|
Cu3OF5
|
# generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61220700
_cell_length_b 5.88329400
_cell_length_c 7.62943713
_cell_angle_alpha 88.85585386
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 206.98327007
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97296300 0.44252400 0.67490900 1
Cu Cu1 1 0.52364700 0.90520400 0.66618500 1
Cu Cu2 1 0.02364700 0.09479600 0.33381500 1
Cu Cu3 1 0.48732200 0.24500700 0.01055200 1
Cu Cu4 1 0.47296300 0.55747600 0.32509100 1
Cu Cu5 1 0.98732200 0.75499300 0.98944800 1
O O6 1 0.31186500 0.27713200 0.22580900 1
O O7 1 0.81186500 0.72286800 0.77419100 1
F F8 1 0.79773200 0.39282100 0.44307000 1
F F9 1 0.21573800 0.10897200 0.56454000 1
F F10 1 0.71573800 0.89102800 0.43546000 1
F F11 1 0.29773200 0.60717900 0.55693000 1
F F12 1 0.79665300 0.07183500 0.11196700 1
F F13 1 0.19232900 0.77157700 0.21482000 1
F F14 1 0.69232900 0.22842300 0.78518000 1
F F15 1 0.29665300 0.92816500 0.88803300 1
F F16 1 0.70175200 0.57426000 0.10421800 1
F F17 1 0.20175200 0.42574000 0.89578200 1
|
# generated using pymatgen
data_Cu3OF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88329400
_cell_length_b 4.61220700
_cell_length_c 7.62943713
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.14414614
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu3OF5
_chemical_formula_sum 'Cu6 O2 F10'
_cell_volume 206.98327012
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44252400 0.52703700 0.32509100 1.0
Cu Cu1 1 0.90520400 0.97635300 0.33381500 1.0
Cu Cu2 1 0.09479600 0.47635300 0.66618500 1.0
Cu Cu3 1 0.24500700 0.01267800 0.98944800 1.0
Cu Cu4 1 0.55747600 0.02703700 0.67490900 1.0
Cu Cu5 1 0.75499300 0.51267800 0.01055200 1.0
O O6 1 0.27713200 0.18813500 0.77419100 1.0
O O7 1 0.72286800 0.68813500 0.22580900 1.0
F F8 1 0.39282100 0.70226800 0.55693000 1.0
F F9 1 0.10897200 0.28426200 0.43546000 1.0
F F10 1 0.89102800 0.78426200 0.56454000 1.0
F F11 1 0.60717900 0.20226800 0.44307000 1.0
F F12 1 0.07183500 0.70334700 0.88803300 1.0
F F13 1 0.77157700 0.30767100 0.78518000 1.0
F F14 1 0.22842300 0.80767100 0.21482000 1.0
F F15 1 0.92816500 0.20334700 0.11196700 1.0
F F16 1 0.57426000 0.79824800 0.89578200 1.0
F F17 1 0.42574000 0.29824800 0.10421800 1.0
|
[
[
0.12470024065899969,
3.2791412928498374,
5.083685521638927
],
[
2.197038641071,
0.5576015433794342,
5.071480283544963
],
[
4.503142141071,
5.324519467838694,
2.4404804666068594
],
[
2.3645770603459995,
4.440960188622608,
-0.008188023854955992
],
[
2.430803740659,
2.6029797183682915,
2.428275228512895
],
[
0.058473560345999244,
1.4411608225955197,
7.520148774006778
],
[
3.1738210639449993,
4.251997051137225,
1.6378756531400769
],
[
0.8677175639450001,
1.6301239600809023,
5.874085097011744
],
[
0.9329018854759997,
3.5715003534704115,
3.309045518349263
],
[
3.6171786862339994,
5.241134520383666,
4.202447693586837
],
[
1.311075186234,
0.6409864908344622,
3.309513056564984
],
[
3.2390053854759997,
2.310620657747716,
4.202915231802559
],
[
0.9378784568289998,
5.459578848377274,
0.745207723032925
],
[
3.725145839897,
1.3436117277454787,
1.6121213771525398
],
[
1.4190423398969998,
4.538509283472649,
5.899839372999281
],
[
3.2439819568290003,
0.4225421628408541,
6.766753027118896
],
[
1.3755815133359994,
2.5042541993160055,
0.7451102848577764
],
[
3.681685013336,
3.377866811902122,
6.766850465294045
]
] |
[
[
4.612207,
0,
2.824162269777508e-16
],
[
-3.601760334292836e-16,
5.8821210112181275,
-0.11747637984817892
],
[
0,
0,
7.62943713
]
] |
[
29,
29,
29,
29,
29,
29,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -1.597752
| 0
| 0.028743
| 4
| 4
|
[
"Cu",
"F",
"O"
] |
mp-18757
|
mp-18757
|
Sr2CdWO6
|
# generated using pymatgen
data_Sr2CdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89135962
_cell_length_b 5.89135962
_cell_length_c 5.89135962
_cell_angle_alpha 120.80467911
_cell_angle_beta 120.80467911
_cell_angle_gamma 88.61181538
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdWO6
_chemical_formula_sum 'Sr2 Cd1 W1 O6'
_cell_volume 142.78373534
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.75000000 0.50000000 1
Sr Sr1 1 0.75000000 0.25000000 0.50000000 1
Cd Cd2 1 0.50000000 0.50000000 0.00000000 1
W W3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.29427700 0.16162300 0.45590000 1
O O5 1 0.83837700 0.29427700 0.13265400 1
O O6 1 0.16162300 0.70572300 0.86734600 1
O O7 1 0.70572300 0.83837700 0.54410000 1
O O8 1 0.76830600 0.76830600 0.00000000 1
O O9 1 0.23169400 0.23169400 0.00000000 1
|
# generated using pymatgen
data_Sr2CdWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81956000
_cell_length_b 5.81956000
_cell_length_c 8.43195799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CdWO6
_chemical_formula_sum 'Sr4 Cd2 W2 O12'
_cell_volume 285.56747006
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.25000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.75000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.75000000 1.0
Cd Cd4 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
W W6 1 0.00000000 0.00000000 0.00000000 1.0
W W7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.70572300 0.16162300 0.00000000 1.0
O O9 1 0.16162300 0.29427700 0.00000000 1.0
O O10 1 0.83837700 0.70572300 0.00000000 1.0
O O11 1 0.29427700 0.83837700 0.00000000 1.0
O O12 1 0.50000000 0.50000000 0.26830600 1.0
O O13 1 0.00000000 0.00000000 0.23169400 1.0
O O14 1 0.20572300 0.66162300 0.50000000 1.0
O O15 1 0.66162300 0.79427700 0.50000000 1.0
O O16 1 0.33837700 0.20572300 0.50000000 1.0
O O17 1 0.79427700 0.33837700 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.76830600 1.0
O O19 1 0.50000000 0.50000000 0.73169400 1.0
|
[
[
0.04053546247654233,
3.592172558095882,
0.07136210338027027
],
[
3.386975340834778,
1.1973908526986274,
0.07136210384888718
],
[
1.7137554016556604,
2.3947817053972544,
-2.8743177063854204
],
[
0,
0,
0
],
[
0.12029397289217438,
4.015459803651669,
-3.2556074476632477
],
[
3.0901283513202387,
3.380105058956134,
-4.438233970367565
],
[
0.33738245199108163,
1.409458351838376,
4.580958177596723
],
[
3.3072168304191467,
0.7741036071428412,
-2.493027965107595
],
[
2.6333771152489076,
3.6798503058938863,
-1.2553368110368748
],
[
0.7941336880624131,
1.1097131049006232,
1.3980610182660327
]
] |
[
[
5.060195280013896,
0,
-2.8743177059168055
],
[
-1.6326844767025752,
4.78956341079451,
-2.874317706854038
],
[
0,
0,
5.89135962
]
] |
[
38,
38,
48,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.59899
| 3.4778
| 0.02387
| 87
| 87
|
[
"Cd",
"O",
"Sr",
"W"
] |
mp-1078258
|
mp-1078258
|
Cs2AgBiCl6
|
# generated using pymatgen
data_Cs2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.74857652
_cell_length_b 7.74857652
_cell_length_c 7.74857652
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgBiCl6
_chemical_formula_sum 'Cs2 Ag1 Bi1 Cl6'
_cell_volume 328.96582293
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.75088700 0.24911300 0.24911300 1
Cl Cl5 1 0.24911300 0.24911300 0.75088700 1
Cl Cl6 1 0.24911300 0.75088700 0.75088700 1
Cl Cl7 1 0.24911300 0.75088700 0.24911300 1
Cl Cl8 1 0.75088700 0.24911300 0.75088700 1
Cl Cl9 1 0.75088700 0.75088700 0.24911300 1
|
# generated using pymatgen
data_Cs2AgBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.95814200
_cell_length_b 10.95814200
_cell_length_c 10.95814200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2AgBiCl6
_chemical_formula_sum 'Cs8 Ag4 Bi4 Cl24'
_cell_volume 1315.86329302
_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
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
Cl Cl16 1 0.00000000 0.24911300 0.00000000 1.0
Cl Cl17 1 0.74911300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.75088700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.74911300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.25088700 1.0
Cl Cl21 1 0.75088700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.74911300 0.50000000 1.0
Cl Cl23 1 0.74911300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.25088700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.24911300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.75088700 1.0
Cl Cl27 1 0.75088700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.24911300 0.50000000 1.0
Cl Cl29 1 0.24911300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.75088700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.24911300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.75088700 1.0
Cl Cl33 1 0.25088700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.74911300 0.00000000 1.0
Cl Cl35 1 0.24911300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.25088700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.74911300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.25088700 1.0
Cl Cl39 1 0.25088700 0.50000000 0.00000000 1.0
|
[
[
2.236821369829209,
1.5816715589092127,
3.8742882600000015
],
[
6.710464109487622,
4.745014676727644,
11.62286478
],
[
4.473642739658414,
3.1633431178184286,
7.74857652
],
[
0,
0,
0
],
[
3.351263933633733,
4.750626447418653,
5.80455940262676
],
[
2.2288851276090536,
1.5760597882182044,
7.74857652
],
[
5.596021545683095,
1.5760597882182037,
9.692593637373239
],
[
3.351263933633733,
4.750626447418653,
9.69259363737324
],
[
5.596021545683095,
1.5760597882182037,
5.804559402626759
],
[
6.718400351707774,
4.750626447418653,
7.748576519999999
]
] |
[
[
6.710464109487622,
0,
3.8742882599999997
],
[
2.236821369829206,
6.326686235636859,
3.874288260000001
],
[
0,
0,
7.74857652
]
] |
[
55,
55,
47,
83,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.706946
| 2.1138
| 0
| 225
| 225
|
[
"Ag",
"Bi",
"Cl",
"Cs"
] |
mp-20086
|
mp-20086
|
MnSn2
|
# generated using pymatgen
data_MnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41101008
_cell_length_b 5.41101008
_cell_length_c 5.41101008
_cell_angle_alpha 104.54056818
_cell_angle_beta 104.54056818
_cell_angle_gamma 119.85912242
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSn2
_chemical_formula_sum 'Mn2 Sn4'
_cell_volume 118.90561496
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.75000000 0.00000000 1
Mn Mn1 1 0.25000000 0.25000000 0.00000000 1
Sn Sn2 1 0.66373800 0.16373800 0.82747600 1
Sn Sn3 1 0.33626200 0.83626200 0.17252400 1
Sn Sn4 1 0.83626200 0.66373800 0.50000000 1
Sn Sn5 1 0.16373800 0.33626200 0.50000000 1
|
# generated using pymatgen
data_MnSn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62239800
_cell_length_b 6.62239800
_cell_length_c 5.42252800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSn2
_chemical_formula_sum 'Mn4 Sn8'
_cell_volume 237.81122960
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.75000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.25000000 1.0
Mn Mn2 1 0.50000000 0.50000000 0.25000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.75000000 1.0
Sn Sn4 1 0.16373800 0.66373800 0.50000000 1.0
Sn Sn5 1 0.33626200 0.83626200 0.00000000 1.0
Sn Sn6 1 0.16373800 0.33626200 0.00000000 1.0
Sn Sn7 1 0.33626200 0.16373800 0.50000000 1.0
Sn Sn8 1 0.66373800 0.16373800 0.00000000 1.0
Sn Sn9 1 0.83626200 0.33626200 0.50000000 1.0
Sn Sn10 1 0.66373800 0.83626200 0.50000000 1.0
Sn Sn11 1 0.83626200 0.66373800 0.00000000 1.0
|
[
[
0.5255538235613505,
1.0488750037075543,
-0.6792588039908043
],
[
1.5766614706840514,
3.146625011122663,
-2.0377764119724135
],
[
1.2478408025790895,
0.6869627814282697,
2.026246235986318
],
[
0.8543744916663131,
3.5085372334019467,
0.6677286280504638
],
[
-1.2235278540847847,
2.7847127888433785,
3.3533402608421934
],
[
3.3257431483301865,
1.4107872259868384,
-0.659365396805411
]
] |
[
[
5.237696058113278,
0,
-1.3585176081142145
],
[
-3.1354807638678763,
4.195500014830217,
-1.358517607849003
],
[
0,
0,
5.41101008
]
] |
[
25,
25,
50,
50,
50,
50
] |
[
1,
1,
1
] | 0.009676
| 0
| 0.009676
| 140
| 140
|
[
"Mn",
"Sn"
] |
mp-1189736
|
mp-1189736
|
ErNiO3
|
# generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55904100
_cell_length_b 5.18140200
_cell_length_c 9.05827700
_cell_angle_alpha 55.06460695
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiO3
_chemical_formula_sum 'Er4 Ni4 O12'
_cell_volume 213.89457569
_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 0.57589900 0.72818000 0.75116600 1
