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-1070573
|
mp-1070573
|
LaAl3Cu
|
# generated using pymatgen
data_LaAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16412408
_cell_length_b 6.16412408
_cell_length_c 6.16412408
_cell_angle_alpha 139.07494785
_cell_angle_beta 139.07494785
_cell_angle_gamma 59.26059000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Cu
_chemical_formula_sum 'La1 Al3 Cu1'
_cell_volume 99.52685222
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99752600 0.99752600 0.00000000 1
Al Al1 1 0.40279900 0.40279900 0.00000000 1
Al Al2 1 0.24650500 0.74650500 0.50000000 1
Al Al3 1 0.74650500 0.24650500 0.50000000 1
Cu Cu4 1 0.63066500 0.63066500 0.00000000 1
|
# generated using pymatgen
data_LaAl3Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30989000
_cell_length_b 4.30989000
_cell_length_c 10.71612799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaAl3Cu
_chemical_formula_sum 'La2 Al6 Cu2'
_cell_volume 199.05370401
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.49752600 1.0
La La1 1 0.00000000 0.00000000 0.99752600 1.0
Al Al2 1 0.00000000 0.00000000 0.40279900 1.0
Al Al3 1 0.00000000 0.50000000 0.24650500 1.0
Al Al4 1 0.50000000 0.00000000 0.24650500 1.0
Al Al5 1 0.50000000 0.50000000 0.90279900 1.0
Al Al6 1 0.50000000 0.00000000 0.74650500 1.0
Al Al7 1 0.00000000 0.50000000 0.74650500 1.0
Cu Cu8 1 0.50000000 0.50000000 0.13066500 1.0
Cu Cu9 1 0.00000000 0.00000000 0.63066500 1.0
|
[
[
3.4671268979094814,
3.988716898538761,
3.1276499713945483
],
[
1.4000188940950324,
1.6106358912093663,
3.7519997434930743
],
[
0.575676511136903,
2.9849819536971234,
1.5427921244120162
],
[
2.8757540088626707,
0.9856772245277785,
1.542792124769679
],
[
2.1920186391834235,
2.52178303404317,
-0.28959380998925055
]
] |
[
[
4.037940419549099,
0,
-1.5067146229492048
],
[
-0.5622145759024358,
3.9986094583386897,
-1.506714623664529
],
[
0,
0,
6.16412408
]
] |
[
57,
13,
13,
13,
29
] |
[
1,
1,
1
] | -0.479104
| 0
| 0
| 107
| 107
|
[
"Al",
"Cu",
"La"
] |
mp-1645322
|
mp-1645322
|
CaLaCrFeO6
|
# generated using pymatgen
data_CaLaCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52926900
_cell_length_b 5.50652593
_cell_length_c 7.71058333
_cell_angle_alpha 89.74754638
_cell_angle_beta 90.00043231
_cell_angle_gamma 89.99929438
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCrFeO6
_chemical_formula_sum 'Ca2 La2 Cr2 Fe2 O12'
_cell_volume 234.76233842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53750100 0.51139900 0.25040600 1
Ca Ca1 1 0.96250200 0.01139300 0.75039800 1
La La2 1 0.02842900 0.99135500 0.24851900 1
La La3 1 0.47157000 0.49135400 0.74852300 1
Cr Cr4 1 0.50049200 0.99977500 0.49894600 1
Cr Cr5 1 0.99951300 0.49978200 0.99893700 1
Fe Fe6 1 0.49971500 0.99943500 0.00009700 1
Fe Fe7 1 0.00028600 0.49944000 0.50009500 1
O O8 1 0.01356700 0.58075100 0.75688900 1
O O9 1 0.21621800 0.21651700 0.95577400 1
O O10 1 0.22396100 0.20813200 0.54243500 1
O O11 1 0.27603400 0.70814000 0.04243700 1
O O12 1 0.28378700 0.71652300 0.45577600 1
O O13 1 0.48642900 0.08074300 0.25689200 1
O O14 1 0.51710500 0.92705900 0.74386400 1
O O15 1 0.72050700 0.27905200 0.54169400 1
O O16 1 0.72726400 0.28651500 0.96137600 1
O O17 1 0.77273700 0.78652200 0.46137500 1
O O18 1 0.77948900 0.77905500 0.04169500 1
O O19 1 0.98289500 0.42705800 0.24387100 1
|
# generated using pymatgen
data_CaLaCrFeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50652593
_cell_length_b 5.52926900
_cell_length_c 9.45519790
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.36531977
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaCrFeO6
_chemical_formula_sum 'Ca2 La2 Cr2 Fe2 O12'
_cell_volume 234.76233849
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.76180500 0.78749950 0.25040600 1.0
Ca Ca1 1 0.76180500 0.21250050 0.75040600 1.0
La La2 1 0.23987400 0.27842750 0.24851900 1.0
La La3 1 0.23987400 0.72157250 0.74851900 1.0
Cr Cr4 1 0.49872100 0.75049050 0.49894600 1.0
Cr Cr5 1 0.49872100 0.24950950 0.99894600 1.0
Fe Fe6 1 0.99953200 0.74971350 0.00009700 1.0
Fe Fe7 1 0.99953200 0.25028650 0.50009700 1.0
O O8 1 0.33764000 0.26356550 0.75688900 1.0
O O9 1 0.17229100 0.46621650 0.95577400 1.0
O O10 1 0.75056700 0.47395950 0.54243500 1.0
O O11 1 0.75056700 0.52604050 0.04243500 1.0
O O12 1 0.17229100 0.53378350 0.45577400 1.0
O O13 1 0.33764000 0.73643450 0.25688900 1.0
O O14 1 0.67092300 0.76710350 0.74386400 1.0
O O15 1 0.82074600 0.97050550 0.54169400 1.0
O O16 1 0.24789100 0.97726250 0.96137600 1.0
O O17 1 0.24789100 0.02273750 0.46137600 1.0
O O18 1 0.82074600 0.02949450 0.04169400 1.0
O O19 1 0.67092300 0.23289650 0.24386400 1.0
|
[
[
2.6904995384123853,
2.557281382963225,
5.7916423790980796
],
[
5.443739797288515,
0.20733652894028912,
1.948561516984203
],
[
0.047669793052150695,
5.372077411036484,
5.794526087006651
],
[
2.8008812809739174,
2.9218316173640515,
1.9513533333743447
],
[
0.0012730625147943354,
2.7619140993627966,
3.8634032396035134
],
[
2.754436683192596,
0.002692754002718123,
0.02033286074712339
],
[
0.003145316210524243,
2.766210341375347,
7.709828240018935
],
[
2.7563881236015693,
5.52768762848719,
3.866662280647307
],
[
2.3086504331312376,
5.454253406905879,
1.8846584922835456
],
[
4.314281092710007,
4.333741514904209,
0.3599848026445636
],
[
4.36045233574808,
4.290928385041692,
3.5472733696428405
],
[
1.6071684895043068,
4.003002760434841,
7.390420350078824
],
[
1.5610072013504828,
3.96013433788233,
4.2031324780927815
],
[
5.061898437022308,
2.839672209301655,
5.75207818902085
],
[
0.4016805808873306,
2.6700563534754154,
1.9767075554267908
],
[
3.969899403653703,
1.5453919804551803,
3.5512869322702327
],
[
3.928804138186013,
1.508030709826093,
0.31511311015410015
],
[
1.1755262490600877,
1.256598260615421,
4.158282971253051
],
[
1.2166426180285512,
1.2192646363313295,
7.394442032842835
],
[
3.154890522344399,
0.09457814623509682,
5.844095944952221
]
] |
[
[
5.5064724778805045,
0,
0.024262483526760685
],
[
0.00006827960167014874,
5.529268999421024,
-0.00004171962231102366
],
[
0,
0,
7.71058333
]
] |
[
20,
20,
57,
57,
24,
24,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.736748
| 0
| 0.027542
| 7
| 7
|
[
"Ca",
"Cr",
"Fe",
"La",
"O"
] |
mp-1112659
|
mp-1112659
|
Cs2NaBiI6
|
# generated using pymatgen
data_Cs2NaBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84930702
_cell_length_b 8.84930702
_cell_length_c 8.84930702
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaBiI6
_chemical_formula_sum 'Cs2 Na1 Bi1 I6'
_cell_volume 490.01885396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Na Na2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.75334700 0.24665300 0.24665300 1
I I5 1 0.24665300 0.24665300 0.75334700 1
I I6 1 0.24665300 0.75334700 0.75334700 1
I I7 1 0.24665300 0.75334700 0.24665300 1
I I8 1 0.75334700 0.24665300 0.75334700 1
I I9 1 0.75334700 0.75334700 0.24665300 1
|
# generated using pymatgen
data_Cs2NaBiI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.51481001
_cell_length_b 12.51481001
_cell_length_c 12.51481001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NaBiI6
_chemical_formula_sum 'Cs8 Na4 Bi4 I24'
_cell_volume 1960.07541834
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs4 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs5 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs6 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs7 1 0.25000000 0.75000000 0.75000000 1.0
Na Na8 1 0.00000000 0.50000000 0.00000000 1.0
Na Na9 1 0.00000000 0.00000000 0.50000000 1.0
Na Na10 1 0.50000000 0.50000000 0.50000000 1.0
Na Na11 1 0.50000000 0.00000000 0.00000000 1.0
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
I I16 1 0.00000000 0.24665300 0.00000000 1.0
I I17 1 0.74665300 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.75334700 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.74665300 1.0
I I20 1 0.00000000 0.50000000 0.25334700 1.0
I I21 1 0.75334700 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.74665300 0.50000000 1.0
I I23 1 0.74665300 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.25334700 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.24665300 1.0
I I26 1 0.00000000 0.00000000 0.75334700 1.0
I I27 1 0.75334700 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.24665300 0.50000000 1.0
I I29 1 0.24665300 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.75334700 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.24665300 1.0
I I32 1 0.50000000 0.50000000 0.75334700 1.0
I I33 1 0.25334700 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.74665300 0.00000000 1.0
I I35 1 0.24665300 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.25334700 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.74665300 1.0
I I38 1 0.50000000 0.00000000 0.25334700 1.0
I I39 1 0.25334700 0.50000000 0.00000000 1.0
|
[
[
2.5545748950693214,
1.8063572313524285,
4.424653510000001
],
[
7.663724685207968,
5.419071694057291,
13.27396053
],
[
5.109149790138646,
3.6127144627048597,
8.849307020000001
],
[
0,
0,
0
],
[
3.8147620182563893,
5.4432552046706375,
6.607361634404061
],
[
2.5203742463741343,
1.782173720739084,
8.84930702
],
[
6.403537562020899,
1.782173720739083,
11.09125240559594
],
[
3.8147620182563893,
5.4432552046706375,
11.09125240559594
],
[
6.403537562020899,
1.782173720739083,
6.607361634404061
],
[
7.697925333903156,
5.443255204670637,
8.849307020000001
]
] |
[
[
7.663724685207967,
0,
4.424653510000001
],
[
2.554574895069323,
7.225428925409724,
4.424653510000001
],
[
0,
0,
8.84930702
]
] |
[
55,
55,
11,
83,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.290091
| 2.2546
| 0.025545
| 225
| 225
|
[
"Bi",
"Cs",
"I",
"Na"
] |
mp-1080018
|
mp-1080018
|
Th(CoSn)2
|
# generated using pymatgen
data_Th(CoSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46007000
_cell_length_b 4.46007000
_cell_length_c 9.98227000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CoSn)2
_chemical_formula_sum 'Th2 Co4 Sn4'
_cell_volume 198.56955491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.23290900 1
Th Th1 1 0.50000000 0.00000000 0.76709100 1
Co Co2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.50000000 0.50000000 0.00000000 1
Co Co4 1 0.00000000 0.50000000 0.62696500 1
Co Co5 1 0.50000000 0.00000000 0.37303500 1
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1
Sn Sn8 1 0.00000000 0.50000000 0.87409100 1
Sn Sn9 1 0.50000000 0.00000000 0.12590900 1
|
# generated using pymatgen
data_Th(CoSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46007000
_cell_length_b 4.46007000
_cell_length_c 9.98227000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(CoSn)2
_chemical_formula_sum 'Th2 Co4 Sn4'
_cell_volume 198.56955491
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.23290900 1.0
Th Th1 1 0.50000000 0.00000000 0.76709100 1.0
Co Co2 1 0.00000000 0.00000000 0.00000000 1.0
Co Co3 1 0.50000000 0.50000000 0.00000000 1.0
Co Co4 1 0.00000000 0.50000000 0.62696500 1.0
Co Co5 1 0.50000000 0.00000000 0.37303500 1.0
Sn Sn6 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn8 1 0.00000000 0.50000000 0.87409100 1.0
Sn Sn9 1 0.50000000 0.00000000 0.12590900 1.0
|
[
[
-1.3655026123682839e-16,
2.230035,
2.32496052343
],
[
2.230035,
0,
7.65730947657
],
[
0,
0,
0
],
[
2.230035,
2.230035,
2.7310052247365677e-16
],
[
-1.3655026123682839e-16,
2.230035,
6.25853391055
],
[
2.230035,
0,
3.72373608945
],
[
0,
0,
4.991135
],
[
2.230035,
2.230035,
4.991135
],
[
-1.3655026123682839e-16,
2.230035,
8.72541236657
],
[
2.230035,
0,
1.2568576334300001
]
] |
[
[
4.46007,
0,
2.7310052247365677e-16
],
[
-2.7310052247365677e-16,
4.46007,
2.7310052247365677e-16
],
[
0,
0,
9.98227
]
] |
[
90,
90,
27,
27,
27,
27,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.333974
| 0
| 0.02921
| 129
| 129
|
[
"Co",
"Sn",
"Th"
] |
mp-1208445
|
mp-1208445
|
Tb5CuPb3
|
# generated using pymatgen
data_Tb5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23210125
_cell_length_b 9.23210125
_cell_length_c 6.68374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999465
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5CuPb3
_chemical_formula_sum 'Tb10 Cu2 Pb6'
_cell_volume 493.34589093
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25391300 0.00000000 0.25000000 1
Tb Tb1 1 0.74608700 0.00000000 0.75000000 1
Tb Tb2 1 0.00000000 0.25391300 0.25000000 1
Tb Tb3 1 0.00000000 0.74608700 0.75000000 1
Tb Tb4 1 0.74608700 0.74608700 0.25000000 1
Tb Tb5 1 0.25391300 0.25391300 0.75000000 1
Tb Tb6 1 0.33333300 0.66666700 0.00000000 1
Tb Tb7 1 0.66666700 0.33333300 0.00000000 1
Tb Tb8 1 0.66666700 0.33333300 0.50000000 1
Tb Tb9 1 0.33333300 0.66666700 0.50000000 1
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.60896800 0.00000000 0.25000000 1
Pb Pb13 1 0.39103200 0.00000000 0.75000000 1
Pb Pb14 1 0.00000000 0.60896800 0.25000000 1
Pb Pb15 1 0.00000000 0.39103200 0.75000000 1
Pb Pb16 1 0.39103200 0.39103200 0.25000000 1
Pb Pb17 1 0.60896800 0.60896800 0.75000000 1
|
# generated using pymatgen
data_Tb5CuPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.23210125
_cell_length_b 9.23210125
_cell_length_c 6.68374300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb5CuPb3
_chemical_formula_sum 'Tb10 Cu2 Pb6'
_cell_volume 493.34586398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25391300 0.00000000 0.25000000 1.0
Tb Tb1 1 0.74608700 0.00000000 0.75000000 1.0
Tb Tb2 1 0.00000000 0.25391300 0.25000000 1.0
Tb Tb3 1 0.00000000 0.74608700 0.75000000 1.0
Tb Tb4 1 0.74608700 0.74608700 0.25000000 1.0
Tb Tb5 1 0.25391300 0.25391300 0.75000000 1.0
Tb Tb6 1 0.33333333 0.66666667 0.00000000 1.0
Tb Tb7 1 0.66666667 0.33333333 0.00000000 1.0
Tb Tb8 1 0.66666667 0.33333333 0.50000000 1.0
Tb Tb9 1 0.33333333 0.66666667 0.50000000 1.0
Cu Cu10 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.60896800 0.00000000 0.25000000 1.0
Pb Pb13 1 0.39103200 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.60896800 0.25000000 1.0
Pb Pb15 1 0.00000000 0.39103200 0.75000000 1.0
Pb Pb16 1 0.39103200 0.39103200 0.25000000 1.0
Pb Pb17 1 0.60896800 0.60896800 0.75000000 1.0
|
[
[
5.0128072500000025,
5.965140629714395,
3.4439748056587
],
[
1.6709357500000008,
2.0300940141198973,
1.1720750727853693
],
[
5.0128072500000025,
7.9952346438342925,
-2.2719008468646806
],
[
1.670935750000003,
7.9952346438342925,
2.2718993537528185
],
[
5.012807250000001,
2.0300940141198973,
8.060025798094118
],
[
1.6709357500000022,
5.965140629714395,
-3.443975919650049
],
[
2.040687006530689e-15,
5.330156429222862,
-4.977039543687686e-7
],
[
6.683743000000001,
2.665078214611431,
4.616050376148023
],
[
3.3418715000000008,
2.665078214611431,
4.616050376148023
],
[
3.341871500000002,
5.330156429222862,
-4.977039543687686e-7
],
[
0,
0,
0
],
[
3.3418715,
0,
2.0463061178183819e-16
],
[
5.012807250000001,
3.1263925932478114,
1.8050232160677417
],
[
1.6709357500000017,
4.868842050586481,
2.8110266623763276
],
[
5.0128072500000025,
7.9952346438342925,
1.0060028624540687
],
[
1.670935750000003,
7.9952346438342925,
-1.0060043555659308
],
[
5.012807250000002,
4.868842050586481,
6.421073678366328
],
[
1.670935750000001,
3.1263925932478114,
7.427077450077741
]
] |
[
[
6.683743,
0,
4.0926122356367637e-16
],
[
3.0610305097960328e-15,
7.9952346438342925,
-4.616051371555931
],
[
0,
0,
9.23210125
]
] |
[
65,
65,
65,
65,
65,
65,
65,
65,
65,
65,
29,
29,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.497296
| 0
| 0
| 193
| 193
|
[
"Cu",
"Pb",
"Tb"
] |
mp-1227910
|
mp-1227910
|
BaLa(FeO3)2
|
# generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62499060
_cell_length_b 5.62499060
_cell_length_c 5.62499060
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa(FeO3)2
_chemical_formula_sum 'Ba1 La1 Fe2 O6'
_cell_volume 125.84918463
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.50000000 0.50000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Fe Fe2 1 0.75000000 0.75000000 0.75000000 1
Fe Fe3 1 0.25000000 0.25000000 0.25000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
O O6 1 0.00000000 0.50000000 0.00000000 1
O O7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaLa(FeO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.95493799
_cell_length_b 7.95493799
_cell_length_c 7.95493799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa(FeO3)2
_chemical_formula_sum 'Ba4 La4 Fe8 O24'
_cell_volume 503.39673751
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 1.0
Ba Ba1 1 0.00000000 0.00000000 0.50000000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.50000000 1.0
Ba Ba3 1 0.50000000 0.00000000 0.00000000 1.0
La La4 1 0.00000000 0.00000000 0.00000000 1.0
La La5 1 0.00000000 0.50000000 0.50000000 1.0
La La6 1 0.50000000 0.00000000 0.50000000 1.0
La La7 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe10 1 0.75000000 0.75000000 0.75000000 1.0
Fe Fe11 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe12 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe13 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe14 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe15 1 0.25000000 0.75000000 0.75000000 1.0
O O16 1 0.00000000 0.25000000 0.25000000 1.0
O O17 1 0.00000000 0.25000000 0.75000000 1.0
O O18 1 0.75000000 0.75000000 0.00000000 1.0
O O19 1 0.75000000 0.25000000 0.00000000 1.0
O O20 1 0.75000000 0.00000000 0.75000000 1.0
O O21 1 0.75000000 0.00000000 0.25000000 1.0
O O22 1 0.00000000 0.75000000 0.75000000 1.0
O O23 1 0.00000000 0.75000000 0.25000000 1.0
O O24 1 0.75000000 0.25000000 0.50000000 1.0
O O25 1 0.75000000 0.75000000 0.50000000 1.0
O O26 1 0.75000000 0.50000000 0.25000000 1.0
O O27 1 0.75000000 0.50000000 0.75000000 1.0
O O28 1 0.50000000 0.25000000 0.75000000 1.0
O O29 1 0.50000000 0.25000000 0.25000000 1.0
O O30 1 0.25000000 0.75000000 0.50000000 1.0
O O31 1 0.25000000 0.25000000 0.50000000 1.0
O O32 1 0.25000000 0.00000000 0.25000000 1.0
O O33 1 0.25000000 0.00000000 0.75000000 1.0
O O34 1 0.50000000 0.75000000 0.25000000 1.0
O O35 1 0.50000000 0.75000000 0.75000000 1.0
O O36 1 0.25000000 0.25000000 0.00000000 1.0
O O37 1 0.25000000 0.75000000 0.00000000 1.0
O O38 1 0.25000000 0.50000000 0.75000000 1.0
O O39 1 0.25000000 0.50000000 0.25000000 1.0
|
[
[
3.247589837099114,
2.2963927963252986,
5.624990599999999
],
[
0,
0,
0
],
[
1.6237949185495566,
1.1481963981626477,
2.8124952999999993
],
[
4.871384755648672,
3.444589194487948,
8.4374859
],
[
3.247589837099114,
2.2963927963252986,
2.8124953
],
[
1.6237949185495568,
4.592785592650596,
5.6249905999999985
],
[
4.059487296373893,
4.592785592650597,
9.84373355
],
[
0.8118974592747785,
2.2963927963252986,
4.218742949999999
],
[
4.059487296373893,
4.592785592650597,
7.0312382499999995
],
[
0.8118974592747785,
2.2963927963252986,
7.0312382499999995
]
] |
[
[
4.871384755648672,
0,
2.8124953000000006
],
[
1.623794918549557,
4.592785592650597,
2.8124953
],
[
0,
0,
5.624990599999999
]
] |
[
56,
57,
26,
26,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.459375
| 0
| 0.042231
| 225
| 225
|
[
"Ba",
"Fe",
"La",
"O"
] |
mp-979288
|
mp-979288
|
Ta2NbRh
|
# generated using pymatgen
data_Ta2NbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58435145
_cell_length_b 4.58435145
_cell_length_c 4.58435145
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2NbRh
_chemical_formula_sum 'Ta2 Nb1 Rh1'
_cell_volume 68.12691399
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.75000000 0.75000000 1
Ta Ta1 1 0.25000000 0.25000000 0.25000000 1
Nb Nb2 1 0.00000000 0.00000000 0.00000000 1
Rh Rh3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Ta2NbRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.48325200
_cell_length_b 6.48325200
_cell_length_c 6.48325200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2NbRh
_chemical_formula_sum 'Ta8 Nb4 Rh4'
_cell_volume 272.50765537
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.75000000 0.25000000 0.25000000 1.0
Ta Ta1 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta2 1 0.75000000 0.75000000 0.75000000 1.0
Ta Ta3 1 0.75000000 0.75000000 0.25000000 1.0
Ta Ta4 1 0.25000000 0.25000000 0.75000000 1.0
Ta Ta5 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta6 1 0.25000000 0.75000000 0.25000000 1.0
Ta Ta7 1 0.25000000 0.75000000 0.75000000 1.0
Nb Nb8 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb9 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb10 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb11 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh12 1 0.00000000 0.50000000 0.00000000 1.0
Rh Rh13 1 0.00000000 0.00000000 0.50000000 1.0
Rh Rh14 1 0.50000000 0.50000000 0.50000000 1.0
Rh Rh15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.3233882718586751,
0.9357768211740152,
2.292175725
],
[
3.970164815576026,
2.807330463522047,
6.876527174999999
],
[
0,
0,
0
],
[
2.6467765437173507,
1.8715536423480312,
4.584351449999999
]
] |
[
[
3.9701648155760267,
0,
2.2921757249999994
],
[
1.3233882718586745,
3.7431072846960625,
2.292175725
],
[
0,
0,
4.584351449999999
]
] |
[
73,
73,
41,
45
] |
[
1,
1,
1
] | -0.260154
| 0
| 0
| 225
| 225
|
[
"Nb",
"Rh",
"Ta"
] |
mp-1227161
|
mp-1227161
|
CaPr3(FeO3)4
|
# generated using pymatgen
data_CaPr3(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.83460300
_cell_length_b 5.50877500
_cell_length_c 5.60277993
_cell_angle_alpha 89.87688533
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr3(FeO3)4
_chemical_formula_sum 'Ca1 Pr3 Fe4 O12'
_cell_volume 241.81018592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49165500 0.45673200 1
Pr Pr1 1 0.00000000 0.01069100 0.95344400 1
Pr Pr2 1 0.50000000 0.51098800 0.54624900 1
Pr Pr3 1 0.50000000 0.99028600 0.04695500 1
Fe Fe4 1 0.24605500 0.49960400 0.00192100 1
Fe Fe5 1 0.75448200 0.00104900 0.49926000 1
Fe Fe6 1 0.75394500 0.49960400 0.00192100 1
Fe Fe7 1 0.24551800 0.00104900 0.49926000 1
O O8 1 0.21228400 0.20380000 0.20398400 1
O O9 1 0.79338900 0.29150300 0.70802200 1
O O10 1 0.70662200 0.79059600 0.79043700 1
O O11 1 0.29698400 0.71225000 0.28825100 1
O O12 1 0.29337800 0.79059600 0.79043700 1
O O13 1 0.70301600 0.71225000 0.28825100 1
O O14 1 0.78771600 0.20380000 0.20398400 1
O O15 1 0.20661100 0.29150300 0.70802200 1
O O16 1 0.00000000 0.58115000 0.02737900 1
O O17 1 0.00000000 0.91446000 0.52249300 1
O O18 1 0.50000000 0.42204700 0.98013300 1
O O19 1 0.50000000 0.08111700 0.48286500 1
|
# generated using pymatgen
data_CaPr3(FeO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.50877500
_cell_length_b 7.83460300
_cell_length_c 5.60277993
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.12311467
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaPr3(FeO3)4
_chemical_formula_sum 'Ca1 Pr3 Fe4 O12'
_cell_volume 241.81018573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50834500 0.00000000 0.45673200 1.0
Pr Pr1 1 0.98930900 0.00000000 0.95344400 1.0
Pr Pr2 1 0.48901200 0.50000000 0.54624900 1.0
Pr Pr3 1 0.00971400 0.50000000 0.04695500 1.0
Fe Fe4 1 0.50039600 0.75394500 0.00192100 1.0
Fe Fe5 1 0.99895100 0.24551800 0.49926000 1.0
Fe Fe6 1 0.50039600 0.24605500 0.00192100 1.0
Fe Fe7 1 0.99895100 0.75448200 0.49926000 1.0
O O8 1 0.79620000 0.78771600 0.20398400 1.0
O O9 1 0.70849700 0.20661100 0.70802200 1.0
O O10 1 0.20940400 0.29337800 0.79043700 1.0
O O11 1 0.28775000 0.70301600 0.28825100 1.0
O O12 1 0.20940400 0.70662200 0.79043700 1.0
O O13 1 0.28775000 0.29698400 0.28825100 1.0
O O14 1 0.79620000 0.21228400 0.20398400 1.0
O O15 1 0.70849700 0.79338900 0.70802200 1.0
O O16 1 0.41885000 0.00000000 0.02737900 1.0
O O17 1 0.08554000 0.00000000 0.52249300 1.0
O O18 1 0.57795300 0.50000000 0.98013300 1.0
O O19 1 0.91888300 0.50000000 0.48286500 1.0
|
[
[
2.7139153690279176,
2.5589629754145213,
7.834603
],
[
0.07037282553813597,
5.341924575311391,
7.834603
],
[
2.8214942112374826,
3.0605058685557545,
3.9173015
],
[
5.4558280508800845,
0.26307792427635646,
3.9173015
],
[
2.7522291520183892,
0.010762915398464079,
1.9277432411650002
],
[
0.011789295956408733,
2.797237450201549,
5.911066940645999
],
[
2.7522291520183892,
0.010762915398464077,
5.906859758834999
],
[
0.011789295956408732,
2.7972374502015485,
1.923536059354
],
[
1.1251441083112037,
1.1428748228216012,
1.663160863252
],
[
1.6143483154580949,
3.9668822937279193,
6.215887839567
],
[
4.364731550691916,
4.42863433566671,
5.5361028410660005
],
[
3.9270952474474368,
1.6150031892361627,
2.326751737352
],
[
4.364731550691916,
4.428634335666709,
2.298500158934001
],
[
3.9270952474474368,
1.6150031892361627,
5.507851262648
],
[
1.1251441083112037,
1.1428748228216015,
6.171442136748
],
[
1.6143483154580949,
3.96688229372792,
1.6187151604330001
],
[
3.2017542070223035,
0.153398157571342,
7.834603
],
[
5.043844679561028,
2.9274065358093138,
7.834603000000001
],
[
2.336761783300658,
5.4914568236558,
3.9173015
],
[
0.4526685132566166,
2.7053800853094,
3.9173014999999998
]
] |
[
[
5.508775,
0,
3.3731518354864804e-16
],
[
0.012038999682347342,
5.602766995556522,
3.4307132538007657e-16
],
[
0,
0,
7.834603
]
] |
[
20,
59,
59,
59,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.636926
| 0
| 0
| 6
| 6
|
[
"Ca",
"Fe",
"O",
"Pr"
] |
mp-752536
|
mp-752536
|
Mn5O8
|
# generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18769436
_cell_length_b 6.18769436
_cell_length_c 6.18769490
_cell_angle_alpha 57.96058356
_cell_angle_beta 57.96058356
_cell_angle_gamma 57.96058283
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O8
_chemical_formula_sum 'Mn5 O8'
_cell_volume 159.68325157
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.50000000 0.50000000 1
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1
Mn Mn2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.50000000 0.00000000 0.50000000 1
Mn Mn4 1 0.00000000 0.50000000 0.50000000 1
O O5 1 0.73056200 0.73056200 0.73056200 1
O O6 1 0.24788700 0.24788700 0.70612000 1
O O7 1 0.24788700 0.70612000 0.24788700 1
O O8 1 0.70612000 0.24788700 0.24788700 1
O O9 1 0.29388000 0.75211300 0.75211300 1
O O10 1 0.75211300 0.29388000 0.75211300 1
O O11 1 0.75211300 0.75211300 0.29388000 1
O O12 1 0.26943800 0.26943800 0.26943800 1
|
# generated using pymatgen
data_Mn5O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99598416
_cell_length_b 5.99598416
_cell_length_c 15.38611690
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn5O8
_chemical_formula_sum 'Mn15 O24'
_cell_volume 479.04974534
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.66666667 0.33333333 0.83333333 1.0
Mn Mn1 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn4 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn5 1 0.33333333 0.66666667 0.16666667 1.0
Mn Mn6 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn7 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn8 1 0.16666667 0.83333333 0.33333333 1.0
Mn Mn9 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn10 1 1.00000000 1.00000000 0.50000000 1.0
Mn Mn11 1 0.33333333 0.66666667 0.66666667 1.0
Mn Mn12 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn13 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn14 1 0.33333333 0.16666667 0.66666667 1.0
O O15 1 0.00000000 0.00000000 0.73056200 1.0
O O16 1 0.51392233 0.02784467 0.73396467 1.0
O O17 1 0.51392233 0.48607767 0.73396467 1.0
O O18 1 0.97215533 0.48607767 0.73396467 1.0
O O19 1 0.36117800 0.18058900 0.93270200 1.0
O O20 1 0.81941100 0.18058900 0.93270200 1.0
O O21 1 0.81941100 0.63882200 0.93270200 1.0
O O22 1 0.33333333 0.66666667 0.93610467 1.0
O O23 1 0.66666667 0.33333333 0.06389533 1.0
O O24 1 0.18058900 0.36117800 0.06729800 1.0
O O25 1 0.18058900 0.81941100 0.06729800 1.0
O O26 1 0.63882200 0.81941100 0.06729800 1.0
O O27 1 0.02784467 0.51392233 0.26603533 1.0
O O28 1 0.48607767 0.51392233 0.26603533 1.0
O O29 1 0.48607767 0.97215533 0.26603533 1.0
O O30 1 0.00000000 0.00000000 0.26943800 1.0
O O31 1 0.33333333 0.66666667 0.39722867 1.0
O O32 1 0.84725567 0.69451133 0.40063133 1.0
O O33 1 0.84725567 0.15274433 0.40063133 1.0
O O34 1 0.30548867 0.15274433 0.40063133 1.0
O O35 1 0.69451133 0.84725567 0.59936867 1.0
O O36 1 0.15274433 0.84725567 0.59936867 1.0
O O37 1 0.15274433 0.30548867 0.59936867 1.0
O O38 1 0.66666667 0.33333333 0.60277133 1.0
|
[
[
3.531648882079291,
2.4600162649230555,
5.998954709422774
],
[
0,
0,
0
],
[
3.531648882079291,
2.4600162649230555,
2.905107259422774
],
[
0.9090461731894454,
2.4600162649230555,
1.4525536297113866
],
[
4.440695055268737,
4.920032529846112,
4.357660889134161
],
[
5.160176941179222,
3.5943888050694355,
9.24632235471544
],
[
1.7508996928639784,
1.219612103725963,
6.3787130722924665
],
[
4.154425907069419,
1.219612103725963,
7.7099290870995425
],
[
2.584009603022217,
3.474133369974937,
7.7099290870995425
],
[
4.479288161136365,
1.4458991598711752,
4.287980331746003
],
[
2.9088718570891623,
3.7004204261201483,
4.287980331746005
],
[
5.312398071294604,
3.7004204261201483,
5.619196346553081
],
[
1.9031208229793601,
1.3256437247766768,
2.7515870641301063
]
] |
[
[
5.245205417779691,
0,
2.9051072594227745
],
[
1.818092346378891,
4.920032529846112,
2.9051072594227736
],
[
0,
0,
6.1876949
]
] |
[
25,
25,
25,
25,
25,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.886158
| 0
| 0.079741
| 166
| 166
|
[
"Mn",
"O"
] |
mvc-3340
|
mvc-3340
|
VZnSF5
|
# generated using pymatgen
data_VZnSF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43223769
_cell_length_b 7.62157510
_cell_length_c 12.04167156
_cell_angle_alpha 77.45897402
_cell_angle_beta 26.20508332
_cell_angle_gamma 88.69325374
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnSF5
_chemical_formula_sum 'V2 Zn2 S2 F10'
_cell_volume 305.86845925
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49801300 0.49983400 0.50208400 1
V V1 1 0.49830900 0.99954500 0.50267900 1
Zn Zn2 1 0.53295900 0.35296200 0.21094600 1
Zn Zn3 1 0.46286200 0.64425200 0.79411000 1
S S4 1 0.96587100 0.37063600 0.50415800 1
S S5 1 0.02688100 0.62290600 0.50294000 1
F F6 1 0.45644500 0.87954800 0.69121600 1
F F7 1 0.32736500 0.47803300 0.76610300 1
F F8 1 0.54385200 0.11963900 0.31185800 1
F F9 1 0.66766200 0.52073500 0.23883400 1
F F10 1 0.06502600 0.59404300 0.16743200 1
F F11 1 0.98083200 0.88113400 0.82334500 1
F F12 1 0.93095700 0.40520600 0.83705900 1
F F13 1 0.01763700 0.11893300 0.18127500 1
F F14 1 0.56100500 0.77991700 0.42202600 1
F F15 1 0.43702000 0.21993800 0.58192400 1
|