Er Er1 1 0.92410100 0.72818000 0.25116600 1
Er Er2 1 0.42410100 0.27182000 0.24883400 1
Er Er3 1 0.07589900 0.27182000 0.74883400 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.50000000 0.00000000 1
Ni Ni6 1 0.50000000 0.00000000 0.00000000 1
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1
O O8 1 0.96450500 0.86301200 0.74498700 1
O O9 1 0.53549500 0.86301200 0.24498700 1
O O10 1 0.03549500 0.13698800 0.25501300 1
O O11 1 0.46450500 0.13698800 0.75501300 1
O O12 1 0.81130500 0.64601800 0.55168500 1
O O13 1 0.68869500 0.64601800 0.05168500 1
O O14 1 0.18869500 0.35398200 0.44831500 1
O O15 1 0.31130500 0.35398200 0.94831500 1
O O16 1 0.70164600 0.24338200 0.44346300 1
O O17 1 0.79835400 0.24338200 0.94346300 1
O O18 1 0.29835400 0.75661800 0.55653700 1
O O19 1 0.20164600 0.75661800 0.05653700 1
|
# generated using pymatgen
data_ErNiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18140200
_cell_length_b 5.55904100
_cell_length_c 9.05827700
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.93539305
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErNiO3
_chemical_formula_sum 'Er4 Ni4 O12'
_cell_volume 213.89457566
_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 0.27182000 0.42410100 0.75116600 1.0
Er Er1 1 0.27182000 0.07589900 0.25116600 1.0
Er Er2 1 0.72818000 0.57589900 0.24883400 1.0
Er Er3 1 0.72818000 0.92410100 0.74883400 1.0
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1.0
Ni Ni5 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.13698800 0.03549500 0.74498700 1.0
O O9 1 0.13698800 0.46450500 0.24498700 1.0
O O10 1 0.86301200 0.96450500 0.25501300 1.0
O O11 1 0.86301200 0.53549500 0.75501300 1.0
O O12 1 0.35398200 0.18869500 0.55168500 1.0
O O13 1 0.35398200 0.31130500 0.05168500 1.0
O O14 1 0.64601800 0.81130500 0.44831500 1.0
O O15 1 0.64601800 0.68869500 0.94831500 1.0
O O16 1 0.75661800 0.29835400 0.44346300 1.0
O O17 1 0.75661800 0.20164600 0.94346300 1.0
O O18 1 0.24338200 0.70164600 0.55653700 1.0
O O19 1 0.24338200 0.79835400 0.05653700 1.0
|
[
[
2.483683554521218,
3.201446152859,
1.8458779897935547
],
[
5.074383752834354,
5.137115347140999,
5.5568210359629795
],
[
2.697716842105056,
2.3575948471409998,
5.576008102545292
],
[
0.10701664379191991,
0.421925652859,
1.8650650563758675
],
[
-1.7019654417447253e-16,
2.7795205,
3.7129811485404267
],
[
2.5907001983131366,
7.362391820900517e-33,
7.42392419470985
],
[
5.181400396626273,
2.7795205,
-0.004076204742006244
],
[
2.5907001983131366,
0,
3.7109430461694237
],
[
3.150286259748378,
5.361722839704999,
1.8912385948585444
],
[
0.5595860614352416,
2.9768386602950003,
5.606257845769974
],
[
2.0311141368778958,
0.19731816029500002,
5.530647497480303
],
[
4.621814335191033,
2.582202339705,
1.8156282465688725
],
[
1.0243784026142038,
4.510077758505,
3.3283644093096942
],
[
3.61507860092734,
3.8284837414949995,
7.0393074554791175
],
[
4.157021994012069,
1.048963241495,
4.093521683029153
],
[
1.5663217956989326,
1.730557258505,
0.38257863685972954
],
[
3.5588189554207723,
3.900478881486,
4.130023058084463
],
[
0.9681187571076366,
4.438082618514,
0.4190800119150399
],
[
1.6225814412055009,
1.6585621185140003,
3.291863034254384
],
[
4.2132816395186365,
1.1209583814859998,
7.002806080423808
]
] |
[
[
5.181400396626273,
0,
-0.004076204742006414
],
[
-3.4039308834894507e-16,
5.559041,
3.4039308834894507e-16
],
[
0,
0,
7.425962297080853
]
] |
[
68,
68,
68,
68,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.515981
| 0.3644
| 0.001577
| 14
| 14
|
[
"Er",
"Ni",
"O"
] |
mp-7480
|
mp-7480
|
RbLuO2
|
# generated using pymatgen
data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81955049
_cell_length_b 6.81955049
_cell_length_c 6.81955034
_cell_angle_alpha 29.03311988
_cell_angle_beta 29.03311988
_cell_angle_gamma 29.03311554
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb1 Lu1 O2'
_cell_volume 66.07369571
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
O O2 1 0.77618000 0.77618000 0.77618000 1
O O3 1 0.22382000 0.22382000 0.22382000 1
|
# generated using pymatgen
data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41877423
_cell_length_b 3.41877423
_cell_length_c 19.58296097
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb3 Lu3 O6'
_cell_volume 198.22107807
_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
Rb Rb0 1 0.00000000 0.00000000 0.00000000 1.0
Rb Rb1 1 0.66666667 0.33333333 0.33333333 1.0
Rb Rb2 1 0.33333333 0.66666667 0.66666667 1.0
Lu Lu3 1 0.66666667 0.33333333 0.83333333 1.0
Lu Lu4 1 0.33333333 0.66666667 0.16666667 1.0
Lu Lu5 1 1.00000000 1.00000000 0.50000000 1.0
O O6 1 0.00000000 0.00000000 0.77618000 1.0
O O7 1 0.33333333 0.66666667 0.89048667 1.0
O O8 1 0.66666667 0.33333333 0.10951333 1.0
O O9 1 0.00000000 0.00000000 0.22382000 1.0
O O10 1 0.33333333 0.66666667 0.44284667 1.0
O O11 1 0.66666667 0.33333333 0.55715333 1.0
|
[
[
0,
0,
0
],
[
2.4267518399541674,
1.4637378317236227,
4.266724396639101
],
[
3.767192486271251,
2.272248060454483,
5.909348972761876
],
[
1.0863111936370833,
0.6552276029927623,
2.6240998205163275
]
] |
[
[
3.309630923321602,
0,
0.8569492266391007
],
[
1.543872756586732,
2.927475663447245,
0.8569492266391007
],
[
0,
0,
6.81955034
]
] |
[
37,
71,
8,
8
] |
[
1,
1,
1
] | -3.105257
| 3.6905
| 0
| 166
| 166
|
[
"Rb",
"Lu",
"O"
] |
mp-11703
|
mp-11703
|
KSbS2
|
# generated using pymatgen
data_KSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48603911
_cell_length_b 6.48603911
_cell_length_c 6.97694989
_cell_angle_alpha 68.97965401
_cell_angle_beta 68.97965401
_cell_angle_gamma 93.73826911
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbS2
_chemical_formula_sum 'K2 Sb2 S4'
_cell_volume 249.33617509
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85782700 0.14217300 0.75000000 1
K K1 1 0.14217300 0.85782700 0.25000000 1
Sb Sb2 1 0.58509200 0.41490800 0.25000000 1
Sb Sb3 1 0.41490800 0.58509200 0.75000000 1
S S4 1 0.62665300 0.78045600 0.27988100 1
S S5 1 0.21954400 0.37334700 0.22011900 1
S S6 1 0.78045600 0.62665300 0.77988100 1
S S7 1 0.37334700 0.21954400 0.72011900 1
|
# generated using pymatgen
data_KSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.86858200
_cell_length_b 9.46694600
_cell_length_c 6.97694989
_cell_angle_alpha 90.00000000
_cell_angle_beta 121.64601792
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KSbS2
_chemical_formula_sum 'K4 Sb4 S8'
_cell_volume 498.67235016
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.64217300 0.75000000 1.0
K K1 1 0.50000000 0.35782700 0.25000000 1.0
K K2 1 0.00000000 0.14217300 0.75000000 1.0
K K3 1 0.00000000 0.85782700 0.25000000 1.0
Sb Sb4 1 0.50000000 0.91490800 0.25000000 1.0
Sb Sb5 1 0.50000000 0.08509200 0.75000000 1.0
Sb Sb6 1 0.00000000 0.41490800 0.25000000 1.0
Sb Sb7 1 0.00000000 0.58509200 0.75000000 1.0
S S8 1 0.29644550 0.07690150 0.27988100 1.0
S S9 1 0.70355450 0.07690150 0.22011900 1.0
S S10 1 0.29644550 0.92309850 0.77988100 1.0
S S11 1 0.70355450 0.92309850 0.72011900 1.0
S S12 1 0.79644550 0.57690150 0.27988100 1.0
S S13 1 0.20355450 0.57690150 0.22011900 1.0
S S14 1 0.79644550 0.42309850 0.77988100 1.0
S S15 1 0.20355450 0.42309850 0.72011900 1.0
|
[
[
-0.2947637931430583,
5.063459384899492,
2.9061737848105627
],
[
5.0021247843675845,
0.8391985926408418,
-0.582301160189438
],
[
1.7238749711024648,
3.4535979613950287,
-0.582301160189438
],
[
2.9834860201220614,
2.449060016145305,
2.9061737848105627
],
[
1.9646598019208055,
1.2958931430211147,
0.5733318956892159
],
[
3.881068827697231,
3.6989183295995827,
-1.737934216068093
],
[
0.8262921635272941,
2.203739647940751,
4.061806840689217
],
[
2.7427011893037205,
4.606764834519219,
1.7505407289319075
]
] |
[
[
6.054413375964111,
0,
-2.3265386326894384
],
[
-1.3470523847395848,
5.902657977540334,
-2.3265386326894384
],
[
0,
0,
6.97694989
]
] |
[
19,
19,
51,
51,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.990551
| 1.9033
| 0
| 15
| 15
|
[
"K",
"S",
"Sb"
] |
mp-1220271
|
mp-1220271
|
Nd6Cd5Si7
|
# generated using pymatgen
data_Nd6Cd5Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31890500
_cell_length_b 5.89573815
_cell_length_c 17.58681752
_cell_angle_alpha 98.66886670
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.48598080
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Cd5Si7
_chemical_formula_sum 'Nd6 Cd5 Si7'
_cell_volume 411.19265664
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.61675000 0.23349900 0.93731000 1
Nd Nd1 1 0.29096900 0.58193600 0.27330600 1
Nd Nd2 1 0.97614000 0.95228200 0.60973300 1
Nd Nd3 1 0.72977200 0.45954400 0.73819400 1
Nd Nd4 1 0.36332900 0.72665900 0.04992000 1
Nd Nd5 1 0.03705200 0.07410300 0.39323500 1
Cd Cd6 1 0.68522400 0.37044700 0.13694900 1
Cd Cd7 1 0.35534500 0.71069100 0.47346600 1
Cd Cd8 1 0.03293200 0.06586400 0.80192300 1
Cd Cd9 1 0.97348700 0.94697300 0.19220400 1
Cd Cd10 1 0.65575500 0.31150900 0.53248900 1
Si Si11 1 0.28404100 0.56808400 0.87424700 1
Si Si12 1 0.57783400 0.15566800 0.27694900 1
Si Si13 1 0.26138300 0.52276600 0.61675200 1
Si Si14 1 0.89249000 0.78497900 0.92501500 1
Si Si15 1 0.07676000 0.15352000 0.05593400 1
Si Si16 1 0.74981900 0.49963700 0.38900500 1
Si Si17 1 0.44092000 0.88184000 0.72337000 1
|
# generated using pymatgen
data_Nd6Cd5Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.97205379
_cell_length_b 4.31890500
_cell_length_c 17.58681752
_cell_angle_alpha 90.00000000
_cell_angle_beta 99.32184825
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd6Cd5Si7
_chemical_formula_sum 'Nd12 Cd10 Si14'
_cell_volume 822.38531381
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.88325100 0.50000000 0.06269000 1.0
Nd Nd1 1 0.70903250 0.00000000 0.72669400 1.0
Nd Nd2 1 0.52385950 0.50000000 0.39026700 1.0
Nd Nd3 1 0.77022850 0.50000000 0.26180600 1.0
Nd Nd4 1 0.63667100 0.00000000 0.95008000 1.0
Nd Nd5 1 0.96294900 0.00000000 0.60676500 1.0
Nd Nd6 1 0.38325100 0.00000000 0.06269000 1.0
Nd Nd7 1 0.20903250 0.50000000 0.72669400 1.0
Nd Nd8 1 0.02385950 0.00000000 0.39026700 1.0
Nd Nd9 1 0.27022850 0.00000000 0.26180600 1.0
Nd Nd10 1 0.13667100 0.50000000 0.95008000 1.0
Nd Nd11 1 0.46294900 0.50000000 0.60676500 1.0
Cd Cd12 1 0.81477700 0.50000000 0.86305100 1.0
Cd Cd13 1 0.64465500 0.00000000 0.52653400 1.0
Cd Cd14 1 0.96706850 0.00000000 0.19807700 1.0
Cd Cd15 1 0.52651400 0.50000000 0.80779600 1.0
Cd Cd16 1 0.84424600 0.50000000 0.46751100 1.0
Cd Cd17 1 0.31477700 0.00000000 0.86305100 1.0
Cd Cd18 1 0.14465500 0.50000000 0.52653400 1.0
Cd Cd19 1 0.46706850 0.50000000 0.19807700 1.0
Cd Cd20 1 0.02651400 0.00000000 0.80779600 1.0
Cd Cd21 1 0.34424600 0.00000000 0.46751100 1.0
Si Si22 1 0.71595850 0.00000000 0.12575300 1.0
Si Si23 1 0.92216650 0.50000000 0.72305100 1.0
Si Si24 1 0.73861750 0.00000000 0.38324800 1.0
Si Si25 1 0.60751100 0.50000000 0.07498500 1.0
Si Si26 1 0.92324050 0.00000000 0.94406600 1.0
Si Si27 1 0.75018200 0.50000000 0.61099500 1.0
Si Si28 1 0.55908050 0.00000000 0.27663000 1.0
Si Si29 1 0.21595850 0.50000000 0.12575300 1.0
Si Si30 1 0.42216650 0.00000000 0.72305100 1.0
Si Si31 1 0.23861750 0.50000000 0.38324800 1.0
Si Si32 1 0.10751100 0.00000000 0.07498500 1.0
Si Si33 1 0.42324050 0.50000000 0.94406600 1.0
Si Si34 1 0.25018200 0.00000000 0.61099500 1.0
Si Si35 1 0.05908050 0.50000000 0.27663000 1.0
|
[
[
2.159454542366631,
1.2640651750865943,
16.276806343672085
],
[
0.000004027098686588793,
3.150356240194572,
4.289458532477875
],
[
2.159447703582181,
5.155253397495545,
9.877039224111915
],
[
2.1594522695659997,
2.4877775357495917,
12.57411982825729
],
[
-0.000002523828795500548,
3.93382556697566,
0.23220490516989237
],
[
0.000002122294250226362,
0.40116241041478506,
6.849902238641049
],
[
2.1594544736953494,
2.0054439287333294,
2.0793077550221466
],
[
-0.0000025158217924042083,
3.847381544877994,
7.695220719227438
],
[
-3.302688098762074e-8,
0.35655993683871645,
14.044744917582207
],
[
2.159454184601829,
5.126512709036345,
2.5387506141412723
],
[
2.1594545032492527,
1.6863784368500503,
9.087971472709635
],
[
-0.000004603765358768721,
3.0753673502836967,
14.870407505128329
],
[
2.159452421941751,
0.8427209438814726,
4.732320690759136
],
[
-2.6213607547435427e-7,
2.830034798090435,
10.382160739812159
],
[