# generated using pymatgen
data_VZnSF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.82240296
_cell_length_b 7.42048223
_cell_length_c 8.06251594
_cell_angle_alpha 92.96634609
_cell_angle_beta 107.22487348
_cell_angle_gamma 110.93532810
_symmetry_Int_Tables_number 1
_chemical_formula_structural VZnSF5
_chemical_formula_sum 'V2 Zn2 S2 F10'
_cell_volume 305.86845935
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.00000000 0.50000000 0.00000000 1.0
V V1 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn2 1 0.69218700 0.64703800 0.25609500 1.0
Zn Zn3 1 0.30781300 0.35296200 0.74390500 1.0
S S4 1 0.65517700 0.62936400 0.52997100 1.0
S S5 1 0.34482300 0.37063600 0.47002900 1.0
F F6 1 0.28157500 0.12045200 0.85233900 1.0
F F7 1 0.66239600 0.52196700 0.90653200 1.0
F F8 1 0.71842500 0.87954800 0.14766100 1.0
F F9 1 0.33760400 0.47803300 0.09346800 1.0
F F10 1 0.00606700 0.40595700 0.76754200 1.0
F F11 1 0.49134400 0.11886600 0.19582300 1.0
F F12 1 0.99393300 0.59404300 0.23245800 1.0
F F13 1 0.50865600 0.88113400 0.80417700 1.0
F F14 1 0.81502600 0.22008300 0.01696900 1.0
F F15 1 0.18497400 0.77991700 0.98303100 1.0
|
[
[
4.102083367331874,
3.411964333393321,
6.14899574206373
],
[
2.761453781430291,
0.0031038570628429438,
7.197840479346051
],
[
1.9762650956708363,
4.413875749951312,
0.6228726049499123
],
[
0.6644403278750143,
2.42679327998306,
5.328777333728264
],
[
1.8216087308346647,
4.293309662635513,
2.9015997711816897
],
[
0.8232425575867401,
2.572408517045583,
3.0523392481190124
],
[
1.2172059359864786,
0.8216830569968616,
6.3402661916164105
],
[
2.1726693427503263,
3.5606834275186876,
5.966423252550053
],
[
1.415391563521858,
6.005526830113357,
-0.40368202264795316
],
[
0.46963192196712167,
3.2693847367548976,
-0.005915488341641112
],
[
-1.1415034378655342,
2.769302201451823,
6.021969556462366
],
[
2.3883789401340194,
0.8108638980920946,
0.6860321514781845
],
[
3.7821663045337965,
4.057484742498185,
-0.06444930930971858
],
[
0.23484279761136584,
6.01034292480867,
5.256860140444182
],
[
3.895438407157959,
1.5013322504652502,
-1.352923928648643
],
[
-1.2617301183247605,
5.321320765176883,
7.3012750590451585
]
] |
[
[
5.561267591685241,
0,
-1.7241458678139792
],
[
-2.8949954018388357,
6.821663874380348,
-0.38400536005507435
],
[
0,
0,
8.062515944918026
]
] |
[
23,
23,
30,
30,
16,
16,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.518536
| 0
| 0.068611
| 2
| 2
|
[
"F",
"S",
"V",
"Zn"
] |
mp-1104301
|
mp-1104301
|
K3(PbCl4)2
|
# generated using pymatgen
data_K3(PbCl4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69022300
_cell_length_b 8.99889746
_cell_length_c 9.01920649
_cell_angle_alpha 61.51589581
_cell_angle_beta 61.36173690
_cell_angle_gamma 61.98674132
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(PbCl4)2
_chemical_formula_sum 'K3 Pb2 Cl8'
_cell_volume 516.84474918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1
K K1 1 0.00000000 0.50000000 0.50000000 1
K K2 1 0.50000000 0.50000000 0.50000000 1
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1
Pb Pb4 1 0.00000000 0.00000000 0.50000000 1
Cl Cl5 1 0.27037200 0.23236000 0.70870400 1
Cl Cl6 1 0.72962800 0.76764000 0.29129600 1
Cl Cl7 1 0.20676700 0.78340800 0.29498900 1
Cl Cl8 1 0.79323300 0.21659200 0.70501100 1
Cl Cl9 1 0.76391900 0.20819000 0.29215600 1
Cl Cl10 1 0.23608100 0.79181000 0.70784400 1
Cl Cl11 1 0.23576700 0.20089100 0.29681600 1
Cl Cl12 1 0.76423300 0.79910900 0.70318400 1
|
# generated using pymatgen
data_K3(PbCl4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.69022300
_cell_length_b 8.99889746
_cell_length_c 9.01920649
_cell_angle_alpha 61.51589581
_cell_angle_beta 61.36173690
_cell_angle_gamma 61.98674132
_symmetry_Int_Tables_number 1
_chemical_formula_structural K3(PbCl4)2
_chemical_formula_sum 'K3 Pb2 Cl8'
_cell_volume 516.84474924
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.00000000 0.00000000 0.00000000 1.0
K K1 1 0.00000000 0.50000000 0.50000000 1.0
K K2 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb3 1 0.50000000 0.00000000 0.50000000 1.0
Pb Pb4 1 0.00000000 0.00000000 0.50000000 1.0
Cl Cl5 1 0.27037200 0.23236000 0.70870400 1.0
Cl Cl6 1 0.72962800 0.76764000 0.29129600 1.0
Cl Cl7 1 0.20676700 0.78340800 0.29498900 1.0
Cl Cl8 1 0.79323300 0.21659200 0.70501100 1.0
Cl Cl9 1 0.76391900 0.20819000 0.29215600 1.0
Cl Cl10 1 0.23608100 0.79181000 0.70784400 1.0
Cl Cl11 1 0.23576700 0.20089100 0.29681600 1.0
Cl Cl12 1 0.76423300 0.79910900 0.70318400 1.0
|
[
[
0,
0,
0
],
[
1.2360341686907015,
3.7566697849135178,
6.6554575119169135
],
[
5.049578202289164,
3.7566697849135178,
8.737974222831333
],
[
3.813544033598463,
0,
6.59211995591442
],
[
0,
0,
4.509603245
],
[
2.63656085377811,
1.74579958244501,
8.515277527537295
],
[
7.462595550800219,
5.767539987382025,
8.96067091812537
],
[
3.513668230441397,
5.886010325719059,
6.883916967883584
],
[
6.585488174136931,
1.6273292441079774,
10.592031477779082
],
[
6.341137396364443,
1.5642021650422904,
6.710254257521369
],
[
3.758019008213886,
5.949137404784745,
10.765694188141298
],
[
2.294831952703705,
1.509362299522123,
4.521187847370571
],
[
7.804324451874624,
6.003977270304913,
12.954760598292095
]
] |
[
[
7.627088067196926,
0,
4.165033421828839
],
[
2.472068337381403,
7.5133395698270355,
4.291708533833827
],
[
0,
0,
9.01920649
]
] |
[
19,
19,
19,
82,
82,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.789394
| 0.0906
| 0.036435
| 2
| 2
|
[
"Cl",
"K",
"Pb"
] |
mp-1225416
|
mp-1225416
|
Eu(ZnGa)2
|
# generated using pymatgen
data_Eu(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34506700
_cell_length_b 4.34506700
_cell_length_c 6.18891876
_cell_angle_alpha 69.44929833
_cell_angle_beta 69.44929833
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ZnGa)2
_chemical_formula_sum 'Eu1 Zn2 Ga2'
_cell_volume 101.42919838
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.38500100 0.38500100 0.22999800 1
Zn Zn2 1 0.61499900 0.61499900 0.77000200 1
Ga Ga3 1 0.75000000 0.25000000 0.50000000 1
Ga Ga4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Eu(ZnGa)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34506700
_cell_length_b 4.34506700
_cell_length_c 10.74484201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ZnGa)2
_chemical_formula_sum 'Eu2 Zn4 Ga4'
_cell_volume 202.85839690
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.11499900 1.0
Zn Zn3 1 0.00000000 0.00000000 0.38500100 1.0
Zn Zn4 1 0.00000000 0.00000000 0.61499900 1.0
Zn Zn5 1 0.50000000 0.50000000 0.88500100 1.0
Ga Ga6 1 0.00000000 0.50000000 0.25000000 1.0
Ga Ga7 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.75000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
1.3462481657007204,
1.550850292134727,
3.59101461546661
],
[
2.150491234198813,
2.4773218220538777,
-0.4526465606009575
],
[
2.908462473380271,
1.007043028547151,
1.569183851402784
],
[
0.5882769265192636,
3.021129085641454,
1.5691842034628682
]
] |
[
[
4.0685552468107735,
0,
-1.5252755285972206
],
[
-0.5718158469112397,
4.028172114188604,
-1.525274824477052
],
[
0,
0,
6.1889184079399255
]
] |
[
63,
30,
30,
31,
31
] |
[
1,
1,
1
] | -0.383552
| 0
| 0.001127
| 139
| 139
|
[
"Eu",
"Ga",
"Zn"
] |
mp-1207200
|
mp-1207200
|
NdAlSi2
|
# generated using pymatgen
data_NdAlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18069828
_cell_length_b 4.18069828
_cell_length_c 11.04566800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000447
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlSi2
_chemical_formula_sum 'Nd2 Al2 Si4'
_cell_volume 167.19383121
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.18092400 1
Nd Nd1 1 0.00000000 0.00000000 0.81907600 1
Al Al2 1 0.33333300 0.66666700 0.58661100 1
Al Al3 1 0.66666700 0.33333300 0.41338900 1
Si Si4 1 0.33333300 0.66666700 0.99484900 1
Si Si5 1 0.66666700 0.33333300 0.00515100 1
Si Si6 1 0.33333300 0.66666700 0.35430700 1
Si Si7 1 0.66666700 0.33333300 0.64569300 1
|
# generated using pymatgen
data_NdAlSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18069828
_cell_length_b 4.18069828
_cell_length_c 11.04566800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdAlSi2
_chemical_formula_sum 'Nd2 Al2 Si4'
_cell_volume 167.19383854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.00000000 0.18092400 1.0
Nd Nd1 1 0.00000000 0.00000000 0.81907600 1.0
Al Al2 1 0.33333333 0.66666667 0.58661100 1.0
Al Al3 1 0.66666667 0.33333333 0.41338900 1.0
Si Si4 1 0.33333333 0.66666667 0.99484900 1.0
Si Si5 1 0.66666667 0.33333333 0.00515100 1.0
Si Si6 1 0.33333333 0.66666667 0.35430700 1.0
Si Si7 1 0.66666667 0.33333333 0.64569300 1.0
|
[
[
0,
0,
9.047241562767999
],
[
0,
0,
1.9984264372320009
],
[
2.0903489987675945,
1.2068636658594902,
4.566157648852001
],
[
-6.728209840206682e-16,
2.413727331718981,
6.479510351148
],
[
2.0903489987675945,
1.2068636658594902,
0.05689623586800228
],
[
-6.728209840206682e-16,
2.413727331718981,
10.988771764132
],
[
2.0903489987675945,
1.2068636658594902,
7.1321105079240015
],
[
-6.728209840206682e-16,
2.413727331718981,
3.913557492076001
]
] |
[
[
4.180697997535189,
0,
1.1842953562177314e-15
],
[
-2.0903489987675954,
3.620590997578471,
2.559939383401422e-16
],
[
0,
0,
11.045668
]
] |
[
60,
60,
13,
13,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.444382
| 0
| 0.033604
| 164
| 164
|
[
"Al",
"Nd",
"Si"
] |
mp-4767
|
mp-4767
|
Ce(SiOs)2
|
# generated using pymatgen
data_Ce(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.72095768
_cell_length_b 5.72095768
_cell_length_c 5.72095768
_cell_angle_alpha 136.95101955
_cell_angle_beta 136.95101955
_cell_angle_gamma 62.51342085
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiOs)2
_chemical_formula_sum 'Ce1 Si2 Os2'
_cell_volume 86.18852751
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.62905700 0.62905700 0.00000000 1
Si Si2 1 0.37094400 0.37094400 0.00000000 1
Os Os3 1 0.75000000 0.25000000 0.50000000 1
Os Os4 1 0.25000000 0.75000000 0.50000000 1
|
# generated using pymatgen
data_Ce(SiOs)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19802600
_cell_length_b 4.19802600
_cell_length_c 9.78113401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(SiOs)2
_chemical_formula_sum 'Ce2 Si4 Os4'
_cell_volume 172.37705539
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Ce Ce1 1 0.50000000 0.50000000 0.50000000 1.0
Si Si2 1 0.50000000 0.50000000 0.87094300 1.0
Si Si3 1 0.00000000 0.00000000 0.62905700 1.0
Si Si4 1 0.00000000 0.00000000 0.37094300 1.0
Si Si5 1 0.50000000 0.50000000 0.12905700 1.0
Os Os6 1 0.50000000 0.00000000 0.75000000 1.0
Os Os7 1 0.00000000 0.50000000 0.75000000 1.0
Os Os8 1 0.00000000 0.50000000 0.25000000 1.0
Os Os9 1 0.50000000 0.00000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.0744900043985885,
2.4267266995298056,
-0.46115215791988345
],
[
1.223290767278053,
1.4309986357840137,
3.1016160691042094
],
[
2.777073940260434,
0.9644303693980854,
1.3202277749490337
],
[
0.5207035336387338,
2.8932911081942563,
1.320227774822063
]
] |
[
[
3.905259143571285,
0,
-1.5402510649874814
],
[
-0.6074816696721166,
3.857721477592342,
-1.540251065241422
],
[
0,
0,
5.72095768
]
] |
[
58,
14,
14,
76,
76
] |
[
1,
1,
1
] | -0.717773
| 0
| 0
| 139
| 139
|
[
"Ce",
"Si",
"Os"
] |
mp-557023
|
mp-557023
|
NbVF6
|
# generated using pymatgen
data_NbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78855031
_cell_length_b 5.78855031
_cell_length_c 5.78854986
_cell_angle_alpha 57.39888097
_cell_angle_beta 57.39888097
_cell_angle_gamma 57.39887441
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVF6
_chemical_formula_sum 'Nb1 V1 F6'
_cell_volume 128.94039461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.50000000 0.50000000 0.50000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.25727000 0.82678800 0.66368500 1
F F3 1 0.66368500 0.25727000 0.82678800 1
F F4 1 0.17321200 0.33631500 0.74273000 1
F F5 1 0.33631500 0.74273000 0.17321200 1
F F6 1 0.74273000 0.17321200 0.33631500 1
F F7 1 0.82678800 0.66368500 0.25727000 1
|
# generated using pymatgen
data_NbVF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55949619
_cell_length_b 5.55949619
_cell_length_c 14.45136053
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbVF6
_chemical_formula_sum 'Nb3 V3 F18'
_cell_volume 386.82117573
_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
Nb Nb0 1 0.33333333 0.66666667 0.16666667 1.0
Nb Nb1 1 1.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.66666667 0.33333333 0.83333333 1.0
V V3 1 0.00000000 0.00000000 0.00000000 1.0
V V4 1 0.66666667 0.33333333 0.33333333 1.0
V V5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.08912633 0.74777067 0.08408567 1.0
F F7 1 0.65864433 0.91087367 0.08408567 1.0
F F8 1 0.41443733 0.99197767 0.24924767 1.0
F F9 1 0.00802233 0.42245967 0.24924767 1.0
F F10 1 0.57754033 0.58556267 0.24924767 1.0
F F11 1 0.25222933 0.34135567 0.08408567 1.0
F F12 1 0.75579300 0.08110400 0.41741900 1.0
F F13 1 0.32531100 0.24420700 0.41741900 1.0
F F14 1 0.08110400 0.32531100 0.58258100 1.0
F F15 1 0.67468900 0.75579300 0.58258100 1.0
F F16 1 0.24420700 0.91889600 0.58258100 1.0
F F17 1 0.91889600 0.67468900 0.41741900 1.0
F F18 1 0.42245967 0.41443733 0.75075233 1.0
F F19 1 0.99197767 0.57754033 0.75075233 1.0
F F20 1 0.74777067 0.65864433 0.91591433 1.0
F F21 1 0.34135567 0.08912633 0.91591433 1.0
F F22 1 0.91087367 0.25222933 0.91591433 1.0
F F23 1 0.58556267 0.00802233 0.75075233 1.0
|
[
[
3.291984876350875,
2.2839125102347944,
5.564027752758324
],
[
0,
0,
0
],
[
4.4711222052206905,
1.175164343016211,
4.354369127567765
],
[
2.3877922387350194,
3.0315969487103587,
3.9189244329174127
],
[
1.9357971491612456,
0.7912021074455783,
5.6886587844875605
],
[
4.19617751396673,
1.5362280717592294,
7.209131072599237
],
[
2.112847547481059,
3.3926606774533776,
6.773686377948886
],
[
4.6481726035405035,
3.7766229130240094,
5.4393967210290874
]
] |
[
[
4.876517172316084,
0,
2.6697528227583245
],
[
1.7074525803856655,
4.567825020469588,
2.6697528227583245
],
[
0,
0,
5.78854986
]
] |
[
41,
23,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.164888
| 0
| 0.000379
| 148
| 148
|
[
"F",
"Nb",
"V"
] |
mp-31462
|
mp-31462
|
Er5BiPt2
|
# generated using pymatgen
data_Er5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74986736
_cell_length_b 8.74986736
_cell_length_c 8.74986736
_cell_angle_alpha 127.18057995
_cell_angle_beta 127.18057995
_cell_angle_gamma 77.95626893
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5BiPt2
_chemical_formula_sum 'Er10 Bi2 Pt4'
_cell_volume 412.10251839
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.50000000 0.50000000 0.00000000 1
Er Er2 1 0.79145300 0.29145300 0.81132300 1
Er Er3 1 0.29145300 0.48013000 0.50000000 1
Er Er4 1 0.98013000 0.79145300 0.50000000 1
Er Er5 1 0.70854700 0.51987000 0.50000000 1
Er Er6 1 0.01987000 0.20854700 0.50000000 1
Er Er7 1 0.51987000 0.01987000 0.81132300 1
Er Er8 1 0.20854700 0.70854700 0.18867700 1
Er Er9 1 0.48013000 0.98013000 0.18867700 1
Bi Bi10 1 0.25000000 0.25000000 0.00000000 1
Bi Bi11 1 0.75000000 0.75000000 0.00000000 1
Pt Pt12 1 0.86080300 0.36080300 0.22160600 1
Pt Pt13 1 0.36080300 0.13919700 0.50000000 1
Pt Pt14 1 0.63919700 0.86080300 0.50000000 1
Pt Pt15 1 0.13919700 0.63919700 0.77839400 1
|
# generated using pymatgen
data_Er5BiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78365400
_cell_length_b 7.78365400
_cell_length_c 13.60404999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er5BiPt2
_chemical_formula_sum 'Er20 Bi4 Pt8'
_cell_volume 824.20503544
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.50000000 1.0
Er Er1 1 0.50000000 0.50000000 0.50000000 1.0
Er Er2 1 0.65566150 0.15566150 0.36420850 1.0
Er Er3 1 0.15566150 0.34433850 0.36420850 1.0
Er Er4 1 0.84433850 0.65566150 0.36420850 1.0
Er Er5 1 0.34433850 0.15566150 0.13579150 1.0
Er Er6 1 0.65566150 0.84433850 0.13579150 1.0
Er Er7 1 0.15566150 0.65566150 0.13579150 1.0
Er Er8 1 0.84433850 0.34433850 0.13579150 1.0
Er Er9 1 0.34433850 0.84433850 0.36420850 1.0
Er Er10 1 0.50000000 0.50000000 0.00000000 1.0
Er Er11 1 0.00000000 0.00000000 0.00000000 1.0
Er Er12 1 0.15566150 0.65566150 0.86420850 1.0
Er Er13 1 0.65566150 0.84433850 0.86420850 1.0
Er Er14 1 0.34433850 0.15566150 0.86420850 1.0
Er Er15 1 0.84433850 0.65566150 0.63579150 1.0
Er Er16 1 0.15566150 0.34433850 0.63579150 1.0
Er Er17 1 0.65566150 0.15566150 0.63579150 1.0
Er Er18 1 0.34433850 0.84433850 0.63579150 1.0
Er Er19 1 0.84433850 0.34433850 0.86420850 1.0
Bi Bi20 1 0.00000000 0.00000000 0.25000000 1.0
Bi Bi21 1 0.50000000 0.50000000 0.25000000 1.0
Bi Bi22 1 0.50000000 0.50000000 0.75000000 1.0
Bi Bi23 1 0.00000000 0.00000000 0.75000000 1.0
Pt Pt24 1 0.86080300 0.36080300 0.50000000 1.0
Pt Pt25 1 0.36080300 0.13919700 0.50000000 1.0
Pt Pt26 1 0.63919700 0.86080300 0.50000000 1.0
Pt Pt27 1 0.13919700 0.63919700 0.50000000 1.0
Pt Pt28 1 0.36080300 0.86080300 0.00000000 1.0
Pt Pt29 1 0.86080300 0.63919700 0.00000000 1.0
Pt Pt30 1 0.13919700 0.36080300 0.00000000 1.0
Pt Pt31 1 0.63919700 0.13919700 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.6260035065770015,
3.377991462896055,
-3.462067882390622
],
[
3.8323211735313345,
6.62174154505662,
-3.7570253780354617
],
[
0.6710548074862361,
5.347042954566943,
-1.372778854956579
],
[
6.00730802632117,
3.243750082160566,
-2.679204018769488
],
[
4.580952205667766,
1.4089399712251673,
3.1985104501753376
],
[
-0.7553010131671676,
3.5122328436315446,
4.504935613988247
],
[
2.405965352877931,
4.786931434121223,
2.120689090909364
],
[
1.4196858396226681,
0.1342413807354893,
5.582756973254221
],
[
2.8460416602760716,
1.9690514916708879,
-0.29495749569060437
],
[
1.3130017532885008,
1.6889957314480275,
2.6438997388046896
],
[
3.9390052598655023,
5.066987194344082,
-0.8181681435859316
],
[
4.90195430840893,
4.3184040182175405,
-5.193101823612808
],
[
1.035281493848466,
5.815570370470626,
4.520584462524963
],
[
4.216725519305536,
0.9404125553214838,
-2.6948528673062047
],
[
0.35005270474507155,
2.4375789075745704,
-1.7310339411684348
]
] |
[
[
6.971323798191077,
0,
-3.4620678825119002
],
[
-1.719316785037075,
6.75598292579211,
-3.462067882269343
],
[
0,
0,
8.749867360000001
]
] |
[
68,
68,
68,
68,
68,
68,
68,
68,
68,
68,
83,
83,
78,
78,
78,
78
] |
[
1,
1,
1
] | -0.931931
| 0
| 0
| 140
| 140
|
[
"Bi",
"Er",
"Pt"
] |
mp-1208889
|
mp-1208889
|
Sr2DyTaO6
|
# generated using pymatgen
data_Sr2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85838758
_cell_length_b 5.93250600
_cell_length_c 8.33047382
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.28521362
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyTaO6
_chemical_formula_sum 'Sr4 Dy2 Ta2 O12'
_cell_volume 289.52135983
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00781400 0.46439500 0.25102500 1
Sr Sr1 1 0.99218600 0.53560500 0.74897500 1
Sr Sr2 1 0.49218600 0.96439500 0.24897500 1
Sr Sr3 1 0.50781400 0.03560500 0.75102500 1
Dy Dy4 1 0.00000000 0.00000000 0.50000000 1
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1
Ta Ta7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.91937300 0.02440300 0.23460100 1
O O9 1 0.08062700 0.97559700 0.76539900 1
O O10 1 0.58062700 0.52440300 0.26539900 1
O O11 1 0.41937300 0.47559700 0.73460100 1
O O12 1 0.19451300 0.72508800 0.04583500 1
O O13 1 0.80548700 0.27491200 0.95416500 1
O O14 1 0.30548700 0.22508800 0.45416500 1
O O15 1 0.69451300 0.77491200 0.54583500 1
O O16 1 0.27427700 0.19711500 0.04091400 1
O O17 1 0.72572300 0.80288500 0.95908600 1
O O18 1 0.22572300 0.69711500 0.45908600 1
O O19 1 0.77427700 0.30288500 0.54091400 1
|
# generated using pymatgen
data_Sr2DyTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85838758
_cell_length_b 5.93250600
_cell_length_c 10.16029651
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.92577190
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2DyTaO6
_chemical_formula_sum 'Sr4 Dy2 Ta2 O12'
_cell_volume 289.52135959
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24321100 0.46439500 0.25102500 1.0
Sr Sr1 1 0.75678900 0.53560500 0.74897500 1.0
Sr Sr2 1 0.75678900 0.96439500 0.24897500 1.0
Sr Sr3 1 0.24321100 0.03560500 0.75102500 1.0
Dy Dy4 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy5 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta6 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.31522800 0.02440300 0.23460100 1.0
O O9 1 0.68477200 0.97559700 0.76539900 1.0
O O10 1 0.68477200 0.52440300 0.26539900 1.0
O O11 1 0.31522800 0.47559700 0.73460100 1.0
O O12 1 0.85132200 0.72508800 0.04583500 1.0
O O13 1 0.14867800 0.27491200 0.95416500 1.0
O O14 1 0.14867800 0.22508800 0.45416500 1.0
O O15 1 0.85132200 0.77491200 0.54583500 1.0
O O16 1 0.76663700 0.19711500 0.04091400 1.0
O O17 1 0.23336300 0.80288500 0.95908600 1.0
O O18 1 0.23336300 0.69711500 0.45908600 1.0
O O19 1 0.76663700 0.30288500 0.54091400 1.0
|
[
[
0.045776873376697495,
2.75502612387,
2.0909293153189616
],
[
5.812538122361422,
3.17747987613,
6.210382059513602
],
[
2.8833806244923617,
5.7212791238700005,
2.059726372097321
],
[
2.9749343712457574,
0.21122687613,
6.241585002735244
],
[
0,
0,
4.16523691
],
[
2.9291574978690598,
2.966253,
-0.014581222583717713
],
[
0,
0,
0
],
[
2.9291574978690598,
2.966253,
4.1506556874162825
],
[
5.385976632576742,
0.144770943918,
1.927526323944899
],
[
0.47233836316137706,
5.787735056082,
6.3737850508876654
],
[
3.4014958610304373,
3.1110239439179996,
2.193966918303947
],
[
2.456819134707682,
2.821482056082,
6.107344456528617
],
[
1.1395184247660086,
4.301588910527999,
0.3761547928428468
],
[
4.718796570972111,
1.630917089472,
7.925156581989718
],
[
1.789639073103051,
1.335335910528,
3.7745008945734355
],
[
4.068675922635069,
4.597170089472001,
4.526810480259129
],
[
1.6068010620860642,
1.16938592019,
0.33283441789829127
],
[
4.251513933652055,
4.76312007981,
7.968476956934273
],
[
1.3223564357829953,
4.13563892019,
3.817821269517991
],
[
4.535958559955124,
1.7968670798100002,
4.483490105314574
]
] |
[
[
5.8583149957381195,
0,
-0.02916244516743579
],
[
-3.632612241911234e-16,
5.932506,
3.632612241911234e-16
],
[
0,
0,
8.33047382
]
] |
[
38,
38,
38,
38,
66,
66,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.602917
| 3.8496
| 0
| 14
| 14
|
[
"Dy",
"O",
"Sr",
"Ta"
] |
mp-1228620
|
mp-1228620
|
Ba2Ca2Tl2Cu3O10
|
# generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87998300
_cell_length_b 3.89488200
_cell_length_c 18.58130499
_cell_angle_alpha 83.98398336
_cell_angle_beta 84.00707919
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca2Tl2Cu3O10
_chemical_formula_sum 'Ba2 Ca2 Tl2 Cu3 O10'
_cell_volume 277.71242843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14119900 0.14423300 0.71760200 1
Ba Ba1 1 0.85880100 0.86183500 0.28239800 1
Ca Ca2 1 0.04447100 0.04453100 0.91105700 1
Ca Ca3 1 0.95552900 0.95558800 0.08894300 1
Tl Tl4 1 0.71865600 0.70475900 0.56268800 1
Tl Tl5 1 0.28134400 0.26744700 0.43731200 1
Cu Cu6 1 0.50000000 0.49995800 0.00000000 1
Cu Cu7 1 0.58648900 0.58700900 0.82702200 1
Cu Cu8 1 0.41351100 0.41403200 0.17297800 1
O O9 1 0.66277600 0.67263100 0.67444800 1
O O10 1 0.33722400 0.34707900 0.32555200 1
O O11 1 0.08679200 0.58706700 0.82641600 1
O O12 1 0.58683700 0.08734600 0.82632600 1
O O13 1 0.91320800 0.41348300 0.17358400 1
O O14 1 0.41316300 0.91367200 0.17367400 1
O O15 1 0.00000000 0.50001400 0.00000000 1
O O16 1 0.50000000 0.99997100 0.00000000 1
O O17 1 0.77527700 0.87594800 0.44944700 1
O O18 1 0.22472300 0.32539400 0.55055300 1
|
# generated using pymatgen
data_Ba2Ca2Tl2Cu3O10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.87998300
_cell_length_b 3.89488200
_cell_length_c 36.75371000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2Ca2Tl2Cu3O10
_chemical_formula_sum 'Ba4 Ca4 Tl4 Cu6 O20'
_cell_volume 555.42485687
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49696600 0.35880100 1.0
Ba Ba1 1 0.00000000 0.99696600 0.14119900 1.0
Ba Ba2 1 0.00000000 0.99696600 0.85880100 1.0
Ba Ba3 1 0.50000000 0.49696600 0.64119900 1.0
Ca Ca4 1 0.50000000 0.49994050 0.45552850 1.0
Ca Ca5 1 0.00000000 0.99994050 0.04447150 1.0
Ca Ca6 1 0.00000000 0.99994050 0.95552850 1.0
Ca Ca7 1 0.50000000 0.49994050 0.54447150 1.0
Tl Tl8 1 0.00000000 0.01389700 0.28134400 1.0
Tl Tl9 1 0.50000000 0.51389700 0.21865600 1.0
Tl Tl10 1 0.50000000 0.51389700 0.78134400 1.0
Tl Tl11 1 0.00000000 0.01389700 0.71865600 1.0
Cu Cu12 1 0.50000000 0.50004200 0.00000000 1.0
Cu Cu13 1 0.00000000 0.99948000 0.41351100 1.0
Cu Cu14 1 0.50000000 0.49948000 0.08648900 1.0
Cu Cu15 1 0.00000000 0.00004200 0.50000000 1.0
Cu Cu16 1 0.50000000 0.49948000 0.91351100 1.0
Cu Cu17 1 0.00000000 0.99948000 0.58648900 1.0
O O18 1 0.00000000 0.99014500 0.33722400 1.0
O O19 1 0.50000000 0.49014500 0.16277600 1.0
O O20 1 0.50000000 0.99972500 0.41320800 1.0
O O21 1 0.00000000 0.49949100 0.41316300 1.0
O O22 1 0.00000000 0.49972500 0.08679200 1.0
O O23 1 0.50000000 0.99949100 0.08683700 1.0
O O24 1 0.00000000 0.49998600 0.00000000 1.0
O O25 1 0.50000000 0.00002900 0.00000000 1.0
O O26 1 0.00000000 0.89932850 0.22472350 1.0
O O27 1 0.50000000 0.39932850 0.27527650 1.0
O O28 1 0.50000000 0.49014500 0.83722400 1.0
O O29 1 0.00000000 0.99014500 0.66277600 1.0
O O30 1 0.00000000 0.49972500 0.91320800 1.0
O O31 1 0.50000000 0.99949100 0.91316300 1.0
O O32 1 0.50000000 0.99972500 0.58679200 1.0
O O33 1 0.00000000 0.49949100 0.58683700 1.0
O O34 1 0.50000000 0.99998600 0.50000000 1.0
O O35 1 0.00000000 0.50002900 0.50000000 1.0
O O36 1 0.50000000 0.39932850 0.72472350 1.0
O O37 1 0.00000000 0.89932850 0.77527650 1.0
|
[
[
0.5389347611429745,
0.5351399053153226,
5.1337246225915045
],
[
3.2772499168251983,
3.3145519585421583,
12.63675665019306
],
[
0.16970051315545548,
0.172016310026882,
1.616532797343075
],
[
3.6462292294317225,
3.70071718736095,
16.151520041072374
],
[
2.7417416053778916,
2.837320182813703,
7.535671321349819
],
[
1.072991967888441,
1.143525790071299,
10.220987183808754
],
[
1.907960521664883,
1.9367598779262796,
-0.4066675088815347
],
[
2.238020111773706,
2.26957185378145,
2.7373773123245373
],
[
1.5779491417264462,
1.599590558362646,
15.031051894638283
],
[
2.5295255922964435,
2.5288899657538852,
5.514167696672115
],
[
1.2872436929111868,
1.2679637799961765,
12.261882361061764
],
[
0.30977677393227687,
2.271694364316772,
2.9508370876577446
],
[
2.260774324554392,
0.3343651268125877,
2.9541267999621774
],
[
3.506171438506844,
1.5993697862814171,
14.81739168876629
],
[
1.5551939433156095,
3.5348863688028813,
14.8142930181974
],
[
3.8373519853645224,
1.936542979039458,
-0.6091905949817065
],
[
1.929387821153433,
0.00011232263781793729,
-0.2025577838512854
],
[
2.9627127554889716,
2.6128763132865993,
9.640555057369385
],
[
0.8618400938673991,
0.480481385836367,
8.209638787779411
]
] |
[
[
3.8587781278089825,
0,
-0.4050918915900462
],
[
-0.04285348478649442,
3.8731944075223264,
-0.4082088366307462
],
[
0,
0,
18.58130498978468
]
] |
[
56,
56,
20,
20,
81,
81,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.938834
| 0
| 0.006452
| 44
| 44
|
[
"Ba",
"Ca",
"Cu",
"O",
"Tl"
] |
mp-1219509
|
mp-1219509
|
ReOs
|
# generated using pymatgen
data_ReOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77826246
_cell_length_b 2.77826246
_cell_length_c 4.39802300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001092
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReOs
_chemical_formula_sum 'Re1 Os1'
_cell_volume 29.39913965
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.66666700 0.33333300 0.00000000 1
Os Os1 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_ReOs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.77826246
_cell_length_b 2.77826246
_cell_length_c 4.39802300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ReOs
_chemical_formula_sum 'Re1 Os1'
_cell_volume 29.39914291
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Re Re0 1 0.66666667 0.33333333 0.00000000 1.0
Os Os1 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
7.483546374649277e-16,
1.6040306674119107,
3.7575219824382976e-16
],
[
0,
0,
2.1990115
]
] |
[
[
2.778262001431815,
0,
7.870175718484637e-16
],
[
-1.3891310007159068,
2.4060460011178657,
1.7011951144151256e-16
],
[
0,
0,
4.398023
]
] |
[
75,
76
] |
[
1,
1,
1
] | -0.085845
| 0
| 0
| 187
| 187
|
[
"Os",
"Re"
] |
mp-14242
|
mp-14242
|
Tl2GeSe3
|
# generated using pymatgen
data_Tl2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09331000
_cell_length_b 7.23949245
_cell_length_c 8.95971342
_cell_angle_alpha 89.58572140
_cell_angle_beta 111.77099072
_cell_angle_gamma 113.55201644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2GeSe3
_chemical_formula_sum 'Tl4 Ge2 Se6'
_cell_volume 386.28046725
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.72964300 0.31901500 0.10196600 1
Tl Tl1 1 0.27035700 0.68098500 0.89803400 1
Tl Tl2 1 0.86851100 0.04282500 0.66746000 1
Tl Tl3 1 0.13148900 0.95717500 0.33254000 1
Ge Ge4 1 0.42917100 0.54954100 0.31535700 1
Ge Ge5 1 0.57082900 0.45045900 0.68464300 1
Se Se6 1 0.76290400 0.70778900 0.91417200 1
Se Se7 1 0.23709600 0.29221100 0.08582800 1
Se Se8 1 0.51320300 0.88677900 0.26498500 1
Se Se9 1 0.48679700 0.11322100 0.73501500 1
Se Se10 1 0.22650500 0.46281100 0.49346200 1
Se Se11 1 0.77349500 0.53718900 0.50653800 1
|
# generated using pymatgen
data_Tl2GeSe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.09331000
_cell_length_b 7.23949245
_cell_length_c 8.95971342
_cell_angle_alpha 89.58572140
_cell_angle_beta 111.77099072
_cell_angle_gamma 113.55201644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl2GeSe3
_chemical_formula_sum 'Tl4 Ge2 Se6'
_cell_volume 386.28046695
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl0 1 0.72964300 0.31901500 0.10196600 1.0
Tl Tl1 1 0.27035700 0.68098500 0.89803400 1.0
Tl Tl2 1 0.86851100 0.04282500 0.66746000 1.0
Tl Tl3 1 0.13148900 0.95717500 0.33254000 1.0
Ge Ge4 1 0.42917100 0.54954100 0.31535700 1.0
Ge Ge5 1 0.57082900 0.45045900 0.68464300 1.0
Se Se6 1 0.76290400 0.70778900 0.91417200 1.0
Se Se7 1 0.23709600 0.29221100 0.08582800 1.0
Se Se8 1 0.51320300 0.88677900 0.26498500 1.0
Se Se9 1 0.48679700 0.11322100 0.73501500 1.0
Se Se10 1 0.22650500 0.46281100 0.49346200 1.0
Se Se11 1 0.77349500 0.53718900 0.50653800 1.0
|
[
[
6.913422802214428,
4.45691213110964,
10.001385497897274
],
[
2.7679865084294697,
2.087890076148435,
1.6415650855083797
],
[
8.682740322473649,
6.264521052732247,
5.314525199093153
],
[
0.9986689881702487,
0.280281154525827,
6.328425384312499
],
[
4.220846009514557,
2.9481650574792653,
7.2868869694559235
],
[
5.460563301129341,
3.59663714977881,
4.356063613949729
],
[
5.92964356605105,
1.9124631977850892,
2.7914082800423183
],
[
3.7517657445928476,
4.632339009472985,
8.851542303363335
],
[
3.7309685450102634,
0.7410090507079665,
7.941632111853674
],
[
5.950440765633633,
5.803793156550108,
3.701318471551979
],
[
3.1541559121820417,
3.515795752914758,
5.162464666522821
],
[
6.527253398461856,
3.0290064543433166,
6.480485916882831
]
] |
[
[
6.587370685305466,
0,
2.6308922840888416
],
[
3.0940386253384315,
6.5448022072580745,
0.05234487931681158
],
[
0,
0,
8.95971342
]
] |
[
81,
81,
81,
81,
32,
32,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.613973
| 1.1446
| 0
| 2
| 2
|
[
"Ge",
"Se",
"Tl"
] |
mp-1025364
|
mp-1025364
|
Dy(TiGa2)2
|
# generated using pymatgen
data_Dy(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51667030
_cell_length_b 5.51667030
_cell_length_c 5.51667030
_cell_angle_alpha 104.07914728
_cell_angle_beta 104.07914728
_cell_angle_gamma 120.89564139
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(TiGa2)2
_chemical_formula_sum 'Dy1 Ti2 Ga4'
_cell_volume 125.32674700
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Ti Ti1 1 0.25000000 0.75000000 0.50000000 1
Ti Ti2 1 0.75000000 0.25000000 0.50000000 1
Ga Ga3 1 0.30236700 0.30236700 0.60473500 1
Ga Ga4 1 0.69763300 0.69763300 0.39526500 1
Ga Ga5 1 0.69763300 0.30236700 0.00000000 1
Ga Ga6 1 0.30236700 0.69763300 0.00000000 1
|
# generated using pymatgen
data_Dy(TiGa2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78679600
_cell_length_b 6.78679600
_cell_length_c 5.44182000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy(TiGa2)2
_chemical_formula_sum 'Dy2 Ti4 Ga8'
_cell_volume 250.65349398
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti3 1 0.00000000 0.50000000 0.75000000 1.0
Ti Ti4 1 0.50000000 0.00000000 0.75000000 1.0
Ti Ti5 1 0.50000000 0.00000000 0.25000000 1.0
Ga Ga6 1 0.80236750 0.80236750 0.50000000 1.0
Ga Ga7 1 0.69763250 0.69763250 0.00000000 1.0
Ga Ga8 1 0.30236750 0.69763250 0.00000000 1.0
Ga Ga9 1 0.19763250 0.80236750 0.50000000 1.0
Ga Ga10 1 0.30236750 0.30236750 0.00000000 1.0
Ga Ga11 1 0.19763250 0.19763250 0.50000000 1.0
Ga Ga12 1 0.80236750 0.19763250 0.50000000 1.0
Ga Ga13 1 0.69763250 0.30236750 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.3669383413234284,
2.399494737154309,
4.1003314674319
],
[
4.733876682473653,
2.399494737154309,
5.442327784765597
],
[
4.733874315571593,
2.902116899746022,
2.6839912927898504
],
[
2.3669407082254885,
1.8968725745625958,
1.3419976594076466
],
[
1.4313680907971396,
1.2492875344260476e-16,
2.992103003766276
],
[
5.669446932999941,
4.798989474308618,
6.550556248431222
]
] |
[
[
4.733876682300449,
0,
2.683992634667395
],
[
2.3669383414966325,
4.798989474308618,
1.341996317530102
],
[
0,
0,
5.5166703
]
] |
[
66,
22,
22,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.535224
| 0
| 0.009664
| 139
| 139
|
[
"Dy",
"Ti",
"Ga"
] |
mp-1302604
|
mp-1302604
|
NaMn3V4O12
|
# generated using pymatgen
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49868806
_cell_length_b 6.49815901
_cell_length_c 6.47999184
_cell_angle_alpha 70.59501386
_cell_angle_beta 70.59047377
_cell_angle_gamma 109.52949589
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn3V4O12
_chemical_formula_sum 'Na1 Mn3 V4 O12'
_cell_volume 210.83410564
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00007000 0.00000100 0.00005400 1
Mn Mn1 1 0.50001700 0.00097000 0.49888700 1
Mn Mn2 1 0.50041200 0.50032800 0.00005500 1
Mn Mn3 1 0.99855600 0.49857900 0.50018400 1
V V4 1 0.00024000 0.50011700 0.99981700 1
V V5 1 0.49978500 0.50002600 0.50020900 1
V V6 1 0.49986800 0.99984700 0.00011900 1
V V7 1 0.99993000 0.99981400 0.50007400 1
O O8 1 0.10641200 0.81151300 0.69448400 1
O O9 1 0.49790700 0.18977400 0.71041200 1
O O10 1 0.50244600 0.81025300 0.28937700 1
O O11 1 0.89365700 0.18859800 0.30564600 1
O O12 1 0.70516000 0.89352700 0.80077400 1
O O13 1 0.69202400 0.50204900 0.20833500 1
O O14 1 0.30822500 0.49782600 0.79199200 1
O O15 1 0.29526500 0.10685500 0.19920300 1
O O16 1 0.18821900 0.29485800 0.50628800 1
O O17 1 0.81045700 0.30769200 0.90029600 1
O O18 1 0.18951200 0.69218200 0.09999000 1
O O19 1 0.81183800 0.70519400 0.49380200 1
|
# generated using pymatgen
data_NaMn3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.61610493
_cell_length_b 10.61610493
_cell_length_c 6.47999184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMn3V4O12
_chemical_formula_sum 'Na3 Mn9 V12 O36'
_cell_volume 632.46354147
_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
Na Na0 1 0.33333333 0.66666667 0.66666667 1.0
Na Na1 1 1.00000000 0.00000000 0.00000000 1.0
Na Na2 1 0.66666667 0.33333333 0.33333333 1.0
Mn Mn3 1 0.50000000 0.00000000 0.00000000 1.0
Mn Mn4 1 0.66666667 0.83333333 0.33333333 1.0
Mn Mn5 1 0.83333333 0.16666667 0.66666667 1.0
Mn Mn6 1 0.16666667 0.33333333 0.33333333 1.0
Mn Mn7 1 0.33333333 0.16666667 0.66666667 1.0
Mn Mn8 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn9 1 0.83333333 0.66666667 0.66666667 1.0
Mn Mn10 1 0.00000000 0.50000000 0.00000000 1.0
Mn Mn11 1 0.16666667 0.83333333 0.33333333 1.0
V V12 1 0.50000000 0.50000000 0.50000000 1.0
V V13 1 0.66666667 0.83333333 0.83333333 1.0
V V14 1 0.83333333 0.66666667 0.16666667 1.0
V V15 1 0.00000000 0.00000000 0.50000000 1.0
V V16 1 0.16666667 0.83333333 0.83333333 1.0
V V17 1 0.33333333 0.16666667 0.16666667 1.0
V V18 1 0.50000000 0.00000000 0.50000000 1.0
V V19 1 0.66666667 0.33333333 0.83333333 1.0
V V20 1 0.83333333 0.16666667 0.16666667 1.0
V V21 1 0.00000000 0.50000000 0.50000000 1.0
V V22 1 0.16666667 0.33333333 0.83333333 1.0
V V23 1 0.33333333 0.66666667 0.16666667 1.0
O O24 1 0.63928467 0.46705733 0.66616133 1.0
O O25 1 0.56253667 0.93530033 0.72698133 1.0
O O26 1 0.77079667 0.73136633 0.93968533 1.0
O O27 1 0.69404867 0.19960933 0.00050533 1.0
O O28 1 0.86627600 0.83889400 0.33282800 1.0
O O29 1 0.73136633 0.96056967 0.06031467 1.0
O O30 1 0.60196700 0.70609700 0.60635200 1.0
O O31 1 0.46705733 0.82777267 0.33383867 1.0
O O32 1 0.49443933 0.69404867 0.99949467 1.0
O O33 1 0.70609700 0.10413000 0.39364800 1.0
O O34 1 0.62723633 0.56253667 0.27301867 1.0
O O35 1 0.83889400 0.97261800 0.66717200 1.0
O O36 1 0.30595133 0.80039067 0.99949467 1.0
O O37 1 0.22920333 0.26863367 0.06031467 1.0
O O38 1 0.43746333 0.06469967 0.27301867 1.0
O O39 1 0.36071533 0.53294267 0.33383867 1.0
O O40 1 0.53294267 0.17222733 0.66616133 1.0
O O41 1 0.39803300 0.29390300 0.39364800 1.0
O O42 1 0.26863367 0.03943033 0.93968533 1.0
O O43 1 0.13372400 0.16110600 0.66717200 1.0
O O44 1 0.16110600 0.02738200 0.33282800 1.0
O O45 1 0.37276367 0.43746333 0.72698133 1.0
O O46 1 0.29390300 0.89587000 0.60635200 1.0
O O47 1 0.50556067 0.30595133 0.00050533 1.0
O O48 1 0.97261800 0.13372400 0.33282800 1.0
O O49 1 0.89587000 0.60196700 0.39364800 1.0
O O50 1 0.10413000 0.39803300 0.60635200 1.0
O O51 1 0.02738200 0.86627600 0.66717200 1.0
O O52 1 0.19960933 0.50556067 0.99949467 1.0
O O53 1 0.06469967 0.62723633 0.72698133 1.0
O O54 1 0.93530033 0.37276367 0.27301867 1.0
O O55 1 0.80039067 0.49443933 0.00050533 1.0
O O56 1 0.82777267 0.36071533 0.66616133 1.0
O O57 1 0.03943033 0.77079667 0.06031467 1.0
O O58 1 0.96056967 0.22920333 0.93968533 1.0
O O59 1 0.17222733 0.63928467 0.33383867 1.0
|
[
[
6.1113840881072194,
0.000005308256814627112,
-2.152848592525028
],
[
3.0596981121563283,
0.005149009110188298,
2.168241832770992
],
[
4.583154066939677,
2.6558695155487535,
0.011868236440829018
],
[
1.5318493011962244,
2.6465853743799705,
4.329936621961133
],
[
-1.5264640306635104,
2.6547494733608668,
-1.0852301165979918
],
[
1.5272767188151941,
2.654266421990736,
1.0854900213259842
],
[
3.0570070033585326,
5.307444651334474,
-1.0766259321290612
],
[
0.0015242398458535694,
5.307269478859591,
3.249804604560238
],
[
-0.6114986674972278,
4.307719412408492,
-1.7292011480627456
],
[
1.190224719495279,
1.0073691287390454,
2.1998955158894717
],
[
1.8682493494935741,
4.301031008822061,
-0.02512719308661484
],
[
3.6676320671117995,
1.0011266187250438,
3.902675687078959
],
[
-1.5116207654552574,
4.743070786803318,
2.2126044592575633
],
[
3.3049489048625738,
2.665005025526727,
1.7018701741391475
],
[
-0.24929866328233635,
2.6425882569985566,
0.4737110108182731
],
[
4.567861501791153,
0.56721378192698,
-0.03773454891727033
],
[
2.1167990304768605,
1.565181987847321,
-0.4805066101749308
],
[
-0.33046724429822166,
1.633308155806245,
4.383808735951622
],
[
3.386371120732854,
3.674279818462223,
-2.210133301489994
],
[
0.9397590503870216,
3.743350856134151,
2.6539451929350686
]
] |
[
[
6.111717175284893,
0,
-2.153417612957189
],
[
-3.0544502084643956,
5.308256814627112,
-2.172283138364064
],
[
0,
0,
6.49868806
]
] |
[
11,
25,
25,
25,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.291228
| 0.2368
| 0.053708
| 148
| 148
|
[
"Mn",
"Na",
"O",
"V"
] |
mp-1218971
|
mp-1218971
|
SmThN2
|
# generated using pymatgen
data_SmThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26443565
_cell_length_b 6.26443565
_cell_length_c 6.26443524
_cell_angle_alpha 33.74402774
_cell_angle_beta 33.74402774
_cell_angle_gamma 33.74402297
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmThN2
_chemical_formula_sum 'Sm1 Th1 N2'
_cell_volume 67.58725948
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Th Th1 1 0.00000000 0.00000000 0.00000000 1
N N2 1 0.25275000 0.25275000 0.25275000 1
N N3 1 0.74725000 0.74725000 0.74725000 1
|
# generated using pymatgen
data_SmThN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.63631419
_cell_length_b 3.63631419
_cell_length_c 17.70649674
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmThN2
_chemical_formula_sum 'Sm3 Th3 N6'
_cell_volume 202.76177117
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.66666667 0.33333333 0.83333333 1.0
Sm Sm1 1 0.33333333 0.66666667 0.16666667 1.0
Sm Sm2 1 1.00000000 1.00000000 0.50000000 1.0
Th Th3 1 0.00000000 0.00000000 0.00000000 1.0
Th Th4 1 0.66666667 0.33333333 0.33333333 1.0
Th Th5 1 0.33333333 0.66666667 0.66666667 1.0
N N6 1 0.33333333 0.66666667 0.91941667 1.0
N N7 1 0.00000000 0.00000000 0.74725000 1.0
N N8 1 0.00000000 0.00000000 0.25275000 1.0
N N9 1 0.66666667 0.33333333 0.08058333 1.0
N N10 1 0.66666667 0.33333333 0.58608333 1.0
N N11 1 0.33333333 0.66666667 0.41391667 1.0
|
[
[
2.5298216585018016,
1.550242908782893,
4.187602232394575
],
[
0,
0,
0
],
[
1.2788248483726607,
0.7836477903897524,
2.0479241408354585
],
[
3.7808184686309425,
2.3168380271760336,
6.327280323953695
]
] |
[
[
3.4797910241901673,
0,
1.0553846123945754
],
[
1.5798522928134366,
3.100485817565786,
1.0553846123945754
],
[
0,
0,
6.26443524
]
] |
[
62,
90,
7,
7
] |
[
1,
1,
1
] | -1.735519
| 0
| 0
| 166
| 166
|
[
"N",
"Sm",
"Th"
] |
mp-1182952
|
mp-1182952
|
AgBiTe2
|
# generated using pymatgen
data_AgBiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44581052
_cell_length_b 4.44581052
_cell_length_c 20.96159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000773
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiTe2
_chemical_formula_sum 'Ag3 Bi3 Te6'
_cell_volume 358.80365899
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.66666700 0.33333300 0.33057900 1
Ag Ag2 1 0.33333300 0.66666700 0.66942100 1
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1
Bi Bi4 1 0.66666700 0.33333300 0.83519300 1
Bi Bi5 1 0.33333300 0.66666700 0.16480700 1
Te Te6 1 0.00000000 0.00000000 0.74583700 1
Te Te7 1 0.00000000 0.00000000 0.25416300 1
Te Te8 1 0.66666700 0.33333300 0.07562500 1
Te Te9 1 0.33333300 0.66666700 0.92437500 1
Te Te10 1 0.66666700 0.33333300 0.59031900 1
Te Te11 1 0.33333300 0.66666700 0.40968100 1
|
# generated using pymatgen
data_AgBiTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44581052
_cell_length_b 4.44581052
_cell_length_c 20.96159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgBiTe2
_chemical_formula_sum 'Ag3 Bi3 Te6'
_cell_volume 358.80368704
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.66666667 0.33333333 0.33057900 1.0
Ag Ag2 1 0.33333333 0.66666667 0.66942100 1.0
Bi Bi3 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi4 1 0.66666667 0.33333333 0.83519300 1.0
Bi Bi5 1 0.33333333 0.66666667 0.16480700 1.0
Te Te6 1 0.00000000 0.00000000 0.74583700 1.0
Te Te7 1 0.00000000 0.00000000 0.25416300 1.0
Te Te8 1 0.66666667 0.33333333 0.07562500 1.0
Te Te9 1 0.33333333 0.66666667 0.92437500 1.0
Te Te10 1 0.66666667 0.33333333 0.59031900 1.0
Te Te11 1 0.33333333 0.66666667 0.40968100 1.0
|
[
[
0,
0,
0
],
[
-8.059144092713514e-16,
2.5667900004550406,
14.032133225337002
],
[
2.22290500027817,
1.2833950002275205,
6.929463774663001
],
[
0,
0,
10.4807985
],
[
-8.059144092713514e-16,
2.5667900004550406,
3.4546179167790014
],
[
2.22290500027817,
1.2833950002275205,
17.506979083221
],
[
0,
0,
5.327662378311001
],
[
0,
0,
15.633934621689002
],
[
-8.059144092713514e-16,
2.5667900004550406,
19.376376226875
],
[
2.22290500027817,
1.2833950002275205,
1.5852207731250045
],
[
-8.059144092713514e-16,
2.5667900004550406,
8.587568020557
],
[
2.22290500027817,
1.2833950002275205,
12.374028979443002
]
] |
[
[
4.445810000556341,
0,
1.2593954744852167e-15
],
[
-2.222905000278171,
3.8501850006825613,
2.722273811466815e-16
],
[
0,
0,
20.961597
]
] |
[
47,
47,
47,
83,
83,
83,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.362669
| 0
| 0.017846
| 164
| 164
|
[
"Ag",
"Bi",
"Te"
] |
mp-865834
|
mp-865834
|
Yb3GeO
|
# generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56514627
_cell_length_b 6.56514627
_cell_length_c 6.57013871
_cell_angle_alpha 60.20897493
_cell_angle_beta 60.20897493
_cell_angle_gamma 60.28464574
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3GeO
_chemical_formula_sum 'Yb6 Ge2 O2'
_cell_volume 201.30028335
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78556300 0.21443700 0.75000000 1
Yb Yb1 1 0.21443700 0.78556300 0.25000000 1
Yb Yb2 1 0.74268200 0.72153500 0.77713400 1
Yb Yb3 1 0.27846500 0.25731700 0.72286600 1
Yb Yb4 1 0.25731800 0.27846500 0.22286600 1
Yb Yb5 1 0.72153500 0.74268200 0.27713400 1
Ge Ge6 1 0.74952400 0.25047600 0.25000000 1
Ge Ge7 1 0.25047600 0.74952400 0.75000000 1
O O8 1 0.50000000 0.00000000 0.00000000 1
O O9 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Yb3GeO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.35482399
_cell_length_b 6.59337200
_cell_length_c 6.57013871
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.06636443
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3GeO
_chemical_formula_sum 'Yb12 Ge4 O4'
_cell_volume 402.60056643
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71443700 0.25000000 1.0
Yb Yb1 1 0.50000000 0.28556300 0.75000000 1.0
Yb Yb2 1 0.73210850 0.98942650 0.22286600 1.0
Yb Yb3 1 0.26789150 0.98942650 0.27713400 1.0
Yb Yb4 1 0.26789150 0.01057350 0.77713400 1.0
Yb Yb5 1 0.73210850 0.01057350 0.72286600 1.0
Yb Yb6 1 0.00000000 0.21443700 0.25000000 1.0
Yb Yb7 1 0.00000000 0.78556300 0.75000000 1.0
Yb Yb8 1 0.23210850 0.48942650 0.22286600 1.0
Yb Yb9 1 0.76789150 0.48942650 0.27713400 1.0
Yb Yb10 1 0.76789150 0.51057350 0.77713400 1.0
Yb Yb11 1 0.23210850 0.51057350 0.72286600 1.0
Ge Ge12 1 0.50000000 0.75047600 0.75000000 1.0
Ge Ge13 1 0.50000000 0.24952400 0.25000000 1.0
Ge Ge14 1 0.00000000 0.25047600 0.75000000 1.0
Ge Ge15 1 0.00000000 0.74952400 0.25000000 1.0
O O16 1 0.25000000 0.75000000 0.00000000 1.0
O O17 1 0.25000000 0.25000000 0.50000000 1.0
O O18 1 0.75000000 0.25000000 0.00000000 1.0
O O19 1 0.75000000 0.75000000 0.50000000 1.0
|
[
[
4.879431743890302,
1.153144823511217,
4.904348992963979
],
[
2.700561450167637,
4.224401138758431,
8.18941834796398
],
[
2.070954104745217,
1.3837393719193014,
3.2118851931250973
],
[
5.589721502829348,
3.8800876258862305,
6.596816054617177
],
[
5.509039089312722,
3.9938065903503466,
9.88188214780286
],
[
1.9902773887467275,
1.4974583363834166,
6.496954548125097
],
[
4.741941406354502,
1.346946202445453,
8.18941834796398
],
[
2.8380517877034364,
4.030599759824195,
4.904348992963978
],
[
0.941237528683193,
2.6887729811348238,
8.20104586773199
],
[
4.731234125712162,
5.3775459622696475,
8.177790828195969
]
] |
[
[
5.697518136691552,
0,
3.261814315463979
],
[
1.882475057366386,
5.3775459622696475,
3.261814315463979
],
[
0,
0,
6.57013871
]
] |
[
70,
70,
70,
70,
70,
70,
32,
32,
8,
8
] |
[
1,
1,
1
] | -1.884682
| 0.328
| 0
| 15
| 15
|
[
"Ge",
"O",
"Yb"
] |
mp-1340
|
mp-1340
|
Ga2Se3
|
# generated using pymatgen
data_Ga2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.89657812
_cell_length_b 6.89657812
_cell_length_c 6.76989570
_cell_angle_alpha 80.95245770
_cell_angle_beta 80.95245770
_cell_angle_gamma 120.81403879
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Se3
_chemical_formula_sum 'Ga4 Se6'
_cell_volume 262.14518741
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78297800 0.28072600 0.49485800 1
Ga Ga1 1 0.28072600 0.78297800 0.99485800 1
Ga Ga2 1 0.41382900 0.58394300 0.49901100 1
Ga Ga3 1 0.58394300 0.41382900 0.99901100 1
Se Se4 1 0.58443500 0.74037900 0.11338100 1
Se Se5 1 0.74037900 0.58443500 0.61338100 1
Se Se6 1 0.04689800 0.21867100 0.63763700 1
Se Se7 1 0.21867100 0.04689800 0.13763700 1
Se Se8 1 0.38704300 0.90149700 0.60751400 1
Se Se9 1 0.90149700 0.38704300 0.10751400 1
|
# generated using pymatgen
data_Ga2Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81154800
_cell_length_b 11.99391400
_cell_length_c 6.76989570
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.56824654
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga2Se3
_chemical_formula_sum 'Ga8 Se12'
_cell_volume 524.29037438
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.53185200 0.74887400 0.50514200 1.0
Ga Ga1 1 0.03185200 0.75112600 0.00514200 1.0
Ga Ga2 1 0.99888600 0.58505700 0.50098900 1.0
Ga Ga3 1 0.49888600 0.91494300 0.00098900 1.0
Ga Ga4 1 0.03185200 0.24887400 0.50514200 1.0
Ga Ga5 1 0.53185200 0.25112600 0.00514200 1.0
Ga Ga6 1 0.49888600 0.08505700 0.50098900 1.0
Ga Ga7 1 0.99888600 0.41494300 0.00098900 1.0
Se Se8 1 0.16240700 0.57797200 0.88661900 1.0
Se Se9 1 0.66240700 0.92202800 0.38661900 1.0
Se Se10 1 0.63278450 0.58588650 0.36236300 1.0
Se Se11 1 0.13278450 0.91411350 0.86236300 1.0
Se Se12 1 0.14427000 0.75722700 0.39248600 1.0
Se Se13 1 0.64427000 0.74277300 0.89248600 1.0
Se Se14 1 0.66240700 0.07797200 0.88661900 1.0
Se Se15 1 0.16240700 0.42202800 0.38661900 1.0
Se Se16 1 0.13278450 0.08588650 0.36236300 1.0
Se Se17 1 0.63278450 0.41411350 0.86236300 1.0
Se Se18 1 0.64427000 0.25722700 0.39248600 1.0
Se Se19 1 0.14427000 0.24277300 0.89248600 1.0
|
[
[
4.571725317893457,
4.089384204853197,
6.390010312693191
],
[
0.3947910477625207,
1.2338640614086571,
4.199309230917121
],
[
4.040400404051272,
2.3654642377155395,
3.10607935639587
],
[
0.9800795864006454,
3.3326360034465363,
7.696178626860349
],
[
6.358796967584288,
1.4760578258746904,
2.8926770442109073
],
[
3.274943709831623,
2.3626670046321974,
7.630560531797537
],
[
3.7202087589727943,
4.442193755639359,
4.198636305975065
],
[
7.348309064920176,
5.4187976548769905,
9.83602618734965
],
[
2.787616463918862,
0.5600322162773215,
4.29715275374313
],
[
6.984814871955588,
3.484926014361984,
6.360594624698841
]
] |
[
[
6.685665984703917,
0,
1.0645929409175612
],
[
1.6607226606941885,
5.685433096223689,
3.363783119170792
],
[
0,
0,
6.896578119999999
]
] |
[
31,
31,
31,
31,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.868147
| 1.6844
| 0
| 9
| 9
|
[
"Ga",
"Se"
] |
mp-1227055
|
mp-1227055
|
CaLaSi4
|
# generated using pymatgen
data_CaLaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40989232
_cell_length_b 7.40989232
_cell_length_c 7.40989232
_cell_angle_alpha 145.68031633
_cell_angle_beta 145.68031633
_cell_angle_gamma 49.32184546
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaSi4
_chemical_formula_sum 'Ca1 La1 Si4'
_cell_volume 128.74127794
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.75000000 0.50000000 1
La La1 1 0.00000000 0.00000000 0.00000000 1
Si Si2 1 0.66385600 0.16385600 0.50000000 1
Si Si3 1 0.58588700 0.58588700 0.00000000 1
Si Si4 1 0.83614400 0.33614400 0.50000000 1
Si Si5 1 0.41411300 0.41411300 0.00000000 1
|
# generated using pymatgen
data_CaLaSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37240600
_cell_length_b 4.37240600
_cell_length_c 13.46811599
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaLaSi4
_chemical_formula_sum 'Ca2 La2 Si8'
_cell_volume 257.48255545
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.75000000 1.0
Ca Ca1 1 0.50000000 0.00000000 0.25000000 1.0
La La2 1 0.00000000 0.00000000 0.00000000 1.0
La La3 1 0.50000000 0.50000000 0.50000000 1.0
Si Si4 1 0.50000000 0.00000000 0.83614400 1.0
Si Si5 1 0.50000000 0.50000000 0.91411300 1.0
Si Si6 1 0.50000000 0.00000000 0.66385600 1.0
Si Si7 1 0.00000000 0.00000000 0.58588700 1.0
Si Si8 1 0.00000000 0.50000000 0.33614400 1.0
Si Si9 1 0.00000000 0.00000000 0.41411300 1.0
Si Si10 1 0.00000000 0.50000000 0.16385600 1.0
Si Si11 1 0.50000000 0.50000000 0.08588700 1.0
|
[
[
0.7456877215713399,
3.119052255261713,
2.4149183578487383
],
[
0,
0,
0
],
[
2.708167352855641,
0.6814339017842179,
1.36053914000011
],
[
2.2143190918381017,
2.4365495582380263,
-0.23879419433248933
],
[
3.35931784381141,
1.3979342683902578,
3.4692975761405327
],
[
1.5651112280667634,
1.7221867821109254,
5.06863091025155
]
] |
[
[
4.177770036714618,
0,
-1.2900278018188873
],
[
-0.3983397168097525,
4.158736340348951,
-1.2900278022620528
],
[
0,
0,
7.40989232
]
] |
[
20,
57,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.468918
| 0
| 0.006165
| 119
| 119
|
[
"Ca",
"La",
"Si"
] |
mp-1220342
|
mp-1220342
|
Nb6GaSn
|
# generated using pymatgen
data_Nb6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26731900
_cell_length_b 5.26731900
_cell_length_c 5.26731900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6GaSn
_chemical_formula_sum 'Nb6 Ga1 Sn1'
_cell_volume 146.13991918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.74989600 1
Nb Nb1 1 0.50000000 0.25010400 0.00000000 1
Nb Nb2 1 0.74989600 0.00000000 0.50000000 1
Nb Nb3 1 0.00000000 0.50000000 0.25010400 1
Nb Nb4 1 0.50000000 0.74989600 0.00000000 1
Nb Nb5 1 0.25010400 0.00000000 0.50000000 1
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nb6GaSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26731900
_cell_length_b 5.26731900
_cell_length_c 5.26731900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb6GaSn
_chemical_formula_sum 'Nb6 Ga1 Sn1'
_cell_volume 146.13991918
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00000000 0.50000000 0.74989600 1.0
Nb Nb1 1 0.50000000 0.25010400 0.00000000 1.0
Nb Nb2 1 0.74989600 0.00000000 0.50000000 1.0
Nb Nb3 1 0.00000000 0.50000000 0.25010400 1.0
Nb Nb4 1 0.50000000 0.74989600 0.00000000 1.0
Nb Nb5 1 0.25010400 0.00000000 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.6126513383595093e-16,
2.6336595,
3.949941448824
],
[
2.6336595,
1.317377551176,
2.4193124390176426e-16
],
[
3.9499414488239997,
0,
2.6336595000000003
],
[
-1.6126513383595093e-16,
2.6336595,
1.317377551176
],
[
2.6336594999999994,
3.9499414488239997,
4.0312929144203945e-16
],
[
1.317377551176,
0,
2.6336595
],
[
2.6336595,
2.6336595,
2.6336595000000003
],
[
0,
0,
0
]
] |
[
[
5.267319,
0,
3.2253026767190185e-16
],
[
-3.2253026767190185e-16,
5.267319,
3.2253026767190185e-16
],
[
0,
0,
5.267319
]
] |
[
41,
41,
41,
41,
41,
41,
31,
50
] |
[
1,
1,
1
] | -0.147405
| 0
| 0.048032
| 200
| 200
|
[
"Ga",
"Nb",
"Sn"
] |
mp-974355
|
mp-974355
|
Mn2S3
|
# generated using pymatgen
data_Mn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.26300210
_cell_length_b 6.26300210
_cell_length_c 6.26300221
_cell_angle_alpha 54.50392377
_cell_angle_beta 54.50392377
_cell_angle_gamma 54.50392493
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2S3
_chemical_formula_sum 'Mn4 S6'
_cell_volume 151.45520178
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84202000 0.84202000 0.84202000 1
Mn Mn1 1 0.65798000 0.65798000 0.65798000 1
Mn Mn2 1 0.34202000 0.34202000 0.34202000 1
Mn Mn3 1 0.15798000 0.15798000 0.15798000 1
S S4 1 0.25000000 0.57007400 0.92992600 1
S S5 1 0.57007400 0.92992600 0.25000000 1
S S6 1 0.92992600 0.25000000 0.57007400 1
S S7 1 0.07007400 0.75000000 0.42992600 1
S S8 1 0.42992600 0.07007400 0.75000000 1
S S9 1 0.75000000 0.42992600 0.07007400 1
|
# generated using pymatgen
data_Mn2S3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73571197
_cell_length_b 5.73571197
_cell_length_c 15.94777686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn2S3
_chemical_formula_sum 'Mn12 S18'
_cell_volume 454.36560722
_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
Mn Mn0 1 0.66666667 0.33333333 0.17535333 1.0
Mn Mn1 1 0.33333333 0.66666667 0.32464667 1.0
Mn Mn2 1 0.33333333 0.66666667 0.00868667 1.0
Mn Mn3 1 0.00000000 0.00000000 0.15798000 1.0
Mn Mn4 1 0.33333333 0.66666667 0.50868667 1.0
Mn Mn5 1 0.00000000 0.00000000 0.65798000 1.0
Mn Mn6 1 0.00000000 0.00000000 0.34202000 1.0
Mn Mn7 1 0.66666667 0.33333333 0.49131333 1.0
Mn Mn8 1 0.00000000 0.00000000 0.84202000 1.0
Mn Mn9 1 0.66666667 0.33333333 0.99131333 1.0
Mn Mn10 1 0.66666667 0.33333333 0.67535333 1.0
Mn Mn11 1 0.33333333 0.66666667 0.82464667 1.0
S S12 1 0.00000000 0.32007400 0.25000000 1.0
S S13 1 0.32007400 0.00000000 0.25000000 1.0
S S14 1 0.67992600 0.67992600 0.25000000 1.0
S S15 1 0.98674067 0.65340733 0.08333333 1.0
S S16 1 0.34659267 0.33333333 0.08333333 1.0
S S17 1 0.66666667 0.01325933 0.08333333 1.0
S S18 1 0.66666667 0.65340733 0.58333333 1.0
S S19 1 0.98674067 0.33333333 0.58333333 1.0
S S20 1 0.34659267 0.01325933 0.58333333 1.0
S S21 1 0.65340733 0.98674067 0.41666667 1.0
S S22 1 0.01325933 0.66666667 0.41666667 1.0
S S23 1 0.33333333 0.34659267 0.41666667 1.0
S S24 1 0.33333333 0.98674067 0.91666667 1.0
S S25 1 0.65340733 0.66666667 0.91666667 1.0
S S26 1 0.01325933 0.34659267 0.91666667 1.0
S S27 1 0.32007400 0.32007400 0.75000000 1.0
S S28 1 0.67992600 0.00000000 0.75000000 1.0
S S29 1 0.00000000 0.67992600 0.75000000 1.0
|
[
[
5.870717530172175,
3.99332109972171,
7.391262667458813
],
[
4.58755697074023,
3.1205023837852908,
3.619461140181408
],
[
2.38462602986804,
1.6220466052193765,
7.896356204912074
],
[
1.1014654704360944,
0.7492278892829574,
4.124554677634667
],
[
3.375121082524761,
1.1856372472511665,
3.7195991120483263
],
[
5.80956584404863,
2.7036038723578466,
5.505361903820112
],
[
3.0166333244910812,
4.410219611149154,
4.664717128045156
],
[
3.955549676117188,
0.33232937785551303,
6.851100217048325
],
[
1.1626171565596402,
2.0389451166468207,
6.010455441273371
],
[
3.5970619180835084,
3.5569117417535003,
7.796218233045156
]
] |
[
[
5.099056256905257,
0,
2.6264075675467398
],
[
1.8731267437030121,
4.742548989004668,
2.62640756754674
],
[
0,
0,
6.26300221
]
] |
[
25,
25,
25,
25,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.844167
| 0
| 0
| 167
| 167
|
[
"Mn",
"S"
] |
mp-7903
|
mp-7903
|
Cs2ZrF6
|
# generated using pymatgen
data_Cs2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52228655
_cell_length_b 6.52228655
_cell_length_c 5.14377300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000556
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrF6
_chemical_formula_sum 'Cs2 Zr1 F6'
_cell_volume 189.50128182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.30852500 1
Cs Cs1 1 0.33333300 0.66666700 0.69147500 1
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1
F F3 1 0.84867000 0.15133000 0.78038700 1
F F4 1 0.84867000 0.69734000 0.78038700 1
F F5 1 0.30266000 0.15133000 0.78038700 1
F F6 1 0.15133000 0.84867000 0.21961300 1
F F7 1 0.15133000 0.30266000 0.21961300 1
F F8 1 0.69734000 0.84867000 0.21961300 1
|
# generated using pymatgen
data_Cs2ZrF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.52228655
_cell_length_b 6.52228655
_cell_length_c 5.14377300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ZrF6
_chemical_formula_sum 'Cs2 Zr1 F6'
_cell_volume 189.50129254
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.30852500 1.0
Cs Cs1 1 0.33333333 0.66666667 0.69147500 1.0
Zr Zr2 1 0.00000000 0.00000000 0.00000000 1.0
F F3 1 0.84867000 0.15133000 0.78038700 1.0
F F4 1 0.84867000 0.69734000 0.78038700 1.0
F F5 1 0.30266000 0.15133000 0.78038700 1.0
F F6 1 0.15133000 0.84867000 0.21961300 1.0
F F7 1 0.15133000 0.30266000 0.21961300 1.0
F F8 1 0.69734000 0.84867000 0.21961300 1.0
|
[
[
3.5567904351750013,
1.8828218421997311,
3.261143457709615
],
[
1.5869825648250018,
3.7656436843994623,
3.654192283852463e-7
],
[
0,
0,
0
],
[
1.1296394198489994,
0.8547822881402563,
1.4805265183655885
],
[
1.129639419849,
0.8547822881402563,
5.0417601975310875
],
[
1.1296394198490018,
3.9389009503186814,
3.2611436572321675
],
[
4.014133580151002,
4.793683238458937,
1.7806173047632556
],
[
4.014133580151002,
4.793683238458937,
-1.7806163744022447
],
[
4.014133580151001,
1.7095645762805118,
1.6589667587924527e-7
]
] |
[
[
5.143773,
0,
3.1496525699952893e-16
],
[
2.1625538312105596e-15,
5.6484655265991925,
-3.2611427268711566
],
[
0,
0,
6.52228655
]
] |
[
55,
55,
40,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.67503
| 6.6983
| 0
| 164
| 164
|
[
"Cs",
"Zr",
"F"
] |
mp-1228377
|
mp-1228377
|
Ba3Sr(CoO3)4
|
# generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78571631
_cell_length_b 5.67624552
_cell_length_c 9.81492540
_cell_angle_alpha 90.07501039
_cell_angle_beta 90.06563383
_cell_angle_gamma 90.15791252
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(CoO3)4
_chemical_formula_sum 'Ba3 Sr1 Co4 O12'
_cell_volume 266.62005756
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25001300 0.99921400 0.66612600 1
Ba Ba1 1 0.74994900 0.00065400 0.33217500 1
Ba Ba2 1 0.74985800 0.50015800 0.83537900 1
Sr Sr3 1 0.24999700 0.49854900 0.16747300 1
Co Co4 1 0.99985600 0.99992700 0.00361600 1
Co Co5 1 0.99979400 0.50018900 0.49622200 1
Co Co6 1 0.49993500 0.00015300 0.00371600 1
Co Co7 1 0.50022800 0.50019700 0.49622800 1
O O8 1 0.74988200 0.50014900 0.34670700 1
O O9 1 0.75090900 0.99954000 0.85424700 1
O O10 1 0.24924000 0.99987500 0.15212900 1