2.159454265832191,
4.249545467322343,
15.570516238679208
],
[
-7.698115467166876e-8,
0.8310925771814609,
0.8472789880174387
],
[
2.1594544089142436,
2.70482414008086,
6.397368870913988
],
[
-4.4219034279972715e-7,
4.773910098109038,
11.938149090921806
]
] |
[
[
4.318905,
0,
2.64456659203575e-16
],
[
-2.1594530014405593,
5.413578538180439,
-0.8886273003272618
],
[
0,
0,
17.58681752
]
] |
[
60,
60,
60,
60,
60,
60,
48,
48,
48,
48,
48,
14,
14,
14,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.455343
| 0
| 0.052009
| 8
| 8
|
[
"Cd",
"Nd",
"Si"
] |
mp-12689
|
mp-12689
|
Er2InPd2
|
# generated using pymatgen
data_Er2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70508700
_cell_length_b 7.70508700
_cell_length_c 3.68009400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InPd2
_chemical_formula_sum 'Er4 In2 Pd4'
_cell_volume 218.48116632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.32705500 0.82705500 0.50000000 1
Er Er1 1 0.82705500 0.67294500 0.50000000 1
Er Er2 1 0.17294500 0.32705500 0.50000000 1
Er Er3 1 0.67294500 0.17294500 0.50000000 1
In In4 1 0.00000000 0.00000000 0.00000000 1
In In5 1 0.50000000 0.50000000 0.00000000 1
Pd Pd6 1 0.37190200 0.12809800 0.00000000 1
Pd Pd7 1 0.87190200 0.37190200 0.00000000 1
Pd Pd8 1 0.12809800 0.62809800 0.00000000 1
Pd Pd9 1 0.62809800 0.87190200 0.00000000 1
|
# generated using pymatgen
data_Er2InPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70508700
_cell_length_b 7.70508700
_cell_length_c 3.68009400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2InPd2
_chemical_formula_sum 'Er4 In2 Pd4'
_cell_volume 218.48116632
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82705500 0.32705500 0.50000000 1.0
Er Er1 1 0.67294500 0.82705500 0.50000000 1.0
Er Er2 1 0.32705500 0.17294500 0.50000000 1.0
Er Er3 1 0.17294500 0.67294500 0.50000000 1.0
In In4 1 0.00000000 0.00000000 0.00000000 1.0
In In5 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd6 1 0.12809800 0.37190200 0.00000000 1.0
Pd Pd7 1 0.37190200 0.87190200 0.00000000 1.0
Pd Pd8 1 0.62809800 0.12809800 0.00000000 1.0
Pd Pd9 1 0.87190200 0.62809800 0.00000000 1.0
|
[
[
1.8400469999999995,
2.519987228785,
6.372530728785
],
[
1.8400469999999993,
6.372530728785,
5.1850997712149995
],
[
1.8400469999999998,
1.3325562712149999,
2.519987228785
],
[
1.8400469999999998,
5.1850997712149995,
1.3325562712150003
],
[
0,
0,
0
],
[
-2.359002532925469e-16,
3.8525434999999995,
3.8525435
],
[
-1.754635520000096e-16,
2.8655372654739995,
0.9870062345260001
],
[
-4.113638052925566e-16,
6.7180807654739985,
2.865537265474
],
[
-6.043670129253725e-17,
0.9870062345259997,
4.839549734525999
],
[
-2.9633695458508426e-16,
4.839549734525999,
6.718080765473999
]
] |
[
[
3.680094,
0,
2.25340766883069e-16
],
[
-4.718005065850941e-16,
7.705087,
4.718005065850941e-16
],
[
0,
0,
7.705087
]
] |
[
68,
68,
68,
68,
49,
49,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.883197
| 0
| 0
| 127
| 127
|
[
"Er",
"In",
"Pd"
] |
mp-31276
|
mp-31276
|
Cd2PCl2
|
# generated using pymatgen
data_Cd2PCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.11777300
_cell_length_b 7.85369800
_cell_length_c 8.14137521
_cell_angle_alpha 60.35825975
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2PCl2
_chemical_formula_sum 'Cd8 P4 Cl8'
_cell_volume 506.69650934
_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 0.41918400 0.43067400 0.26804600 1
Cd Cd1 1 0.91918400 0.56932600 0.23195400 1
Cd Cd2 1 0.58081600 0.56932600 0.73195400 1
Cd Cd3 1 0.08081600 0.43067400 0.76804600 1
Cd Cd4 1 0.29513000 0.96876400 0.20908500 1
Cd Cd5 1 0.79513000 0.03123600 0.29091500 1
Cd Cd6 1 0.70487000 0.03123600 0.79091500 1
Cd Cd7 1 0.20487000 0.96876400 0.70908500 1
P P8 1 0.89136800 0.93466900 0.05526600 1
P P9 1 0.10863200 0.06533100 0.94473400 1
P P10 1 0.60863200 0.93466900 0.55526600 1
P P11 1 0.39136800 0.06533100 0.44473400 1
Cl Cl12 1 0.02670100 0.24325900 0.30555500 1
Cl Cl13 1 0.47329900 0.24325900 0.80555500 1
Cl Cl14 1 0.52670100 0.75674100 0.19444500 1
Cl Cl15 1 0.97329900 0.75674100 0.69444500 1
Cl Cl16 1 0.19597100 0.57884700 0.42229200 1
Cl Cl17 1 0.69597100 0.42115300 0.07770800 1
Cl Cl18 1 0.80402900 0.42115300 0.57770800 1
Cl Cl19 1 0.30402900 0.57884700 0.92229200 1
|
# generated using pymatgen
data_Cd2PCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.85369800
_cell_length_b 9.11777300
_cell_length_c 8.14137521
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.64174025
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cd2PCl2
_chemical_formula_sum 'Cd8 P4 Cl8'
_cell_volume 506.69650946
_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 0.43067400 0.58081600 0.73195400 1.0
Cd Cd1 1 0.56932600 0.08081600 0.76804600 1.0
Cd Cd2 1 0.56932600 0.41918400 0.26804600 1.0
Cd Cd3 1 0.43067400 0.91918400 0.23195400 1.0
Cd Cd4 1 0.96876400 0.70487000 0.79091500 1.0
Cd Cd5 1 0.03123600 0.20487000 0.70908500 1.0
Cd Cd6 1 0.03123600 0.29513000 0.20908500 1.0
Cd Cd7 1 0.96876400 0.79513000 0.29091500 1.0
P P8 1 0.93466900 0.10863200 0.94473400 1.0
P P9 1 0.06533100 0.89136800 0.05526600 1.0
P P10 1 0.93466900 0.39136800 0.44473400 1.0
P P11 1 0.06533100 0.60863200 0.55526600 1.0
Cl Cl12 1 0.24325900 0.97329900 0.69444500 1.0
Cl Cl13 1 0.24325900 0.52670100 0.19444500 1.0
Cl Cl14 1 0.75674100 0.47329900 0.80555500 1.0
Cl Cl15 1 0.75674100 0.02670100 0.30555500 1.0
Cl Cl16 1 0.57884700 0.80402900 0.57770800 1.0
Cl Cl17 1 0.42115300 0.30402900 0.92229200 1.0
Cl Cl18 1 0.42115300 0.19597100 0.42229200 1.0
Cl Cl19 1 0.57884700 0.69597100 0.07770800 1.0
|
[
[
4.461676648862799,
1.8966808982798518,
3.8220245572320004
],
[
5.405282351881101,
1.6412956025443564,
8.380911057232
],
[
-0.43515464737499976,
5.179272103368565,
5.295748442768001
],
[
-1.3787603503933021,
5.4346573991040605,
0.7368619427680003
],
[
0.5965672419530763,
1.4794756333496586,
2.69092834549
],
[
1.4166937587908228,
2.0585008674745486,
7.249814845489999
],
[
3.4299547595347217,
5.596477368298759,
6.426844654510001
],
[
2.609828242696975,
5.017452134173867,
1.8679581545100006
],
[
7.563137820896225,
0.39105961858910104,
8.127291083464
],
[
-3.536615819408426,
6.684893383059316,
0.9904819165360005
],
[
1.722700821640124,
3.92903611941331,
5.549368416536
],
[
2.3038211798476746,
3.1469168822351072,
3.5684045834640004
],
[
3.1408066519466042,
2.1620928194186826,
0.24345365687300038
],
[
-2.699630347309497,
5.700069320242891,
4.315432843127
],
[
6.726152348797296,
1.3758836814055266,
4.802340156873
],
[
0.8857153495411941,
4.913860182229733,
8.874319343127
],
[
-1.6072404447417141,
2.9881183449721127,
1.7868190925830003
],
[
3.6205014454856137,
0.5498581558520951,
6.345705592583
],
[
5.633762446229513,
4.087834656676304,
7.330953907416999
],
[
0.4060205560021834,
6.5260948457963215,
2.772067407417
]
] |
[
[
7.853698,
0,
4.809003058584984e-16
],
[
-3.8271759985122014,
7.075953001648418,
4.925927184537625e-16
],
[
0,
0,
9.117773
]
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
15,
15,
15,
15,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.940074
| 1.3983
| 0.014563
| 14
| 14
|
[
"Cd",
"Cl",
"P"
] |
mp-1113391
|
mp-1113391
|
CsRb2LuCl6
|
# generated using pymatgen
data_CsRb2LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25783482
_cell_length_b 8.25783482
_cell_length_c 8.25783482
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2LuCl6
_chemical_formula_sum 'Cs1 Rb2 Lu1 Cl6'
_cell_volume 398.18379083
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 1
Rb Rb1 1 0.75000000 0.75000000 0.75000000 1
Rb Rb2 1 0.25000000 0.25000000 0.25000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77892000 0.22108000 0.22108000 1
Cl Cl5 1 0.22108000 0.22108000 0.77892000 1
Cl Cl6 1 0.22108000 0.77892000 0.77892000 1
Cl Cl7 1 0.22108000 0.77892000 0.22108000 1
Cl Cl8 1 0.77892000 0.22108000 0.77892000 1
Cl Cl9 1 0.77892000 0.77892000 0.22108000 1
|
# generated using pymatgen
data_CsRb2LuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.67834200
_cell_length_b 11.67834200
_cell_length_c 11.67834200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRb2LuCl6
_chemical_formula_sum 'Cs4 Rb8 Lu4 Cl24'
_cell_volume 1592.73516260
_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 0.50000000 0.00000000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs3 1 0.50000000 0.00000000 0.00000000 1.0
Rb Rb4 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb5 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb6 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb7 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb8 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb9 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb10 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb11 1 0.25000000 0.75000000 0.75000000 1.0
Lu Lu12 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu13 1 0.00000000 0.50000000 0.50000000 1.0
Lu Lu14 1 0.50000000 0.00000000 0.50000000 1.0
Lu Lu15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22108000 0.00000000 1.0
Cl Cl17 1 0.72108000 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77892000 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72108000 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27892000 1.0
Cl Cl21 1 0.77892000 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72108000 0.50000000 1.0
Cl Cl23 1 0.72108000 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27892000 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22108000 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77892000 1.0
Cl Cl27 1 0.77892000 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22108000 0.50000000 1.0
Cl Cl29 1 0.22108000 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77892000 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22108000 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77892000 1.0
Cl Cl33 1 0.27892000 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72108000 0.00000000 1.0
Cl Cl35 1 0.22108000 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27892000 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72108000 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27892000 1.0
Cl Cl39 1 0.27892000 0.50000000 0.00000000 1.0
|
[
[
4.767663156250463,
3.371246948197964,
8.25783482
],
[
2.3838315781252324,
1.685623474098982,
4.1289174100000015
],
[
7.151494734375697,
5.056870422296945,
12.386752229999997
],
[
0,
0,
0
],
[
3.4378665487090823,
5.251863345780714,
5.954559532005598
],
[
2.108069941167705,
1.4906305506152115,
8.25783482
],
[
6.097459763791844,
1.4906305506152115,
10.561110107994399
],
[
3.4378665487090823,
5.2518633457807145,
10.561110107994399
],
[
6.097459763791843,
1.4906305506152107,
5.954559532005599
],
[
7.427256371333222,
5.251863345780713,
8.25783482
]
] |
[
[
7.151494734375698,
0,
4.128917409999999
],
[
2.383831578125231,
6.742493896395925,
4.128917409999999
],
[
0,
0,
8.25783482
]
] |
[
55,
37,
37,
71,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.430467
| 4.4525
| 0.075984
| 225
| 225
|
[
"Cl",
"Cs",
"Lu",
"Rb"
] |
mp-13798
|
mp-13798
|
K2NaTlF6
|
# generated using pymatgen
data_K2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28717348
_cell_length_b 6.28717348
_cell_length_c 6.28717348
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaTlF6
_chemical_formula_sum 'K2 Na1 Tl1 F6'
_cell_volume 175.73219478
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Tl Tl3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75407600 0.24592400 0.24592400 1
F F5 1 0.24592400 0.24592400 0.75407600 1
F F6 1 0.24592400 0.75407600 0.75407600 1
F F7 1 0.24592400 0.75407600 0.24592400 1
F F8 1 0.75407600 0.24592400 0.75407600 1
F F9 1 0.75407600 0.75407600 0.24592400 1
|
# generated using pymatgen
data_K2NaTlF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89140600
_cell_length_b 8.89140600
_cell_length_c 8.89140600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaTlF6
_chemical_formula_sum 'K8 Na4 Tl4 F24'
_cell_volume 702.92878017
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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
F F16 1 0.00000000 0.24592400 0.00000000 1.0
F F17 1 0.74592400 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75407600 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74592400 1.0
F F20 1 0.00000000 0.50000000 0.25407600 1.0
F F21 1 0.75407600 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74592400 0.50000000 1.0
F F23 1 0.74592400 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25407600 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24592400 1.0
F F26 1 0.00000000 0.00000000 0.75407600 1.0
F F27 1 0.75407600 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24592400 0.50000000 1.0
F F29 1 0.24592400 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75407600 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24592400 1.0
F F32 1 0.50000000 0.50000000 0.75407600 1.0
F F33 1 0.25407600 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74592400 0.00000000 1.0
F F35 1 0.24592400 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25407600 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74592400 1.0
F F38 1 0.50000000 0.00000000 0.25407600 1.0
F F39 1 0.25407600 0.50000000 0.00000000 1.0
|
[
[
1.8149506505599404,
1.2833639125298675,
3.143586740000001
],
[
5.444851951679814,
3.8500917375896044,
9.43076022
],
[
3.629901301119876,
2.566727825059736,
6.28717348
],
[
0,
0,
0
],
[
2.7076304981365418,
3.8710157028194914,
4.689753590895521
],
[
1.7853596951532091,
1.2624399472999814,
6.28717348
],
[
4.552172104103212,
1.26243994729998,
7.884593369104479
],
[
2.7076304981365418,
3.8710157028194914,
7.88459336910448
],
[
4.552172104103212,
1.26243994729998,
4.68975359089552
],
[
5.474442907086543,
3.8710157028194914,
6.28717348
]
] |
[
[
5.444851951679816,
0,
3.1435867399999995
],
[
1.8149506505599367,
5.133455650119473,
3.1435867400000004
],
[
0,
0,
6.28717348
]
] |
[
19,
19,
11,
81,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.701981
| 3.6375
| 0
| 225
| 225
|
[
"K",
"Na",
"Tl",
"F"
] |
mp-21367
|
mp-21367
|
LaIn2Pd
|
# generated using pymatgen
data_LaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.92346796
_cell_length_b 5.92346796
_cell_length_c 7.61864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.19405159
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn2Pd
_chemical_formula_sum 'La2 In4 Pd2'
_cell_volume 194.88608388
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.42447900 0.57552100 0.25000000 1
La La1 1 0.57552100 0.42447900 0.75000000 1
In In2 1 0.86089900 0.13910100 0.55086600 1
In In3 1 0.13910100 0.86089900 0.44913400 1
In In4 1 0.86089900 0.13910100 0.94913400 1
In In5 1 0.13910100 0.86089900 0.05086600 1
Pd Pd6 1 0.29266800 0.70733200 0.75000000 1
Pd Pd7 1 0.70733200 0.29266800 0.25000000 1
|
# generated using pymatgen
data_LaIn2Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70555000
_cell_length_b 10.87233599
_cell_length_c 7.61864200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaIn2Pd
_chemical_formula_sum 'La4 In8 Pd4'
_cell_volume 389.77216720
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.07552100 0.75000000 1.0
La La1 1 0.00000000 0.42447900 0.25000000 1.0
La La2 1 0.00000000 0.57552100 0.75000000 1.0
La La3 1 0.50000000 0.92447900 0.25000000 1.0
In In4 1 0.00000000 0.13910100 0.05086600 1.0
In In5 1 0.50000000 0.36089900 0.94913400 1.0
In In6 1 0.00000000 0.13910100 0.44913400 1.0
In In7 1 0.50000000 0.36089900 0.55086600 1.0
In In8 1 0.50000000 0.63910100 0.05086600 1.0
In In9 1 0.00000000 0.86089900 0.94913400 1.0
In In10 1 0.50000000 0.63910100 0.44913400 1.0
In In11 1 0.00000000 0.86089900 0.55086600 1.0
Pd Pd12 1 0.50000000 0.20733200 0.25000000 1.0
Pd Pd13 1 0.00000000 0.29266800 0.75000000 1.0
Pd Pd14 1 0.00000000 0.70733200 0.25000000 1.0
Pd Pd15 1 0.50000000 0.79266800 0.75000000 1.0
|
[
[
2.352774998412568,
0.8210896864415048,
5.713981500000001
],
[
-1.4728589255052629e-15,
4.615078309490125,
1.904660500000001
],
[
-7.079729171743506e-16,
1.512352808804172,
3.4217911560280005
],
[
2.352774998412567,
3.9238151871274574,
4.196850843972002
],
[
-7.079729171743506e-16,
1.512352808804172,
0.3875298439720001
],
[
2.352774998412567,
3.9238151871274574,
7.231112156028002
],
[
2.352774998412568,
2.2541831658649927,
1.9046605000000012
],
[
-1.5100336379168169e-15,
3.1819848300666362,
5.713981500000001
]
] |
[
[
4.705549996825136,
0,
1.3329738270920066e-15
],
[
-2.3527749984125697,
5.436167995931629,
3.6270780385329515e-16
],
[
0,
0,
7.618642
]
] |
[
57,
57,
49,
49,
49,
49,
46,
46
] |
[
1,
1,
1
] | -0.664293
| 0
| 0
| 63
| 63
|
[
"In",
"La",
"Pd"
] |
mp-8772
|
mp-8772
|
ScB12
|
# generated using pymatgen
data_ScB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24068655
_cell_length_b 5.24068655
_cell_length_c 5.24068655
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScB12
_chemical_formula_sum 'Sc1 B12'
_cell_volume 101.77697949
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.50000000 0.16148100 0.50000000 1
B B2 1 0.50000000 0.83851900 0.50000000 1
B B3 1 0.83851900 0.50000000 0.50000000 1
B B4 1 0.50000000 0.83851900 0.16148100 1
B B5 1 0.16148100 0.50000000 0.83851900 1
B B6 1 0.83851900 0.50000000 0.16148100 1
B B7 1 0.50000000 0.50000000 0.83851900 1
B B8 1 0.16148100 0.83851900 0.50000000 1
B B9 1 0.50000000 0.16148100 0.83851900 1
B B10 1 0.50000000 0.50000000 0.16148100 1
B B11 1 0.83851900 0.16148100 0.50000000 1
B B12 1 0.16148100 0.50000000 0.50000000 1
|
# generated using pymatgen
data_ScB12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41145000
_cell_length_b 7.41145000
_cell_length_c 7.41145000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScB12
_chemical_formula_sum 'Sc4 B48'
_cell_volume 407.10791718
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc3 1 0.50000000 0.50000000 0.00000000 1.0
B B4 1 0.83074050 0.33074050 0.00000000 1.0
B B5 1 0.66925950 0.16925950 0.00000000 1.0
B B6 1 0.66925950 0.00000000 0.16925950 1.0
B B7 1 0.66925950 0.00000000 0.83074050 1.0
B B8 1 0.83074050 0.66925950 0.00000000 1.0
B B9 1 0.66925950 0.83074050 0.00000000 1.0
B B10 1 0.00000000 0.66925950 0.16925950 1.0
B B11 1 0.00000000 0.66925950 0.83074050 1.0
B B12 1 0.83074050 0.50000000 0.16925950 1.0
B B13 1 0.00000000 0.33074050 0.83074050 1.0
B B14 1 0.00000000 0.33074050 0.16925950 1.0
B B15 1 0.83074050 0.50000000 0.83074050 1.0
B B16 1 0.83074050 0.83074050 0.50000000 1.0
B B17 1 0.66925950 0.66925950 0.50000000 1.0
B B18 1 0.66925950 0.50000000 0.66925950 1.0
B B19 1 0.66925950 0.50000000 0.33074050 1.0
B B20 1 0.83074050 0.16925950 0.50000000 1.0
B B21 1 0.66925950 0.33074050 0.50000000 1.0
B B22 1 0.00000000 0.16925950 0.66925950 1.0
B B23 1 0.00000000 0.16925950 0.33074050 1.0
B B24 1 0.83074050 0.00000000 0.66925950 1.0
B B25 1 0.00000000 0.83074050 0.33074050 1.0
B B26 1 0.00000000 0.83074050 0.66925950 1.0
B B27 1 0.83074050 0.00000000 0.33074050 1.0
B B28 1 0.33074050 0.33074050 0.50000000 1.0
B B29 1 0.16925950 0.16925950 0.50000000 1.0
B B30 1 0.16925950 0.00000000 0.66925950 1.0
B B31 1 0.16925950 0.00000000 0.33074050 1.0
B B32 1 0.33074050 0.66925950 0.50000000 1.0
B B33 1 0.16925950 0.83074050 0.50000000 1.0
B B34 1 0.50000000 0.66925950 0.66925950 1.0
B B35 1 0.50000000 0.66925950 0.33074050 1.0
B B36 1 0.33074050 0.50000000 0.66925950 1.0
B B37 1 0.50000000 0.33074050 0.33074050 1.0
B B38 1 0.50000000 0.33074050 0.66925950 1.0
B B39 1 0.33074050 0.50000000 0.33074050 1.0
B B40 1 0.33074050 0.83074050 0.00000000 1.0
B B41 1 0.16925950 0.66925950 0.00000000 1.0
B B42 1 0.16925950 0.50000000 0.16925950 1.0
B B43 1 0.16925950 0.50000000 0.83074050 1.0
B B44 1 0.33074050 0.16925950 0.00000000 1.0
B B45 1 0.16925950 0.33074050 0.00000000 1.0
B B46 1 0.50000000 0.16925950 0.16925950 1.0
B B47 1 0.50000000 0.16925950 0.83074050 1.0
B B48 1 0.33074050 0.00000000 0.16925950 1.0
B B49 1 0.50000000 0.83074050 0.83074050 1.0
B B50 1 0.50000000 0.83074050 0.16925950 1.0
B B51 1 0.33074050 0.00000000 0.83074050 1.0
|
[
[
0,
0,
0
],
[
1.489320396028997,
2.1395013248944603,
4.353650564890275
],
[
4.562103184732905,
2.139501324894461,
6.127722535109727
],
[
4.562103184732904,
2.139501324894461,
4.353650564890276
],
[
3.5378422551649353,
3.588025022898357,
6.127722535109727
],
[
2.5135813255969666,
0.6909776268905651,
6.127722535109726
],
[
3.5378422551649353,
3.588025022898357,
4.353650564890277
],
[
4.04997271994892,
0.6909776268905651,
5.240686550000001
],
[
3.0257117903809507,
2.1395013248944608,
7.014758520219451
],
[
2.5135813255969666,
0.6909776268905651,
4.353650564890276
],
[
2.001450860812981,
3.588025022898356,
5.240686550000001
],
[
3.0257117903809507,
2.1395013248944603,
3.466614579780551
],
[
1.489320396028997,
2.1395013248944603,
6.127722535109726
]
] |
[
[
4.538567685571427,
0,
2.6203432750000006
],
[
1.5128558951904747,
4.279002649788921,
2.6203432750000006
],
[
0,
0,
5.24068655
]
] |
[
21,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.211146
| 0
| 0
| 225
| 225
|
[
"Sc",
"B"
] |
mp-1187308
|
mp-1187308
|
Tb3Pm
|
# generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25871870
_cell_length_b 7.25871870
_cell_length_c 5.82213200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000642
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Pm
_chemical_formula_sum 'Tb6 Pm2'
_cell_volume 265.66392477
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.83436900 0.16563100 0.75000000 1
Tb Tb1 1 0.33126300 0.16563100 0.75000000 1
Tb Tb2 1 0.83436900 0.66873700 0.75000000 1
Tb Tb3 1 0.16563100 0.83436900 0.25000000 1
Tb Tb4 1 0.66873700 0.83436900 0.25000000 1
Tb Tb5 1 0.16563100 0.33126300 0.25000000 1
Pm Pm6 1 0.66666700 0.33333300 0.25000000 1
Pm Pm7 1 0.33333300 0.66666700 0.75000000 1
|
# generated using pymatgen
data_Tb3Pm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.25871870
_cell_length_b 7.25871870
_cell_length_c 5.82213200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Pm
_chemical_formula_sum 'Tb6 Pm2'
_cell_volume 265.66394165
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.83436900 0.16563100 0.75000000 1.0
Tb Tb1 1 0.33126200 0.16563100 0.75000000 1.0
Tb Tb2 1 0.83436900 0.66873800 0.75000000 1.0
Tb Tb3 1 0.16563100 0.83436900 0.25000000 1.0
Tb Tb4 1 0.66873800 0.83436900 0.25000000 1.0
Tb Tb5 1 0.16563100 0.33126200 0.25000000 1.0
Pm Pm6 1 0.66666667 0.33333333 0.25000000 1.0
Pm Pm7 1 0.33333333 0.66666667 0.75000000 1.0
|
[
[
1.4555329999999997,
1.041195287662911,
1.8034033721656295
],
[
1.4555330000000015,
4.2038375248946895,
3.6293561916812367
],
[
1.4555330000000004,
1.041195287662911,
5.45530830244783
],
[
4.366599000000002,
5.245039098791986,
1.8259566822078208
],
[
4.366599000000001,
2.0823968615602086,
0.000003862692212355389
],
[
4.366599000000002,
5.245039098791986,
-1.8259482480743792
],
[
4.366599000000001,
2.095411462151633,
3.6293595847911506
],
[
1.4555330000000009,
4.190822924303266,
4.6958229928101803e-7
]
] |
[
[
5.822132,
0,
3.565027659006689e-16
],
[
2.406728020609948e-15,
6.286234386454898,
-3.6293586456265508
],
[
0,
0,
7.2587187
]
] |
[
65,
65,
65,
65,
65,
65,
61,
61
] |
[
1,
1,
1
] | 0.021858
| 0
| 0.021858
| 194
| 194
|
[
"Pm",
"Tb"
] |
mp-1226005
|
mp-1226005
|
CoSbTe
|
# generated using pymatgen
data_CoSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82116000
_cell_length_b 5.31691961
_cell_length_c 6.26029898
_cell_angle_alpha 91.25143913
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbTe
_chemical_formula_sum 'Co2 Sb2 Te2'
_cell_volume 127.15890847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1
Co Co1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.50000000 0.71866500 0.13780900 1
Sb Sb3 1 0.50000000 0.28133500 0.86219100 1
Te Te4 1 0.00000000 0.22541700 0.35689700 1
Te Te5 1 0.00000000 0.77458300 0.64310300 1
|
# generated using pymatgen
data_CoSbTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31691961
_cell_length_b 3.82116000
_cell_length_c 6.26029898
_cell_angle_alpha 90.00000000
_cell_angle_beta 91.25143913
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoSbTe
_chemical_formula_sum 'Co2 Sb2 Te2'
_cell_volume 127.15890835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co Co0 1 0.50000000 0.50000000 0.50000000 1.0
Co Co1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.28133500 0.50000000 0.86219100 1.0
Sb Sb3 1 0.71866500 0.50000000 0.13780900 1.0
Te Te4 1 0.77458300 0.00000000 0.64310300 1.0