O O11 1 0.25006800 0.50025800 0.64596400 1
O O12 1 0.75177400 0.77671800 0.07634300 1
O O13 1 0.74759400 0.22762300 0.07795500 1
O O14 1 0.74982600 0.27682500 0.57269500 1
O O15 1 0.75021300 0.72408300 0.57285900 1
O O16 1 0.25017400 0.72113400 0.41850600 1
O O17 1 0.24978500 0.27859400 0.41850500 1
O O18 1 0.24859600 0.22495700 0.93223100 1
O O19 1 0.25230800 0.77120000 0.93092200 1
|
# generated using pymatgen
data_Ba3Sr(CoO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78571631
_cell_length_b 5.67624552
_cell_length_c 9.81492540
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sr(CoO3)4
_chemical_formula_sum 'Ba3 Sr1 Co4 O12'
_cell_volume 266.62147450
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.66612600 1.0
Ba Ba1 1 0.50000000 0.50000000 0.33217500 1.0
Ba Ba2 1 0.50000000 0.00000000 0.83537900 1.0
Sr Sr3 1 0.00000000 0.00000000 0.16747300 1.0
Co Co4 1 0.74985900 0.50000000 0.00361600 1.0
Co Co5 1 0.74979700 0.00000000 0.49622200 1.0
Co Co6 1 0.25014100 0.50000000 0.00361600 1.0
Co Co7 1 0.25020300 0.00000000 0.49622200 1.0
O O8 1 0.50000000 0.00000000 0.34670700 1.0
O O9 1 0.50000000 0.50000000 0.85424700 1.0
O O10 1 0.00000000 0.50000000 0.15212900 1.0
O O11 1 0.00000000 0.00000000 0.64596400 1.0
O O12 1 0.50000000 0.27816900 0.07634300 1.0
O O13 1 0.50000000 0.72183100 0.07634300 1.0
O O14 1 0.50000000 0.77827600 0.57269500 1.0
O O15 1 0.50000000 0.22172400 0.57269500 1.0
O O16 1 0.00000000 0.22258500 0.41850600 1.0
O O17 1 0.00000000 0.77741500 0.41850600 1.0
O O18 1 0.00000000 0.72640800 0.93223100 1.0
O O19 1 0.00000000 0.27359200 0.93223100 1.0
|
[
[
3.604863126122069,
5.671757565388615,
3.2802622260436487
],
[
1.1966826007851408,
0.0037122472741216135,
6.553286594844251
],
[
1.2049367198885552,
2.83900637940385,
1.6180882967113384
],
[
3.597102905466575,
2.8298733429144596,
8.170783584448817
],
[
0.016340765998278113,
5.6758047095880775,
9.786864513059964
],
[
0.008815198262644958,
2.839182342195131,
4.948259370943526
],
[
2.3931700512383145,
0.0008684615182578087,
9.77571283617857
],
[
2.399594908978057,
2.83922775194772,
4.945461838429396
],
[
1.2048217218975805,
2.8389552934321878,
6.414367586471121
],
[
1.2077236449143613,
5.673608012806602,
1.4366170611351023
],
[
3.6085728288807886,
5.675509546196251,
8.325105111188444
],
[
3.5967898704085184,
2.8395740013112083,
3.47444320405782
],
[
1.2000962224069585,
4.408821526393259,
9.070035693330999
],
[
1.2115056479362813,
1.2920380141856025,
9.05011067502408
],
[
1.2015940835312553,
1.5713193450439078,
4.194652349467744
],
[
1.206742837329383,
4.1100537354553515,
4.196368493754699
],
[
3.5997399051452885,
4.093314565407364,
5.708568463892514
],
[
3.59467457252327,
1.5813605765850716,
5.705287536274422
],
[
3.599525218074963,
1.276905214135437,
0.6627000638512379
],
[
3.590310864620708,
4.377500149545242,
0.6796274002837173
]
] |
[
[
4.785713170018145,
0,
-0.005482163340681518
],
[
0.015652765953710495,
5.676219073580449,
0.007431215216595481
],
[
0,
0,
9.8149254
]
] |
[
56,
56,
56,
38,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.035912
| 1.0223
| 0.010077
| 25
| 25
|
[
"Ba",
"Co",
"O",
"Sr"
] |
mp-867164
|
mp-867164
|
Pm3Sn
|
# generated using pymatgen
data_Pm3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93344300
_cell_length_b 4.93344300
_cell_length_c 4.93344300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Sn
_chemical_formula_sum 'Pm3 Sn1'
_cell_volume 120.07437768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.00000000 1
Pm Pm1 1 0.00000000 0.50000000 0.00000000 1
Pm Pm2 1 0.00000000 0.00000000 0.50000000 1
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Pm3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93344300
_cell_length_b 4.93344300
_cell_length_c 4.93344300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Sn
_chemical_formula_sum 'Pm3 Sn1'
_cell_volume 120.07437768
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pm Pm0 1 0.50000000 0.00000000 0.00000000 1.0
Pm Pm1 1 0.00000000 0.50000000 0.00000000 1.0
Pm Pm2 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
2.4667215,
0,
1.5104312946814787e-16
],
[
-1.5104312946814787e-16,
2.4667215,
1.5104312946814787e-16
],
[
0,
0,
2.4667215
],
[
2.4667215,
2.4667215,
2.4667215000000002
]
] |
[
[
4.933443,
0,
3.0208625893629574e-16
],
[
-3.0208625893629574e-16,
4.933443,
3.0208625893629574e-16
],
[
0,
0,
4.933443
]
] |
[
61,
61,
61,
50
] |
[
1,
1,
1
] | -0.435955
| 0
| 0
| 221
| 221
|
[
"Pm",
"Sn"
] |
mp-1206625
|
mp-1206625
|
Nd2Ge2Ru
|
# generated using pymatgen
data_Nd2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.02968522
_cell_length_b 6.02968522
_cell_length_c 10.59528723
_cell_angle_alpha 62.76368348
_cell_angle_beta 62.76368348
_cell_angle_gamma 42.45262974
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge2Ru
_chemical_formula_sum 'Nd4 Ge4 Ru2'
_cell_volume 226.51620868
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99947600 0.99947600 0.32760300 1
Nd Nd1 1 0.00052400 0.00052400 0.67239700 1
Nd Nd2 1 0.81495800 0.81495800 0.11041800 1
Nd Nd3 1 0.18504200 0.18504200 0.88958200 1
Ge Ge4 1 0.65337000 0.65337000 0.43239500 1
Ge Ge5 1 0.34663000 0.34663000 0.56760500 1
Ge Ge6 1 0.50427800 0.50427800 0.12669900 1
Ge Ge7 1 0.49572200 0.49572200 0.87330100 1
Ru Ru8 1 0.72565000 0.72565000 0.62334000 1
Ru Ru9 1 0.27435000 0.27435000 0.37666000 1
|
# generated using pymatgen
data_Nd2Ge2Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.24123399
_cell_length_b 4.36612800
_cell_length_c 10.59528723
_cell_angle_alpha 90.00000000
_cell_angle_beta 119.40436817
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd2Ge2Ru
_chemical_formula_sum 'Nd8 Ge8 Ru4'
_cell_volume 453.03241698
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49947600 0.50000000 0.67239700 1.0
Nd Nd1 1 0.50052400 0.50000000 0.32760300 1.0
Nd Nd2 1 0.81495800 0.00000000 0.88958200 1.0
Nd Nd3 1 0.18504200 0.00000000 0.11041800 1.0
Nd Nd4 1 0.99947600 0.00000000 0.67239700 1.0
Nd Nd5 1 0.00052400 0.00000000 0.32760300 1.0
Nd Nd6 1 0.31495800 0.50000000 0.88958200 1.0
Nd Nd7 1 0.68504200 0.50000000 0.11041800 1.0
Ge Ge8 1 0.65337000 0.00000000 0.56760500 1.0
Ge Ge9 1 0.34663000 0.00000000 0.43239500 1.0
Ge Ge10 1 0.50427800 0.00000000 0.87330100 1.0
Ge Ge11 1 0.49572200 0.00000000 0.12669900 1.0
Ge Ge12 1 0.15337000 0.50000000 0.56760500 1.0
Ge Ge13 1 0.84663000 0.50000000 0.43239500 1.0
Ge Ge14 1 0.00427800 0.50000000 0.87330100 1.0
Ge Ge15 1 0.99572200 0.50000000 0.12669900 1.0
Ru Ru16 1 0.22565000 0.50000000 0.37666000 1.0
Ru Ru17 1 0.77435000 0.50000000 0.62334000 1.0
Ru Ru18 1 0.72565000 0.00000000 0.37666000 1.0
Ru Ru19 1 0.27435000 0.00000000 0.62334000 1.0
|
[
[
5.6382619038051995,
3.781289140866988,
4.61869636721687
],
[
0.676893900644291,
1.8335556361630405,
6.629278973303693
],
[
3.999345444954058,
1.4579842838722792,
2.061193164414174
],
[
2.3158103594954316,
4.156860493157749,
9.186782176106389
],
[
3.315212344022929,
1.464716482759938,
4.956797389497357
],
[
2.9999434604265605,
4.15012829427009,
6.291177951023207
],
[
3.929324171555048,
4.855408946712831,
2.3575593171758564
],
[
2.3858316328944422,
0.7594358303171972,
8.890416023344706
],
[
4.9951965564444345,
5.195752762872507,
7.340480672475716
],
[
1.3199592480050555,
0.41909201415752156,
3.9074946680448464
]
] |
[
[
4.249141348760431,
0,
1.0039280306474359
],
[
2.066014455689059,
5.6148447770300285,
0.7498041417789857
],
[
0,
0,
9.494243168094142
]
] |
[
60,
60,
60,
60,
32,
32,
32,
32,
44,
44
] |
[
1,
1,
1
] | -0.731941
| 0
| 0.008729
| 12
| 12
|
[
"Ge",
"Nd",
"Ru"
] |
mp-9906
|
mp-9906
|
Y(Re2Si)2
|
# generated using pymatgen
data_Y(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41295400
_cell_length_b 7.41295400
_cell_length_c 4.14608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Re2Si)2
_chemical_formula_sum 'Y2 Re8 Si4'
_cell_volume 227.83535929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1
Y Y1 1 0.00000000 0.00000000 0.50000000 1
Re Re2 1 0.65780000 0.90606300 0.00000000 1
Re Re3 1 0.15780000 0.59393700 0.50000000 1
Re Re4 1 0.09393700 0.34220000 0.00000000 1
Re Re5 1 0.90606300 0.65780000 0.00000000 1
Re Re6 1 0.40606300 0.84220000 0.50000000 1
Re Re7 1 0.59393700 0.15780000 0.50000000 1
Re Re8 1 0.34220000 0.09393700 0.00000000 1
Re Re9 1 0.84220000 0.40606300 0.50000000 1
Si Si10 1 0.20902800 0.79097200 0.00000000 1
Si Si11 1 0.79097200 0.20902800 0.00000000 1
Si Si12 1 0.70902800 0.70902800 0.50000000 1
Si Si13 1 0.29097200 0.29097200 0.50000000 1
|
# generated using pymatgen
data_Y(Re2Si)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.41295400
_cell_length_b 7.41295400
_cell_length_c 4.14608800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(Re2Si)2
_chemical_formula_sum 'Y2 Re8 Si4'
_cell_volume 227.83535929
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.50000000 1.0
Re Re2 1 0.90606300 0.65780000 0.00000000 1.0
Re Re3 1 0.59393700 0.15780000 0.50000000 1.0
Re Re4 1 0.34220000 0.09393700 0.00000000 1.0
Re Re5 1 0.65780000 0.90606300 0.00000000 1.0
Re Re6 1 0.84220000 0.40606300 0.50000000 1.0
Re Re7 1 0.15780000 0.59393700 0.50000000 1.0
Re Re8 1 0.09393700 0.34220000 0.00000000 1.0
Re Re9 1 0.40606300 0.84220000 0.50000000 1.0
Si Si10 1 0.79097200 0.20902800 0.00000000 1.0
Si Si11 1 0.20902800 0.79097200 0.00000000 1.0
Si Si12 1 0.70902800 0.70902800 0.50000000 1.0
Si Si13 1 0.29097200 0.29097200 0.50000000 1.0
|
[
[
-2.2695625970816414e-16,
3.706477,
3.7064770000000005
],
[
2.073044,
0,
1.2693733495458127e-16
],
[
-2.9858365527206086e-16,
4.8762411412,
6.716603340102
],
[
2.073044,
1.1697641411999997,
4.4028276598980005
],
[
-4.2639180336411614e-17,
0.6963506598980002,
2.5367128588
],
[
-4.112733390799168e-16,
6.716603340102,
4.8762411412
],
[
2.073044,
3.0101263401019995,
6.243189858799999
],
[
2.0730439999999994,
4.4028276598980005,
1.1697641412000004
],
[
-1.5532886414426756e-16,
2.5367128588,
0.6963506598980002
],
[
2.0730439999999994,
6.243189858799999,
3.010126340102
],
[
-9.488042610855619e-17,
1.5495149487119997,
5.863439051288
],
[
-3.590320933077721e-16,
5.863439051288,
1.5495149487120001
],
[
2.0730439999999994,
5.255991948712,
5.255991948712
],
[
2.0730440000000003,
2.156962051288,
2.156962051288
]
] |
[
[
4.146088,
0,
2.5387466990916254e-16
],
[
-4.539125194163285e-16,
7.412954,
4.539125194163285e-16
],
[
0,
0,
7.412954
]
] |
[
39,
39,
75,
75,
75,
75,
75,
75,
75,
75,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.464432
| 0
| 0
| 136
| 136
|
[
"Y",
"Re",
"Si"
] |
mp-1518103
|
mp-1518103
|
BaSrPrWO6
|
# generated using pymatgen
data_BaSrPrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08731619
_cell_length_b 6.10283759
_cell_length_c 8.57081349
_cell_angle_alpha 90.17786360
_cell_angle_beta 90.79803280
_cell_angle_gamma 90.15925964
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrPrWO6
_chemical_formula_sum 'Ba2 Sr2 Pr2 W2 O12'
_cell_volume 318.37119462
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50745111 0.52809908 0.24877874 1
Ba Ba1 1 0.49254889 0.47190092 0.75122126 1
Sr Sr2 1 0.99232229 0.03558077 0.25347088 1
Sr Sr3 1 0.00767771 0.96441923 0.74652912 1
Pr Pr4 1 0.00000000 0.50000000 -0.00000000 1
Pr Pr5 1 0.50000000 -0.00000000 0.50000000 1
W W6 1 0.50000000 -0.00000000 -0.00000000 1
W W7 1 0.00000000 0.50000000 0.50000000 1
O O8 1 0.23518371 0.19323367 0.95545439 1
O O9 1 0.26384295 0.69463690 0.52826849 1
O O10 1 0.76481629 0.80676633 0.04454561 1
O O11 1 0.73615705 0.30536310 0.47173151 1
O O12 1 0.29991511 0.73769530 0.95560319 1
O O13 1 0.18951703 0.22636177 0.54603539 1
O O14 1 0.70008489 0.26230470 0.04439681 1
O O15 1 0.81048297 0.77363823 0.45396461 1
O O16 1 0.41255389 0.99853670 0.22663562 1
O O17 1 0.06958562 0.46997068 0.27215608 1
O O18 1 0.58744611 0.00146330 0.77336438 1
O O19 1 0.93041438 0.53002932 0.72784392 1
|
# generated using pymatgen
data_BaSrPrWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08731619
_cell_length_b 6.10283759
_cell_length_c 8.57081349
_cell_angle_alpha 90.17786360
_cell_angle_beta 90.79803280
_cell_angle_gamma 90.15925964
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrPrWO6
_chemical_formula_sum 'Ba2 Sr2 Pr2 W2 O12'
_cell_volume 318.37119464
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50745111 0.52809908 0.24877874 1.0
Ba Ba1 1 0.49254889 0.47190092 0.75122126 1.0
Sr Sr2 1 0.99232229 0.03558077 0.25347088 1.0
Sr Sr3 1 0.00767771 0.96441923 0.74652912 1.0
Pr Pr4 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr5 1 0.50000000 0.00000000 0.50000000 1.0
W W6 1 0.50000000 0.00000000 0.00000000 1.0
W W7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.23518371 0.19323367 0.95545439 1.0
O O9 1 0.26384295 0.69463690 0.52826849 1.0
O O10 1 0.76481629 0.80676633 0.04454561 1.0
O O11 1 0.73615705 0.30536310 0.47173151 1.0
O O12 1 0.29991511 0.73769530 0.95560319 1.0
O O13 1 0.18951703 0.22636177 0.54603539 1.0
O O14 1 0.70008489 0.26230470 0.04439681 1.0
O O15 1 0.81048297 0.77363823 0.45396461 1.0
O O16 1 0.41255389 0.99853670 0.22663562 1.0
O O17 1 0.06958562 0.46997068 0.27215608 1.0
O O18 1 0.58744611 0.00146330 0.77336438 1.0
O O19 1 0.93041438 0.53002932 0.72784392 1.0
|
[
[
3.007108620181436,
3.2228745442974547,
6.406822285236761
],
[
3.096846108584186,
2.8799093202331454,
2.0981530221396354
],
[
0.04734513584128613,
0.21714174904357442,
6.398384990530358
],
[
6.056609592924336,
5.885642115487025,
2.1065903168460367
],
[
0.00861449569858399,
3.0513919322652994,
8.58028601074935
],
[
3.043362868684227,
0,
4.243015132938849
],
[
3.043362868684227,
0,
8.528421877938849
],
[
0.00861449569858399,
3.0513919322652994,
4.2948792657493495
],
[
4.658556217939728,
1.1792633233600305,
0.32060934407791747
],
[
4.492753956154492,
4.2392188650275555,
3.9938689463037345
],
[
1.4453985108258938,
4.923520541170568,
8.184365963298479
],
[
1.6112007726111315,
1.8635649995030437,
4.511106361072662
],
[
4.273934464283195,
4.50199497378006,
0.3351369919993545
],
[
4.937087538185803,
1.3814369575025864,
3.826419077204138
],
[
1.830020264482428,
1.6007888907505397,
8.169838315377042
],
[
1.16686719057982,
4.721346907028012,
4.678556230172258
],
[
3.5928271372680363,
6.093853660901631,
6.597473604805055
],
[
5.671274273966354,
2.868129482706473,
6.168234571280099
],
[
2.5111275914975852,
0.008930203628967626,
1.9075017025713414
],
[
0.4326804547992679,
3.234654381824126,
2.336740736096297
]
] |
[
[
6.086725737368454,
0,
-0.08478322412230305
],
[
0.01722899139716798,
6.1027838645306,
0.018945041498698523
],
[
0,
0,
8.57081349
]
] |
[
56,
56,
38,
38,
59,
59,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.041906
| 2.1063
| 0.041803
| 2
| 2
|
[
"Ba",
"O",
"Pr",
"Sr",
"W"
] |
mp-1188793
|
mp-1188793
|
NaCO3
|
# generated using pymatgen
data_NaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.45658600
_cell_length_b 3.66379000
_cell_length_c 8.35935866
_cell_angle_alpha 68.66540015
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCO3
_chemical_formula_sum 'Na4 C4 O12'
_cell_volume 269.77864684
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50348900 0.57216000 0.21363400 1
Na Na1 1 0.00348900 0.42784000 0.28636600 1
Na Na2 1 0.49651100 0.42784000 0.78636600 1
Na Na3 1 0.99651100 0.57216000 0.71363400 1
C C4 1 0.73513100 0.78347000 0.42786300 1
C C5 1 0.23513100 0.21653000 0.07213700 1
C C6 1 0.26486900 0.21653000 0.57213700 1
C C7 1 0.76486900 0.78347000 0.92786300 1
O O8 1 0.86959600 0.81161700 0.42761100 1
O O9 1 0.36959600 0.18838300 0.07238900 1
O O10 1 0.13040400 0.18838300 0.57238900 1
O O11 1 0.63040400 0.81161700 0.92761100 1
O O12 1 0.65711700 0.99670500 0.30193300 1
O O13 1 0.15711700 0.00329500 0.19806700 1
O O14 1 0.34288300 0.00329500 0.69806700 1
O O15 1 0.84288300 0.99670500 0.80193300 1
O O16 1 0.66732400 0.53144000 0.55280200 1
O O17 1 0.16732400 0.46856000 0.94719800 1
O O18 1 0.33267600 0.46856000 0.44719800 1
O O19 1 0.83267600 0.53144000 0.05280200 1
|
# generated using pymatgen
data_NaCO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.66379000
_cell_length_b 9.45658600
_cell_length_c 8.35935866
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.33459985
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaCO3
_chemical_formula_sum 'Na4 C4 O12'
_cell_volume 269.77864676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.57216000 0.49651100 0.78636600 1.0
Na Na1 1 0.42784000 0.99651100 0.71363400 1.0
Na Na2 1 0.42784000 0.50348900 0.21363400 1.0
Na Na3 1 0.57216000 0.00348900 0.28636600 1.0
C C4 1 0.78347000 0.26486900 0.57213700 1.0
C C5 1 0.21653000 0.76486900 0.92786300 1.0
C C6 1 0.21653000 0.73513100 0.42786300 1.0
C C7 1 0.78347000 0.23513100 0.07213700 1.0
O O8 1 0.81161700 0.13040400 0.57238900 1.0
O O9 1 0.18838300 0.63040400 0.92761100 1.0
O O10 1 0.18838300 0.86959600 0.42761100 1.0
O O11 1 0.81161700 0.36959600 0.07238900 1.0
O O12 1 0.99670500 0.34288300 0.69806700 1.0
O O13 1 0.00329500 0.84288300 0.80193300 1.0
O O14 1 0.00329500 0.65711700 0.30193300 1.0
O O15 1 0.99670500 0.15711700 0.19806700 1.0
O O16 1 0.53144000 0.33267600 0.44719800 1.0
O O17 1 0.46856000 0.83267600 0.05280200 1.0
O O18 1 0.46856000 0.66732400 0.55280200 1.0
O O19 1 0.53144000 0.16732400 0.94719800 1.0
|
[
[
2.7459884886529635,
1.663462422296625,
4.761287028553999
],
[
2.43842651076886,
2.2297905765158883,
0.0329940285540003
],
[
0.2952615101906839,
6.123043575328402,
4.695298971445999
],
[
0.6028234880747868,
5.556715421109137,
9.423591971446
],
[
0.5079178995552394,
3.3315578156618364,
6.9518295227659985
],
[
1.0127070998665844,
0.5616951831506767,
2.223536522766
],
[
2.533332099288408,
4.454948181963189,
2.5047564772340007
],
[
2.028542898977063,
7.22481081447435,
7.233049477234
],
[
0.6102762016855315,
3.3295956161504354,
8.223409359256
],
[
0.9103487977362927,
0.5636573826620781,
3.495116359255999
],
[
2.4309737971581167,
4.456910381474591,
1.2331766407440004
],
[
2.1309012011073545,
7.222848614962948,
5.961469640743999
],
[
0.9061815478508588,
2.351003115380917,
6.214083422561998
],
[
0.6144434515709646,
1.542249883431596,
1.4857904225620002
],
[
2.1350684509927884,
5.435502882244109,
3.2425025774379996
],
[
2.426806547272682,
6.244256114193429,
7.970795577438
],
[
-0.035496360539234426,
4.30439608849911,
6.310606795864
],
[
0.933581358804705,
7.375362907938429,
1.5823137958640003
],
[
3.076746359382881,
3.4821099091259167,
3.1459792041360006
],
[
2.1076686400389426,
0.41114308968659663,
7.874272204135998
]
] |
[
[
3.66379,
0,
2.2434243481240406e-16
],
[
-0.6225400011563529,
7.786505997625026,
4.783074067980618e-16
],
[
0,
0,
9.456586
]
] |
[
11,
11,
11,
11,
6,
6,
6,
6,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.777047
| 0.6706
| 0.014881
| 14
| 14
|
[
"C",
"Na",
"O"
] |
mp-1220049
|
mp-1220049
|
NiRuS4
|
# generated using pymatgen
data_NiRuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.65563900
_cell_length_b 5.59467500
_cell_length_c 5.67486292
_cell_angle_alpha 89.35739000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRuS4
_chemical_formula_sum 'Ni2 Ru2 S8'
_cell_volume 179.54966666
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.00000000 1
Ni Ni1 1 0.00000000 0.50000000 0.50000000 1
Ru Ru2 1 0.50000000 0.00000000 0.50000000 1
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1
S S4 1 0.11098100 0.88953600 0.38854300 1
S S5 1 0.61098100 0.11046400 0.11145700 1
S S6 1 0.89009000 0.60815300 0.89553400 1
S S7 1 0.39009000 0.39184700 0.60446600 1
S S8 1 0.88901900 0.11046400 0.61145700 1
S S9 1 0.38901900 0.88953600 0.88854300 1
S S10 1 0.10991000 0.39184700 0.10446600 1
S S11 1 0.60991000 0.60815300 0.39553400 1
|
# generated using pymatgen
data_NiRuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59467500
_cell_length_b 5.65563900
_cell_length_c 5.67486292
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.64261000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiRuS4
_chemical_formula_sum 'Ni2 Ru2 S8'
_cell_volume 179.54966667
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni1 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru2 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru3 1 0.00000000 0.00000000 0.00000000 1.0
S S4 1 0.88953600 0.88901900 0.61145700 1.0
S S5 1 0.11046400 0.38901900 0.88854300 1.0
S S6 1 0.60815300 0.10991000 0.10446600 1.0
S S7 1 0.39184700 0.60991000 0.39553400 1.0
S S8 1 0.11046400 0.11098100 0.38854300 1.0
S S9 1 0.88953600 0.61098100 0.11145700 1.0
S S10 1 0.39184700 0.89009000 0.89553400 1.0
S S11 1 0.60815300 0.39009000 0.60446600 1.0
|
[
[
2.797161561853068,
2.8278195,
5.643489590595013
],
[
2.7971615618530676,
5.655639,
2.806058130595013
],
[
-1.7315400496207342e-16,
2.8278195,
2.83743146
],
[
0,
0,
0
],
[
4.976351814169061,
0.627668471859,
3.4141192445832504
],
[
0.6179713095370745,
3.4554879718589997,
5.035428476606775
],
[
3.402204390651258,
5.03402771751,
0.5546706610054585
],
[
2.1921187330548784,
2.20620821751,
2.2200141401845683
],
[
0.6179713095370744,
5.027970528141,
2.197997016606775
],
[
4.976351814169061,
2.200151028141,
0.5766877845832513
],
[
2.1921187330548784,
0.6216112824900001,
5.057445600184568
],
[
3.4022043906512582,
3.4494307824899995,
3.3921021210054576
]
] |
[
[
5.594323123706136,
0,
-0.06274665880997397
],
[
-3.4630800992414685e-16,
5.655639,
3.4630800992414685e-16
],
[
0,
0,
5.67486292
]
] |
[
28,
28,
44,
44,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.70861
| 0
| 0.03002
| 14
| 14
|
[
"Ni",
"Ru",
"S"
] |
mp-1105006
|
mp-1105006
|
Dy3Ga8Ag3
|
# generated using pymatgen
data_Dy3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43159600
_cell_length_b 8.31032640
_cell_length_c 8.31032640
_cell_angle_alpha 69.30034268
_cell_angle_beta 74.53605770
_cell_angle_gamma 74.53605770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ga8Ag3
_chemical_formula_sum 'Dy3 Ga8 Ag3'
_cell_volume 270.84070162
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.50000000 1
Dy Dy1 1 0.79668400 0.20331600 0.20331600 1
Dy Dy2 1 0.20331600 0.79668400 0.79668400 1
Ga Ga3 1 0.64349500 0.07504600 0.63796400 1
Ga Ga4 1 0.35650500 0.92495400 0.36203600 1
Ga Ga5 1 0.64349500 0.63796400 0.07504600 1
Ga Ga6 1 0.35650500 0.36203600 0.92495400 1
Ga Ga7 1 0.84173900 0.79095400 0.52556800 1
Ga Ga8 1 0.15826100 0.20904600 0.47443200 1
Ga Ga9 1 0.84173900 0.52556800 0.79095400 1
Ga Ga10 1 0.15826100 0.47443200 0.20904600 1
Ag Ag11 1 0.50000000 0.00000000 0.00000000 1
Ag Ag12 1 0.00000000 0.80963200 0.19036800 1
Ag Ag13 1 0.00000000 0.19036800 0.80963200 1
|
# generated using pymatgen
data_Dy3Ga8Ag3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43159600
_cell_length_b 9.44991000
_cell_length_c 12.93469201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy3Ga8Ag3
_chemical_formula_sum 'Dy6 Ga16 Ag6'
_cell_volume 541.68140373
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.50000000 0.50000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.70331600 1.0
Dy Dy2 1 0.50000000 0.50000000 0.29668400 1.0
Dy Dy3 1 0.00000000 0.00000000 0.50000000 1.0
Dy Dy4 1 0.00000000 0.00000000 0.20331600 1.0
Dy Dy5 1 0.00000000 0.00000000 0.79668400 1.0
Ga Ga6 1 0.50000000 0.21854100 0.85650500 1.0
Ga Ga7 1 0.50000000 0.78145900 0.14349500 1.0
Ga Ga8 1 0.50000000 0.78145900 0.85650500 1.0
Ga Ga9 1 0.50000000 0.21854100 0.14349500 1.0
Ga Ga10 1 0.00000000 0.63269300 0.15826100 1.0
Ga Ga11 1 0.00000000 0.36730700 0.84173900 1.0
Ga Ga12 1 0.00000000 0.36730700 0.15826100 1.0
Ga Ga13 1 0.00000000 0.63269300 0.84173900 1.0
Ga Ga14 1 0.00000000 0.71854100 0.35650500 1.0
Ga Ga15 1 0.00000000 0.28145900 0.64349500 1.0
Ga Ga16 1 0.00000000 0.28145900 0.35650500 1.0
Ga Ga17 1 0.00000000 0.71854100 0.64349500 1.0
Ga Ga18 1 0.50000000 0.13269300 0.65826100 1.0
Ga Ga19 1 0.50000000 0.86730700 0.34173900 1.0
Ga Ga20 1 0.50000000 0.86730700 0.65826100 1.0
Ga Ga21 1 0.50000000 0.13269300 0.34173900 1.0
Ag Ag22 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag23 1 0.00000000 0.80963200 0.00000000 1.0
Ag Ag24 1 0.00000000 0.19036800 0.00000000 1.0
Ag Ag25 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag26 1 0.50000000 0.30963200 0.50000000 1.0
Ag Ag27 1 0.50000000 0.69036800 0.50000000 1.0
|
[
[
2.8787782723689332,
3.815218993367747,
6.214688015208961
],
[
3.7049761911155126,
1.5513901297111137,
3.2282174933866967
],
[
2.0525803536223535,
6.0790478570243796,
9.201158537031224
],
[
2.8600212444680624,
0.5726338491525519,
6.282489336413354
],
[
2.897535300269804,
7.057804137582942,
6.146886694004568
],
[
3.6967376189020222,
4.867944739769722,
3.2579975895777316
],
[
2.0608189258358447,
2.7624932469657715,
9.17137844084019
],
[
4.770873510154187,
6.035325447360386,
7.685628206491123
],
[
0.986683034583679,
1.5951125393751082,
4.743747823926799
],
[
4.376406089063495,
4.010314031812601,
9.111515754456757
],
[
1.3811504556743721,
3.620123954922894,
3.317860275961165
],
[
2.135582660899803,
0,
0.5908023995111356
],
[
1.2034298986099494,
6.177846768076631,
3.9602695498477236
],
[
0.2829613243283107,
1.4525912186588625,
7.287501681547927
]
] |
[
[
4.271165321799606,
0,
1.1816047990222711
],
[
1.48639122293826,
7.630437986735494,
2.937444831395651
],
[
0,
0,
8.3103264
]
] |
[
66,
66,
66,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] |
[
1,
1,
1
] | -0.453153
| 0
| 0
| 71
| 71
|
[
"Ag",
"Dy",
"Ga"
] |
mp-571324
|
mp-571324
|
CNCl
|
# generated using pymatgen
data_CNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.65954678
_cell_length_b 7.65954678
_cell_length_c 8.27558368
_cell_angle_alpha 65.75907212
_cell_angle_beta 65.75907212
_cell_angle_gamma 60.06696258
_symmetry_Int_Tables_number 1
_chemical_formula_structural CNCl
_chemical_formula_sum 'C6 N6 Cl6'
_cell_volume 370.42739337
_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
C C0 1 0.15672300 0.84327700 0.75000000 1
C C1 1 0.49567000 0.67792100 0.74089600 1
C C2 1 0.50433000 0.32207900 0.25910400 1
C C3 1 0.32207900 0.50433000 0.75910400 1
C C4 1 0.84327700 0.15672300 0.25000000 1
C C5 1 0.67792100 0.49567000 0.24089600 1
N N6 1 0.49533100 0.50466900 0.25000000 1
N N7 1 0.50466900 0.49533100 0.75000000 1
N N8 1 0.85770100 0.32767100 0.24070800 1
N N9 1 0.14229900 0.67232900 0.75929200 1
N N10 1 0.32767100 0.85770100 0.74070800 1
N N11 1 0.67232900 0.14229900 0.25929200 1
Cl Cl12 1 0.93347000 0.06653000 0.75000000 1
Cl Cl13 1 0.06653000 0.93347000 0.25000000 1
Cl Cl14 1 0.68072200 0.72271500 0.22953200 1
Cl Cl15 1 0.27728500 0.31927800 0.27046800 1
Cl Cl16 1 0.31927800 0.27728500 0.77046800 1
Cl Cl17 1 0.72271500 0.68072200 0.72953200 1
|
# generated using pymatgen
data_CNCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.26224600
_cell_length_b 7.66729800
_cell_length_c 8.27558368
_cell_angle_alpha 90.00000000
_cell_angle_beta 118.31057160
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CNCl
_chemical_formula_sum 'C12 N12 Cl12'
_cell_volume 740.85478619
_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
C C0 1 0.50000000 0.34327700 0.25000000 1.0
C C1 1 0.58679550 0.09112550 0.25910400 1.0
C C2 1 0.41320450 0.90887450 0.74089600 1.0
C C3 1 0.41320450 0.09112550 0.24089600 1.0
C C4 1 0.50000000 0.65672300 0.75000000 1.0
C C5 1 0.58679550 0.90887450 0.75910400 1.0
C C6 1 0.00000000 0.84327700 0.25000000 1.0
C C7 1 0.08679550 0.59112550 0.25910400 1.0
C C8 1 0.91320450 0.40887450 0.74089600 1.0
C C9 1 0.91320450 0.59112550 0.24089600 1.0
C C10 1 0.00000000 0.15672300 0.75000000 1.0
C C11 1 0.08679550 0.40887450 0.75910400 1.0
N N12 1 0.50000000 0.00466900 0.75000000 1.0
N N13 1 0.50000000 0.99533100 0.25000000 1.0
N N14 1 0.59268600 0.73498500 0.75929200 1.0
N N15 1 0.40731400 0.26501500 0.24070800 1.0
N N16 1 0.59268600 0.26501500 0.25929200 1.0
N N17 1 0.40731400 0.73498500 0.74070800 1.0
N N18 1 0.00000000 0.50466900 0.75000000 1.0
N N19 1 0.00000000 0.49533100 0.25000000 1.0
N N20 1 0.09268600 0.23498500 0.75929200 1.0
N N21 1 0.90731400 0.76501500 0.24070800 1.0
N N22 1 0.09268600 0.76501500 0.25929200 1.0
N N23 1 0.90731400 0.23498500 0.74070800 1.0
Cl Cl24 1 0.50000000 0.56653000 0.25000000 1.0
Cl Cl25 1 0.50000000 0.43347000 0.75000000 1.0
Cl Cl26 1 0.70171850 0.02099650 0.77046800 1.0
Cl Cl27 1 0.29828150 0.02099650 0.72953200 1.0
Cl Cl28 1 0.29828150 0.97900350 0.22953200 1.0
Cl Cl29 1 0.70171850 0.97900350 0.27046800 1.0
Cl Cl30 1 0.00000000 0.06653000 0.25000000 1.0
Cl Cl31 1 0.00000000 0.93347000 0.75000000 1.0
Cl Cl32 1 0.20171850 0.52099650 0.77046800 1.0
Cl Cl33 1 0.79828150 0.52099650 0.72953200 1.0
Cl Cl34 1 0.79828150 0.47900350 0.22953200 1.0
Cl Cl35 1 0.20171850 0.47900350 0.27046800 1.0
|
[
[
3.435154317773483,
5.404545338143164,
5.213710360485573
],
[
3.649260400990747,
3.232240829983198,
4.74313979076996
],
[
6.110489296867969,
3.1767390641004343,
9.822072770201183
],
[
5.34346511079174,
4.34478205877707,
5.684280930201183
],
[
6.324595380085233,
1.0044345559404688,
9.351502200485571
],
[
4.416284587066976,
2.064197835306562,
8.880931630769961
],
[
4.860224828217318,
3.234413474167292,
9.351502200485571
],
[
4.8995248696413976,
3.1745664199163404,
5.213710360485573
],
[
5.090628638101894,
0.9119914299482065,
8.84543838157844
],
[
4.669121059756823,
5.496988464135425,
5.719774179392703
],
[
2.8599367387653563,
4.3089430432093545,
4.7076465415784385
],
[
6.899812959093359,
2.1000368508742784,
9.857566019392703
],
[
6.704182940179681,
0.4263894323533846,
5.213710360485572
],
[
3.055566757679035,
5.982590461730249,
9.351502200485571
],
[
2.8227866068995024,
2.046246282623233,
8.252152343821633
],
[
6.760230745754529,
4.631865904152653,
10.45085205714951
],
[
6.936963090959214,
4.362733611460399,
6.31306021714951
],
[
2.9995189521041863,
1.7771139899309794,
4.114360503821633
]
] |
[
[
6.984182057329389,
0,
3.1448144404855713
],
[
2.775567640529327,
6.4089798940836324,
3.1448144404855713
],
[
0,
0,
8.27558368
]
] |
[
6,
6,
6,
6,
6,
6,
7,
7,
7,
7,
7,
7,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -0.294457
| 3.7938
| 0
| 15
| 15
|
[
"C",
"Cl",
"N"
] |
mp-1229053
|
mp-1229053
|
AgHgAsO4
|
# generated using pymatgen
data_AgHgAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25996707
_cell_length_b 6.91956149
_cell_length_c 6.34946456
_cell_angle_alpha 76.86458693
_cell_angle_beta 54.66695882
_cell_angle_gamma 48.46845425
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgAsO4