Te Te5 1 0.22541700 0.00000000 0.35689700 1.0
|
[
[
1.9105799999999997,
2.657825706051393,
3.0720887368783085
],
[
0,
0,
0
],
[
1.9105799999999997,
3.8201726220788483,
0.7792730798504194
],
[
1.91058,
1.4954787900239372,
5.364904393906198
],
[
-7.337092846707476e-17,
1.1982381943619735,
2.2081061634921957
],
[
-2.521188458936645e-16,
4.117413217740812,
3.936071310264422
]
] |
[
[
3.82116,
0,
2.33978568151495e-16
],
[
-3.2548977436073925e-16,
5.315651412102786,
-0.1161215062433828
],
[
0,
0,
6.26029898
]
] |
[
27,
27,
51,
51,
52,
52
] |
[
1,
1,
1
] | -0.406854
| 0
| 0
| 10
| 10
|
[
"Co",
"Sb",
"Te"
] |
mp-1218414
|
mp-1218414
|
Sr2Zn3Cd
|
# generated using pymatgen
data_Sr2Zn3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08807515
_cell_length_b 6.08807515
_cell_length_c 7.85896671
_cell_angle_alpha 50.26148079
_cell_angle_beta 50.26148079
_cell_angle_gamma 47.50304109
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Zn3Cd
_chemical_formula_sum 'Sr2 Zn3 Cd1'
_cell_volume 153.70499573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44826400 0.44826400 0.80172100 1
Sr Sr1 1 0.54972900 0.54972900 0.19946600 1
Zn Zn2 1 0.17447000 0.17447000 0.39466700 1
Zn Zn3 1 0.15463500 0.15463500 0.78288200 1
Zn Zn4 1 0.83602400 0.83602400 0.22041400 1
Cd Cd5 1 0.83687800 0.83687800 0.60085000 1
|
# generated using pymatgen
data_Sr2Zn3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.14483999
_cell_length_b 4.90420000
_cell_length_c 7.85896671
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.30217508
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2Zn3Cd
_chemical_formula_sum 'Sr4 Zn6 Cd2'
_cell_volume 307.40999100
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.44826400 0.00000000 0.19827900 1.0
Sr Sr1 1 0.54972900 0.00000000 0.80053400 1.0
Sr Sr2 1 0.94826400 0.50000000 0.19827900 1.0
Sr Sr3 1 0.04972900 0.50000000 0.80053400 1.0
Zn Zn4 1 0.67447000 0.50000000 0.60533300 1.0
Zn Zn5 1 0.15463500 0.00000000 0.21711800 1.0
Zn Zn6 1 0.83602400 0.00000000 0.77958600 1.0
Zn Zn7 1 0.17447000 0.00000000 0.60533300 1.0
Zn Zn8 1 0.65463500 0.50000000 0.21711800 1.0
Zn Zn9 1 0.33602400 0.50000000 0.77958600 1.0
Cd Cd10 1 0.33687800 0.50000000 0.39915000 1.0
Cd Cd11 1 0.83687800 0.00000000 0.39915000 1.0
|
[
[
2.683537187033968,
1.6812985481043183,
6.1165817283996775
],
[
4.02410764431971,
3.9062606616408333,
3.0413690455131026
],
[
1.3522073039690339,
1.4285724940235849,
3.034344898062319
],
[
2.705876680554707,
5.058354485318722,
6.065335862558853
],
[
3.996612964270208,
0.5991810574481691,
3.1044406941091274
],
[
5.368877101239344,
4.041755881516829,
6.0927760543025204
]
] |
[
[
4.495610474666652,
0,
1.9597612299600187
],
[
2.2147958191290056,
5.571807709350819,
1.0556028427562074
],
[
0,
0,
6.136252021598975
]
] |
[
38,
38,
30,
30,
30,
48
] |
[
1,
1,
1
] | -0.25726
| 0
| 0.005982
| 8
| 8
|
[
"Cd",
"Sr",
"Zn"
] |
mp-1188408
|
mp-1188408
|
Zr5Sn3B
|
# generated using pymatgen
data_Zr5Sn3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57820573
_cell_length_b 8.57820573
_cell_length_c 5.83728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999790
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3B
_chemical_formula_sum 'Zr10 Sn6 B2'
_cell_volume 371.99298612
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.33333300 0.66666700 0.50000000 1
Zr Zr3 1 0.66666700 0.33333300 0.50000000 1
Zr Zr4 1 0.77011800 0.77011800 0.75000000 1
Zr Zr5 1 0.22988200 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.22988200 0.75000000 1
Zr Zr7 1 0.22988200 0.22988200 0.25000000 1
Zr Zr8 1 0.77011800 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.77011800 0.25000000 1
Sn Sn10 1 0.39792500 0.39792500 0.75000000 1
Sn Sn11 1 0.60207500 0.00000000 0.75000000 1
Sn Sn12 1 0.00000000 0.60207500 0.75000000 1
Sn Sn13 1 0.60207500 0.60207500 0.25000000 1
Sn Sn14 1 0.39792500 0.00000000 0.25000000 1
Sn Sn15 1 0.00000000 0.39792500 0.25000000 1
B B16 1 0.00000000 0.00000000 0.00000000 1
B B17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Zr5Sn3B
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57820573
_cell_length_b 8.57820573
_cell_length_c 5.83728900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3B
_chemical_formula_sum 'Zr10 Sn6 B2'
_cell_volume 371.99297847
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr3 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr4 1 0.77011800 0.77011800 0.75000000 1.0
Zr Zr5 1 0.22988200 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.22988200 0.75000000 1.0
Zr Zr7 1 0.22988200 0.22988200 0.25000000 1.0
Zr Zr8 1 0.77011800 0.00000000 0.25000000 1.0
Zr Zr9 1 0.00000000 0.77011800 0.25000000 1.0
Sn Sn10 1 0.39792500 0.39792500 0.75000000 1.0
Sn Sn11 1 0.60207500 0.00000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.60207500 0.75000000 1.0
Sn Sn13 1 0.60207500 0.60207500 0.25000000 1.0
Sn Sn14 1 0.39792500 0.00000000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.39792500 0.25000000 1.0
B B16 1 0.00000000 0.00000000 0.00000000 1.0
B B17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
9.480741125575317e-16,
2.47631474609102,
4.2891027742383265
],
[
5.837289000000002,
4.95262949218204,
-1.815233482153105e-7
],
[
2.918644500000002,
4.95262949218204,
-1.815233482153105e-7
],
[
2.918644500000001,
2.47631474609102,
4.2891027742383265
],
[
1.4593222500000007,
1.7077805593826885,
-0.9859876074053553
],
[
1.4593222500000016,
5.721163678890372,
3.303115110496474
],
[
1.4593222499999994,
2.1129698626766563e-16,
1.97197508962386
],
[
4.377966750000002,
5.721163678890372,
-3.3031155298796664
],
[
4.3779667500000015,
1.7077805593826878,
0.985987482218506
],
[
4.377966750000001,
8.903274488753043e-16,
6.60623064037614
],
[
1.4593222500000018,
4.4727816022582525,
-2.5823617713808797
],
[
1.4593222500000005,
2.956162636014806,
1.706741149206108
],
[
1.4593222499999994,
6.977926017603834e-16,
5.16472321488975
],
[
4.3779667500000015,
2.956162636014807,
-1.7067413659041417
],
[
4.377966750000002,
4.472781602258252,
2.582361443508872
],
[
4.377966750000001,
3.642069151843369e-16,
3.41348251511025
],
[
0,
0,
0
],
[
2.9186445,
0,
1.7871543223870137e-16
]
] |
[
[
5.837289,
0,
3.5743086447740274e-16
],
[
2.8442223376725944e-15,
7.4289442382730595,
-4.289103137285022
],
[
0,
0,
8.57820573
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
5,
5
] |
[
1,
1,
1
] | -0.67077
| 0
| 0
| 193
| 193
|
[
"B",
"Sn",
"Zr"
] |
mp-7363
|
mp-7363
|
Sr(ZnGe)2
|
# generated using pymatgen
data_Sr(ZnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17068138
_cell_length_b 6.17068138
_cell_length_c 6.17068138
_cell_angle_alpha 137.66042607
_cell_angle_beta 137.66042607
_cell_angle_gamma 61.42347175
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(ZnGe)2
_chemical_formula_sum 'Sr1 Zn2 Ge2'
_cell_volume 105.38151986
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.25000000 0.75000000 0.50000000 1
Zn Zn2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.62072400 0.62072400 0.00000000 1
Ge Ge4 1 0.37927600 0.37927600 0.00000000 1
|
# generated using pymatgen
data_Sr(ZnGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45687200
_cell_length_b 4.45687200
_cell_length_c 10.61045799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(ZnGe)2
_chemical_formula_sum 'Sr2 Zn4 Ge4'
_cell_volume 210.76303920
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.00000000 0.50000000 0.75000000 1.0
Zn Zn3 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn4 1 0.50000000 0.00000000 0.25000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.87927600 1.0
Ge Ge7 1 0.00000000 0.00000000 0.62072400 1.0
Ge Ge8 1 0.00000000 0.00000000 0.37927600 1.0
Ge Ge9 1 0.50000000 0.50000000 0.12072400 1.0
|
[
[
0,
0,
0
],
[
0.5715368105694061,
3.081817431126246,
1.4758176269031515
],
[
2.9612437019104236,
1.0272724770420816,
1.4758176267673677
],
[
2.1928816508285305,
2.550610724157877,
-0.5082405098815007
],
[
1.3398988616513001,
1.5584791840104506,
3.45987576355202
]
] |
[
[
4.156097147580933,
0,
-1.6095230633005235
],
[
-0.6233166351011029,
4.109089908168328,
-1.6095230630289559
],
[
0,
0,
6.1706813799999995
]
] |
[
38,
30,
30,
32,
32
] |
[
1,
1,
1
] | -0.370809
| 0
| 0
| 139
| 139
|
[
"Sr",
"Zn",
"Ge"
] |
mp-984699
|
mp-984699
|
BaSr3
|
# generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65266997
_cell_length_b 8.65266997
_cell_length_c 7.10845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999980
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba2 Sr6'
_cell_volume 460.89932136
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1
Sr Sr2 1 0.16631100 0.33262300 0.25000000 1
Sr Sr3 1 0.66737700 0.83368900 0.25000000 1
Sr Sr4 1 0.16631100 0.83368900 0.25000000 1
Sr Sr5 1 0.83368900 0.66737700 0.75000000 1
Sr Sr6 1 0.33262300 0.16631100 0.75000000 1
Sr Sr7 1 0.83368900 0.16631100 0.75000000 1
|
# generated using pymatgen
data_BaSr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.65266997
_cell_length_b 8.65266997
_cell_length_c 7.10845400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr3
_chemical_formula_sum 'Ba2 Sr6'
_cell_volume 460.89932005
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.25000000 1.0
Sr Sr2 1 0.16631150 0.33262300 0.25000000 1.0
Sr Sr3 1 0.66737700 0.83368850 0.25000000 1.0
Sr Sr4 1 0.16631150 0.83368850 0.25000000 1.0
Sr Sr5 1 0.83368850 0.66737700 0.75000000 1.0
Sr Sr6 1 0.33262300 0.16631150 0.75000000 1.0
Sr Sr7 1 0.83368850 0.16631150 0.75000000 1.0
|
[
[
1.777113500000002,
4.995621346456331,
-1.7438007346486926e-8
],
[
5.3313405000000005,
2.497810673228166,
4.326334976280997
],
[
5.331340500000002,
6.2471918470587475,
-2.167775061065836
],
[
5.3313405000000005,
2.4924878386835165,
0.000004317634562632139
],
[
5.331340500000002,
6.2471918470587475,
2.1677836701221844
],
[
1.7771135000000013,
1.246240172625748,
6.4941100199088275
],
[
1.777113500000002,
5.000944181000979,
4.326330641208427
],
[
1.7771135000000005,
1.2462401726257488,
2.158551288720807
]
] |
[
[
7.108454,
0,
4.3526727189931e-16
],
[
2.868911927810101e-15,
7.493432019684495,
-4.326335011157011
],
[
0,
0,
8.65266997
]
] |
[
56,
56,
38,
38,
38,
38,
38,
38
] |
[
1,
1,
1
] | 0.019707
| 0
| 0.025372
| 194
| 194
|
[
"Ba",
"Sr"
] |
mp-35596
|
mp-35596
|
Fe2NiO4
|
# generated using pymatgen
data_Fe2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96477876
_cell_length_b 5.96973759
_cell_length_c 5.96972718
_cell_angle_alpha 119.85812298
_cell_angle_beta 119.97240825
_cell_angle_gamma 60.02744323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2NiO4
_chemical_formula_sum 'Fe4 Ni2 O8'
_cell_volume 150.53360725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00391600 0.99608300 0.00391700 1
Fe Fe1 1 0.74608300 0.75391800 0.24608300 1
Fe Fe2 1 0.37500000 0.37500000 0.12500000 1
Fe Fe3 1 0.37500000 0.87500000 0.62500000 1
Ni Ni4 1 0.87500000 0.37500000 0.62500000 1
Ni Ni5 1 0.37500000 0.37500000 0.62500000 1
O O6 1 0.61469900 0.14378000 0.37317800 1
O O7 1 0.61469800 0.62682200 0.85621800 1
O O8 1 0.13530200 0.12317800 0.39378200 1
O O9 1 0.13530100 0.60621900 0.87682200 1
O O10 1 0.61263500 0.62255000 0.37744900 1
O O11 1 0.14226500 0.62255100 0.37744900 1
O O12 1 0.60773500 0.12744900 0.87255000 1
O O13 1 0.13736600 0.12745000 0.87255100 1
|
# generated using pymatgen
data_Fe2NiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96477876
_cell_length_b 5.98252972
_cell_length_c 8.43692637
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe2NiO4
_chemical_formula_sum 'Fe8 Ni4 O16'
_cell_volume 301.06721408
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.50000000 0.75000000 0.62891700 1.0
Fe Fe1 1 0.00000000 0.75000000 0.87108300 1.0
Fe Fe2 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe4 1 0.00000000 0.25000000 0.12891700 1.0
Fe Fe5 1 0.50000000 0.25000000 0.37108300 1.0
Fe Fe6 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni8 1 0.75000000 0.75000000 0.25000000 1.0
Ni Ni9 1 0.25000000 0.75000000 0.25000000 1.0
Ni Ni10 1 0.25000000 0.25000000 0.75000000 1.0
Ni Ni11 1 0.75000000 0.25000000 0.75000000 1.0
O O12 1 0.50000000 0.50847900 0.23969900 1.0
O O13 1 0.50000000 0.99152100 0.23969900 1.0
O O14 1 0.00000000 0.50847900 0.26030100 1.0
O O15 1 0.00000000 0.99152100 0.26030100 1.0
O O16 1 0.73518550 0.75000000 0.00244950 1.0
O O17 1 0.26481450 0.75000000 0.00244950 1.0
O O18 1 0.23518550 0.75000000 0.49755050 1.0
O O19 1 0.76481450 0.75000000 0.49755050 1.0
O O20 1 0.00000000 0.00847900 0.73969900 1.0
O O21 1 0.00000000 0.49152100 0.73969900 1.0
O O22 1 0.50000000 0.00847900 0.76030100 1.0
O O23 1 0.50000000 0.49152100 0.76030100 1.0
O O24 1 0.23518550 0.25000000 0.50244950 1.0
O O25 1 0.76481450 0.25000000 0.50244950 1.0
O O26 1 0.73518550 0.25000000 0.99755050 1.0
O O27 1 0.26481450 0.25000000 0.99755050 1.0
|
[
[
5.153622967422411,
0.019115554617787793,
3.0032571058406563
],
[
1.7374380408900374,
1.2009175163273897,
2.957065915268114
],
[
4.309930037462782,
3.0500948777424535,
4.466190372322316
],
[
3.4455287850147,
0.6100189755484913,
5.965025096632536
],
[
1.7263872599406387,
3.0500948777424535,
5.961103248154243
],
[
4.309930037462782,
3.0500948777424535,
7.451053962322316
],
[
3.4711185121863113,
4.178483577953029,
5.9206651205791925
],
[
2.636039459701814,
1.8211652900578774,
7.3686564068267755
],
[
5.983820615223748,
4.27902446542703,
7.533451517817857
],
[
5.148743291541756,
1.921711057683682,
8.981445776123172
],
[
2.6540846015027864,
1.8420132985662223,
4.5293802618604655
],
[
5.084524905226463,
1.8420084184144183,
5.931033524649208
],
[
3.535335169699099,
4.258181337070488,
8.971068430268245
],
[
5.9657703063372205,
4.258176456918684,
10.372724682882739
]
] |
[
[
5.167085555044286,
0,
2.979901428336146
],
[
1.7288025048961637,
4.880151804387926,
2.9720577313795604
],
[
0,
0,
5.96972718
]
] |
[
26,
26,
26,
26,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.591045
| 1.4208
| 0
| 74
| 74
|
[
"Fe",
"Ni",
"O"
] |
mp-28795
|
mp-28795
|
LaSi2Ru
|
# generated using pymatgen
data_LaSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11216800
_cell_length_b 4.56491400
_cell_length_c 8.41499860
_cell_angle_alpha 77.67119945
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2Ru
_chemical_formula_sum 'La2 Si4 Ru2'
_cell_volume 154.32087024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.91227100 0.20062900 1
La La1 1 0.75000000 0.08772900 0.79937100 1
Si Si2 1 0.25000000 0.16908400 0.50839500 1
Si Si3 1 0.75000000 0.83091600 0.49160500 1
Si Si4 1 0.75000000 0.46228000 0.09101000 1
Si Si5 1 0.25000000 0.53772000 0.90899000 1
Ru Ru6 1 0.75000000 0.37862700 0.38878200 1
Ru Ru7 1 0.25000000 0.62137300 0.61121800 1
|
# generated using pymatgen
data_LaSi2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56491400
_cell_length_b 4.11216800
_cell_length_c 8.41499860
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.32880055
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSi2Ru
_chemical_formula_sum 'La2 Si4 Ru2'
_cell_volume 154.32087026
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.91227100 0.25000000 0.79937100 1.0
La La1 1 0.08772900 0.75000000 0.20062900 1.0
Si Si2 1 0.16908400 0.25000000 0.49160500 1.0
Si Si3 1 0.83091600 0.75000000 0.50839500 1.0
Si Si4 1 0.46228000 0.75000000 0.90899000 1.0
Si Si5 1 0.53772000 0.25000000 0.09101000 1.0
Ru Ru6 1 0.37862700 0.75000000 0.61121800 1.0
Ru Ru7 1 0.62137300 0.25000000 0.38878200 1.0
|
[
[
3.0841259999999995,
0.3912397254659236,
1.602782664594508
],
[
1.0280419999999997,
4.0683999087020695,
5.837508717440027
],
[
3.084125999999999,
3.705585926264332,
3.468243390524007
],
[
1.0280420000000003,
0.754053707903661,
3.9720479915105273
],
[
1.0280419999999997,
2.398037424084813,
0.24172945734160936
],
[
3.0841259999999995,
2.06160221008318,
7.198561924692925
],
[
1.0280419999999997,
2.771099658401868,
2.6659432375563443
],
[
3.0841259999999995,
1.6885399757661248,
4.77434814447819
]
] |
[
[
4.112168,
0,
2.5179766893780865e-16
],
[
-2.7307417016672527e-16,
4.459639634167993,
-0.9747072179654667
],
[
0,
0,
8.4149986
]
] |
[
57,
57,
14,
14,
14,
14,
44,
44
] |
[
1,
1,
1
] | -0.804242
| 0
| 0
| 11
| 11
|
[
"La",
"Si",
"Ru"
] |
mp-567630
|
mp-567630
|
Pr
|
# generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71088776
_cell_length_b 3.71088776
_cell_length_c 18.37602700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999570
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_chemical_formula_sum Pr6
_cell_volume 219.14820014
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.99218000 0.68023900 0.91647500 1
Pr Pr1 1 0.31976100 0.31194000 0.24980900 1
Pr Pr2 1 0.68806000 0.00782000 0.58314200 1
Pr Pr3 1 0.00782000 0.68806000 0.41685800 1
Pr Pr4 1 0.68023900 0.99218000 0.08352500 1
Pr Pr5 1 0.31194000 0.31976100 0.75019100 1
|
# generated using pymatgen
data_Pr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.71088776
_cell_length_b 3.71088776
_cell_length_c 18.37602700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr
_chemical_formula_sum Pr6
_cell_volume 219.14819080
_cell_formula_units_Z 6
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.99218100 0.68024000 0.91647500 1.0
Pr Pr1 1 0.31976000 0.31194100 0.24980833 1.0
Pr Pr2 1 0.68805900 0.00781900 0.58314167 1.0
Pr Pr3 1 0.00781900 0.68805900 0.41685833 1.0
Pr Pr4 1 0.68024000 0.99218100 0.08352500 1.0
Pr Pr5 1 0.31194100 0.31976000 0.75019167 1.0
|
[
[
-1.2476357994351501,
2.211231034433115,
1.5348576551749995
],
[
0.6833581699746233,
3.1885884735361563,
13.785530071157
],
[
0.5642776294605272,
1.027620066840682,
7.660193863166
],
[
2.4197216300541293,
2.1861029342872955,
10.715833136834002
],
[
0.6078082011584532,
1.0024919666948624,
16.841169344825
],
[
2.538802170568227,
0.025134527591821894,
4.590496928843
]
] |
[
[
3.7108880011872065,
0,
1.051209015777064e-15
],
[
-1.8554440005936035,
3.213723001127978,
2.2722634086395456e-16
],
[
0,
0,
18.376027
]
] |
[
59,
59,
59,
59,
59,
59
] |
[
1,
1,
1
] | 0.008276
| 0
| 0.008276
| 152
| 152
|
[
"Pr"
] |
mp-639496
|
mp-639496
|
EuIn2Au
|
# generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05867063
_cell_length_b 6.05867063
_cell_length_c 7.68697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 134.27330624
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIn2Au
_chemical_formula_sum 'Eu2 In4 Au2'
_cell_volume 202.03854625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57612300 0.42387700 0.25000000 1
Eu Eu1 1 0.42387700 0.57612300 0.75000000 1
In In2 1 0.13370300 0.86629700 0.55094000 1
In In3 1 0.86629700 0.13370300 0.44906000 1
In In4 1 0.13370300 0.86629700 0.94906000 1
In In5 1 0.86629700 0.13370300 0.05094000 1
Au Au6 1 0.28858700 0.71141300 0.25000000 1
Au Au7 1 0.71141300 0.28858700 0.75000000 1
|
# generated using pymatgen
data_EuIn2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70800600
_cell_length_b 11.16533200
_cell_length_c 7.68697700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIn2Au
_chemical_formula_sum 'Eu4 In8 Au4'
_cell_volume 404.07709260
_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 0.00000000 0.42387700 0.75000000 1.0
Eu Eu1 1 0.50000000 0.07612300 0.25000000 1.0
Eu Eu2 1 0.50000000 0.92387700 0.75000000 1.0
Eu Eu3 1 0.00000000 0.57612300 0.25000000 1.0
In In4 1 0.50000000 0.36629700 0.05094000 1.0
In In5 1 0.00000000 0.13370300 0.94906000 1.0
In In6 1 0.50000000 0.36629700 0.44906000 1.0
In In7 1 0.00000000 0.13370300 0.55094000 1.0
In In8 1 0.00000000 0.86629700 0.05094000 1.0
In In9 1 0.50000000 0.63370300 0.94906000 1.0
In In10 1 0.00000000 0.86629700 0.44906000 1.0
In In11 1 0.50000000 0.63370300 0.55094000 1.0
Au Au12 1 0.50000000 0.21141300 0.75000000 1.0
Au Au13 1 0.00000000 0.28858700 0.25000000 1.0
Au Au14 1 0.00000000 0.71141300 0.75000000 1.0
Au Au15 1 0.50000000 0.78858700 0.25000000 1.0
|
[
[
2.6607476976010694e-16,
4.732727432938079,
5.765232750000001
],
[
2.3540030002261254,
0.8499385679750152,
1.9217442500000017
],
[
2.3540030002261254,
4.0898276162729275,
3.4519138916200016
],
[
7.87858703656476e-16,
1.4928383846401663,
4.23506310838
],
[
2.3540030002261254,
4.0898276162729275,
0.3915746083800013
],
[
7.87858703656476e-16,
1.4928383846401663,
7.29540239162
],
[
2.354003000226126,
2.3604963345020793,
5.765232750000001
],
[
4.731003568536027e-16,
3.222169666411014,
1.9217442500000015
]
] |
[
[
4.708006000452251,
0,
1.333669556296116e-15
],
[
-2.3540030002261254,
5.582666000913093,
3.7098657970587885e-16
],
[
0,
0,
7.686977
]
] |
[
63,
63,
49,
49,
49,
49,
79,
79
] |
[
1,
1,
1
] | -0.529197
| 0
| 0
| 63
| 63
|
[
"Au",
"Eu",
"In"
] |
mp-754018
|
mp-754018
|
MnOF
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10936796
_cell_length_b 4.74571400
_cell_length_c 5.84978169
_cell_angle_alpha 90.00078862
_cell_angle_beta 93.12557489
_cell_angle_gamma 89.99865661
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 141.63215961
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.22727600 0.47721000 0.66030400 1
Mn Mn1 1 0.22727100 0.02279400 0.16031700 1
Mn Mn2 1 0.77272800 0.97720700 0.83968500 1
Mn Mn3 1 0.77272400 0.52279000 0.33969600 1
O O4 1 0.07504300 0.21207100 0.89721800 1
O O5 1 0.07504200 0.28793300 0.39721500 1
O O6 1 0.92495900 0.71206700 0.60278400 1
O O7 1 0.92495700 0.78792800 0.10278200 1
F F8 1 0.43406300 0.75323400 0.86844100 1
F F9 1 0.43405500 0.74677200 0.36843700 1
F F10 1 0.56594600 0.25322700 0.63156300 1
F F11 1 0.56593700 0.24676500 0.13155800 1
|
# generated using pymatgen
data_MnOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10936796
_cell_length_b 4.74571400
_cell_length_c 5.84978169
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.12557489
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnOF
_chemical_formula_sum 'Mn4 O4 F4'
_cell_volume 141.63215964
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.77272600 0.52279000 0.83969050 1.0
Mn Mn1 1 0.77272600 0.97721000 0.33969050 1.0
Mn Mn2 1 0.22727400 0.02279000 0.66030950 1.0
Mn Mn3 1 0.22727400 0.47721000 0.16030950 1.0
O O4 1 0.92495900 0.78792900 0.60277650 1.0
O O5 1 0.92495900 0.71207100 0.10277650 1.0
O O6 1 0.07504100 0.28792900 0.89722350 1.0
O O7 1 0.07504100 0.21207100 0.39722350 1.0
F F8 1 0.56593900 0.24676600 0.63155350 1.0
F F9 1 0.56593900 0.25323400 0.13155350 1.0
F F10 1 0.43406100 0.74676600 0.86844650 1.0
F F11 1 0.43406100 0.75323400 0.36844650 1.0
|
[
[
2.2647285332726894,
1.159509293494453,
2.0504944872253112
],
[
0.1082001598731506,
1.1594837846573232,
4.9752782096441
],
[
4.637634548013217,
3.9422785394999105,
1.1531426601147923
],
[
2.4811014290156423,
3.9422581324302066,
4.077938360617479
],
[
1.0064370157904048,
0.3828519329436642,
0.6221720311796743
],
[
1.3664563711083393,
0.38284683117623824,
3.5470851022509122
],
[
3.3793735912959555,
4.718925696515847,
2.581353873959407
],
[
3.739388200783927,
4.718915492980996,
5.506260816597797
],
[
3.5746834738712825,
2.2144884741991353,
0.8905644351570855
],
[
3.544016669078485,
2.214447660059728,
3.8154760284987783
],
[
1.2018085476118097,
2.8873248676323566,
2.3129570978645293
],
[
1.17114174270305,
2.8872789517255244,
5.237874262402074
]
] |
[
[
4.745713999550467,
0,
0.00006532008127522101
],
[
0.00011596273786479301,
5.10176742592466,
0.27858583776151463
],
[
0,
0,
5.84978169
]
] |
[
25,
25,
25,
25,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.315581
| 1.8572
| 0.071496
| 14
| 14
|
[
"F",
"Mn",
"O"
] |
mp-561877
|
mp-561877
|
HoF3
|
# generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42768200
_cell_length_b 6.36583100
_cell_length_c 6.89709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoF3
_chemical_formula_sum 'Ho4 F12'
_cell_volume 194.40063165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.55981500 0.13141800 0.75000000 1
Ho Ho1 1 0.94018500 0.63141800 0.75000000 1
Ho Ho2 1 0.05981500 0.36858200 0.25000000 1
Ho Ho3 1 0.44018500 0.86858200 0.25000000 1
F F4 1 0.87740600 0.33513200 0.93667900 1
F F5 1 0.09070500 0.97644400 0.75000000 1
F F6 1 0.62259400 0.83513200 0.56332100 1
F F7 1 0.90929500 0.02355600 0.25000000 1
F F8 1 0.40929500 0.47644400 0.75000000 1
F F9 1 0.37740600 0.16486800 0.43667900 1
F F10 1 0.12259400 0.66486800 0.43667900 1
F F11 1 0.62259400 0.83513200 0.93667900 1
F F12 1 0.37740600 0.16486800 0.06332100 1
F F13 1 0.59070500 0.52355600 0.25000000 1
F F14 1 0.12259400 0.66486800 0.06332100 1
F F15 1 0.87740600 0.33513200 0.56332100 1
|