_chemical_formula_sum 'Ag2 Hg2 As2 O8'
_cell_volume 214.25628169
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.68681000 0.81319000 0.68681000 1
Ag Ag1 1 0.43681000 0.56319000 0.43681000 1
Hg Hg2 1 0.06067800 0.43932200 0.06067800 1
Hg Hg3 1 0.81067800 0.18932200 0.81067800 1
As As4 1 0.37902300 0.12097700 0.37902300 1
As As5 1 0.12902300 0.87097700 0.12902300 1
O O6 1 0.05275800 0.28586200 0.50090700 1
O O7 1 0.38735200 0.26399100 0.55747200 1
O O8 1 0.50090700 0.16047300 0.05275800 1
O O9 1 0.55747200 0.79118500 0.38735200 1
O O10 1 0.45881500 0.69252800 0.98600900 1
O O11 1 0.08952700 0.74909300 0.96413800 1
O O12 1 0.98600900 0.86264800 0.45881500 1
O O13 1 0.96413800 0.19724200 0.08952700 1
|
# generated using pymatgen
data_AgHgAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31964800
_cell_length_b 11.01475601
_cell_length_c 12.31192000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgAsO4
_chemical_formula_sum 'Ag8 Hg8 As8 O32'
_cell_volume 857.02512740
_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
Ag Ag0 1 0.00000000 0.68681000 0.00000000 1.0
Ag Ag1 1 0.25000000 0.93681000 0.25000000 1.0
Ag Ag2 1 0.00000000 0.18681000 0.50000000 1.0
Ag Ag3 1 0.25000000 0.43681000 0.75000000 1.0
Ag Ag4 1 0.50000000 0.18681000 0.00000000 1.0
Ag Ag5 1 0.75000000 0.43681000 0.25000000 1.0
Ag Ag6 1 0.50000000 0.68681000 0.50000000 1.0
Ag Ag7 1 0.75000000 0.93681000 0.75000000 1.0
Hg Hg8 1 0.50000000 0.56067800 0.00000000 1.0
Hg Hg9 1 0.75000000 0.81067800 0.25000000 1.0
Hg Hg10 1 0.50000000 0.06067800 0.50000000 1.0
Hg Hg11 1 0.75000000 0.31067800 0.75000000 1.0
Hg Hg12 1 0.00000000 0.06067800 0.00000000 1.0
Hg Hg13 1 0.25000000 0.31067800 0.25000000 1.0
Hg Hg14 1 0.00000000 0.56067800 0.50000000 1.0
Hg Hg15 1 0.25000000 0.81067800 0.75000000 1.0
As As16 1 0.50000000 0.87902300 0.00000000 1.0
As As17 1 0.25000000 0.62902300 0.25000000 1.0
As As18 1 0.50000000 0.37902300 0.50000000 1.0
As As19 1 0.25000000 0.12902300 0.75000000 1.0
As As20 1 0.00000000 0.37902300 0.00000000 1.0
As As21 1 0.75000000 0.12902300 0.25000000 1.0
As As22 1 0.00000000 0.87902300 0.50000000 1.0
As As23 1 0.75000000 0.62902300 0.75000000 1.0
O O24 1 0.35661550 0.77683250 0.91931000 1.0
O O25 1 0.33926850 0.97241200 0.07567150 1.0
O O26 1 0.64338450 0.77683250 0.08069000 1.0
O O27 1 0.66073150 0.97241200 0.92432850 1.0
O O28 1 0.91073150 0.72241200 0.82567150 1.0
O O29 1 0.39338450 0.52683250 0.16931000 1.0
O O30 1 0.08926850 0.72241200 0.17432850 1.0
O O31 1 0.60661550 0.52683250 0.83069000 1.0
O O32 1 0.35661550 0.27683250 0.41931000 1.0
O O33 1 0.33926850 0.47241200 0.57567150 1.0
O O34 1 0.64338450 0.27683250 0.58069000 1.0
O O35 1 0.66073150 0.47241200 0.42432850 1.0
O O36 1 0.91073150 0.22241200 0.32567150 1.0
O O37 1 0.39338450 0.02683250 0.66931000 1.0
O O38 1 0.08926850 0.22241200 0.67432850 1.0
O O39 1 0.60661550 0.02683250 0.33069000 1.0
O O40 1 0.85661550 0.27683250 0.91931000 1.0
O O41 1 0.83926850 0.47241200 0.07567150 1.0
O O42 1 0.14338450 0.27683250 0.08069000 1.0
O O43 1 0.16073150 0.47241200 0.92432850 1.0
O O44 1 0.41073150 0.22241200 0.82567150 1.0
O O45 1 0.89338450 0.02683250 0.16931000 1.0
O O46 1 0.58926850 0.22241200 0.17432850 1.0
O O47 1 0.10661550 0.02683250 0.83069000 1.0
O O48 1 0.85661550 0.77683250 0.41931000 1.0
O O49 1 0.83926850 0.97241200 0.57567150 1.0
O O50 1 0.14338450 0.77683250 0.58069000 1.0
O O51 1 0.16073150 0.97241200 0.42432850 1.0
O O52 1 0.41073150 0.72241200 0.32567150 1.0
O O53 1 0.89338450 0.52683250 0.66931000 1.0
O O54 1 0.58926850 0.72241200 0.67432850 1.0
O O55 1 0.10661550 0.52683250 0.33069000 1.0
|
[
[
2.811124687757839,
3.4497114333462324,
4.902717229819875
],
[
2.811124689199064,
0.6960224319842551,
1.4429364833040368
],
[
5.622249376594049,
4.839024637825388,
6.345653713027872
],
[
5.622249378035274,
2.085335636463411,
2.8858729665120344
],
[
5.622249378429277,
1.3325321372710721,
6.3456537135136175
],
[
2.8111246874247025,
4.086221138633051,
8.362497976628998
],
[
5.974733491539818,
2.4581355608457978,
7.643260909943362
],
[
1.329116619814647,
0.30387508867829766,
3.094782578670484
],
[
5.2697652641405,
2.4581355608457978,
5.048046516772018
],
[
4.293132758993967,
0.30387508867829827,
6.710651881840835
],
[
2.3328961557745638,
3.057564090040276,
7.069798427060054
],
[
7.1735713474591565,
5.211824562207776,
4.798837741248527
],
[
3.2893532201515967,
3.057564090040276,
2.735636032688338
],
[
4.07092740533871,
5.211824562207776,
7.892469684703931
]
] |
[
[
5.622249379126698,
0,
2.885872966800911
],
[
2.8111246866808974,
5.507378002723956,
1.4429364826375326
],
[
0,
0,
6.919561493794598
]
] |
[
47,
47,
80,
80,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.135166
| 0
| 0.003723
| 43
| 43
|
[
"Ag",
"As",
"Hg",
"O"
] |
mp-11923
|
mp-11923
|
Rb2TaCuS4
|
# generated using pymatgen
data_Rb2TaCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.99435844
_cell_length_b 12.48279445
_cell_length_c 7.46811421
_cell_angle_alpha 85.15391598
_cell_angle_beta 62.72271190
_cell_angle_gamma 32.12337211
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaCuS4
_chemical_formula_sum 'Rb4 Ta2 Cu2 S8'
_cell_volume 472.46751423
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82248800 0.82248800 0.17751200 1
Rb Rb1 1 0.17751200 0.17751200 0.82248800 1
Rb Rb2 1 0.42751200 0.42751200 0.07248800 1
Rb Rb3 1 0.07248800 0.07248800 0.42751200 1
Ta Ta4 1 0.00000000 0.00000000 0.00000000 1
Ta Ta5 1 0.25000000 0.25000000 0.25000000 1
Cu Cu6 1 0.50000000 0.50000000 0.50000000 1
Cu Cu7 1 0.75000000 0.75000000 0.75000000 1
S S8 1 0.53383900 0.85922900 0.15715800 1
S S9 1 0.44977400 0.15715800 0.85922900 1
S S10 1 0.80022600 0.09284200 0.39077100 1
S S11 1 0.71616100 0.39077100 0.09284200 1
S S12 1 0.39077100 0.71616100 0.80022600 1
S S13 1 0.09284200 0.80022600 0.71616100 1
S S14 1 0.15715800 0.44977400 0.53383900 1
S S15 1 0.85922900 0.53383900 0.44977400 1
|
# generated using pymatgen
data_Rb2TaCuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61263200
_cell_length_b 13.84157800
_cell_length_c 24.32650799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2TaCuS4
_chemical_formula_sum 'Rb16 Ta8 Cu8 S32'
_cell_volume 1889.87005488
_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
Rb Rb0 1 0.00000000 0.00000000 0.17751200 1.0
Rb Rb1 1 0.50000000 0.00000000 0.32248800 1.0
Rb Rb2 1 0.25000000 0.25000000 0.07248800 1.0
Rb Rb3 1 0.25000000 0.25000000 0.42751200 1.0
Rb Rb4 1 0.00000000 0.50000000 0.67751200 1.0
Rb Rb5 1 0.50000000 0.50000000 0.82248800 1.0
Rb Rb6 1 0.25000000 0.75000000 0.57248800 1.0
Rb Rb7 1 0.25000000 0.75000000 0.92751200 1.0
Rb Rb8 1 0.50000000 0.00000000 0.67751200 1.0
Rb Rb9 1 0.00000000 0.00000000 0.82248800 1.0
Rb Rb10 1 0.75000000 0.25000000 0.57248800 1.0
Rb Rb11 1 0.75000000 0.25000000 0.92751200 1.0
Rb Rb12 1 0.50000000 0.50000000 0.17751200 1.0
Rb Rb13 1 0.00000000 0.50000000 0.32248800 1.0
Rb Rb14 1 0.75000000 0.75000000 0.07248800 1.0
Rb Rb15 1 0.75000000 0.75000000 0.42751200 1.0
Ta Ta16 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta17 1 0.25000000 0.25000000 0.25000000 1.0
Ta Ta18 1 0.00000000 0.50000000 0.50000000 1.0
Ta Ta19 1 0.25000000 0.75000000 0.75000000 1.0
Ta Ta20 1 0.50000000 0.00000000 0.50000000 1.0
Ta Ta21 1 0.75000000 0.25000000 0.75000000 1.0
Ta Ta22 1 0.50000000 0.50000000 0.00000000 1.0
Ta Ta23 1 0.75000000 0.75000000 0.25000000 1.0
Cu Cu24 1 0.50000000 0.00000000 0.00000000 1.0
Cu Cu25 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu26 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu27 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu28 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu29 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu30 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu31 1 0.25000000 0.75000000 0.25000000 1.0
S S32 1 0.49180650 0.34549850 0.30346600 1.0
S S33 1 0.49180650 0.15450150 0.19653400 1.0
S S34 1 0.75819350 0.09549850 0.05346600 1.0
S S35 1 0.75819350 0.40450150 0.44653400 1.0
S S36 1 0.74180650 0.09549850 0.44653400 1.0
S S37 1 0.74180650 0.40450150 0.05346600 1.0
S S38 1 0.00819350 0.34549850 0.19653400 1.0
S S39 1 0.00819350 0.15450150 0.30346600 1.0
S S40 1 0.49180650 0.84549850 0.80346600 1.0
S S41 1 0.49180650 0.65450150 0.69653400 1.0
S S42 1 0.75819350 0.59549850 0.55346600 1.0
S S43 1 0.75819350 0.90450150 0.94653400 1.0
S S44 1 0.74180650 0.59549850 0.94653400 1.0
S S45 1 0.74180650 0.90450150 0.55346600 1.0
S S46 1 0.00819350 0.84549850 0.69653400 1.0
S S47 1 0.00819350 0.65450150 0.80346600 1.0
S S48 1 0.99180650 0.34549850 0.80346600 1.0
S S49 1 0.99180650 0.15450150 0.69653400 1.0
S S50 1 0.25819350 0.09549850 0.55346600 1.0
S S51 1 0.25819350 0.40450150 0.94653400 1.0
S S52 1 0.24180650 0.09549850 0.94653400 1.0
S S53 1 0.24180650 0.40450150 0.55346600 1.0
S S54 1 0.50819350 0.34549850 0.69653400 1.0
S S55 1 0.50819350 0.15450150 0.80346600 1.0
S S56 1 0.99180650 0.84549850 0.30346600 1.0
S S57 1 0.99180650 0.65450150 0.19653400 1.0
S S58 1 0.25819350 0.59549850 0.05346600 1.0
S S59 1 0.25819350 0.90450150 0.44653400 1.0
S S60 1 0.24180650 0.59549850 0.44653400 1.0
S S61 1 0.24180650 0.90450150 0.05346600 1.0
S S62 1 0.50819350 0.84549850 0.19653400 1.0
S S63 1 0.50819350 0.65450150 0.30346600 1.0
|
[
[
4.4981516686869005,
0,
5.469508880693862
],
[
0.9708055303079796,
0,
8.2750878857013
],
[
6.4397627283005425,
3.4603944991512736,
3.2954929776744732
],
[
4.498151667684585,
3.4603944991512736,
11.710906105117395
],
[
0,
0,
0
],
[
5.468957197992563,
3.4603944991512736,
7.503199541395935
],
[
2.7344785994974394,
0,
0.6309011584862015
],
[
2.734478598495124,
3.4603944991512736,
6.872298382909735
],
[
3.8541245338352264,
2.138544562842483,
8.465434192933335
],
[
4.43893106427239,
4.782244435460066,
5.9307408859405655
],
[
3.7645047312129822,
5.5989390619937565,
2.2033598133658803
],
[
1.6148326641573372,
1.3218499363087906,
11.520559797885364
],
[
7.173409663533272,
5.5989390619937565,
12.80303926907021
],
[
3.8541245340717856,
1.321849936308792,
2.224036968289888
],
[
1.6148326639207788,
2.138544562842483,
5.279162573106048
],
[
6.49898333094698,
4.782244435460066,
9.075658196631395
]
] |
[
[
5.468957198994879,
0,
1.2618023169724004
],
[
2.7344785974928087,
6.920788998302547,
0.6309011579105082
],
[
0,
0,
12.48279444942276
]
] |
[
37,
37,
37,
37,
73,
73,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.35008
| 2.3516
| 0
| 70
| 70
|
[
"Cu",
"Rb",
"S",
"Ta"
] |
mp-776093
|
mp-776093
|
CsAsO3
|
# generated using pymatgen
data_CsAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46077000
_cell_length_b 5.93704700
_cell_length_c 12.59463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsO3
_chemical_formula_sum 'Cs4 As4 O12'
_cell_volume 408.32868395
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08476700 0.60160100 1
Cs Cs1 1 0.25000000 0.08476700 0.89839900 1
Cs Cs2 1 0.25000000 0.91523300 0.39839900 1
Cs Cs3 1 0.75000000 0.91523300 0.10160100 1
As As4 1 0.25000000 0.43954900 0.16831400 1
As As5 1 0.75000000 0.43954900 0.33168600 1
As As6 1 0.25000000 0.56045100 0.66831400 1
As As7 1 0.75000000 0.56045100 0.83168600 1
O O8 1 0.25000000 0.15806400 0.16111900 1
O O9 1 0.75000000 0.15806400 0.33888100 1
O O10 1 0.25000000 0.39408900 0.56166500 1
O O11 1 0.75000000 0.39408900 0.93833500 1
O O12 1 0.50000000 0.45269200 0.75000000 1
O O13 1 0.00000000 0.45269200 0.75000000 1
O O14 1 0.50000000 0.54730800 0.25000000 1
O O15 1 0.00000000 0.54730800 0.25000000 1
O O16 1 0.25000000 0.60591100 0.06166500 1
O O17 1 0.75000000 0.60591100 0.43833500 1
O O18 1 0.25000000 0.84193600 0.66111900 1
O O19 1 0.75000000 0.84193600 0.83888100 1
|
# generated using pymatgen
data_CsAsO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46077000
_cell_length_b 5.93704700
_cell_length_c 12.59463300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsO3
_chemical_formula_sum 'Cs4 As4 O12'
_cell_volume 408.32868395
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.08476700 0.60160100 1.0
Cs Cs1 1 0.25000000 0.08476700 0.89839900 1.0
Cs Cs2 1 0.25000000 0.91523300 0.39839900 1.0
Cs Cs3 1 0.75000000 0.91523300 0.10160100 1.0
As As4 1 0.25000000 0.43954900 0.16831400 1.0
As As5 1 0.75000000 0.43954900 0.33168600 1.0
As As6 1 0.25000000 0.56045100 0.66831400 1.0
As As7 1 0.75000000 0.56045100 0.83168600 1.0
O O8 1 0.25000000 0.15806400 0.16111900 1.0
O O9 1 0.75000000 0.15806400 0.33888100 1.0
O O10 1 0.25000000 0.39408900 0.56166500 1.0
O O11 1 0.75000000 0.39408900 0.93833500 1.0
O O12 1 0.50000000 0.45269200 0.75000000 1.0
O O13 1 0.00000000 0.45269200 0.75000000 1.0
O O14 1 0.50000000 0.54730800 0.25000000 1.0
O O15 1 0.00000000 0.54730800 0.25000000 1.0
O O16 1 0.25000000 0.60591100 0.06166500 1.0
O O17 1 0.75000000 0.60591100 0.43833500 1.0
O O18 1 0.25000000 0.84193600 0.66111900 1.0
O O19 1 0.75000000 0.84193600 0.83888100 1.0
|
[
[
4.0955775,
0.503265663049,
7.576943807433001
],
[
1.3651925,
0.503265663049,
11.315005692566999
],
[
1.3651924999999998,
5.433781336950999,
5.017689192567
],
[
4.0955775,
5.433781336950999,
1.2796273074330005
],
[
1.3651924999999998,
2.609623071803,
2.119853058762
],
[
4.0955775,
2.609623071803,
4.177463441238
],
[
1.3651924999999998,
3.327423928197,
8.417169558762
],
[
4.0955775,
3.327423928197,
10.474779941238001
],
[
1.3651925,
0.938433397008,
2.029234674327
],
[
4.0955775,
0.938433397008,
4.268081825673
],
[
1.3651924999999998,
2.339724915183,
7.073964543944999
],
[
4.0955775,
2.339724915183,
11.817984956055001
],
[
2.730385,
2.687653680524,
9.44597475
],
[
-1.6457132385351597e-16,
2.687653680524,
9.44597475
],
[
2.730385,
3.249393319476,
3.1486582500000004
],
[
-1.9896795639335383e-16,
3.249393319476,
3.14865825
],
[
1.3651924999999998,
3.5973220848169998,
0.7766480439450003
],
[
4.0955775,
3.5973220848169998,
5.520668456055001
],
[
1.3651924999999998,
4.998613602992,
8.326551174327001
],
[
4.0955775,
4.998613602992,
10.565398325673
]
] |
[
[
5.46077,
0,
3.343757250689946e-16
],
[
-3.635392802468698e-16,
5.937047,
3.635392802468698e-16
],
[
0,
0,
12.594633
]
] |
[
55,
55,
55,
55,
33,
33,
33,
33,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.893372
| 2.6314
| 0
| 57
| 57
|
[
"As",
"Cs",
"O"
] |
mp-1187611
|
mp-1187611
|
TmLuAg2
|
# generated using pymatgen
data_TmLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05379965
_cell_length_b 5.05379965
_cell_length_c 5.05379965
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLuAg2
_chemical_formula_sum 'Tm1 Lu1 Ag2'
_cell_volume 91.27231458
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_TmLuAg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.14715201
_cell_length_b 7.14715201
_cell_length_c 7.14715201
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmLuAg2
_chemical_formula_sum 'Tm4 Lu4 Ag8'
_cell_volume 365.08925932
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm1 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm2 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm3 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu4 1 0.00000000 0.50000000 0.00000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu6 1 0.50000000 0.50000000 0.50000000 1.0
Lu Lu7 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag8 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag9 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag10 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag11 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag12 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag13 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.9178125883579358,
2.0632050674593683,
5.05379965
],
[
1.4589062941789677,
1.0316025337296835,
2.526899824999999
],
[
4.376718882536904,
3.094807601189053,
7.580699474999999
]
] |
[
[
4.376718882536905,
0,
2.5268998249999997
],
[
1.458906294178967,
4.126410134918737,
2.526899825
],
[
0,
0,
5.05379965
]
] |
[
69,
71,
47,
47
] |
[
1,
1,
1
] | -0.347806
| 0
| 0
| 225
| 225
|
[
"Ag",
"Lu",
"Tm"
] |
mp-20365
|
mp-20365
|
NpGe3
|
# generated using pymatgen
data_NpGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22886000
_cell_length_b 4.22886000
_cell_length_c 4.22886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpGe3
_chemical_formula_sum 'Np1 Ge3'
_cell_volume 75.62578977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.50000000 0.00000000 0.50000000 1
Ge Ge2 1 0.00000000 0.50000000 0.50000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_NpGe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22886000
_cell_length_b 4.22886000
_cell_length_c 4.22886000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NpGe3
_chemical_formula_sum 'Np1 Ge3'
_cell_volume 75.62578977
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ge Ge1 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge2 1 0.00000000 0.50000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.11443,
0,
2.11443
],
[
-1.294714965760569e-16,
2.11443,
2.11443
],
[
2.11443,
2.11443,
2.589429931521138e-16
]
] |
[
[
4.22886,
0,
2.589429931521138e-16
],
[
-2.589429931521138e-16,
4.22886,
2.589429931521138e-16
],
[
0,
0,
4.22886
]
] |
[
93,
32,
32,
32
] |
[
1,
1,
1
] | -0.207502
| 0
| 0
| 221
| 221
|
[
"Ge",
"Np"
] |
mp-1068869
|
mp-1068869
|
ThSi3Ir
|
# generated using pymatgen
data_ThSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73413730
_cell_length_b 5.73413730
_cell_length_c 5.73413730
_cell_angle_alpha 136.10069413
_cell_angle_beta 136.10069413
_cell_angle_gamma 63.82469890
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi3Ir
_chemical_formula_sum 'Th1 Si3 Ir1'
_cell_volume 89.44550459
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.99926100 0.99926100 0.00000000 1
Si Si1 1 0.40989600 0.40989600 0.00000000 1
Si Si2 1 0.26498100 0.76498100 0.50000000 1
Si Si3 1 0.76498100 0.26498100 0.50000000 1
Ir Ir4 1 0.65488200 0.65488200 0.00000000 1
|
# generated using pymatgen
data_ThSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28674600
_cell_length_b 4.28674600
_cell_length_c 9.73493399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSi3Ir
_chemical_formula_sum 'Th2 Si6 Ir2'
_cell_volume 178.89100872
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.50000000 0.50000000 0.49926100 1.0
Th Th1 1 0.00000000 0.00000000 0.99926100 1.0
Si Si2 1 0.00000000 0.00000000 0.40989600 1.0
Si Si3 1 0.00000000 0.50000000 0.26498100 1.0
Si Si4 1 0.50000000 0.00000000 0.26498100 1.0
Si Si5 1 0.50000000 0.50000000 0.90989600 1.0
Si Si6 1 0.50000000 0.00000000 0.76498100 1.0
Si Si7 1 0.00000000 0.50000000 0.76498100 1.0
Ir Ir8 1 0.50000000 0.50000000 0.15488200 1.0
Ir Ir9 1 0.00000000 0.00000000 0.65488200 1.0
|
[
[
3.3277959790195086,
3.9203222264456743,
2.5233302690855135
],
[
1.3650590392461834,
1.6081127946864495,
3.387206071985073
],
[
0.5595777440302024,
3.00118989644211,
1.3885151325485274
],
[
2.8704604563427654,
1.0395791528797795,
1.388515132672626
],
[
2.1809253901956085,
2.569247133931172,
-0.32247120217584796
]
] |
[
[
3.9760112317982164,
0,
-1.6023501246106224
],
[
-0.6457541928269078,
3.923221487124661,
-1.6023501248588201
],
[
0,
0,
5.7341373
]
] |
[
90,
14,
14,
14,
77
] |
[
1,
1,
1
] | -0.836301
| 0
| 0
| 107
| 107
|
[
"Ir",
"Si",
"Th"
] |
mp-554201
|
mp-554201
|
MoF3
|
# generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19948900
_cell_length_b 4.19948900
_cell_length_c 4.19948900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoF3
_chemical_formula_sum 'Mo1 F3'
_cell_volume 74.06096117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.00000000 0.50000000 0.00000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_MoF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19948900
_cell_length_b 4.19948900
_cell_length_c 4.19948900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MoF3
_chemical_formula_sum 'Mo1 F3'
_cell_volume 74.06096117
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.00000000 0.00000000 0.00000000 1.0
F F1 1 0.00000000 0.50000000 0.00000000 1.0
F F2 1 0.50000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2857226904761298e-16,
2.0997445,
1.2857226904761298e-16
],
[
2.0997445,
0,
1.2857226904761298e-16
],
[
0,
0,
2.0997445
]
] |
[
[
4.199489,
0,
2.5714453809522597e-16
],
[
-2.5714453809522597e-16,
4.199489,
2.5714453809522597e-16
],
[
0,
0,
4.199489
]
] |
[
42,
9,
9,
9
] |
[
1,
1,
1
] | -2.750936
| 3.3002
| 0.015473
| 221
| 221
|
[
"Mo",
"F"
] |
mp-1207197
|
mp-1207197
|
Tb2CI
|
# generated using pymatgen
data_Tb2CI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77520797
_cell_length_b 3.77520797
_cell_length_c 14.85253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999951
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CI
_chemical_formula_sum 'Tb4 C2 I2'
_cell_volume 183.32133463
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.58591400 1
Tb Tb1 1 0.66666700 0.33333300 0.41408600 1
Tb Tb2 1 0.66666700 0.33333300 0.08591400 1
Tb Tb3 1 0.33333300 0.66666700 0.91408600 1
C C4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.00000000 0.00000000 0.50000000 1
I I6 1 0.33333300 0.66666700 0.25000000 1
I I7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Tb2CI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77520797
_cell_length_b 3.77520797
_cell_length_c 14.85253600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2CI
_chemical_formula_sum 'Tb4 C2 I2'
_cell_volume 183.32133354
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.58591400 1.0
Tb Tb1 1 0.66666667 0.33333333 0.41408600 1.0
Tb Tb2 1 0.66666667 0.33333333 0.08591400 1.0
Tb Tb3 1 0.33333333 0.66666667 0.91408600 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.50000000 1.0
I I6 1 0.33333333 0.66666667 0.25000000 1.0
I I7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
1.8876039989802513,
1.0898086661726594,
6.150227222096
],
[
1.4387024900975695e-16,
2.179617332345319,
8.702308777904001
],
[
1.4387024900975695e-16,
2.179617332345319,
13.576495222096
],
[
1.8876039989802513,
1.0898086661726594,
1.2760407779040015
],
[
0,
0,
0
],
[
0,
0,
7.426268
],
[
1.8876039989802513,
1.0898086661726594,
11.139402
],
[
1.4387024900975695e-16,
2.179617332345319,
3.7131340000000006
]
] |
[
[
3.7752079979605018,
0,
1.0694293879578488e-15
],
[
-1.887603998980251,
3.269425998517979,
2.3116481782880385e-16
],
[
0,
0,
14.852536
]
] |
[
65,
65,
65,
65,
6,
6,
53,
53
] |
[
1,
1,
1
] | -0.86336
| 0
| 0
| 194
| 194
|
[
"C",
"I",
"Tb"
] |
mp-622508
|
mp-622508
|
GdSi2Rh3
|
# generated using pymatgen
data_GdSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55268948
_cell_length_b 5.55268948
_cell_length_c 3.67504300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999382
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi2Rh3
_chemical_formula_sum 'Gd1 Si2 Rh3'
_cell_volume 98.12956158
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1
Si Si1 1 0.66666700 0.33333300 0.00000000 1
Si Si2 1 0.33333300 0.66666700 0.00000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_GdSi2Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.55268948
_cell_length_b 5.55268948
_cell_length_c 3.67504300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi2Rh3
_chemical_formula_sum 'Gd1 Si2 Rh3'
_cell_volume 98.12955543
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00000000 1.0
Si Si1 1 0.66666667 0.33333333 0.00000000 1.0
Si Si2 1 0.33333333 0.66666667 0.00000000 1.0
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh4 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh5 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
6.136902673108379e-16,
1.6029234828222874,
2.77634456710652
],
[
3.6750430000000014,
3.2058469656445747,
-3.457869614633807e-7
],
[
1.837521500000001,
2.404385224233431,
1.3881721106597793
],
[
1.8375215000000018,
4.808770448466862,
-5.186804421519753e-7
],
[
1.8375215000000005,
2.404385224233431,
4.16451685065978
]
] |
[
[
3.675043,
0,
2.2503148233394435e-16
],
[
1.8410708019325136e-15,
4.808770448466862,
-2.7763452586804425
],
[
0,
0,
5.552689480000001
]
] |
[
64,
14,
14,
45,
45,
45
] |
[
1,
1,
1
] | -1.019237
| 0
| 0
| 191
| 191
|
[
"Gd",
"Rh",
"Si"
] |
mp-1216580
|
mp-1216580
|
U2Sb4Pd
|
# generated using pymatgen
data_U2Sb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37072000
_cell_length_b 4.37072000
_cell_length_c 9.27830100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Sb4Pd
_chemical_formula_sum 'U2 Sb4 Pd1'
_cell_volume 177.24517767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.76252300 1
U U1 1 0.00000000 0.50000000 0.23747700 1
Sb Sb2 1 0.50000000 0.00000000 0.16608700 1
Sb Sb3 1 0.00000000 0.50000000 0.83391300 1
Sb Sb4 1 0.50000000 0.50000000 0.50000000 1
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1
Pd Pd6 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_U2Sb4Pd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.37072000
_cell_length_b 4.37072000
_cell_length_c 9.27830100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2Sb4Pd
_chemical_formula_sum 'U2 Sb4 Pd1'
_cell_volume 177.24517767
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.50000000 0.00000000 0.76252300 1.0
U U1 1 0.00000000 0.50000000 0.23747700 1.0
Sb Sb2 1 0.50000000 0.00000000 0.16608700 1.0
Sb Sb3 1 0.00000000 0.50000000 0.83391300 1.0
Sb Sb4 1 0.50000000 0.50000000 0.50000000 1.0
Sb Sb5 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd6 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.18536,
0,
7.0749179134230005
],
[
-1.33814706449233e-16,
2.18536,
2.2033830865770003
],
[
2.18536,
0,
1.5410051781870004
],
[
-1.33814706449233e-16,
2.18536,
7.737295821813001
],
[
2.18536,
2.18536,
4.6391505
],
[
0,
0,
4.6391505
],
[
2.18536,
2.18536,
2.67629412898466e-16
]
] |
[
[
4.37072,
0,
2.67629412898466e-16
],
[
-2.67629412898466e-16,
4.37072,
2.67629412898466e-16
],
[
0,
0,
9.278301
]
] |
[
92,
92,
51,
51,
51,
51,
46
] |
[
1,
1,
1
] | -0.479121
| 0
| 0
| 115
| 115
|
[
"Pd",
"Sb",
"U"
] |
mp-1183895
|
mp-1183895
|
Eu2GaHg
|
# generated using pymatgen
data_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.43207915
_cell_length_b 5.43207915
_cell_length_c 5.43207915
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2GaHg
_chemical_formula_sum 'Eu2 Ga1 Hg1'
_cell_volume 113.34001591
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga2 1 0.50000000 0.50000000 0.50000000 1
Hg Hg3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Eu2GaHg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.68212001
_cell_length_b 7.68212001
_cell_length_c 7.68212001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu2GaHg
_chemical_formula_sum 'Eu8 Ga4 Hg4'
_cell_volume 453.36006465
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga8 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga10 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga11 1 0.50000000 0.00000000 0.00000000 1.0
Hg Hg12 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg13 1 0.00000000 0.50000000 0.50000000 1.0
Hg Hg14 1 0.50000000 0.00000000 0.50000000 1.0
Hg Hg15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
4.7043185392677795,
3.3264555399778413,
8.148118725
],
[
1.5681061797559248,
1.1088185133259478,
2.716039574999999
],
[
3.1362123595118527,
2.2176370266518948,
5.432079149999999
],
[
0,
0,
0
]
] |
[
[
4.7043185392677795,
0,
2.716039575
],
[
1.5681061797559266,
4.435274053303788,
2.716039575
],
[
0,
0,
5.432079149999999
]
] |
[
63,
63,
31,
80
] |
[
1,
1,
1
] | -0.48801
| 0
| 0.019571
| 225
| 225
|
[
"Eu",
"Ga",
"Hg"
] |
mp-1025553
|
mp-1025553
|
EuSi2Ni
|
# generated using pymatgen
data_EuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55806152
_cell_length_b 8.55806152
_cell_length_c 4.03478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.80679597
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi2Ni
_chemical_formula_sum 'Eu2 Si4 Ni2'
_cell_volume 139.61223640
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60701900 0.39298100 0.25000000 1
Eu Eu1 1 0.39298100 0.60701900 0.75000000 1
Si Si2 1 0.95858400 0.04141600 0.25000000 1
Si Si3 1 0.04141600 0.95858400 0.75000000 1
Si Si4 1 0.25051200 0.74948800 0.25000000 1
Si Si5 1 0.74948800 0.25051200 0.75000000 1
Ni Ni6 1 0.81943900 0.18056100 0.25000000 1
Ni Ni7 1 0.18056100 0.81943900 0.75000000 1
|
# generated using pymatgen
data_EuSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16876000
_cell_length_b 16.60069601
_cell_length_c 4.03478400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuSi2Ni
_chemical_formula_sum 'Eu4 Si8 Ni4'
_cell_volume 279.22447309
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39298100 0.75000000 1.0
Eu Eu1 1 0.50000000 0.10701900 0.25000000 1.0
Eu Eu2 1 0.50000000 0.89298100 0.75000000 1.0
Eu Eu3 1 0.00000000 0.60701900 0.25000000 1.0
Si Si4 1 0.00000000 0.04141600 0.75000000 1.0
Si Si5 1 0.50000000 0.45858400 0.25000000 1.0
Si Si6 1 0.50000000 0.24948800 0.75000000 1.0
Si Si7 1 0.00000000 0.25051200 0.25000000 1.0
Si Si8 1 0.50000000 0.54141600 0.75000000 1.0
Si Si9 1 0.00000000 0.95858400 0.25000000 1.0
Si Si10 1 0.00000000 0.74948800 0.75000000 1.0
Si Si11 1 0.50000000 0.75051200 0.25000000 1.0
Ni Ni12 1 0.00000000 0.18056100 0.75000000 1.0
Ni Ni13 1 0.50000000 0.31943900 0.25000000 1.0
Ni Ni14 1 0.50000000 0.68056100 0.75000000 1.0
Ni Ni15 1 0.00000000 0.81943900 0.25000000 1.0
|
[
[
3.0260880000000006,
1.5889101663269838,
6.327304676303827
],
[
1.0086960000000005,
2.454313720647154,
1.2154241123976783
],
[
3.026088,
0.16745416050292092,
0.6668303314251829
],
[
1.0086960000000007,
3.8757697264712165,
6.875898457276323
],
[
3.0260880000000006,
3.0303477846004725,
3.5092876068880736
],
[
1.0086960000000003,
1.0128761023736645,
4.033441181813432
],
[
3.026088,
0.7300485482559368,
2.907174798929453
],
[
1.0086960000000005,
3.3131753387182,
4.635553989772052
]
] |
[
[
4.034784,
0,
2.470592655425477e-16
],
[
6.501999910356719e-16,
4.043223886974138,
-1.0153327312984957
],
[
0,
0,
8.55806152
]
] |
[
63,
63,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.650477
| 0
| 0
| 63
| 63
|
[
"Eu",
"Ni",
"Si"
] |
mp-973865
|
mp-973865
|
PaAl3
|
# generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30680000
_cell_length_b 4.30680000
_cell_length_c 4.30680000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAl3
_chemical_formula_sum 'Pa1 Al3'
_cell_volume 79.88479281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.00000000 0.50000000 0.50000000 1
Al Al2 1 0.50000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_PaAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.30680000
_cell_length_b 4.30680000
_cell_length_c 4.30680000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PaAl3
_chemical_formula_sum 'Pa1 Al3'
_cell_volume 79.88479281
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-1.3185772086419552e-16,
2.1534,
2.1534
],
[
2.1534,
0,
2.1534
],
[
2.1534,
2.1534,
2.6371544172839104e-16
]
] |
[
[
4.3068,
0,
2.6371544172839104e-16
],
[
-2.6371544172839104e-16,
4.3068,
2.6371544172839104e-16
],
[
0,
0,
4.3068
]
] |
[
91,
13,
13,
13
] |
[
1,
1,
1
] | -0.250247
| 0
| 0.014738
| 221
| 221
|
[
"Pa",
"Al"
] |
mp-22270
|
mp-22270
|
CoP
|
# generated using pymatgen
data_CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26905800
_cell_length_b 5.07220900
_cell_length_c 5.55512900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP
_chemical_formula_sum 'Co4 P4'
_cell_volume 92.11151274
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50124600 0.69644500 1
Co Co1 1 0.75000000 0.49875400 0.30355500 1
Co Co2 1 0.25000000 0.00124600 0.80355500 1
Co Co3 1 0.75000000 0.99875400 0.19644500 1
P P4 1 0.25000000 0.69102000 0.08175900 1
P P5 1 0.75000000 0.30898000 0.91824100 1
P P6 1 0.25000000 0.19102000 0.41824100 1
P P7 1 0.75000000 0.80898000 0.58175900 1
|
# generated using pymatgen
data_CoP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26905800
_cell_length_b 5.07220900
_cell_length_c 5.55512900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CoP
_chemical_formula_sum 'Co4 P4'
_cell_volume 92.11151274
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50124600 0.30355500 1.0
Co Co1 1 0.75000000 0.49875400 0.69644500 1.0
Co Co2 1 0.25000000 0.00124600 0.19644500 1.0
Co Co3 1 0.75000000 0.99875400 0.80355500 1.0
P P4 1 0.25000000 0.69102000 0.91824100 1.0
P P5 1 0.75000000 0.30898000 0.08175900 1.0
P P6 1 0.25000000 0.19102000 0.58175900 1.0
P P7 1 0.75000000 0.80898000 0.41824100 1.0
|
[
[
0.8172644999999998,
2.542424472414,
3.8688418164050002
],
[
2.4517935,
2.529784527586,
1.6862871835950004
],
[
0.8172645,
0.006319972413999999,
4.463851683595
],
[
2.4517934999999995,
5.0658890275860005,
1.0912773164050005
],
[
0.8172644999999997,
3.50499786318,
0.4541817919110003
],
[
2.4517935,
1.56721113682,
5.100947208089
],
[
0.8172644999999998,
0.96889336318,
2.323382708089
],
[
2.4517934999999995,
4.103315636820001,
3.2317462919110005
]
] |
[
[
3.269058,
0,
2.001720707963524e-16
],
[
-3.1058322582281986e-16,
5.072209,
3.1058322582281986e-16
],
[
0,
0,
5.555129
]
] |
[
27,
27,
27,
27,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.583611
| 0
| 0
| 62
| 62
|
[
"Co",
"P"
] |
mp-867356
|
mp-867356
|
TcRu3
|
# generated using pymatgen
data_TcRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47541296
_cell_length_b 5.47541296
_cell_length_c 4.33006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001163
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcRu3
_chemical_formula_sum 'Tc2 Ru6'
_cell_volume 112.42400616
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.33333300 0.66666700 0.75000000 1
Tc Tc1 1 0.66666700 0.33333300 0.25000000 1
Ru Ru2 1 0.16726300 0.33452700 0.25000000 1
Ru Ru3 1 0.66547300 0.83273700 0.25000000 1
Ru Ru4 1 0.16726300 0.83273700 0.25000000 1
Ru Ru5 1 0.83273700 0.66547300 0.75000000 1
Ru Ru6 1 0.33452700 0.16726300 0.75000000 1
Ru Ru7 1 0.83273700 0.16726300 0.75000000 1
|
# generated using pymatgen
data_TcRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47541296
_cell_length_b 5.47541296
_cell_length_c 4.33006800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcRu3
_chemical_formula_sum 'Tc2 Ru6'
_cell_volume 112.42401922
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.33333333 0.66666667 0.75000000 1.0
Tc Tc1 1 0.66666667 0.33333333 0.25000000 1.0
Ru Ru2 1 0.16726350 0.33452700 0.25000000 1.0
Ru Ru3 1 0.66547300 0.83273650 0.25000000 1.0
Ru Ru4 1 0.16726350 0.83273650 0.25000000 1.0
Ru Ru5 1 0.83273650 0.66547300 0.75000000 1.0
Ru Ru6 1 0.33452700 0.16726350 0.75000000 1.0
Ru Ru7 1 0.83273650 0.16726350 0.75000000 1.0
|
[
[
1.0825170000000015,
3.1612307759105898,
6.416723263573785e-7
],
[
3.247551,
1.5806153879552949,
2.737706800836164
],
[
3.247551000000001,
3.948710748959185,
-1.3639492061778877
],
[
3.247551,
1.5862755716595627,
0.0000030596915572835048
],
[
3.247551000000001,
3.948710748959185,
1.3639562846237114
],
[
1.0825170000000002,
0.7931354149067001,
4.101656648686377
],
[
1.082517000000001,
3.1555705922063213,
2.7377043828169323
],
[
1.0825170000000006,
0.7931354149066996,
1.373751157884778
]
] |
[
[
4.330068,
0,
2.6514019581451907e-16
],
[
1.8154483798103754e-15,
4.741846163865884,
-2.73770551749151
],
[
0,
0,
5.47541296
]
] |
[
43,
43,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.067235
| 0
| 0
| 194
| 194
|
[
"Tc",
"Ru"
] |
mp-1184737
|
mp-1184737
|
Ho2ReC2
|
# generated using pymatgen
data_Ho2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09909500
_cell_length_b 6.55956700
_cell_length_c 9.81676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2ReC2
_chemical_formula_sum 'Ho8 Re4 C8'
_cell_volume 328.34970171
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.46733700 0.78364300 1
Ho Ho1 1 0.75000000 0.03266300 0.28364300 1
Ho Ho2 1 0.25000000 0.96733700 0.71635700 1
Ho Ho3 1 0.75000000 0.53266300 0.21635700 1
Ho Ho4 1 0.25000000 0.82084600 0.05640700 1
Ho Ho5 1 0.75000000 0.67915400 0.55640700 1
Ho Ho6 1 0.25000000 0.32084600 0.44359300 1
Ho Ho7 1 0.75000000 0.17915400 0.94359300 1
Re Re8 1 0.25000000 0.28013900 0.13293700 1
Re Re9 1 0.75000000 0.21986100 0.63293700 1
Re Re10 1 0.25000000 0.78013900 0.36706300 1
Re Re11 1 0.75000000 0.71986100 0.86706300 1
C C12 1 0.25000000 0.17572700 0.94854600 1
C C13 1 0.75000000 0.82427300 0.05145400 1
C C14 1 0.25000000 0.67572700 0.55145400 1
C C15 1 0.75000000 0.32427300 0.44854600 1
C C16 1 0.25000000 0.04696300 0.25905100 1
C C17 1 0.75000000 0.45303700 0.75905100 1
C C18 1 0.25000000 0.54696300 0.24094900 1
C C19 1 0.75000000 0.95303700 0.74094900 1
|
# generated using pymatgen
data_Ho2ReC2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09909500
_cell_length_b 6.55956700
_cell_length_c 9.81676400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2ReC2
_chemical_formula_sum 'Ho8 Re4 C8'
_cell_volume 328.34970171
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.25000000 0.96733700 0.28364300 1.0
Ho Ho1 1 0.75000000 0.53266300 0.78364300 1.0
Ho Ho2 1 0.25000000 0.46733700 0.21635700 1.0
Ho Ho3 1 0.75000000 0.03266300 0.71635700 1.0
Ho Ho4 1 0.25000000 0.32084600 0.55640700 1.0
Ho Ho5 1 0.75000000 0.17915400 0.05640700 1.0
Ho Ho6 1 0.25000000 0.82084600 0.94359300 1.0
Ho Ho7 1 0.75000000 0.67915400 0.44359300 1.0
Re Re8 1 0.25000000 0.78013900 0.63293700 1.0
Re Re9 1 0.75000000 0.71986100 0.13293700 1.0
Re Re10 1 0.25000000 0.28013900 0.86706300 1.0
Re Re11 1 0.75000000 0.21986100 0.36706300 1.0
C C12 1 0.25000000 0.67572700 0.44854600 1.0
C C13 1 0.75000000 0.32427300 0.55145400 1.0
C C14 1 0.25000000 0.17572700 0.05145400 1.0
C C15 1 0.75000000 0.82427300 0.94854600 1.0
C C16 1 0.25000000 0.54696300 0.75905100 1.0
C C17 1 0.75000000 0.95303700 0.25905100 1.0
C C18 1 0.25000000 0.04696300 0.74094900 1.0
C C19 1 0.75000000 0.45303700 0.24094900 1.0
|
[
[
1.2747737499999998,
3.0655283630790002,
7.692838391252
],
[
3.82432125,
0.21425513692099998,
2.7844563912519997
],
[
1.2747737499999996,
6.345311863079,
7.032307608748
],
[
3.82432125,
3.494038636921,
2.1239256087480003
],
[
1.2747737499999998,
5.384394333682,
0.5537342069480004
],
[
3.8243212499999997,
4.454956166318,
5.462116206948
],
[
1.2747737499999998,
2.1046108336820004,
4.354647793052
],
[
3.82432125,
1.1751726663180002,
9.263029793052
],
[
1.2747737499999998,
1.8375905398130004,
1.305011155868
],
[
3.82432125,
1.442192960187,
6.213393155867999
],
[
1.2747737499999998,
5.117374039813001,
3.603370844132
],
[
3.8243212499999997,
4.721976460187,
8.511752844132
],
[
1.27477375,
1.152693030209,
9.311652225144
],
[
3.8243212499999997,
5.406873969791,
0.5051117748560006
],
[
1.2747737499999998,
4.432476530209,
5.413493774856
],
[
3.82432125,
2.127090469791,
4.403270225144
],
[
1.27477375,
0.308056945021,
2.5430425309639997
],
[
3.82432125,
2.9717265549790004,
7.451424530964
],
[
1.2747737499999998,
3.587840445021,
2.365339469036
],
[
3.8243212499999997,
6.251510054979001,
7.2737214690359995
]
] |
[
[
5.099095,
0,
3.1222951851491367e-16
],
[
-4.0165763651713033e-16,
6.559567,
4.0165763651713033e-16
],
[
0,
0,
9.816764
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
75,
75,
75,
75,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.435504
| 0
| 0
| 62
| 62
|
[
"C",
"Ho",
"Re"
] |
mp-1094660
|
mp-1094660
|
MgGa3
|
# generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49300522
_cell_length_b 5.49300522
_cell_length_c 5.49300522
_cell_angle_alpha 146.00301693
_cell_angle_beta 121.63791482
_cell_angle_gamma 69.29132778
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg1 Ga3'
_cell_volume 77.74249465
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16439200 0.50000000 0.66439200 1
Ga Ga1 1 0.66168700 0.00000000 0.66168700 1
Ga Ga2 1 0.75130700 0.74767900 0.00362700 1
Ga Ga3 1 0.25594800 0.25232100 0.00362700 1
|
# generated using pymatgen
data_MgGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.21172200
_cell_length_b 5.35645800
_cell_length_c 9.03801000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgGa3
_chemical_formula_sum 'Mg2 Ga6'
_cell_volume 155.48498950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16439200 0.00000000 1.0
Mg Mg1 1 0.00000000 0.66439200 0.50000000 1.0
Ga Ga2 1 0.00000000 0.66168700 0.00000000 1.0
Ga Ga3 1 0.00000000 0.00362750 0.25232050 1.0
Ga Ga4 1 0.50000000 0.50362750 0.24767950 1.0
Ga Ga5 1 0.50000000 0.16168700 0.50000000 1.0
Ga Ga6 1 0.50000000 0.50362750 0.75232050 1.0
Ga Ga7 1 0.00000000 0.00362750 0.74767950 1.0
|
[
[
0.8685661986743002,
3.8504659963149814,
2.8412195569527596
],
[
2.801305000189942,
1.558939960617072,
3.6705134320746033
],
[
0.5764248161557282,
1.145972680995828,
1.8855836615408175
],
[
1.7023870253317956,
3.428577664993818,
0.07577620537870841
]
] |
[
[
3.071409745835396,
0,
-0.9389357738744136
],
[
-0.7983871315777227,
4.607981249958092,
-2.611652564492003
],
[
0,
0,
5.49300522
]
] |
[
12,
31,
31,
31
] |
[
1,
1,
1
] | -0.049037
| 0
| 0.059727
| 44
| 44
|
[
"Ga",
"Mg"
] |
mp-975793
|
mp-975793
|
PrTmTl2
|
# generated using pymatgen
data_PrTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44527659
_cell_length_b 5.44527659
_cell_length_c 5.44527659
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTmTl2
_chemical_formula_sum 'Pr1 Tm1 Tl2'
_cell_volume 114.16811607
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.50000000 0.50000000 0.50000000 1
Tm Tm1 1 0.00000000 0.00000000 0.00000000 1
Tl Tl2 1 0.75000000 0.75000000 0.75000000 1
Tl Tl3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_PrTmTl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.70078400
_cell_length_b 7.70078400
_cell_length_c 7.70078400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrTmTl2
_chemical_formula_sum 'Pr4 Tm4 Tl8'
_cell_volume 456.67246507
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Pr Pr1 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr3 1 0.50000000 0.00000000 0.00000000 1.0
Tm Tm4 1 0.00000000 0.00000000 0.00000000 1.0
Tm Tm5 1 0.00000000 0.50000000 0.50000000 1.0
Tm Tm6 1 0.50000000 0.00000000 0.50000000 1.0
Tm Tm7 1 0.50000000 0.50000000 0.00000000 1.0
Tl Tl8 1 0.75000000 0.25000000 0.25000000 1.0
Tl Tl9 1 0.75000000 0.25000000 0.75000000 1.0
Tl Tl10 1 0.75000000 0.75000000 0.75000000 1.0
Tl Tl11 1 0.75000000 0.75000000 0.25000000 1.0
Tl Tl12 1 0.25000000 0.25000000 0.75000000 1.0
Tl Tl13 1 0.25000000 0.25000000 0.25000000 1.0
Tl Tl14 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.143831905048467,
2.2230248589703927,
5.445276589999999
],
[
0,
0,
0
],
[
1.5719159525242314,
1.1115124294851966,
2.722638294999999
],
[
4.7157478575727,
3.3345372884555897,
8.167914884999998
]
] |
[
[
4.715747857572701,
0,
2.7226382949999994
],
[
1.5719159525242326,
4.446049717940786,
2.722638295
],
[
0,
0,
5.445276589999999
]
] |
[
59,
69,
81,
81
] |
[
1,
1,
1
] | -0.335733
| 0
| 0.0105
| 225
| 225
|
[
"Pr",
"Tm",
"Tl"
] |
mp-27508
|
mp-27508
|
Li6Br3N
|
# generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39551496
_cell_length_b 6.39551496
_cell_length_c 6.39551496
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Br3N
_chemical_formula_sum 'Li6 Br3 N1'
_cell_volume 184.97437150
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71245300 0.71245300 0.28754700 1
Li Li1 1 0.71245300 0.28754700 0.71245300 1
Li Li2 1 0.28754700 0.71245300 0.28754700 1
Li Li3 1 0.71245300 0.28754700 0.28754700 1
Li Li4 1 0.28754700 0.28754700 0.71245300 1
Li Li5 1 0.28754700 0.71245300 0.71245300 1
Br Br6 1 0.25000000 0.25000000 0.25000000 1
Br Br7 1 0.75000000 0.75000000 0.75000000 1
Br Br8 1 0.00000000 0.00000000 0.00000000 1
N N9 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li6Br3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.04462399
_cell_length_b 9.04462399
_cell_length_c 9.04462399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li6Br3N
_chemical_formula_sum 'Li24 Br12 N4'
_cell_volume 739.89748472
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71245300 0.00000000 0.00000000 1.0
Li Li1 1 0.00000000 0.50000000 0.21245300 1.0
Li Li2 1 0.00000000 0.50000000 0.78754700 1.0
Li Li3 1 0.00000000 0.28754700 0.00000000 1.0
Li Li4 1 0.78754700 0.50000000 0.00000000 1.0
Li Li5 1 0.00000000 0.71245300 0.00000000 1.0
Li Li6 1 0.71245300 0.50000000 0.50000000 1.0
Li Li7 1 0.00000000 0.00000000 0.71245300 1.0
Li Li8 1 0.00000000 0.00000000 0.28754700 1.0
Li Li9 1 0.00000000 0.78754700 0.50000000 1.0
Li Li10 1 0.78754700 0.00000000 0.50000000 1.0
Li Li11 1 0.00000000 0.21245300 0.50000000 1.0
Li Li12 1 0.21245300 0.00000000 0.50000000 1.0
Li Li13 1 0.50000000 0.50000000 0.71245300 1.0
Li Li14 1 0.50000000 0.50000000 0.28754700 1.0
Li Li15 1 0.50000000 0.28754700 0.50000000 1.0
Li Li16 1 0.28754700 0.50000000 0.50000000 1.0
Li Li17 1 0.50000000 0.71245300 0.50000000 1.0
Li Li18 1 0.21245300 0.50000000 0.00000000 1.0
Li Li19 1 0.50000000 0.00000000 0.21245300 1.0
Li Li20 1 0.50000000 0.00000000 0.78754700 1.0
Li Li21 1 0.50000000 0.78754700 0.00000000 1.0
Li Li22 1 0.28754700 0.00000000 0.00000000 1.0
Li Li23 1 0.50000000 0.21245300 0.00000000 1.0
Br Br24 1 0.75000000 0.25000000 0.75000000 1.0
Br Br25 1 0.75000000 0.25000000 0.25000000 1.0
Br Br26 1 0.00000000 0.00000000 0.00000000 1.0
Br Br27 1 0.75000000 0.75000000 0.25000000 1.0
Br Br28 1 0.75000000 0.75000000 0.75000000 1.0
Br Br29 1 0.00000000 0.50000000 0.50000000 1.0
Br Br30 1 0.25000000 0.25000000 0.25000000 1.0
Br Br31 1 0.25000000 0.25000000 0.75000000 1.0
Br Br32 1 0.50000000 0.00000000 0.50000000 1.0
Br Br33 1 0.25000000 0.75000000 0.75000000 1.0
Br Br34 1 0.25000000 0.75000000 0.25000000 1.0
Br Br35 1 0.50000000 0.50000000 0.00000000 1.0
N N36 1 0.00000000 0.50000000 0.00000000 1.0
N N37 1 0.00000000 0.00000000 0.50000000 1.0
N N38 1 0.50000000 0.50000000 0.50000000 1.0
N N39 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.2613974138465744,
3.7203697898482764,
6.395514960000002
],
[
4.476924848804427,
1.501546308263846,
5.036768620203122
],
[
2.90797971872013,
3.720369789848275,
7.754261299796881
],
[
2.9079797187201306,
3.720369789848276,
5.036768620203122
],
[
2.1235071536779833,
1.501546308263846,
6.39551496
],
[
4.476924848804427,
1.5015463082638456,
7.754261299796881
],
[
5.538678425643417,
3.916437073584091,
9.593272440000002
],
[
1.846226141881139,
1.3054790245280303,
3.1977574800000013
],
[
0,
0,
0
],
[
3.692452283762278,
2.6109580490560607,
6.395514960000002
]
] |
[
[
5.538678425643418,
0,
3.1977574800000013
],
[
1.8462261418811379,
5.221916098112121,
3.1977574800000017
],
[
0,
0,
6.395514959999999
]
] |
[
3,
3,
3,
3,
3,
3,
35,
35,
35,
7
] |
[
1,
1,
1
] | -1.234221
| 2.1401
| 0.069528
| 225
| 225
|
[
"Br",
"Li",
"N"
] |
mp-1219176
|
mp-1219176
|
Sm2AsSe
|
# generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19413700
_cell_length_b 4.19413700
_cell_length_c 5.92702500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AsSe
_chemical_formula_sum 'Sm2 As1 Se1'
_cell_volume 104.26102350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1
Sm Sm1 1 0.50000000 0.50000000 0.00000000 1
As As2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sm2AsSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.19413700
_cell_length_b 4.19413700
_cell_length_c 5.92702500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2AsSe
_chemical_formula_sum 'Sm2 As1 Se1'
_cell_volume 104.26102350
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.50000000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.00000000 1.0
As As2 1 0.00000000 0.00000000 0.00000000 1.0
Se Se3 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
2.9635125
],
[
2.0970685,
2.0970685,
2.568168226117741e-16
],
[
0,
0,
0
],
[
2.0970685,
2.0970685,
2.9635125000000007
]
] |
[
[
4.194137,
0,
2.568168226117741e-16
],
[
-2.568168226117741e-16,
4.194137,
2.568168226117741e-16
],
[
0,
0,
5.927025
]
] |
[
62,
62,
33,
34
] |
[
1,
1,
1
] | -1.839695
| 0
| 0.012234
| 123
| 123
|
[
"As",
"Se",
"Sm"
] |
mp-15293
|
mp-15293
|
TmTiGe
|
# generated using pymatgen
data_TmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02628000
_cell_length_b 4.02628000
_cell_length_c 7.57948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTiGe
_chemical_formula_sum 'Tm2 Ti2 Ge2'
_cell_volume 122.87055424
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.34197900 1
Tm Tm1 1 0.50000000 0.00000000 0.65802100 1
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1
Ge Ge4 1 0.50000000 0.00000000 0.24936800 1
Ge Ge5 1 0.00000000 0.50000000 0.75063200 1
|
# generated using pymatgen
data_TmTiGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02628000
_cell_length_b 4.02628000
_cell_length_c 7.57948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmTiGe
_chemical_formula_sum 'Tm2 Ti2 Ge2'
_cell_volume 122.87055424
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm Tm0 1 0.00000000 0.50000000 0.34197900 1.0
Tm Tm1 1 0.50000000 0.00000000 0.65802100 1.0
Ti Ti2 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti3 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge4 1 0.50000000 0.00000000 0.24936800 1.0
Ge Ge5 1 0.00000000 0.50000000 0.75063200 1.0
|
[
[
-1.2326927286177512e-16,
2.01314,
2.592025726752
],
[
2.01314,
0,
4.987462273247999
],
[
2.01314,
2.01314,
2.4653854572355025e-16
],
[
0,
0,
0
],
[
2.01314,
0,
1.8900817635840002
],
[
-1.2326927286177512e-16,
2.01314,
5.689406236416
]
] |
[
[
4.02628,
0,
2.4653854572355025e-16
],
[
-2.4653854572355025e-16,
4.02628,
2.4653854572355025e-16
],
[
0,
0,
7.579488
]
] |
[
69,
69,
22,
22,
32,
32
] |
[
1,
1,
1
] | -0.698043
| 0
| 0
| 129
| 129
|
[
"Ge",
"Ti",
"Tm"
] |
mp-1517013
|
mp-1517013
|
NaLi(WO3)4
|
# generated using pymatgen
data_NaLi(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40623995
_cell_length_b 5.40623995
_cell_length_c 7.71885830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.82677951
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi(WO3)4
_chemical_formula_sum 'Na1 Li1 W4 O12'
_cell_volume 225.57890608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98537654 0.01462346 0.00000000 1
Li Li1 1 0.51528876 0.48471124 0.50000000 1
W W2 1 0.49751333 -0.00008160 0.25094424 1
W W3 1 0.49751333 -0.00008160 0.74905576 1
W W4 1 0.00008160 0.50248667 0.74905576 1
W W5 1 0.00008160 0.50248667 0.25094424 1
O O6 1 0.20440484 0.20523782 0.24741508 1
O O7 1 0.79476218 0.79559516 0.24741508 1
O O8 1 0.79476218 0.79559516 0.75258492 1
O O9 1 0.20440484 0.20523782 0.75258492 1
O O10 1 0.30345460 0.69654540 0.30156656 1
O O11 1 0.71122023 0.28877977 0.21176273 1
O O12 1 0.71122023 0.28877977 0.78823727 1
O O13 1 0.30345460 0.69654540 0.69843344 1
O O14 1 0.46122990 0.95413136 0.00000000 1
O O15 1 0.52809185 0.06612925 0.50000000 1
O O16 1 0.04586864 0.53877010 0.00000000 1
O O17 1 0.93387075 0.47190815 0.50000000 1
|
# generated using pymatgen
data_NaLi(WO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.59021640
_cell_length_b 7.70054132
_cell_length_c 7.71885830
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi(WO3)4
_chemical_formula_sum 'Na2 Li2 W8 O24'
_cell_volume 451.15781203
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48537654 0.00000000 1.0
Na Na1 1 0.00000000 0.98537654 0.00000000 1.0
Li Li2 1 0.50000000 0.01528876 0.50000000 1.0
Li Li3 1 0.00000000 0.51528876 0.50000000 1.0
W W4 1 0.74871586 0.74879746 0.74905576 1.0
W W5 1 0.74871586 0.74879746 0.25094424 1.0
W W6 1 0.25128414 0.74879746 0.25094424 1.0
W W7 1 0.25128414 0.74879746 0.74905576 1.0
W W8 1 0.24871586 0.24879746 0.74905576 1.0
W W9 1 0.24871586 0.24879746 0.25094424 1.0
W W10 1 0.75128414 0.24879746 0.25094424 1.0
W W11 1 0.75128414 0.24879746 0.74905576 1.0
O O12 1 0.20482133 0.99958351 0.75258492 1.0
O O13 1 0.79517867 0.99958351 0.75258492 1.0
O O14 1 0.79517867 0.99958351 0.24741508 1.0
O O15 1 0.20482133 0.99958351 0.24741508 1.0
O O16 1 0.50000000 0.80345460 0.69843344 1.0
O O17 1 0.50000000 0.21122023 0.78823727 1.0
O O18 1 0.50000000 0.21122023 0.21176273 1.0
O O19 1 0.50000000 0.80345460 0.30156656 1.0
O O20 1 0.70768063 0.75354927 0.00000000 1.0
O O21 1 0.29711055 0.23098130 0.50000000 1.0
O O22 1 0.29231937 0.75354927 0.00000000 1.0
O O23 1 0.70288945 0.23098130 0.50000000 1.0
O O24 1 0.70482133 0.49958351 0.75258492 1.0
O O25 1 0.29517867 0.49958351 0.75258492 1.0
O O26 1 0.29517867 0.49958351 0.24741508 1.0
O O27 1 0.70482133 0.49958351 0.24741508 1.0
O O28 1 0.00000000 0.30345460 0.69843344 1.0
O O29 1 0.00000000 0.71122023 0.78823727 1.0
O O30 1 0.00000000 0.71122023 0.21176273 1.0
O O31 1 0.00000000 0.30345460 0.30156656 1.0
O O32 1 0.20768063 0.25354927 0.00000000 1.0
O O33 1 0.79711055 0.73098130 0.50000000 1.0
O O34 1 0.79231937 0.25354927 0.00000000 1.0
O O35 1 0.20288945 0.73098130 0.50000000 1.0
|
[
[
0.002189233651659619,
5.326627398099448,
3.3103672250950237e-16
],
[
2.5802678676889594,
2.7854846503131596,
3.8594291499999995
],
[
5.366988050450953,
2.6893964154024728,
5.781855270238808
],
[
5.366988050450953,
2.6893964154024728,
1.937003029761192
],
[
2.71655714412385,
0.00044110325143819474,
1.9370030297611924
],
[
2.71655714412385,
0.00044110325143819474,
5.781855270238808
],
[
1.0936193888388392,
1.10494656291303,
5.809096356196836
],
[
4.239179362894087,
4.2962277171336405,
5.809096356196837
],
[
4.239179362894087,
4.2962277171336405,
1.9097619438031637
],
[
1.0936193888388392,
1.10494656291303,
1.909761943803164
],
[
3.7420192364551057,
1.6403775824004383,
5.391108755341552
],
[
1.5057308173054755,
3.8446269110492426,
6.084291793908841
],
[
1.5057308173054755,
3.8446269110492426,
1.6345665060911585
],
[
3.7420192364551057,
1.6403775824004383,
2.327749544658448
],
[
5.1222827766948305,
2.4932599087072527,
4.685365526773196e-16
],
[
0.31631442875635324,
2.854694020747667,
3.85942915
],
[
2.9091422502652695,
0.24795105690009656,
1.9353689234168513e-16
],
[
2.478397932547747,
5.048203728529684,
3.8594291500000004
]
] |
[
[
5.406239950000001,
0,
3.3103672250950237e-16
],
[
-0.07800946834756935,
5.4056771009582265,
3.310367225095023e-16
],
[
0,
0,
7.7188583
]
] |
[
11,
3,
74,
74,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.171421
| 0
| 0.044635
| 38
| 38
|
[
"Li",
"Na",
"O",
"W"
] |
mp-2885
|
mp-2885
|
Ga(MoS2)4
|
# generated using pymatgen
data_Ga(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.95221165
_cell_length_b 6.95221165
_cell_length_c 6.95221165
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(MoS2)4
_chemical_formula_sum 'Ga1 Mo4 S8'
_cell_volume 237.60411455
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.50000000 1
Mo Mo1 1 0.10352600 0.10352600 0.68942100 1
Mo Mo2 1 0.10352600 0.10352600 0.10352600 1
Mo Mo3 1 0.10352600 0.68942100 0.10352600 1
Mo Mo4 1 0.68942100 0.10352600 0.10352600 1
S S5 1 0.90642400 0.36452500 0.36452500 1
S S6 1 0.36452500 0.36452500 0.90642400 1
S S7 1 0.36452500 0.36452500 0.36452500 1
S S8 1 0.36452500 0.90642400 0.36452500 1
S S9 1 0.40064700 0.86645100 0.86645100 1
S S10 1 0.86645100 0.40064700 0.86645100 1
S S11 1 0.86645100 0.86645100 0.86645100 1
S S12 1 0.86645100 0.86645100 0.40064700 1
|
# generated using pymatgen
data_Ga(MoS2)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.83191200
_cell_length_b 9.83191200
_cell_length_c 9.83191200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ga(MoS2)4
_chemical_formula_sum 'Ga4 Mo16 S32'
_cell_volume 950.41645932
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.50000000 1.0
Ga Ga1 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga2 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Mo Mo4 1 0.60352633 0.10352633 0.39647367 1.0
Mo Mo5 1 0.60352633 0.39647367 0.10352633 1.0
Mo Mo6 1 0.89647367 0.39647367 0.39647367 1.0
Mo Mo7 1 0.89647367 0.10352633 0.10352633 1.0
Mo Mo8 1 0.60352633 0.60352633 0.89647367 1.0
Mo Mo9 1 0.60352633 0.89647367 0.60352633 1.0
Mo Mo10 1 0.89647367 0.89647367 0.89647367 1.0
Mo Mo11 1 0.89647367 0.60352633 0.60352633 1.0
Mo Mo12 1 0.10352633 0.10352633 0.89647367 1.0
Mo Mo13 1 0.10352633 0.39647367 0.60352633 1.0
Mo Mo14 1 0.39647367 0.39647367 0.89647367 1.0
Mo Mo15 1 0.39647367 0.10352633 0.60352633 1.0
Mo Mo16 1 0.10352633 0.60352633 0.39647367 1.0
Mo Mo17 1 0.10352633 0.89647367 0.10352633 1.0
Mo Mo18 1 0.39647367 0.89647367 0.39647367 1.0
Mo Mo19 1 0.39647367 0.60352633 0.10352633 1.0
S S20 1 0.63547467 0.86452533 0.86452533 1.0
S S21 1 0.86452533 0.86452533 0.63547467 1.0
S S22 1 0.86452533 0.13547467 0.36452533 1.0
S S23 1 0.63547467 0.13547467 0.13547467 1.0
S S24 1 0.63354900 0.86645100 0.36645100 1.0
S S25 1 0.63354900 0.63354900 0.13354900 1.0
S S26 1 0.86645100 0.63354900 0.36645100 1.0
S S27 1 0.86645100 0.86645100 0.13354900 1.0
S S28 1 0.63547467 0.36452533 0.36452533 1.0
S S29 1 0.86452533 0.36452533 0.13547467 1.0
S S30 1 0.86452533 0.63547467 0.86452533 1.0
S S31 1 0.63547467 0.63547467 0.63547467 1.0
S S32 1 0.63354900 0.36645100 0.86645100 1.0
S S33 1 0.63354900 0.13354900 0.63354900 1.0
S S34 1 0.86645100 0.13354900 0.86645100 1.0
S S35 1 0.86645100 0.36645100 0.63354900 1.0
S S36 1 0.13547467 0.86452533 0.36452533 1.0
S S37 1 0.36452533 0.86452533 0.13547467 1.0
S S38 1 0.36452533 0.13547467 0.86452533 1.0
S S39 1 0.13547467 0.13547467 0.63547467 1.0
S S40 1 0.13354900 0.86645100 0.86645100 1.0
S S41 1 0.13354900 0.63354900 0.63354900 1.0
S S42 1 0.36645100 0.63354900 0.86645100 1.0
S S43 1 0.36645100 0.86645100 0.63354900 1.0
S S44 1 0.13547467 0.36452533 0.86452533 1.0
S S45 1 0.36452533 0.36452533 0.63547467 1.0
S S46 1 0.36452533 0.63547467 0.36452533 1.0
S S47 1 0.13547467 0.63547467 0.13547467 1.0
S S48 1 0.13354900 0.36645100 0.36645100 1.0
S S49 1 0.13354900 0.13354900 0.13354900 1.0
S S50 1 0.36645100 0.13354900 0.36645100 1.0
S S51 1 0.36645100 0.36645100 0.13354900 1.0
|
[
[
4.013861267590752,
2.8382285210554516,
6.952211650000001
],
[
6.020787887524862,
1.7629883516817628,
10.428317474999998
],
[
3.6690866401497773,
5.088796150369331,
10.428317475
],
[
7.196638511212403,
5.088796150369331,
12.464950497338373
],
[
7.196638511212403,
5.088796150369331,
8.391684452661625
],
[
5.101410957252565,
3.607246538835427,
5.068513379538326
],
[
4.013857253729485,
0.53118014417257,
6.952211650000001
],
[
1.8387498466833234,
3.607246538835427,
6.952211650000001
],
[
5.101410957252566,
3.607246538835427,
8.835909920461676
],
[
1.072094316850954,
0.7580851615168687,
5.095289822708301
],
[
1.072094316850954,
0.7580851615168687,
1.856921827291701
],
[
3.876603267684218,
0.7580851615168699,
3.476105825000001
],
[
2.006930633795376,
3.402201557560297,
3.476105825000002
]
] |
[
[
6.020791901386128,
0,
3.476105824999999
],
[
2.0069306337953763,
5.676457042110904,
3.4761058250000003
],
[
0,
0,
6.952211649999999
]
] |
[
31,
42,
42,
42,
42,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.072375
| 0
| 0.04584
| 216
| 216
|
[
"Ga",
"Mo",
"S"
] |
mp-1208246
|
mp-1208246
|
Ti5CoSb2
|
# generated using pymatgen
data_Ti5CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04471000
_cell_length_b 7.84447279
_cell_length_c 7.84447279
_cell_angle_alpha 84.06549726
_cell_angle_beta 71.24358348
_cell_angle_gamma 71.24358348
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CoSb2
_chemical_formula_sum 'Ti10 Co2 Sb4'
_cell_volume 278.33419950
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.25000000 0.50000000 0.50000000 1
Ti Ti1 1 0.75000000 0.50000000 0.50000000 1
Ti Ti2 1 0.07040700 0.13004100 0.72914500 1
Ti Ti3 1 0.92959300 0.86995900 0.27085500 1
Ti Ti4 1 0.79955200 0.27085500 0.13004100 1
Ti Ti5 1 0.42959300 0.27085500 0.86995900 1
Ti Ti6 1 0.20044800 0.72914500 0.86995900 1
Ti Ti7 1 0.57040700 0.72914500 0.13004100 1
Ti Ti8 1 0.70044800 0.86995900 0.72914500 1
Ti Ti9 1 0.29955200 0.13004100 0.27085500 1
Co Co10 1 0.25000000 0.00000000 0.00000000 1
Co Co11 1 0.75000000 0.00000000 0.00000000 1
Sb Sb12 1 0.16459800 0.50000000 0.17080400 1
Sb Sb13 1 0.83540200 0.50000000 0.82919600 1
Sb Sb14 1 0.33540200 0.82919600 0.50000000 1
Sb Sb15 1 0.66459800 0.17080400 0.50000000 1
|
# generated using pymatgen
data_Ti5CoSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.50461600
_cell_length_b 10.50461600
_cell_length_c 5.04471000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti5CoSb2
_chemical_formula_sum 'Ti20 Co4 Sb8'
_cell_volume 556.66839856
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.50000000 0.00000000 0.75000000 1.0
Ti Ti1 1 0.50000000 0.00000000 0.25000000 1.0
Ti Ti2 1 0.79955200 0.07040700 0.00000000 1.0
Ti Ti3 1 0.20044800 0.92959300 0.00000000 1.0
Ti Ti4 1 0.42959300 0.29955200 0.50000000 1.0
Ti Ti5 1 0.79955200 0.92959300 0.50000000 1.0
Ti Ti6 1 0.57040700 0.70044800 0.50000000 1.0
Ti Ti7 1 0.20044800 0.07040700 0.50000000 1.0
Ti Ti8 1 0.42959300 0.70044800 0.00000000 1.0
Ti Ti9 1 0.57040700 0.29955200 0.00000000 1.0
Ti Ti10 1 0.00000000 0.50000000 0.25000000 1.0
Ti Ti11 1 0.00000000 0.50000000 0.75000000 1.0