# generated using pymatgen
data_HoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.42768200
_cell_length_b 6.36583100
_cell_length_c 6.89709400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoF3
_chemical_formula_sum 'Ho4 F12'
_cell_volume 194.40063165
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.55981500 0.13141800 0.75000000 1.0
Ho Ho1 1 0.94018500 0.63141800 0.75000000 1.0
Ho Ho2 1 0.05981500 0.36858200 0.25000000 1.0
Ho Ho3 1 0.44018500 0.86858200 0.25000000 1.0
F F4 1 0.87740600 0.33513200 0.93667900 1.0
F F5 1 0.09070500 0.97644400 0.75000000 1.0
F F6 1 0.62259400 0.83513200 0.56332100 1.0
F F7 1 0.90929500 0.02355600 0.25000000 1.0
F F8 1 0.40929500 0.47644400 0.75000000 1.0
F F9 1 0.37740600 0.16486800 0.43667900 1.0
F F10 1 0.12259400 0.66486800 0.43667900 1.0
F F11 1 0.62259400 0.83513200 0.93667900 1.0
F F12 1 0.37740600 0.16486800 0.06332100 1.0
F F13 1 0.59070500 0.52355600 0.25000000 1.0
F F14 1 0.12259400 0.66486800 0.06332100 1.0
F F15 1 0.87740600 0.33513200 0.56332100 1.0
|
[
[
2.4786827988299995,
0.836584778358,
5.1728205
],
[
4.16284020117,
4.0195002783580005,
5.1728205
],
[
0.2648417988299998,
2.346330721642,
1.7242735000000002
],
[
1.9489992011699995,
5.5292462216419995,
1.7242735000000005
],
[
3.884874752892,
2.133393674692,
6.460363110826001
],
[
0.4016128958099996,
6.2158774849639995,
5.1728205
],
[
2.7566482471079996,
5.316309174692,
3.885277889174
],
[
4.026069104189999,
0.149953515036,
1.7242735000000002
],
[
1.81222810419,
3.032961984964,
5.1728205
],
[
1.671033752892,
1.0495218253079999,
3.011816110826
],
[
0.5428072471079998,
4.232437325308,
3.0118161108260004
],
[
2.7566482471079996,
5.316309174692,
6.460363110826001
],
[
1.671033752892,
1.0495218253079999,
0.43673088917400016
],
[
2.61545389581,
3.332869015036,
1.7242735000000005
],
[
0.5428072471079998,
4.232437325308,
0.4367308891740003
],
[
3.884874752892,
2.133393674692,
3.885277889174
]
] |
[
[
4.427682,
0,
2.7111732944711756e-16
],
[
-3.8979472790314974e-16,
6.365831,
3.8979472790314974e-16
],
[
0,
0,
6.897094
]
] |
[
67,
67,
67,
67,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -4.465273
| 7.9848
| 0
| 62
| 62
|
[
"Ho",
"F"
] |
mp-753552
|
mp-753552
|
Cu4PtO5
|
# generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91117000
_cell_length_b 6.03678400
_cell_length_c 13.23431410
_cell_angle_alpha 82.98794880
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4PtO5
_chemical_formula_sum 'Cu8 Pt2 O10'
_cell_volume 230.84162662
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cu Cu0 1 0.50000000 0.69947900 0.70129000 1
Cu Cu1 1 0.50000000 0.10192600 0.09840700 1
Cu Cu2 1 0.50000000 0.30052100 0.29871000 1
Cu Cu3 1 0.50000000 0.89807400 0.90159300 1
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1
Cu Cu6 1 0.00000000 0.59764100 0.09623300 1
Cu Cu7 1 0.00000000 0.40235900 0.90376700 1
Pt Pt8 1 0.00000000 0.19993800 0.70139300 1
Pt Pt9 1 0.00000000 0.80006200 0.29860700 1
O O10 1 0.00000000 0.89528100 0.64824800 1
O O11 1 0.00000000 0.10471900 0.35175200 1
O O12 1 0.00000000 0.50375100 0.75467400 1
O O13 1 0.00000000 0.70004700 0.45233800 1
O O14 1 0.00000000 0.89830200 0.14515900 1
O O15 1 0.00000000 0.10169800 0.85484100 1
O O16 1 0.00000000 0.29995300 0.54766200 1
O O17 1 0.00000000 0.49624900 0.24532600 1
O O18 1 0.00000000 0.70119200 0.94942400 1
O O19 1 0.00000000 0.29880800 0.05057600 1
|
# generated using pymatgen
data_Cu4PtO5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03678400
_cell_length_b 2.91117000
_cell_length_c 13.23431410
_cell_angle_alpha 90.00000000
_cell_angle_beta 97.01205120
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu4PtO5
_chemical_formula_sum 'Cu8 Pt2 O10'
_cell_volume 230.84162665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69947900 0.50000000 0.29871000 1.0
Cu Cu1 1 0.10192600 0.50000000 0.90159300 1.0
Cu Cu2 1 0.30052100 0.50000000 0.70129000 1.0
Cu Cu3 1 0.89807400 0.50000000 0.09840700 1.0
Cu Cu4 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu5 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu6 1 0.59764100 0.00000000 0.90376700 1.0
Cu Cu7 1 0.40235900 0.00000000 0.09623300 1.0
Pt Pt8 1 0.19993800 0.00000000 0.29860700 1.0
Pt Pt9 1 0.80006200 0.00000000 0.70139300 1.0
O O10 1 0.89528100 0.00000000 0.35175200 1.0
O O11 1 0.10471900 0.00000000 0.64824800 1.0
O O12 1 0.50375100 0.00000000 0.24532600 1.0
O O13 1 0.70004700 0.00000000 0.54766200 1.0
O O14 1 0.89830200 0.00000000 0.85484100 1.0
O O15 1 0.10169800 0.00000000 0.14515900 1.0
O O16 1 0.29995300 0.00000000 0.45233800 1.0
O O17 1 0.49624900 0.00000000 0.75467400 1.0
O O18 1 0.70119200 0.00000000 0.05057600 1.0
O O19 1 0.29880800 0.00000000 0.94942400 1.0
|
[
[
1.455585,
1.8006111961278761,
9.05962043228844
],
[
1.4555849999999997,
5.380928784848132,
0.64050528943672
],
[
1.4555849999999997,
4.191020656980144,
3.437734510446145
],
[
1.455585,
0.6107030682598877,
11.856849653297866
],
[
1.4555849999999997,
2.99581592655401,
6.248677471367293
],
[
0,
0,
6.617157049999999
],
[
2.91117,
2.4107870007846897,
0.9770555992271452
],
[
-2.1926350933205217e-16,
3.5808448523233305,
11.52029934350744
],
[
2.9111699999999994,
4.793676963661309,
8.692842252261219
],
[
2.91117,
1.197954889446711,
3.8045126904733673
],
[
2.91117,
0.6274376960256187,
8.501944020707125
],
[
-3.2846216022379483e-16,
5.364194157082401,
3.9954109220274625
],
[
2.91117,
2.973341315473002,
9.621877514269595
],
[
-1.1004724812166006e-16,
1.79720794923531,
5.7653300612665666
],
[
2.91117,
0.6093369761973791,
1.8461325280663223
],
[
2.9111699999999994,
5.382294876910641,
10.651222414668263
],
[
-2.56834390407243e-16,
4.19442390387271,
6.732024881468019
],
[
-1.8481699229057344e-16,
3.018290537635018,
2.87547742846499
],
[
-1.0962716864554447e-16,
1.7903475307635015,
12.344766138214236
],
[
-2.572544698833586e-16,
4.201284322344518,
0.1525888045203493
]
] |
[
[
2.91117,
0,
1.7825775111369e-16
],
[
-3.6688163852890305e-16,
5.99163185310802,
-0.7369591572654147
],
[
0,
0,
13.2343141
]
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
78,
78,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.905616
| 0
| 0
| 10
| 10
|
[
"Cu",
"O",
"Pt"
] |
mp-1184004
|
mp-1184004
|
CuAu3
|
# generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70527964
_cell_length_b 5.70527964
_cell_length_c 4.75514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999583
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu3
_chemical_formula_sum 'Cu2 Au6'
_cell_volume 134.04425181
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.75000000 1
Cu Cu1 1 0.66666700 0.33333300 0.25000000 1
Au Au2 1 0.16942100 0.33884100 0.25000000 1
Au Au3 1 0.66115900 0.83057900 0.25000000 1
Au Au4 1 0.16942100 0.83057900 0.25000000 1
Au Au5 1 0.83057900 0.66115900 0.75000000 1
Au Au6 1 0.33884100 0.16942100 0.75000000 1
Au Au7 1 0.83057900 0.16942100 0.75000000 1
|
# generated using pymatgen
data_CuAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70527964
_cell_length_b 5.70527964
_cell_length_c 4.75514400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuAu3
_chemical_formula_sum 'Cu2 Au6'
_cell_volume 134.04424617
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.75000000 1.0
Cu Cu1 1 0.66666667 0.33333333 0.25000000 1.0
Au Au2 1 0.16942050 0.33884100 0.25000000 1.0
Au Au3 1 0.66115900 0.83057950 0.25000000 1.0
Au Au4 1 0.16942050 0.83057950 0.25000000 1.0
Au Au5 1 0.83057950 0.66115900 0.75000000 1.0
Au Au6 1 0.33884100 0.16942050 0.75000000 1.0
Au Au7 1 0.83057950 0.16942050 0.75000000 1.0
|
[
[
1.1887860000000008,
3.293944874366604,
-2.397340577480437e-7
],
[
3.566358,
1.646972437183302,
2.852639700132971
],
[
3.5663580000000015,
4.103822159709809,
-1.40275455112409
],
[
3.566358,
1.6741853627628818,
-0.0000029744874118029388
],
[
3.5663580000000015,
4.103822159709809,
1.4027482484902287
],
[
1.1887860000000001,
0.8370951518400968,
4.255394011523005
],
[
1.1887860000000012,
3.266731948787024,
2.8526424348863255
],
[
1.1887859999999997,
0.8370951518400962,
1.4498912119086849
]
] |
[
[
4.755144,
0,
2.9116859395423704e-16
],
[
1.8916641362986265e-15,
4.940917311549906,
-2.8526401796010856
],
[
0,
0,
5.705279639999999
]
] |
[
29,
29,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.008192
| 0
| 0.015877
| 194
| 194
|
[
"Au",
"Cu"
] |
mp-973339
|
mp-973339
|
Lu3Th
|
# generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02589198
_cell_length_b 6.02589198
_cell_length_c 6.02589198
_cell_angle_alpha 131.08977686
_cell_angle_beta 131.08977686
_cell_angle_gamma 71.67048125
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Th
_chemical_formula_sum 'Lu3 Th1'
_cell_volume 121.60331670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.75000000 0.25000000 0.50000000 1
Lu Lu1 1 0.25000000 0.75000000 0.50000000 1
Lu Lu2 1 0.50000000 0.50000000 0.00000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Lu3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98920000
_cell_length_b 4.98920000
_cell_length_c 9.77042800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu3Th
_chemical_formula_sum 'Lu6 Th2'
_cell_volume 243.20663344
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.50000000 0.00000000 0.75000000 1.0
Lu Lu1 1 0.00000000 0.50000000 0.75000000 1.0
Lu Lu2 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu3 1 0.00000000 0.50000000 0.25000000 1.0
Lu Lu4 1 0.50000000 0.00000000 0.25000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Th Th6 1 0.00000000 0.00000000 0.00000000 1.0
Th Th7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.1713694563910666,
1.1108498620632952,
0.9475159479044091
],
[
0.4309117111098031,
3.332549586189886,
0.947515948439343
],
[
1.8011405837504348,
2.2216997241265903,
3.960461938171876
],
[
0,
0,
0
]
] |
[
[
4.541598329031699,
0,
-2.0654300423630576
],
[
-0.939317161530829,
4.443399448253182,
-2.0654300412931894
],
[
0,
0,
6.02589198
]
] |
[
71,
71,
71,
90
] |
[
1,
1,
1
] | 0.0391
| 0
| 0.0391
| 139
| 139
|
[
"Lu",
"Th"
] |
mp-1205321
|
mp-1205321
|
PtS
|
# generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49939300
_cell_length_b 6.49939300
_cell_length_c 6.66246700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS
_chemical_formula_sum 'Pt8 S8'
_cell_volume 281.43665968
_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
Pt Pt0 1 0.00000000 0.00000000 0.25000000 1
Pt Pt1 1 0.00000000 0.00000000 0.75000000 1
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1
Pt Pt3 1 0.50000000 0.00000000 0.00000000 1
Pt Pt4 1 0.52929700 0.25646100 0.50000000 1
Pt Pt5 1 0.47070300 0.74353900 0.50000000 1
Pt Pt6 1 0.25646100 0.47070300 0.00000000 1
Pt Pt7 1 0.74353900 0.52929700 0.00000000 1
S S8 1 0.80675900 0.30757800 0.27325800 1
S S9 1 0.19324100 0.69242200 0.27325800 1
S S10 1 0.30757800 0.19324100 0.77325800 1
S S11 1 0.69242200 0.80675900 0.77325800 1
S S12 1 0.19324100 0.69242200 0.72674200 1
S S13 1 0.80675900 0.30757800 0.72674200 1
S S14 1 0.69242200 0.80675900 0.22674200 1
S S15 1 0.30757800 0.19324100 0.22674200 1
|
# generated using pymatgen
data_PtS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49939300
_cell_length_b 6.49939300
_cell_length_c 6.66246700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtS
_chemical_formula_sum 'Pt8 S8'
_cell_volume 281.43665968
_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
Pt Pt0 1 0.00000000 0.00000000 0.25000000 1.0
Pt Pt1 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt2 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt4 1 0.52929700 0.25646100 0.50000000 1.0
Pt Pt5 1 0.47070300 0.74353900 0.50000000 1.0
Pt Pt6 1 0.25646100 0.47070300 0.00000000 1.0
Pt Pt7 1 0.74353900 0.52929700 0.00000000 1.0
S S8 1 0.80675900 0.30757800 0.27325800 1.0
S S9 1 0.19324100 0.69242200 0.27325800 1.0
S S10 1 0.30757800 0.19324100 0.77325800 1.0
S S11 1 0.69242200 0.80675900 0.77325800 1.0
S S12 1 0.19324100 0.69242200 0.72674200 1.0
S S13 1 0.80675900 0.30757800 0.72674200 1.0
S S14 1 0.69242200 0.80675900 0.22674200 1.0
S S15 1 0.30757800 0.19324100 0.22674200 1.0
|
[
[
0,
0,
1.66561675
],
[
0,
0,
4.9968502500000005
],
[
-1.9898652084626786e-16,
3.2496965,
3.3312335
],
[
3.2496965,
0,
1.9898652084626786e-16
],
[
3.4401092167210003,
1.666840828173,
3.3312335000000006
],
[
3.0592837832789996,