Ti Ti12 1 0.29955200 0.57040700 0.50000000 1.0
Ti Ti13 1 0.70044800 0.42959300 0.50000000 1.0
Ti Ti14 1 0.92959300 0.79955200 0.00000000 1.0
Ti Ti15 1 0.29955200 0.42959300 0.00000000 1.0
Ti Ti16 1 0.07040700 0.20044800 0.00000000 1.0
Ti Ti17 1 0.70044800 0.57040700 0.00000000 1.0
Ti Ti18 1 0.92959300 0.20044800 0.50000000 1.0
Ti Ti19 1 0.07040700 0.79955200 0.50000000 1.0
Co Co20 1 0.00000000 0.00000000 0.75000000 1.0
Co Co21 1 0.00000000 0.00000000 0.25000000 1.0
Co Co22 1 0.50000000 0.50000000 0.25000000 1.0
Co Co23 1 0.50000000 0.50000000 0.75000000 1.0
Sb Sb24 1 0.33540200 0.16459800 0.00000000 1.0
Sb Sb25 1 0.66459800 0.83540200 0.00000000 1.0
Sb Sb26 1 0.33540200 0.83540200 0.50000000 1.0
Sb Sb27 1 0.66459800 0.16459800 0.50000000 1.0
Sb Sb28 1 0.83540200 0.66459800 0.50000000 1.0
Sb Sb29 1 0.16459800 0.33540200 0.50000000 1.0
Sb Sb30 1 0.83540200 0.33540200 0.00000000 1.0
Sb Sb31 1 0.16459800 0.66459800 0.00000000 1.0
|
[
[
2.3884031321654273,
3.713942602205359,
4.73328831882845
],
[
4.7768062645950655,
3.713942602205359,
5.544340242582595
],
[
3.0353140624041637,
6.4619555845439445,
6.7504875051047435
],
[
4.129895334356328,
0.965929619866774,
3.5271410563063026
],
[
2.0778128003000607,
5.416005357370053,
1.7256850065101612
],
[
5.087396596218262,
5.416005357370053,
8.551943554800838
],
[
5.087396596460431,
2.0118798470406647,
8.551943554900884
],
[
2.0778128005422296,
2.0118798470406647,
1.7256850066102074
],
[
3.035314062795149,
0.965929619866774,
6.750487505266269
],
[
4.129895333965342,
6.4619555845439445,
3.5271410561447762
],
[
3.582604698644455,
0,
9.061050675998132
],
[
1.1942015662148184,
0,
8.249998752243988
],
[
4.368857455963553,
3.713942602205359,
2.823440265100065
],
[
2.7963519407969404,
3.713942602205359,
7.4541882963109805
],
[
1.1942015661245617,
1.268712504454168,
4.327762357023243
],
[
5.971007830635929,
6.15917269995655,
5.949866204387803
]
] |
[
[
4.776806264859274,
0,
1.6221038475082896
],
[
2.3884031319012182,
7.427885204410718,
0.8110519235358415
],
[
0,
0,
7.844472790366915
]
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
27,
27,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.500325
| 0
| 0
| 140
| 140
|
[
"Co",
"Sb",
"Ti"
] |
mp-19350
|
mp-19350
|
LaVO3
|
# generated using pymatgen
data_LaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67741363
_cell_length_b 7.94167489
_cell_length_c 5.59090362
_cell_angle_alpha 90.05340868
_cell_angle_beta 90.11474443
_cell_angle_gamma 90.00267443
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaVO3
_chemical_formula_sum 'La4 V4 O12'
_cell_volume 252.08301564
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95617400 0.74984300 0.01127500 1
La La1 1 0.54373200 0.24986400 0.51126400 1
La La2 1 0.45626700 0.75013500 0.48874800 1
La La3 1 0.04383400 0.25015600 0.98872300 1
V V4 1 0.50000800 0.50003800 0.99996100 1
V V5 1 0.49999200 0.99997500 0.99994800 1
V V6 1 0.99995700 0.50002800 0.50004800 1
V V7 1 0.00001800 0.99995500 0.50001200 1
O O8 1 0.48160500 0.24989900 0.08740100 1
O O9 1 0.01887300 0.74984700 0.58718500 1
O O10 1 0.98112900 0.25015500 0.41282000 1
O O11 1 0.51839600 0.75010100 0.91260100 1
O O12 1 0.21395500 0.95470400 0.20756100 1
O O13 1 0.28578300 0.04530700 0.70768100 1
O O14 1 0.71383000 0.54547200 0.29201000 1
O O15 1 0.78595900 0.45456300 0.79224200 1
O O16 1 0.78605200 0.04529400 0.79244100 1
O O17 1 0.71422000 0.95468800 0.29232400 1
O O18 1 0.28617200 0.45453500 0.70799400 1
O O19 1 0.21404400 0.54544200 0.20776100 1
|
# generated using pymatgen
data_LaVO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59090362
_cell_length_b 5.67741363
_cell_length_c 7.94167489
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaVO3
_chemical_formula_sum 'La4 V4 O12'
_cell_volume 252.08363113
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.01126350 0.45622100 0.25000000 1.0
La La1 1 0.51126350 0.04377900 0.75000000 1.0
La La2 1 0.48873650 0.95622100 0.25000000 1.0
La La3 1 0.98873650 0.54377900 0.75000000 1.0
V V4 1 0.00000000 0.00000000 0.00000000 1.0
V V5 1 0.00000000 0.00000000 0.50000000 1.0
V V6 1 0.50000000 0.50000000 0.00000000 1.0
V V7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.08738950 0.98165200 0.75000000 1.0
O O9 1 0.58738950 0.51834800 0.25000000 1.0
O O10 1 0.41261050 0.48165200 0.75000000 1.0
O O11 1 0.91261050 0.01834800 0.25000000 1.0
O O12 1 0.20754950 0.71400200 0.45485050 1.0
O O13 1 0.70754950 0.78599800 0.54514950 1.0
O O14 1 0.29245050 0.21400200 0.04514950 1.0
O O15 1 0.79245050 0.28599800 0.95485050 1.0
O O16 1 0.79245050 0.28599800 0.54514950 1.0
O O17 1 0.29245050 0.21400200 0.45485050 1.0
O O18 1 0.70754950 0.78599800 0.95485050 1.0
O O19 1 0.20754950 0.71400200 0.04514950 1.0
|
[
[
5.527365468813659,
0.24881783049007813,
5.960173778939166
],
[
2.727286817144626,
2.5904169644057617,
1.9870066664313613
],
[
2.8521770521081815,
3.086990951167379,
5.960136828666558
],
[
0.052176775387797796,
5.428538988462919,
1.9869697867360934
],
[
-0.005466973665059638,
2.838655699867546,
3.9712719338252445
],
[
-0.005394473873089986,
2.8387465383033565,
7.941609125298115
],
[
2.795181743315316,
0.00024412829624143539,
3.973665373611876
],
[
2.7840134897950555,
5.6773000449306155,
7.944188255891151
],
[
5.096356571028846,
2.9431369332566053,
1.9895100940250758
],
[
2.2968522457629703,
5.5702526257299025,
5.957452524885548
],
[
3.2826507939088327,
0.10713825763652293,
1.9897148309232222
],
[
0.4831632299763102,
2.7342596275120594,
5.957641394333726
],
[
4.421510644658599,
4.462693642303047,
7.586286968317411
],
[
1.6262058411533442,
4.054897194339707,
0.36152618750613
],
[
3.9550483184770244,
1.6247021984973673,
4.335726884323019
],
[
1.1591207564744637,
1.2151968524603376,
3.6111310374113144
],
[
1.1580092245678761,
1.214668854052189,
0.36084863510156207
],
[
3.9532972098886785,
1.6224880116244806,
7.585585576313402
],
[
1.624460312095969,
4.05268868486906,
3.611480185071803
],
[
4.4203934763699415,
4.46218835350385,
4.336060153580321
]
] |
[
[
5.590901190983848,
0,
0.005211600952907658
],
[
-0.011370219546528887,
5.677402238170902,
0.00026500809410456204
],
[
0,
0,
7.94167489
]
] |
[
57,
57,
57,
57,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.279302
| 0
| 0
| 62
| 62
|
[
"La",
"O",
"V"
] |
mp-571638
|
mp-571638
|
Rb2Cu(BrCl)2
|
# generated using pymatgen
data_Rb2Cu(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.05374861
_cell_length_b 9.05374861
_cell_length_c 7.31605700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.35207279
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cu(BrCl)2
_chemical_formula_sum 'Rb4 Cu2 Br4 Cl4'
_cell_volume 443.18966329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86683200 0.13316800 0.50000000 1
Rb Rb1 1 0.36683200 0.63316800 0.00000000 1
Rb Rb2 1 0.13316800 0.86683200 0.50000000 1
Rb Rb3 1 0.63316800 0.36683200 0.00000000 1
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
Br Br6 1 0.84544200 0.15455800 0.00000000 1
Br Br7 1 0.15455800 0.84544200 0.00000000 1
Br Br8 1 0.34544200 0.65455800 0.50000000 1
Br Br9 1 0.65455800 0.34544200 0.50000000 1
Cl Cl10 1 0.78140100 0.78140100 0.21858000 1
Cl Cl11 1 0.21859900 0.21859900 0.78142000 1
Cl Cl12 1 0.28140100 0.28140100 0.28142000 1
Cl Cl13 1 0.71859900 0.71859900 0.71858000 1
|
# generated using pymatgen
data_Rb2Cu(BrCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31412400
_cell_length_b 16.56457200
_cell_length_c 7.31605700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2Cu(BrCl)2
_chemical_formula_sum 'Rb8 Cu4 Br8 Cl8'
_cell_volume 886.37932691
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36683200 0.00000000 1.0
Rb Rb1 1 0.50000000 0.36683200 0.50000000 1.0
Rb Rb2 1 0.50000000 0.13316800 0.00000000 1.0
Rb Rb3 1 0.00000000 0.13316800 0.50000000 1.0
Rb Rb4 1 0.50000000 0.86683200 0.00000000 1.0
Rb Rb5 1 0.00000000 0.86683200 0.50000000 1.0
Rb Rb6 1 0.00000000 0.63316800 0.00000000 1.0
Rb Rb7 1 0.50000000 0.63316800 0.50000000 1.0
Cu Cu8 1 0.50000000 0.00000000 0.50000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu10 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.50000000 0.00000000 1.0
Br Br12 1 0.00000000 0.34544200 0.50000000 1.0
Br Br13 1 0.50000000 0.15455800 0.50000000 1.0
Br Br14 1 0.50000000 0.34544200 0.00000000 1.0
Br Br15 1 0.00000000 0.15455800 0.00000000 1.0
Br Br16 1 0.50000000 0.84544200 0.50000000 1.0
Br Br17 1 0.00000000 0.65455800 0.50000000 1.0
Br Br18 1 0.00000000 0.84544200 0.00000000 1.0
Br Br19 1 0.50000000 0.65455800 0.00000000 1.0
Cl Cl20 1 0.28140100 0.00000000 0.71858000 1.0
Cl Cl21 1 0.71859900 0.00000000 0.28142000 1.0
Cl Cl22 1 0.78140100 0.00000000 0.78142000 1.0
Cl Cl23 1 0.21859900 0.00000000 0.21858000 1.0
Cl Cl24 1 0.78140100 0.50000000 0.71858000 1.0
Cl Cl25 1 0.21859900 0.50000000 0.28142000 1.0
Cl Cl26 1 0.28140100 0.50000000 0.78142000 1.0
Cl Cl27 1 0.71859900 0.50000000 0.21858000 1.0
|
[
[
5.799880508676928,
3.6580285,
4.081459145013088
],
[
2.4544338081184986,
1.5625451040908645e-31,
5.558648655318402
],
[
0.8910128924399313,
3.6580285,
2.0179104443762825
],
[
4.236459592998357,
2.464318752164071e-31,
0.5407209340709682
],
[
0,
0,
0
],
[
3.345446700558429,
3.6580285,
-1.477189510305314
],
[
5.6567622988270365,
1.5625451040908645e-31,
3.7573339467281497
],
[
1.034131102289822,
7.316057,
2.342035642661223
],
[
2.3113155982686107,
3.6580285,
5.234523457033463
],
[
4.379577802848249,
3.6580285,
0.8648461323559072
],
[
5.2282707945261135,
1.5991437390599998,
-2.308554721084166
],
[
1.4626226065907455,
5.716913260940001,
-0.6458242995264624
],
[
1.8828240939676852,
2.05888476094,
-0.8313652107788515
],
[
4.808069307149173,
5.257172239060001,
-2.1230138098317775
]
] |
[
[
6.690893401116857,
0,
-2.95437902061063
],
[
2.80100268297654e-15,
7.316057,
4.479792893714794e-16
],
[
0,
0,
9.05374861
]
] |
[
37,
37,
37,
37,
29,
29,
35,
35,
35,
35,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.581555
| 0.1413
| 0
| 64
| 64
|
[
"Rb",
"Cu",
"Br",
"Cl"
] |
mp-27529
|
mp-27529
|
PI3
|
# generated using pymatgen
data_PI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46484353
_cell_length_b 7.46484353
_cell_length_c 8.43279700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999586
_symmetry_Int_Tables_number 1
_chemical_formula_structural PI3
_chemical_formula_sum 'P2 I6'
_cell_volume 406.95249351
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.66666700 0.33333300 0.62963400 1
P P1 1 0.33333300 0.66666700 0.12963400 1
I I2 1 0.35339200 0.30912100 0.50545500 1
I I3 1 0.64660800 0.69087900 0.00545500 1
I I4 1 0.30912100 0.95572900 0.00545500 1
I I5 1 0.95572900 0.64660800 0.50545500 1
I I6 1 0.69087900 0.04427100 0.50545500 1
I I7 1 0.04427100 0.35339200 0.00545500 1
|
# generated using pymatgen
data_PI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.46484353
_cell_length_b 7.46484353
_cell_length_c 8.43279700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PI3
_chemical_formula_sum 'P2 I6'
_cell_volume 406.95247621
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 1 0.66666667 0.33333333 0.62963400 1.0
P P1 1 0.33333333 0.66666667 0.12963400 1.0
I I2 1 0.35339200 0.30912100 0.50545500 1.0
I I3 1 0.64660800 0.69087900 0.00545500 1.0
I I4 1 0.30912100 0.95572900 0.00545500 1.0
I I5 1 0.95572900 0.64660800 0.50545500 1.0
I I6 1 0.69087900 0.04427100 0.50545500 1.0
I I7 1 0.04427100 0.35339200 0.00545500 1.0
|
[
[
-1.282249860779193e-16,
4.309829331606527,
3.123221293702001
],
[
3.7324219985603135,
2.154914665803263,
7.339619793702002
],
[
1.259643903028125,
6.178543315900461,
4.170397592365002
],
[
2.4727780955321883,
0.2862006815093293,
8.386796092365001
],
[
2.7438900322416138,
4.180155186677149,
8.386796092365003
],
[
-2.248175869346823,
4.466355868186477,
4.170397592365001
],
[
0.9885319663187001,
2.2845888107326395,
4.170397592365001
],
[
5.980597867907136,
1.9983881292233117,
8.386796092365003
]
] |
[
[
7.464843997120626,
0,
2.1146182015280464e-15
],
[
-3.732421998560313,
6.464743997409789,
4.570898367575165e-16
],
[
0,
0,
8.432797
]
] |
[
15,
15,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.342301
| 2.3551
| 0
| 173
| 173
|
[
"I",
"P"
] |
mp-16430
|
mp-16430
|
Pr(FeP3)4
|
# generated using pymatgen
data_Pr(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77132619
_cell_length_b 6.77132619
_cell_length_c 6.77132619
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(FeP3)4
_chemical_formula_sum 'Pr1 Fe4 P12'
_cell_volume 239.00077843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.00000000 0.00000000 0.50000000 1
Fe Fe2 1 0.00000000 0.50000000 0.00000000 1
Fe Fe3 1 0.50000000 0.00000000 0.00000000 1
Fe Fe4 1 0.50000000 0.50000000 0.50000000 1
P P5 1 0.84817000 0.64657100 0.49474000 1
P P6 1 0.84817000 0.35342900 0.20159900 1
P P7 1 0.15183000 0.64657100 0.79840100 1
P P8 1 0.35342900 0.50526000 0.15183000 1
P P9 1 0.50526000 0.15183000 0.35342900 1
P P10 1 0.15183000 0.35342900 0.50526000 1
P P11 1 0.64657100 0.79840100 0.15183000 1
P P12 1 0.20159900 0.84817000 0.35342900 1
P P13 1 0.64657100 0.49474000 0.84817000 1
P P14 1 0.79840100 0.15183000 0.64657100 1
P P15 1 0.35342900 0.20159900 0.84817000 1
P P16 1 0.49474000 0.84817000 0.64657100 1
|
# generated using pymatgen
data_Pr(FeP3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81885400
_cell_length_b 7.81885400
_cell_length_c 7.81885400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(FeP3)4
_chemical_formula_sum 'Pr2 Fe8 P24'
_cell_volume 478.00155641
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr0 1 0.00000000 0.00000000 0.00000000 1.0
Pr Pr1 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe2 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe3 1 0.75000000 0.25000000 0.25000000 1.0
Fe Fe4 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe5 1 0.25000000 0.25000000 0.25000000 1.0
Fe Fe6 1 0.75000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.25000000 0.75000000 0.75000000 1.0
Fe Fe8 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe9 1 0.75000000 0.75000000 0.75000000 1.0
P P10 1 0.34816950 0.50000000 0.14657050 1.0
P P11 1 0.34816950 0.50000000 0.85342950 1.0
P P12 1 0.15183050 0.00000000 0.64657050 1.0
P P13 1 0.00000000 0.35342950 0.15183050 1.0
P P14 1 0.35342950 0.15183050 0.00000000 1.0
P P15 1 0.15183050 0.00000000 0.35342950 1.0
P P16 1 0.00000000 0.64657050 0.15183050 1.0
P P17 1 0.85342950 0.34816950 0.50000000 1.0
P P18 1 0.50000000 0.14657050 0.34816950 1.0
P P19 1 0.64657050 0.15183050 0.00000000 1.0
P P20 1 0.50000000 0.85342950 0.34816950 1.0
P P21 1 0.14657050 0.34816950 0.50000000 1.0
P P22 1 0.84816950 0.00000000 0.64657050 1.0
P P23 1 0.84816950 0.00000000 0.35342950 1.0
P P24 1 0.65183050 0.50000000 0.14657050 1.0
P P25 1 0.50000000 0.85342950 0.65183050 1.0
P P26 1 0.85342950 0.65183050 0.50000000 1.0
P P27 1 0.65183050 0.50000000 0.85342950 1.0
P P28 1 0.50000000 0.14657050 0.65183050 1.0
P P29 1 0.35342950 0.84816950 0.00000000 1.0
P P30 1 0.00000000 0.64657050 0.84816950 1.0
P P31 1 0.14657050 0.65183050 0.50000000 1.0
P P32 1 0.00000000 0.35342950 0.84816950 1.0
P P33 1 0.64657050 0.84816950 0.00000000 1.0
|
[
[
0,
0,
0
],
[
1.596016889167941,
2.7643823411640813,
1.1285543647498175
],
[
-1.596016889167942,
2.764382341164081,
5.6427718252501835
],
[
3.1920337783358828,
5.528764682328162,
-1.1285543655003667
],
[
3.192033778335883,
5.996616508845287e-16,
-1.1285543655003658
],
[
2.740964293085461,
0.8394378704825679,
0.9100639823976111
],
[
4.612399432749558,
0.8394323417178847,
2.2333684596548453
],
[
-1.4203656544136762,
4.689332340610278,
0.02374026984478897
],
[
4.286614081265042,
1.9540313016752429,
-1.3470492620621368
],
[
1.5792299835276724,
4.414171251135487,
-2.233361689299221
],
[
0.45106948525042073,
4.689326811845595,
1.347044747102023
],
[
3.350898107449882,
3.574738909417603,
-0.02374027014740897
],
[
2.548522960657147,
2.735306567699718,
3.1671704553190474
],
[
-1.094580302929159,
3.5747333806529205,
3.604157991561771
],
[
0.6435108176787355,
2.793458114628445,
-0.9100617258194138
],
[
-0.15886432911399942,
1.954025772910561,
2.280848999647043
],
[
1.61280379480821,
1.1145934311926757,
4.490470418798856
]
] |
[
[
6.384067556671767,
0,
-2.257108731000732
],
[
-3.1920337783358845,
5.528764682328162,
-2.2571087294996346
],
[
0,
0,
6.771326190000001
]
] |
[
59,
26,
26,
26,
26,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.592106
| 0
| 0
| 204
| 204
|
[
"Fe",
"P",
"Pr"
] |
mp-1103353
|
mp-1103353
|
YGaPt
|
# generated using pymatgen
data_YGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44809900
_cell_length_b 6.93080800
_cell_length_c 7.70363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaPt
_chemical_formula_sum 'Y4 Ga4 Pt4'
_cell_volume 237.49471733
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.98750400 0.30186500 1
Y Y1 1 0.25000000 0.48750400 0.19813500 1
Y Y2 1 0.75000000 0.01249600 0.69813500 1
Y Y3 1 0.75000000 0.51249600 0.80186500 1
Ga Ga4 1 0.25000000 0.32769400 0.57372000 1
Ga Ga5 1 0.25000000 0.82769400 0.92628000 1
Ga Ga6 1 0.75000000 0.67230600 0.42628000 1
Ga Ga7 1 0.75000000 0.17230600 0.07372000 1
Pt Pt8 1 0.25000000 0.22447800 0.90038600 1
Pt Pt9 1 0.25000000 0.72447800 0.59961400 1
Pt Pt10 1 0.75000000 0.77552200 0.09961400 1
Pt Pt11 1 0.75000000 0.27552200 0.40038600 1
|
# generated using pymatgen
data_YGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44809900
_cell_length_b 6.93080800
_cell_length_c 7.70363400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YGaPt
_chemical_formula_sum 'Y4 Ga4 Pt4'
_cell_volume 237.49471733
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.25000000 0.98750400 0.69813500 1.0
Y Y1 1 0.25000000 0.48750400 0.80186500 1.0
Y Y2 1 0.75000000 0.01249600 0.30186500 1.0
Y Y3 1 0.75000000 0.51249600 0.19813500 1.0
Ga Ga4 1 0.25000000 0.32769400 0.42628000 1.0
Ga Ga5 1 0.25000000 0.82769400 0.07372000 1.0
Ga Ga6 1 0.75000000 0.67230600 0.57372000 1.0
Ga Ga7 1 0.75000000 0.17230600 0.92628000 1.0
Pt Pt8 1 0.25000000 0.22447800 0.09961400 1.0
Pt Pt9 1 0.25000000 0.72447800 0.40038600 1.0
Pt Pt10 1 0.75000000 0.77552200 0.90038600 1.0
Pt Pt11 1 0.75000000 0.27552200 0.59961400 1.0
|
[
[
1.1120247499999996,
6.844200623232,
2.3254574774100005
],
[
1.1120247499999998,
3.3787966232319997,
1.5263595225900004
],
[
3.3360742500000002,
0.086607376768,
5.37817652259
],
[
3.3360742500000002,
3.5520113767679997,
6.177274477410001
],
[
1.1120247499999998,
2.271184196752,
4.419728898480001
],
[
1.1120247499999996,
5.736588196752,
7.135722101520001
],
[
3.33607425,
4.6596238032479995,
3.2839051015200003
],
[
3.3360742500000002,
1.1942198032479998,
0.5679118984800002
],
[
1.11202475,
1.555813918224,
6.9362442027240006
],
[
1.1120247499999998,
5.021217918224,
4.619206797276
],
[
3.33607425,
5.374994081776,
0.7673897972760005
],
[
3.3360742500000002,
1.9095900817759999,
3.0844272027240005
]
] |
[
[
4.448099,
0,
2.7236751013202714e-16
],
[
-4.2438959163524343e-16,
6.930808,
4.2438959163524343e-16
],
[
0,
0,
7.703634
]
] |
[
39,
39,
39,
39,
31,
31,
31,
31,
78,
78,
78,
78
] |
[
1,
1,
1
] | -1.102265
| 0
| 0
| 62
| 62
|
[
"Ga",
"Pt",
"Y"
] |
mp-1105511
|
mp-1105511
|
ErCrTeO6
|
# generated using pymatgen
data_ErCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18956170
_cell_length_b 5.18959516
_cell_length_c 9.69649300
_cell_angle_alpha 89.99992221
_cell_angle_beta 90.00003721
_cell_angle_gamma 120.00020948
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCrTeO6
_chemical_formula_sum 'Er2 Cr2 Te2 O12'
_cell_volume 226.15623377
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Er Er1 1 0.00000000 0.00000000 0.50000000 1
Cr Cr2 1 0.33332400 0.66666200 0.25000000 1
Cr Cr3 1 0.66667600 0.33333800 0.75000000 1
Te Te4 1 0.33337900 0.66668900 0.75000000 1
Te Te5 1 0.66662100 0.33331100 0.25000000 1
O O6 1 0.36302900 0.35257200 0.13850200 1
O O7 1 0.64739300 0.01045000 0.13850200 1
O O8 1 0.98951700 0.63693600 0.13850200 1
O O9 1 0.63697100 0.64742800 0.86149800 1
O O10 1 0.35260700 0.98955000 0.86149800 1
O O11 1 0.01048300 0.36306400 0.86149800 1
O O12 1 0.64739300 0.63694300 0.36149800 1
O O13 1 0.36302900 0.01045700 0.36149800 1
O O14 1 0.98951700 0.35258100 0.36149800 1
O O15 1 0.35260700 0.36305700 0.63850200 1
O O16 1 0.63697100 0.98954300 0.63850200 1
O O17 1 0.01048300 0.64741900 0.63850200 1
|
# generated using pymatgen
data_ErCrTeO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18957843
_cell_length_b 5.18957843
_cell_length_c 9.69649300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCrTeO6
_chemical_formula_sum 'Er2 Cr2 Te2 O12'
_cell_volume 226.15671102
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.00000000 0.50000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.25000000 1.0
Cr Cr3 1 0.66666667 0.33333333 0.75000000 1.0
Te Te4 1 0.33333333 0.66666667 0.75000000 1.0
Te Te5 1 0.66666667 0.33333333 0.25000000 1.0
O O6 1 0.36302900 0.35257200 0.13850200 1.0
O O7 1 0.64742800 0.01045700 0.13850200 1.0
O O8 1 0.98954300 0.63697100 0.13850200 1.0
O O9 1 0.63697100 0.64742800 0.86149800 1.0
O O10 1 0.35257200 0.98954300 0.86149800 1.0
O O11 1 0.01045700 0.36302900 0.86149800 1.0
O O12 1 0.64742800 0.63697100 0.36149800 1.0
O O13 1 0.36302900 0.01045700 0.36149800 1.0
O O14 1 0.98954300 0.35257200 0.36149800 1.0
O O15 1 0.35257200 0.36302900 0.63850200 1.0
O O16 1 0.63697100 0.98954300 0.63850200 1.0
O O17 1 0.01045700 0.64742800 0.63850200 1.0
|
[
[
0,
0,
0
],
[
0,
0,
4.8482465
],
[
2.594769845815263,
1.49810383286976,
7.27236985176099
],
[
-0.000022306734836429925,
2.99620766573952,
2.4241197779455512
],
[
2.594651352344312,
1.4978985926446569,
2.4241233519148997
],
[
-0.000022306734836429925,
2.99620766573952,
7.272366277945551
],
[
0.7379200111765916,
4.447314483268323,
8.353504695558367
],
[
0.8878103344130035,
1.6316912497505902,
8.353508064495594
],
[
-1.6255300039869305,
2.9097026561181223,
8.353504803415031
],
[
1.8568275279038355,
0.04699701534095765,
1.3429849341481728
],
[
1.7069372046674227,
2.8626202488586907,
1.3429815652109458
],
[
4.220277543067358,
1.5846088424911584,
1.3429848262915085
],
[
-0.7378227606277922,
4.447345943448814,
6.191224497279431
],
[
1.6256449599148568,
2.9097431049216094,
6.191227953028144
],
[
-0.8876815384169625,
1.6317227099310807,
6.191227653915363
],
[
3.332570299708219,
0.046965555160467125,
3.50526513242711
],
[
0.9691025791655712,
1.5845683936876709,
3.505261676678396
],
[
3.482429077497391,
2.8625887886782,
3.5052619757911776
]
] |
[
[
5.189561998365363,
0,
0.0000036755764278740903
],
[
-2.5948144592849345,
4.49431149860928,
-0.000007045869887357084
],
[
0,
0,
9.696493
]
] |
[
68,
68,
24,
24,
52,
52,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.548191
| 2.6541
| 0
| 163
| 163
|
[
"Cr",
"Er",
"O",
"Te"
] |
mp-867268
|
mp-867268
|
K4P2PdS8
|
# generated using pymatgen
data_K4P2PdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47782200
_cell_length_b 7.00020530
_cell_length_c 9.12564272
_cell_angle_alpha 87.69355172
_cell_angle_beta 82.28430661
_cell_angle_gamma 84.61767167
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4P2PdS8
_chemical_formula_sum 'K4 P2 Pd1 S8'
_cell_volume 408.09731780
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28923500 0.33701900 0.13836100 1
K K1 1 0.74600900 0.21998000 0.47597500 1
K K2 1 0.25399100 0.78002000 0.52402500 1
K K3 1 0.71076500 0.66298100 0.86163900 1
P P4 1 0.82687000 0.73171800 0.26262700 1
P P5 1 0.17313000 0.26828200 0.73737300 1
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1
S S7 1 0.67808300 0.95847900 0.14838600 1
S S8 1 0.77623700 0.47597700 0.18626100 1
S S9 1 0.13171800 0.80343700 0.18865800 1
S S10 1 0.75996600 0.74666300 0.48491200 1
S S11 1 0.24003400 0.25333700 0.51508800 1
S S12 1 0.86828200 0.19656300 0.81134200 1
S S13 1 0.22376300 0.52402300 0.81373900 1
S S14 1 0.32191700 0.04152100 0.85161400 1
|
# generated using pymatgen
data_K4P2PdS8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.47782200
_cell_length_b 7.00020530
_cell_length_c 9.12564272
_cell_angle_alpha 87.69355172
_cell_angle_beta 82.28430661
_cell_angle_gamma 84.61767167
_symmetry_Int_Tables_number 1
_chemical_formula_structural K4P2PdS8
_chemical_formula_sum 'K4 P2 Pd1 S8'
_cell_volume 408.09731759
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28923500 0.33701900 0.13836100 1.0
K K1 1 0.74600900 0.21998000 0.47597500 1.0
K K2 1 0.25399100 0.78002000 0.52402500 1.0
K K3 1 0.71076500 0.66298100 0.86163900 1.0
P P4 1 0.82687000 0.73171800 0.26262700 1.0
P P5 1 0.17313000 0.26828200 0.73737300 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
S S7 1 0.67808300 0.95847900 0.14838600 1.0
S S8 1 0.77623700 0.47597700 0.18626100 1.0
S S9 1 0.13171800 0.80343700 0.18865800 1.0
S S10 1 0.75996600 0.74666300 0.48491200 1.0
S S11 1 0.24003400 0.25333700 0.51508800 1.0
S S12 1 0.86828200 0.19656300 0.81134200 1.0
S S13 1 0.22376300 0.52402300 0.81373900 1.0
S S14 1 0.32191700 0.04152100 0.85161400 1.0
|
[
[
2.0671044963309524,
2.34787765142069,
1.6091241506406468
],
[
4.926130616791722,
1.5325133768705128,
5.054351838911858
],
[
2.1175029619938237,
5.434089845561131,
5.222705773230132
],
[
4.976529082454593,
4.618725571010954,
8.667933461501343
],
[
5.76475079579955,
5.097588976711237,
3.3219045733102623
],
[
1.2788827829859943,
1.8690142457204062,
6.955153038831727
],
[
0,
0,
0
],
[
4.951263931067675,
6.677342890033058,
2.213865079524095
],
[
5.280029006097551,
3.315942902003346,
2.5089335397918897
],
[
1.3472341525469185,
5.597226793220812,
2.062522890471083
],
[
5.344614861233049,
5.2017048618704775,
5.296422138281597
],
[
1.6990187175524964,
1.764898360561165,
4.980635473860394
],
[
5.696399426238626,
1.369376429210831,
8.214534721670907
],
[
1.763604572687994,
3.650660320428297,
7.7681240723501
],
[
2.0923696477178697,
0.2892603323985843,
8.063192532617895
]
] |
[
[
6.419174802397734,
0,
0.8696969126920052
],
[
0.6244587763878111,
6.966603222431643,
0.281717979449985
],
[
0,
0,
9.12564272
]
] |
[
19,
19,
19,
19,
15,
15,
46,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.109983
| 1.719
| 0
| 2
| 2
|
[
"K",
"P",
"Pd",
"S"
] |
mp-8769
|
mp-8769
|
Rb2CoSe2
|
# generated using pymatgen
data_Rb2CoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44111098
_cell_length_b 8.44111098
_cell_length_c 8.44111098
_cell_angle_alpha 134.34958911
_cell_angle_beta 129.30033778
_cell_angle_gamma 70.58428131
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CoSe2
_chemical_formula_sum 'Rb4 Co2 Se4'
_cell_volume 326.13516780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.47274100 0.64525100 0.82749000 1
Rb Rb1 1 0.52725900 0.35474900 0.17251000 1
Rb Rb2 1 0.18223800 0.85474900 0.32749000 1
Rb Rb3 1 0.81776200 0.14525100 0.67251000 1
Co Co4 1 0.00000000 0.25000000 0.25000000 1
Co Co5 1 0.00000000 0.75000000 0.75000000 1
Se Se6 1 0.92317300 0.59647500 0.32669800 1
Se Se7 1 0.73022300 0.90352500 0.82669800 1
Se Se8 1 0.26977700 0.09647500 0.17330200 1
Se Se9 1 0.07682700 0.40352500 0.67330200 1
|
# generated using pymatgen
data_Rb2CoSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54897000
_cell_length_b 7.22802200
_cell_length_c 13.77955399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2CoSe2
_chemical_formula_sum 'Rb8 Co4 Se8'
_cell_volume 652.27033488
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.50000000 0.82749000 0.64525100 1.0
Rb Rb1 1 0.00000000 0.67251000 0.85474900 1.0
Rb Rb2 1 0.50000000 0.32749000 0.85474900 1.0
Rb Rb3 1 0.00000000 0.17251000 0.64525100 1.0
Rb Rb4 1 0.00000000 0.32749000 0.14525100 1.0
Rb Rb5 1 0.50000000 0.17251000 0.35474900 1.0
Rb Rb6 1 0.00000000 0.82749000 0.35474900 1.0
Rb Rb7 1 0.50000000 0.67251000 0.14525100 1.0
Co Co8 1 0.75000000 0.00000000 0.00000000 1.0
Co Co9 1 0.25000000 0.00000000 0.00000000 1.0
Co Co10 1 0.25000000 0.50000000 0.50000000 1.0
Co Co11 1 0.75000000 0.50000000 0.50000000 1.0
Se Se12 1 0.50000000 0.32669800 0.59647500 1.0
Se Se13 1 0.50000000 0.82669800 0.90352500 1.0
Se Se14 1 0.00000000 0.67330200 0.59647500 1.0
Se Se15 1 0.00000000 0.17330200 0.90352500 1.0
Se Se16 1 0.00000000 0.82669800 0.09647500 1.0
Se Se17 1 0.00000000 0.32669800 0.40352500 1.0
Se Se18 1 0.50000000 0.17330200 0.09647500 1.0
Se Se19 1 0.50000000 0.67330200 0.40352500 1.0
|
[
[
1.4545763148329274,
3.3749156865024057,
3.4560435910594443
],
[
3.279094094085923,
3.0259531208624875,
-0.6500504429377938
],
[
-0.18834678089305204,
5.23438727764833,
-0.4475165393640209
],
[
4.922017189811904,
1.1664815297165643,
3.2535096874856713
],
[
1.5090342752640666,
2.6033029987587764e-17,
-0.6351209000778953
],
[
4.527102825792199,
2.1134393860416585e-16,
6.535748279766314
],
[
2.3356676151468894,
0.49175954786342324,
5.549498507484689
],
[
0.23096077001964885,
1.726807184244479,
0.548758069161552
],
[
4.502709638899203,
4.674061623120415,
2.257235078960098
],
[
2.3980027937719615,
5.909109259501471,
-2.7435053593630383
]
] |
[
[
6.0361371010562666,
0,
-2.5404836003115814
],
[
-1.3024666921374162,
6.400868807364893,
-3.0946342315667676
],
[
0,
0,
8.44111098
]
] |
[
37,
37,
37,
37,
27,
27,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.906819
| 0.1124
| 0.0282
| 72
| 72
|
[
"Co",
"Rb",
"Se"
] |
mp-1183861
|
mp-1183861
|
CeEuCd2
|
# generated using pymatgen
data_CeEuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.48657304
_cell_length_b 5.48657304
_cell_length_c 5.48657304
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeEuCd2
_chemical_formula_sum 'Ce1 Eu1 Cd2'
_cell_volume 116.78538501
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Eu Eu1 1 0.00000000 0.00000000 0.00000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_CeEuCd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75918600
_cell_length_b 7.75918600
_cell_length_c 7.75918600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeEuCd2
_chemical_formula_sum 'Ce4 Eu4 Cd8'
_cell_volume 467.14154079
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.00000000 0.50000000 0.00000000 1.0
Ce Ce1 1 0.00000000 0.00000000 0.50000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.50000000 1.0
Ce Ce3 1 0.50000000 0.00000000 0.00000000 1.0
Eu Eu4 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu5 1 0.00000000 0.50000000 0.50000000 1.0
Eu Eu6 1 0.50000000 0.00000000 0.50000000 1.0