4.832552171827,
3.3312335000000006
],
[
1.6668408281729998,
3.059283783279,
2.89391668889311e-16
],
[
4.832552171827,
3.4401092167210003,
5.065544144957604e-16
],
[
5.243443797287,
1.9990703001540002,
1.8205724074860006
],
[
1.255949202713,
4.500322699846,
1.8205724074860004
],
[
1.9990703001540002,
1.2559492027130001,
5.1518059074860005
],
[
4.500322699846,
5.243443797287,
5.1518059074860005
],
[
1.255949202713,
4.500322699846,
4.8418945925140005
],
[
5.243443797287,
1.9990703001540002,
4.8418945925140005
],
[
4.500322699846,
5.243443797287,
1.5106610925140007
],
[
1.9990703001540002,
1.2559492027130001,
1.5106610925140003
]
] |
[
[
6.499393,
0,
3.979730416925357e-16
],
[
-3.979730416925357e-16,
6.499393,
3.979730416925357e-16
],
[
0,
0,
6.662467
]
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.616576
| 0.1941
| 0.042172
| 84
| 84
|
[
"Pt",
"S"
] |
mp-1221555
|
mp-1221555
|
MnVP2
|
# generated using pymatgen
data_MnVP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06363600
_cell_length_b 5.32946500
_cell_length_c 6.05194200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVP2
_chemical_formula_sum 'Mn2 V2 P4'
_cell_volume 98.81333013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.49072900 0.06171800 1
Mn Mn1 1 0.50000000 0.99072900 0.93828200 1
V V2 1 0.00000000 0.50552100 0.45145900 1
V V3 1 0.00000000 0.00552100 0.54854100 1
P P4 1 0.50000000 0.31659200 0.69988400 1
P P5 1 0.50000000 0.81659200 0.30011600 1
P P6 1 0.00000000 0.68715800 0.82631400 1
P P7 1 0.00000000 0.18715800 0.17368600 1
|
# generated using pymatgen
data_MnVP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.06363600
_cell_length_b 5.32946500
_cell_length_c 6.05194200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnVP2
_chemical_formula_sum 'Mn2 V2 P4'
_cell_volume 98.81333013
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.49072900 0.93828200 1.0
Mn Mn1 1 0.50000000 0.99072900 0.06171800 1.0
V V2 1 0.00000000 0.50552100 0.54854100 1.0
V V3 1 0.00000000 0.00552100 0.45145900 1.0
P P4 1 0.50000000 0.31659200 0.30011600 1.0
P P5 1 0.50000000 0.81659200 0.69988400 1.0
P P6 1 0.00000000 0.68715800 0.17368600 1.0
P P7 1 0.00000000 0.18715800 0.82631400 1.0
|
[
[
1.5318179999999997,
2.615323029985,
0.3735137563560003
],
[
1.5318179999999997,
5.280055529985,
5.678428243644
],
[
-1.649695052530022e-16,
2.694156476265,
2.732203683378
],
[
-1.801698917555997e-18,
0.029423976265,
3.319738316622
],
[
1.531818,
1.6872659832799999,
4.235657374728
],
[
1.5318179999999997,
4.35199848328,
1.8162846252720004
],
[
-2.242441269317051e-16,
3.6621845104700004,
5.000804401788001
],
[
-6.107632059625888e-17,
0.99745201047,
1.0511375982120001
]
] |
[
[
3.063636,
0,
1.8759360105763e-16
],
[
-3.263356126708924e-16,
5.329465,
3.263356126708924e-16
],
[
0,
0,
6.051942
]
] |
[
25,
25,
23,
23,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.681604
| 0
| 0.034012
| 26
| 26
|
[
"Mn",
"P",
"V"
] |
mp-1214706
|
mp-1214706
|
Ba2CrF6
|
# generated using pymatgen
data_Ba2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62355349
_cell_length_b 8.62355349
_cell_length_c 6.07900900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 138.38510104
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CrF6
_chemical_formula_sum 'Ba4 Cr2 F12'
_cell_volume 300.22875808
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15403800 0.84596200 0.50000000 1
Ba Ba1 1 0.84596200 0.15403800 0.50000000 1
Ba Ba2 1 0.34596200 0.65403800 0.00000000 1
Ba Ba3 1 0.65403800 0.34596200 0.00000000 1
Cr Cr4 1 0.50000000 0.50000000 0.50000000 1
Cr Cr5 1 0.00000000 0.00000000 0.00000000 1
F F6 1 0.37476300 0.62523700 0.50000000 1
F F7 1 0.62523700 0.37476300 0.50000000 1
F F8 1 0.12523700 0.87476300 0.00000000 1
F F9 1 0.87476300 0.12523700 0.00000000 1
F F10 1 0.73713400 0.73713400 0.73067400 1
F F11 1 0.26286600 0.26286600 0.26932600 1
F F12 1 0.76286600 0.76286600 0.23067400 1
F F13 1 0.23713400 0.23713400 0.76932600 1
F F14 1 0.49908800 0.99908800 0.75000000 1
F F15 1 0.50091200 0.00091200 0.25000000 1
F F16 1 0.00091200 0.50091200 0.25000000 1
F F17 1 0.99908800 0.49908800 0.75000000 1
|
# generated using pymatgen
data_Ba2CrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.12666400
_cell_length_b 16.12224201
_cell_length_c 6.07900900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CrF6
_chemical_formula_sum 'Ba8 Cr4 F24'
_cell_volume 600.45751673
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.65403800 0.00000000 1.0
Ba Ba1 1 0.50000000 0.84596200 0.00000000 1.0
Ba Ba2 1 0.00000000 0.84596200 0.50000000 1.0
Ba Ba3 1 0.50000000 0.65403800 0.50000000 1.0
Ba Ba4 1 0.50000000 0.15403800 0.00000000 1.0
Ba Ba5 1 0.00000000 0.34596200 0.00000000 1.0
Ba Ba6 1 0.50000000 0.34596200 0.50000000 1.0
Ba Ba7 1 0.00000000 0.15403800 0.50000000 1.0
Cr Cr8 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr9 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr11 1 0.00000000 0.50000000 0.50000000 1.0
F F12 1 0.00000000 0.87476300 0.00000000 1.0
F F13 1 0.50000000 0.62523700 0.00000000 1.0
F F14 1 0.00000000 0.62523700 0.50000000 1.0
F F15 1 0.50000000 0.87476300 0.50000000 1.0
F F16 1 0.23713400 0.00000000 0.23067400 1.0
F F17 1 0.76286600 0.00000000 0.76932600 1.0
F F18 1 0.26286600 0.00000000 0.73067400 1.0
F F19 1 0.73713400 0.00000000 0.26932600 1.0
F F20 1 0.24908800 0.75000000 0.25000000 1.0
F F21 1 0.25091200 0.75000000 0.75000000 1.0
F F22 1 0.75091200 0.75000000 0.75000000 1.0
F F23 1 0.74908800 0.75000000 0.25000000 1.0
F F24 1 0.50000000 0.37476300 0.00000000 1.0
F F25 1 0.00000000 0.12523700 0.00000000 1.0
F F26 1 0.50000000 0.12523700 0.50000000 1.0
F F27 1 0.00000000 0.37476300 0.50000000 1.0
F F28 1 0.73713400 0.50000000 0.23067400 1.0
F F29 1 0.26286600 0.50000000 0.76932600 1.0
F F30 1 0.76286600 0.50000000 0.73067400 1.0
F F31 1 0.23713400 0.50000000 0.26932600 1.0
F F32 1 0.74908800 0.25000000 0.25000000 1.0
F F33 1 0.75091200 0.25000000 0.75000000 1.0
F F34 1 0.25091200 0.25000000 0.75000000 1.0
F F35 1 0.24908800 0.25000000 0.25000000 1.0
|
[
[
3.039504500000001,
4.844891968190051,
4.125720957154064
],
[
3.0395045,
0.8821879339687347,
2.3214668475542855
],
[
6.023589851471261e-16,
3.745727885048129,
1.2332840049084586
],
[
3.186257055698141e-16,
1.9813520171106584,
5.21390379979989
],
[
3.0395045000000005,
2.8635399510793937,
-1.088182842645826
],
[
0,
0,
0
],
[
3.0395045000000005,
3.5807822567860534,
0.799231584879564
],
[
3.0395045000000005,
2.1462976453727327,
5.647956219828785
],
[
6.079009000000001,
5.009837596452127,
4.559773377182959
],
[
1.1534135971131755e-16,
0.7172423057066597,
1.8874144275253903
],
[
1.6372351779339993,
1.5054545855608714,
-0.5720925422298753
],
[
4.4417738220660015,
4.221625316597915,
-1.6042731430617763
],
[
4.676739677934,
1.3580853655185217,
-0.5160903004159503
],
[
1.402269322066001,
4.368994536640265,
6.963278105124299
],
[
1.5197522499999998,
2.868763047950163,
3.2216090568491884
],
[
4.559256750000001,
2.8583168542086246,
3.2255787478591604
],
[
4.559256750000001,
5.721856805288018,
2.1373959052133342
],
[
1.5197522499999994,
0.005223096870768951,
4.309791899495014
]
] |
[
[
6.079009,
0,
3.7223194569189765e-16
],
[
9.2098469071694e-16,
5.7270799021587875,
-2.1763656852916524
],
[
0,
0,
8.62355349
]
] |
[
56,
56,
56,
56,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.676523
| 2.4321
| 0.04095
| 64
| 64
|
[
"Ba",
"Cr",
"F"
] |
mp-1218031
|
mp-1218031
|
SrPb3S4
|
# generated using pymatgen
data_SrPb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.10817209
_cell_length_b 14.10817209
_cell_length_c 14.10817227
_cell_angle_alpha 17.43062834
_cell_angle_beta 17.43062834
_cell_angle_gamma 17.43062761
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPb3S4
_chemical_formula_sum 'Sr1 Pb3 S4'
_cell_volume 219.89742590
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
Pb Pb1 1 0.24980800 0.24980800 0.24980800 1
Pb Pb2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.75019200 0.75019200 0.75019200 1
S S4 1 0.12509000 0.12509000 0.12509000 1
S S5 1 0.37480000 0.37480000 0.37480000 1
S S6 1 0.62520000 0.62520000 0.62520000 1
S S7 1 0.87491000 0.87491000 0.87491000 1
|
# generated using pymatgen
data_SrPb3S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27548210
_cell_length_b 4.27548210
_cell_length_c 41.67163844
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPb3S4
_chemical_formula_sum 'Sr3 Pb9 S12'
_cell_volume 659.69226720
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.66666667 0.33333333 0.33333333 1.0
Sr Sr2 1 0.33333333 0.66666667 0.66666667 1.0
Pb Pb3 1 0.33333333 0.66666667 0.91647467 1.0
Pb Pb4 1 0.66666667 0.33333333 0.83333333 1.0
Pb Pb5 1 0.00000000 0.00000000 0.75019200 1.0
Pb Pb6 1 0.00000000 0.00000000 0.24980800 1.0
Pb Pb7 1 0.33333333 0.66666667 0.16666667 1.0
Pb Pb8 1 0.66666667 0.33333333 0.08352533 1.0
Pb Pb9 1 0.66666667 0.33333333 0.58314133 1.0
Pb Pb10 1 1.00000000 1.00000000 0.50000000 1.0
Pb Pb11 1 0.33333333 0.66666667 0.41685867 1.0
S S12 1 0.33333333 0.66666667 0.79175667 1.0
S S13 1 0.66666667 0.33333333 0.70813333 1.0
S S14 1 0.66666667 0.33333333 0.95853333 1.0
S S15 1 0.00000000 0.00000000 0.87491000 1.0
S S16 1 0.00000000 0.00000000 0.12509000 1.0
S S17 1 0.33333333 0.66666667 0.04146667 1.0
S S18 1 0.33333333 0.66666667 0.29186667 1.0
S S19 1 0.66666667 0.33333333 0.20824333 1.0
S S20 1 0.66666667 0.33333333 0.45842333 1.0
S S21 1 0.00000000 0.00000000 0.37480000 1.0
S S22 1 0.00000000 0.00000000 0.62520000 1.0
S S23 1 0.33333333 0.66666667 0.54157667 1.0
|
[
[
0,
0,
0
],
[
1.571171696317472,
0.9213283273894359,
3.8588419588802005
],
[
3.144758567214565,
1.844072902768198,
7.701928846507798
],
[
4.718345438111658,
2.76681747814696,
11.545015734135394
],
[
0.78675569834574,
0.46135015881454783,
8.975875751802121
],
[
2.3573110219840383,
1.382317047915041,
12.838738536158244
],
[
3.932206112445092,
2.3058287576213545,
2.565119156857348
],
[
5.50276143608339,
3.226795646721848,
6.427981941213475
]
] |
[
[
4.2261149887143485,
0,
0.6478427115077977
],
[
2.063402145714782,
3.6881458055363963,
0.6478427115077977
],
[
0,
0,
14.10817227
]
] |
[
38,
82,
82,
82,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.181014
| 1.0408
| 0.00629
| 166
| 166
|
[
"Pb",
"S",
"Sr"
] |
mp-999129
|
mp-999129
|
KTbS2
|
# generated using pymatgen
data_KTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.73116761
_cell_length_b 7.73116761
_cell_length_c 7.73116788
_cell_angle_alpha 30.54946004
_cell_angle_beta 30.54946004
_cell_angle_gamma 30.54946553
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTbS2
_chemical_formula_sum 'K1 Tb1 S2'
_cell_volume 105.83476341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Tb Tb1 1 0.00000000 0.00000000 0.00000000 1
S S2 1 0.73411000 0.73411000 0.73411000 1
S S3 1 0.26589000 0.26589000 0.26589000 1
|
# generated using pymatgen
data_KTbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07351568
_cell_length_b 4.07351568
_cell_length_c 22.09429788
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTbS2
_chemical_formula_sum 'K3 Tb3 S6'
_cell_volume 317.50430699
_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 0.33333333 0.66666667 0.16666667 1.0
K K1 1 1.00000000 1.00000000 0.50000000 1.0
K K2 1 0.66666667 0.33333333 0.83333333 1.0
Tb Tb3 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb4 1 0.66666667 0.33333333 0.33333333 1.0
Tb Tb5 1 0.33333333 0.66666667 0.66666667 1.0
S S6 1 0.66666667 0.33333333 0.06744333 1.0
S S7 1 0.00000000 0.00000000 0.26589000 1.0
S S8 1 0.33333333 0.66666667 0.40077667 1.0
S S9 1 0.66666667 0.33333333 0.59922333 1.0
S S10 1 0.00000000 0.00000000 0.73411000 1.0
S S11 1 0.33333333 0.66666667 0.93255667 1.0
|
[
[
2.873940914310955,
1.7418207223805664,
4.93874208316123
],
[
0,
0,
0
],
[
4.21957752920963,
2.5573760210135954,
7.742552931791778
],
[
1.5283042994122797,
0.9262654237475376,
2.134931234530679
]
] |
[
[
3.9296130799448,
0,
1.0731581431612298
],
[
1.8182687486771099,
3.483641444761133,
1.0731581431612298
],
[
0,
0,
7.73116788
]
] |
[
19,
65,
16,
16
] |
[
1,
1,
1
] | -2.130614
| 2.3534
| 0
| 166
| 166
|
[
"K",
"S",
"Tb"
] |
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