Eu Eu7 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd8 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd9 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd10 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd11 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd12 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd13 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
3.167674421572543,
2.2398840640851194,
5.48657304
],
[
0,
0,
0
],
[
1.5838372107862733,
1.119942032042558,
2.7432865200000007
],
[
4.751511632358815,
3.35982609612768,
8.229859560000001
]
] |
[
[
4.751511632358815,
0,
2.7432865200000003
],
[
1.5838372107862717,
4.47976812817024,
2.7432865200000003
],
[
0,
0,
5.48657304
]
] |
[
58,
63,
48,
48
] |
[
1,
1,
1
] | -0.215147
| 0
| 0.048229
| 225
| 225
|
[
"Cd",
"Ce",
"Eu"
] |
mp-862705
|
mp-862705
|
AlZnIr2
|
# generated using pymatgen
data_AlZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28209725
_cell_length_b 4.28209725
_cell_length_c 4.28209725
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnIr2
_chemical_formula_sum 'Al1 Zn1 Ir2'
_cell_volume 55.52065482
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_AlZnIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05580001
_cell_length_b 6.05580001
_cell_length_c 6.05580001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlZnIr2
_chemical_formula_sum 'Al4 Zn4 Ir8'
_cell_volume 222.08261996
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.00000000 0.50000000 0.00000000 1.0
Al Al1 1 0.00000000 0.00000000 0.50000000 1.0
Al Al2 1 0.50000000 0.50000000 0.50000000 1.0
Al Al3 1 0.50000000 0.00000000 0.00000000 1.0
Zn Zn4 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn5 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn6 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.4722699999836557,
1.7481588819125085,
4.28209725
],
[
0,
0,
0
],
[
3.708404999975484,
2.622238322868763,
6.423145875
],
[
1.2361349999918276,
0.8740794409562533,
2.1410486249999994
]
] |
[
[
3.708404999975484,
0,
2.1410486250000003
],
[
1.236134999991828,
3.496317763825018,
2.1410486250000003
],
[
0,
0,
4.28209725
]
] |
[
13,
30,
77,
77
] |
[
1,
1,
1
] | -0.606054
| 0
| 0
| 225
| 225
|
[
"Al",
"Zn",
"Ir"
] |
mp-1105163
|
mp-1105163
|
CuSnPd2
|
# generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96548700
_cell_length_b 7.94980700
_cell_length_c 8.05194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPd2
_chemical_formula_sum 'Cu4 Sn4 Pd8'
_cell_volume 253.83625152
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1
Cu Cu2 1 0.50000000 0.24897700 0.50000000 1
Cu Cu3 1 0.50000000 0.75102300 0.50000000 1
Sn Sn4 1 0.00000000 0.24966200 0.75178000 1
Sn Sn5 1 0.00000000 0.75033800 0.24822000 1
Sn Sn6 1 0.00000000 0.24966200 0.24822000 1
Sn Sn7 1 0.00000000 0.75033800 0.75178000 1
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1
Pd Pd9 1 0.50000000 0.00000000 0.74647700 1
Pd Pd10 1 0.50000000 0.00000000 0.25352300 1
Pd Pd11 1 0.50000000 0.24531900 0.00000000 1
Pd Pd12 1 0.50000000 0.75468100 0.00000000 1
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1
Pd Pd14 1 0.50000000 0.50000000 0.72979200 1
Pd Pd15 1 0.50000000 0.50000000 0.27020800 1
|
# generated using pymatgen
data_CuSnPd2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.96548700
_cell_length_b 7.94980700
_cell_length_c 8.05194000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuSnPd2
_chemical_formula_sum 'Cu4 Sn4 Pd8'
_cell_volume 253.83625152
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 0.00000000 1.0
Cu Cu1 1 0.00000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.24897700 0.50000000 1.0
Cu Cu3 1 0.50000000 0.75102300 0.50000000 1.0
Sn Sn4 1 0.00000000 0.24966200 0.75178000 1.0
Sn Sn5 1 0.00000000 0.75033800 0.24822000 1.0
Sn Sn6 1 0.00000000 0.24966200 0.24822000 1.0
Sn Sn7 1 0.00000000 0.75033800 0.75178000 1.0
Pd Pd8 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd9 1 0.50000000 0.00000000 0.74647700 1.0
Pd Pd10 1 0.50000000 0.00000000 0.25352300 1.0
Pd Pd11 1 0.50000000 0.24531900 0.00000000 1.0
Pd Pd12 1 0.50000000 0.75468100 0.00000000 1.0
Pd Pd13 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd14 1 0.50000000 0.50000000 0.72979200 1.0
Pd Pd15 1 0.50000000 0.50000000 0.27020800 1.0
|
[
[
0,
0,
0
],
[
-2.4339264240973056e-16,
3.9749035,
4.02597
],
[
1.9827434999999998,
1.979319097439,
4.02597
],
[
1.9827434999999995,
5.970487902561,
4.025970000000001
],
[
-1.215317877785963e-16,
1.984764715234,
6.0532874532
],
[
-3.652534970408648e-16,
5.965042284766,
1.9986525468000003
],
[
-1.215317877785963e-16,
1.984764715234,
1.9986525468
],
[
-3.652534970408648e-16,
5.965042284766,
6.0532874532
],
[
-2.4339264240973056e-16,
3.9749035,
2.4339264240973056e-16
],
[
1.9827435,
0,
6.01058801538
],
[
1.9827435,
0,
2.0413519846200003
],
[
1.9827434999999998,
1.950238703433,
2.4082570332688636e-16
],
[
1.9827434999999995,
5.999568296567,
4.887756295730968e-16
],
[
0,
0,
4.02597
],
[
1.9827434999999998,
3.9749035,
5.87624139648
],
[
1.9827434999999998,
3.9749035,
2.1756986035200003
]
] |
[
[
3.965487,
0,
2.42816048080522e-16
],
[
-4.867852848194611e-16,
7.949807,
4.867852848194611e-16
],
[
0,
0,
8.05194
]
] |
[
29,
29,
29,
29,
50,
50,
50,
50,
46,
46,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.342243
| 0
| 0.063262
| 47
| 47
|
[
"Cu",
"Pd",
"Sn"
] |
mp-1187258
|
mp-1187258
|
TaRu3
|
# generated using pymatgen
data_TaRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60257005
_cell_length_b 5.60257005
_cell_length_c 4.39113700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000055
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRu3
_chemical_formula_sum 'Ta2 Ru6'
_cell_volume 119.36643030
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333300 0.66666700 0.75000000 1
Ta Ta1 1 0.66666700 0.33333300 0.25000000 1
Ru Ru2 1 0.16664000 0.33328000 0.25000000 1
Ru Ru3 1 0.66672000 0.83336000 0.25000000 1
Ru Ru4 1 0.16664000 0.83336000 0.25000000 1
Ru Ru5 1 0.83336000 0.66672000 0.75000000 1
Ru Ru6 1 0.33328000 0.16664000 0.75000000 1
Ru Ru7 1 0.83336000 0.16664000 0.75000000 1
|
# generated using pymatgen
data_TaRu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60257005
_cell_length_b 5.60257005
_cell_length_c 4.39113700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaRu3
_chemical_formula_sum 'Ta2 Ru6'
_cell_volume 119.36643111
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.33333333 0.66666667 0.75000000 1.0
Ta Ta1 1 0.66666667 0.33333333 0.25000000 1.0
Ru Ru2 1 0.16664000 0.33328000 0.25000000 1.0
Ru Ru3 1 0.66672000 0.83336000 0.25000000 1.0
Ru Ru4 1 0.16664000 0.83336000 0.25000000 1.0
Ru Ru5 1 0.83336000 0.66672000 0.75000000 1.0
Ru Ru6 1 0.33328000 0.16664000 0.75000000 1.0
Ru Ru7 1 0.83336000 0.16664000 0.75000000 1.0
|
[
[
1.0977842500000012,
3.2346453085942968,
3.105036506425999e-8
],
[
3.29335275,
1.617322654297148,
2.801285040525183
],
[
3.293352750000001,
4.043436021555214,
-1.400866576487801
],
[
3.29335275,
1.6173226542971484,
0.0001494173931823779
],
[
3.293352750000001,
4.043436021555214,
1.4008666541161987
],
[
1.0977842499999997,
0.8085319413362299,
4.201852844327349
],
[
1.0977842500000012,
3.234904080218984,
2.801285056052849
],
[
1.0977842500000001,
0.8085319413362299,
1.400418417459349
]
] |
[
[
4.391137,
0,
2.6887959358337553e-16
],
[
1.857609267092254e-15,
4.851967962891445,
-2.801284978424452
],
[
0,
0,
5.60257005
]
] |
[
73,
73,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.190877
| 0
| 0.017244
| 194
| 194
|
[
"Ru",
"Ta"
] |
mp-9511
|
mp-9511
|
K2AsAuS4
|
# generated using pymatgen
data_K2AsAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03688700
_cell_length_b 6.80854100
_cell_length_c 9.71565872
_cell_angle_alpha 86.69811825
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AsAuS4
_chemical_formula_sum 'K4 As2 Au2 S8'
_cell_volume 464.71353828
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79881800 0.53626300 1
K K1 1 0.75000000 0.52111600 0.84112900 1
K K2 1 0.75000000 0.20118200 0.46373700 1
K K3 1 0.25000000 0.47888400 0.15887100 1
As As4 1 0.75000000 0.72652800 0.28021300 1
As As5 1 0.25000000 0.27347200 0.71978700 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.50000000 0.00000000 0.00000000 1
S S8 1 0.25000000 0.30511700 0.49740800 1
S S9 1 0.75000000 0.69488300 0.50259200 1
S S10 1 0.25000000 0.54427800 0.82526100 1
S S11 1 0.75000000 0.45572200 0.17473900 1
S S12 1 0.51222500 0.09642100 0.76743100 1
S S13 1 0.98777500 0.09642100 0.76743100 1
S S14 1 0.48777500 0.90357900 0.23256900 1
S S15 1 0.01222500 0.90357900 0.23256900 1
|
# generated using pymatgen
data_K2AsAuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.80854100
_cell_length_b 7.03688700
_cell_length_c 9.71565872
_cell_angle_alpha 90.00000000
_cell_angle_beta 93.30188175
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AsAuS4
_chemical_formula_sum 'K4 As2 Au2 S8'
_cell_volume 464.71353842
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79881800 0.75000000 0.46373700 1.0
K K1 1 0.52111600 0.25000000 0.15887100 1.0
K K2 1 0.20118200 0.25000000 0.53626300 1.0
K K3 1 0.47888400 0.75000000 0.84112900 1.0
As As4 1 0.72652800 0.25000000 0.71978700 1.0
As As5 1 0.27347200 0.75000000 0.28021300 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.00000000 0.50000000 0.00000000 1.0
S S8 1 0.30511700 0.75000000 0.50259200 1.0
S S9 1 0.69488300 0.25000000 0.49740800 1.0
S S10 1 0.54427800 0.75000000 0.17473900 1.0
S S11 1 0.45572200 0.25000000 0.82526100 1.0
S S12 1 0.09642100 0.48777500 0.23256900 1.0
S S13 1 0.09642100 0.01222500 0.23256900 1.0
S S14 1 0.90357900 0.51222500 0.76743100 1.0
S S15 1 0.90357900 0.98777500 0.76743100 1.0
|
[
[
5.429756316159937,
1.75922175,
4.19225372724478
],
[
3.542149641660555,
5.277665249999999,
1.339180632352
],
[
1.3674819986501159,
5.277665249999999,
5.131254714979982
],
[
3.2550886731494972,
1.7592217499999998,
7.984327809872763
],
[
4.9383839583823175,
5.277665249999999,
6.708296686081152
],
[
1.8588543564277347,
1.7592217499999998,
2.6152117561436103
],
[
0,
0,
0
],
[
-2.154425285127905e-16,
3.5184434999999996,
9.71565872
],
[
2.073952962899899,
1.7592217499999998,
4.763360631098292
],
[
4.723285351910154,
5.277665249999999,
4.560147811126469
],
[
3.6995872755081862,
1.7592217499999998,
1.4842657201871283
],
[
3.0976510393018666,
5.277665249999999,
7.839242722037634
],
[
0.6553965155522999,
3.6044694435749998,
2.221749510918315
],
[
0.6553965155522997,
6.950861056424999,
2.2217495109183143
],
[
6.141841799257753,
3.4324175564250003,
7.101758931306447
],
[
6.141841799257753,
0.086025943575,
7.101758931306447
]
] |
[
[
6.797238314810053,
0,
-0.392150277775239
],
[
-4.3088505702558106e-16,
7.036887,
4.3088505702558106e-16
],
[
0,
0,
9.71565872
]
] |
[
19,
19,
19,
19,
33,
33,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.885195
| 1.0511
| 0
| 11
| 11
|
[
"As",
"Au",
"K",
"S"
] |
mp-23471
|
mp-23471
|
K2RuCl6
|
# generated using pymatgen
data_K2RuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00194247
_cell_length_b 7.00194247
_cell_length_c 7.00194247
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RuCl6
_chemical_formula_sum 'K2 Ru1 Cl6'
_cell_volume 242.73959114
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.25000000 0.25000000 0.25000000 1
K K1 1 0.75000000 0.75000000 0.75000000 1
Ru Ru2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.76260800 0.76260800 0.23739200 1
Cl Cl4 1 0.76260800 0.23739200 0.76260800 1
Cl Cl5 1 0.23739200 0.76260800 0.23739200 1
Cl Cl6 1 0.23739200 0.23739200 0.76260800 1
Cl Cl7 1 0.23739200 0.76260800 0.76260800 1
Cl Cl8 1 0.76260800 0.23739200 0.23739200 1
|
# generated using pymatgen
data_K2RuCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90224200
_cell_length_b 9.90224200
_cell_length_c 9.90224200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RuCl6
_chemical_formula_sum 'K8 Ru4 Cl24'
_cell_volume 970.95836575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.75000000 1.0
K K1 1 0.75000000 0.25000000 0.25000000 1.0
K K2 1 0.75000000 0.75000000 0.25000000 1.0
K K3 1 0.75000000 0.75000000 0.75000000 1.0
K K4 1 0.25000000 0.25000000 0.25000000 1.0
K K5 1 0.25000000 0.25000000 0.75000000 1.0
K K6 1 0.25000000 0.75000000 0.75000000 1.0
K K7 1 0.25000000 0.75000000 0.25000000 1.0
Ru Ru8 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru9 1 0.00000000 0.50000000 0.50000000 1.0
Ru Ru10 1 0.50000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.76260800 0.00000000 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.26260800 1.0
Cl Cl14 1 0.00000000 0.50000000 0.73739200 1.0
Cl Cl15 1 0.73739200 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.76260800 0.00000000 1.0
Cl Cl17 1 0.00000000 0.23739200 0.00000000 1.0
Cl Cl18 1 0.76260800 0.50000000 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.76260800 1.0
Cl Cl20 1 0.00000000 0.00000000 0.23739200 1.0
Cl Cl21 1 0.73739200 0.00000000 0.50000000 1.0
Cl Cl22 1 0.00000000 0.26260800 0.50000000 1.0
Cl Cl23 1 0.00000000 0.73739200 0.50000000 1.0
Cl Cl24 1 0.26260800 0.00000000 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.76260800 1.0
Cl Cl26 1 0.50000000 0.50000000 0.23739200 1.0
Cl Cl27 1 0.23739200 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.76260800 0.50000000 1.0
Cl Cl29 1 0.50000000 0.23739200 0.50000000 1.0
Cl Cl30 1 0.26260800 0.50000000 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.26260800 1.0
Cl Cl32 1 0.50000000 0.00000000 0.73739200 1.0
Cl Cl33 1 0.23739200 0.00000000 0.00000000 1.0
Cl Cl34 1 0.50000000 0.26260800 0.00000000 1.0
Cl Cl35 1 0.50000000 0.73739200 0.00000000 1.0
|
[
[
6.063860054857161,
4.287796564955727,
10.502913705000001
],
[
2.0212866849523867,
1.4292655216519097,
3.5009712350000015
],
[
0,
0,
0
],
[
6.165797584952678,
4.359877283743677,
7.001942470000003
],
[
5.104185477428727,
1.3571848028639601,
5.163176361838242
],
[
2.980961262380821,
4.359877283743677,
8.840708578161761
],
[
1.9193491548568682,
1.3571848028639601,
7.00194247
],
[
5.104185477428727,
1.3571848028639601,
8.840708578161761
],
[
2.980961262380821,
4.359877283743677,
5.163176361838241
]
] |
[
[
6.06386005485716,
0,
3.500971235000001
],
[
2.0212866849523867,
5.717062086607636,
3.5009712350000006
],
[
0,
0,
7.0019424699999995
]
] |
[
19,
19,
44,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.605025
| 0
| 0
| 225
| 225
|
[
"K",
"Ru",
"Cl"
] |
mp-862931
|
mp-862931
|
ErSnRh2
|
# generated using pymatgen
data_ErSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68856909
_cell_length_b 4.68856909
_cell_length_c 4.68856909
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnRh2
_chemical_formula_sum 'Er1 Sn1 Rh2'
_cell_volume 72.87959715
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1
Sn Sn1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_ErSnRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63063800
_cell_length_b 6.63063800
_cell_length_c 6.63063800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnRh2
_chemical_formula_sum 'Er4 Sn4 Rh8'
_cell_volume 291.51838797
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.00000000 0.00000000 1.0
Er Er1 1 0.00000000 0.50000000 0.50000000 1.0
Er Er2 1 0.50000000 0.00000000 0.50000000 1.0
Er Er3 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn4 1 0.00000000 0.50000000 0.00000000 1.0
Sn Sn5 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn6 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.7069466262256583,
1.9141003157142091,
4.68856909
],
[
1.3534733131128287,
0.9570501578571033,
2.3442845449999994
],
[
4.060419939338487,
2.871150473571314,
7.0328536349999995
]
] |
[
[
4.060419939338487,
0,
2.3442845450000003
],
[
1.353473313112829,
3.8282006314284183,
2.344284545
],
[
0,
0,
4.688569089999999
]
] |
[
68,
50,
45,
45
] |
[
1,
1,
1
] | -0.825324
| 0
| 0
| 225
| 225
|
[
"Er",
"Rh",
"Sn"
] |
mp-1018886
|
mp-1018886
|
PdO2
|
# generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59743600
_cell_length_b 4.59743600
_cell_length_c 3.20632300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdO2
_chemical_formula_sum 'Pd2 O4'
_cell_volume 67.77018245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.50000000 1
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.80833800 0.19166200 0.50000000 1
O O3 1 0.19166200 0.80833800 0.50000000 1
O O4 1 0.30833800 0.30833800 0.00000000 1
O O5 1 0.69166200 0.69166200 0.00000000 1
|
# generated using pymatgen
data_PdO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59743600
_cell_length_b 4.59743600
_cell_length_c 3.20632300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PdO2
_chemical_formula_sum 'Pd2 O4'
_cell_volume 67.77018245
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pd Pd0 1 0.50000000 0.50000000 0.50000000 1.0
Pd Pd1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.19166200 0.80833800 0.50000000 1.0
O O3 1 0.80833800 0.19166200 0.50000000 1.0
O O4 1 0.30833800 0.30833800 0.00000000 1.0
O O5 1 0.69166200 0.69166200 0.00000000 1.0
|
[
[
1.6031614999999997,
2.298718,
2.2987180000000005
],
[
0,
0,
0
],
[
1.6031614999999997,
3.716282221368,
0.8811537786320003
],
[
1.6031615,
0.8811537786320001,
3.716282221368
],
[
-8.680077431420657e-17,
1.417564221368,
1.4175642213680002
],
[
3.206323,
3.179871778632,
3.1798717786320005
]
] |
[
[
3.206323,
0,
1.9633065994912693e-16
],
[
-2.8151176408424055e-16,
4.597436,
2.8151176408424055e-16
],
[
0,
0,
4.597436
]
] |
[
46,
46,
8,
8,
8,
8
] |
[
1,
1,
1
] | -0.727527
| 0
| 0
| 136
| 136
|
[
"O",
"Pd"
] |
mp-554573
|
mp-554573
|
SiO2
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12824979
_cell_length_b 5.12824979
_cell_length_c 8.37876700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.82161880
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 189.23158086
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.33036800 0.66062700 0.06260400 1
Si Si1 1 0.66062700 0.33036800 0.56260400 1
Si Si2 1 0.33036800 0.66062700 0.43739600 1
Si Si3 1 0.66062700 0.33036800 0.93739600 1
O O4 1 0.40686700 0.40686700 0.00000000 1
O O5 1 0.96925200 0.52865900 0.45935600 1
O O6 1 0.73743800 0.41701300 0.75000000 1
O O7 1 0.52865900 0.96925200 0.54064400 1
O O8 1 0.41701300 0.73743800 0.25000000 1
O O9 1 0.52865900 0.96925200 0.95935600 1
O O10 1 0.40686700 0.40686700 0.50000000 1
O O11 1 0.96925200 0.52865900 0.04064400 1
|
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06443200
_cell_length_b 8.91892999
_cell_length_c 8.37876700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 378.46316103
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.50450250 0.16512950 0.06260400 1.0
Si Si1 1 0.00450250 0.33487050 0.56260400 1.0
Si Si2 1 0.50450250 0.16512950 0.43739600 1.0
Si Si3 1 0.00450250 0.33487050 0.93739600 1.0
Si Si4 1 0.00450250 0.66512950 0.06260400 1.0
Si Si5 1 0.50450250 0.83487050 0.56260400 1.0
Si Si6 1 0.00450250 0.66512950 0.43739600 1.0
Si Si7 1 0.50450250 0.83487050 0.93739600 1.0
O O8 1 0.59313300 0.00000000 0.00000000 1.0
O O9 1 0.75104450 0.27970350 0.45935600 1.0
O O10 1 0.92277450 0.33978750 0.75000000 1.0
O O11 1 0.25104450 0.22029650 0.54064400 1.0
O O12 1 0.42277450 0.16021250 0.25000000 1.0
O O13 1 0.25104450 0.22029650 0.95935600 1.0
O O14 1 0.59313300 0.00000000 0.50000000 1.0
O O15 1 0.75104450 0.27970350 0.04064400 1.0
O O16 1 0.09313300 0.50000000 0.00000000 1.0
O O17 1 0.25104450 0.77970350 0.45935600 1.0
O O18 1 0.42277450 0.83978750 0.75000000 1.0
O O19 1 0.75104450 0.72029650 0.54064400 1.0
O O20 1 0.92277450 0.66021250 0.25000000 1.0
O O21 1 0.75104450 0.72029650 0.95935600 1.0
O O22 1 0.09313300 0.50000000 0.50000000 1.0
O O23 1 0.25104450 0.77970350 0.04064400 1.0
|
[
[
2.5550186027385053,
1.472778450083685,
7.854222670732001
],
[
0.022802605059103465,
2.9866865458246328,
3.6648391707320007
],
[
2.5550186027385053,
1.472778450083685,
4.713927829268001
],
[
0.022802605059103465,
2.9866865458246328,
0.5245443292680007
],
[
0.4716657450237521,
4.459464995908316,
8.378767000000002
],
[
-1.2608181996205483,
2.494655934966084,
4.529930105948
],
[
-0.39110329305758074,
3.030540924594394,
2.0946917500000004
],
[
1.2713977980588536,
1.9648090609422333,
3.848836894052001
],
[
2.141112704621821,
1.4289240713139226,
6.284075250000001
],
[
1.2713977980588536,
1.9648090609422333,
0.3405466059480009
],
[
0.4716657450237521,
4.459464995908316,
4.189383500000001
],
[
-1.2608181996205483,
2.494655934966084,
8.038220394052
]
] |
[
[
5.064431995358804,
0,
1.4346368232099138e-15
],
[
-2.532215997679401,
4.459464995908317,
3.1401473452757934e-16
],
[
0,
0,
8.378767
]
] |
[
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.265795
| 5.6232
| 0.001384
| 40
| 40
|
[
"Si",
"O"
] |
mp-1218450
|
mp-1218450
|
Sr3La(NiO4)2
|
# generated using pymatgen
data_Sr3La(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77405891
_cell_length_b 6.77405891
_cell_length_c 5.48005300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 132.29231192
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3La(NiO4)2
_chemical_formula_sum 'Sr3 La1 Ni2 O8'
_cell_volume 186.01624652
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64136900 0.35863100 0.00000000 1
Sr Sr1 1 0.36100400 0.63899600 0.00000000 1
Sr Sr2 1 0.85816300 0.14183700 0.50000000 1
La La3 1 0.13868200 0.86131800 0.50000000 1
Ni Ni4 1 0.49718700 0.50281300 0.50000000 1
Ni Ni5 1 0.99829200 0.00170800 0.00000000 1
O O6 1 0.24821800 0.24190800 0.25484500 1
O O7 1 0.75809200 0.75178200 0.74515500 1
O O8 1 0.24821800 0.24190800 0.74515500 1
O O9 1 0.75809200 0.75178200 0.25484500 1
O O10 1 0.84142600 0.15857400 0.00000000 1
O O11 1 0.33280600 0.66719400 0.50000000 1
O O12 1 0.65846500 0.34153500 0.50000000 1
O O13 1 0.15998700 0.84001300 0.00000000 1
|
# generated using pymatgen
data_Sr3La(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47892600
_cell_length_b 12.39083800
_cell_length_c 5.48005300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3La(NiO4)2
_chemical_formula_sum 'Sr6 La2 Ni4 O16'
_cell_volume 372.03249305
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85863100 0.00000000 1.0
Sr Sr1 1 0.00000000 0.63899600 0.00000000 1.0
Sr Sr2 1 0.50000000 0.64183700 0.50000000 1.0
Sr Sr3 1 0.00000000 0.35863100 0.00000000 1.0
Sr Sr4 1 0.50000000 0.13899600 0.00000000 1.0
Sr Sr5 1 0.00000000 0.14183700 0.50000000 1.0
La La6 1 0.00000000 0.86131800 0.50000000 1.0
La La7 1 0.50000000 0.36131800 0.50000000 1.0
Ni Ni8 1 0.00000000 0.50281300 0.50000000 1.0
Ni Ni9 1 0.50000000 0.50170800 0.00000000 1.0
Ni Ni10 1 0.50000000 0.00281300 0.50000000 1.0
Ni Ni11 1 0.00000000 0.00170800 0.00000000 1.0
O O12 1 0.24506300 0.99684500 0.25484500 1.0
O O13 1 0.75493700 0.99684500 0.74515500 1.0
O O14 1 0.24506300 0.99684500 0.74515500 1.0
O O15 1 0.75493700 0.99684500 0.25484500 1.0
O O16 1 0.50000000 0.65857400 0.00000000 1.0
O O17 1 0.00000000 0.66719400 0.50000000 1.0
O O18 1 0.50000000 0.84153500 0.50000000 1.0
O O19 1 0.00000000 0.84001300 0.00000000 1.0
O O20 1 0.74506300 0.49684500 0.25484500 1.0
O O21 1 0.25493700 0.49684500 0.74515500 1.0
O O22 1 0.74506300 0.49684500 0.74515500 1.0
O O23 1 0.25493700 0.49684500 0.25484500 1.0
O O24 1 0.00000000 0.15857400 0.00000000 1.0
O O25 1 0.50000000 0.16719400 0.50000000 1.0
O O26 1 0.00000000 0.34153500 0.50000000 1.0
O O27 1 0.50000000 0.34001300 0.00000000 1.0
|
[
[
3.2138463793892194,
7.195790949913509e-32,
0.494199475957109
],
[
1.8089608296394522,
5.371484779046206e-32,
4.091046418464347
],
[
4.300182968736861,
2.7400265,
2.9509986173642946
],
[
0.6949238949597762,
2.7400265,
1.5716016980572867
],
[
2.4913624447539386,
2.7400265,
5.634328416463623
],
[
5.002357659589445,
7.195790949913509e-32,
4.538998317015797
],
[
1.2437996233045776,
1.3965641067849999,
-0.507233510167993
],
[
3.7987355632154562,
4.083488893215,
-1.6369637954752192
],
[
1.2437996233045787,
4.083488893215,
-0.5072335101679929
],
[
3.798735563215455,
1.3965641067849999,
-1.6369637954752194
],
[
4.2163152625461375,
5.371484779046206e-32,
2.761328021177444
],
[
1.6676630116812778,
2.7400265,
3.7714950370174454
],
[
3.299513004533308,
2.7400265,
0.6879384084067955
],
[
0.8016814668300848,
5.480053,
1.813038756775148
]
] |
[
[
5.010916304637767,
0,
-2.2157048316000174
],
[
2.0980759384260725e-15,
5.480053,
3.355564682803925e-16
],
[
0,
0,
6.77405891
]
] |
[
38,
38,
38,
57,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.436446
| 0
| 0
| 38
| 38
|
[
"La",
"Ni",
"O",
"Sr"
] |
mp-1225345
|
mp-1225345
|
Dy4Al3Fe5
|
# generated using pymatgen
data_Dy4Al3Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37713955
_cell_length_b 5.37824600
_cell_length_c 8.46062400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 59.99319297
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Al3Fe5
_chemical_formula_sum 'Dy4 Al3 Fe5'
_cell_volume 211.88255621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33335800 0.33332100 0.54774100 1
Dy Dy1 1 0.66662000 0.66669000 0.43055600 1
Dy Dy2 1 0.66662000 0.66669000 0.06944400 1
Dy Dy3 1 0.33335800 0.33332100 0.95225900 1
Al Al4 1 0.83725300 0.32547800 0.75000000 1
Al Al5 1 0.32548700 0.83725700 0.75000000 1
Al Al6 1 0.83725300 0.83726900 0.75000000 1
Fe Fe7 1 0.00007500 0.99996200 0.48248000 1
Fe Fe8 1 0.00007500 0.99996200 0.01752000 1
Fe Fe9 1 0.16581200 0.66831800 0.25000000 1
Fe Fe10 1 0.66827600 0.16586200 0.25000000 1
Fe Fe11 1 0.16581200 0.16587000 0.25000000 1
|
# generated using pymatgen
data_Dy4Al3Fe5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37713955
_cell_length_b 5.37713955
_cell_length_c 8.46062400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4Al3Fe5
_chemical_formula_sum 'Dy4 Al3 Fe5'
_cell_volume 211.85349929
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.33333333 0.66666667 0.79774100 1.0
Dy Dy1 1 0.00000000 0.00000000 0.68055600 1.0
Dy Dy2 1 0.00000000 0.00000000 0.31944400 1.0
Dy Dy3 1 0.33333333 0.66666667 0.20225900 1.0
Al Al4 1 0.82940300 0.65880600 0.00000000 1.0
Al Al5 1 0.82940300 0.17059700 0.00000000 1.0
Al Al6 1 0.34119400 0.17059700 0.00000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.73248000 1.0
Fe Fe8 1 0.66666667 0.33333333 0.26752000 1.0
Fe Fe9 1 0.50082300 0.00164600 0.50000000 1.0
Fe Fe10 1 0.50082300 0.49917700 0.50000000 1.0
Fe Fe11 1 0.99835400 0.49917700 0.50000000 1.0
|
[
[
0.0007377092245113547,
3.104918766500167,
3.8263933496159988
],
[
2.6889386294350137,
1.5524593832500833,
4.817851573056
],
[
2.6889386294350137,
1.5524593832500833,
7.873084426943999
],
[
0.0007377092245113547,
3.104918766500167,
0.4039186503840006
],
[
1.3128070505525617,
0.7578998036870089,
2.115156
],
[
4.0646792151088516,
0.7579603496029559,
2.1151560000000003
],
[
2.6893591935914585,
3.14150402432584,
2.1151559999999994
],
[
5.376835782203824,
0.00017232299154106088,
4.37854213248
],
[
5.376835782203824,
0.00017232299154106088,
8.312393867519999
],
[
1.3519454613602475,
3.884858836051177,
6.345468
],
[
-1.3498520679021275,
3.8848960950763747,
6.345467999999999
],
[
0.0005229643534462172,
1.544768499465463,
6.345467999999999
]
] |
[
[
5.377139549645516,
0,
3.292548369021011e-16
],
[
-2.687463210985991,
4.657378149750251,
3.2925483692380696e-16
],
[
0,
0,
8.460624
]
] |
[
66,
66,
66,
66,
13,
13,
13,
26,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.221275
| 0
| 0.025408
| 187
| 187
|
[
"Al",
"Dy",
"Fe"
] |
mp-980110
|
mp-980110
|
Th(NiSn)2
|
# generated using pymatgen
data_Th(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44940000
_cell_length_b 4.44940000
_cell_length_c 10.10140100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(NiSn)2
_chemical_formula_sum 'Th2 Ni4 Sn4'
_cell_volume 199.97905546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.23402900 1
Th Th1 1 0.50000000 0.00000000 0.76597100 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1
Ni Ni4 1 0.50000000 0.00000000 0.37241900 1
Ni Ni5 1 0.00000000 0.50000000 0.62758100 1
Sn Sn6 1 0.50000000 0.00000000 0.12554300 1
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1
Sn Sn8 1 0.50000000 0.50000000 0.50000000 1
Sn Sn9 1 0.00000000 0.50000000 0.87445700 1
|
# generated using pymatgen
data_Th(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.44940000
_cell_length_b 4.44940000
_cell_length_c 10.10140100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th(NiSn)2
_chemical_formula_sum 'Th2 Ni4 Sn4'
_cell_volume 199.97905546
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.23402900 1.0
Th Th1 1 0.50000000 0.00000000 0.76597100 1.0
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni3 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.37241900 1.0
Ni Ni5 1 0.00000000 0.50000000 0.62758100 1.0
Sn Sn6 1 0.50000000 0.00000000 0.12554300 1.0
Sn Sn7 1 0.00000000 0.00000000 0.50000000 1.0
Sn Sn8 1 0.50000000 0.50000000 0.50000000 1.0
Sn Sn9 1 0.00000000 0.50000000 0.87445700 1.0
|
[
[
-1.3622358670315584e-16,
2.2247,
2.3640207746289996
],
[
2.2247,
0,
7.737380225370999
],
[
0,
0,
0
],
[
2.2247,
2.2247,
2.724471734063117e-16
],
[
2.2247,
0,
3.761953659019
],
[
-1.3622358670315584e-16,
2.2247,
6.339447340981001
],
[
2.2247,
0,
1.2681601857429998
],
[
0,
0,
5.0507005
],
[
2.2247,
2.2247,
5.0507005
],
[
-1.3622358670315584e-16,
2.2247,
8.833240814257
]
] |
[
[
4.4494,
0,
2.724471734063117e-16
],
[
-2.724471734063117e-16,
4.4494,
2.724471734063117e-16
],
[
0,
0,
10.101401
]
] |
[
90,
90,
28,
28,
28,
28,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.523022
| 0
| 0
| 129
| 129
|
[
"Ni",
"Sn",
"Th"
] |
mp-27410
|
mp-27410
|
Sn4P3
|
# generated using pymatgen
data_Sn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.18490282
_cell_length_b 12.18490282
_cell_length_c 12.18490219
_cell_angle_alpha 18.98199666
_cell_angle_beta 18.98199666
_cell_angle_gamma 18.98199750
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4P3
_chemical_formula_sum 'Sn4 P3'
_cell_volume 167.27883096
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.70990800 0.70990800 0.70990800 1
Sn Sn1 1 0.29009200 0.29009200 0.29009200 1
Sn Sn2 1 0.86692500 0.86692500 0.86692500 1
Sn Sn3 1 0.13307500 0.13307500 0.13307500 1
P P4 1 0.00000000 0.00000000 0.00000000 1
P P5 1 0.57097200 0.57097200 0.57097200 1
P P6 1 0.42902800 0.42902800 0.42902800 1
|
# generated using pymatgen
data_Sn4P3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01840186
_cell_length_b 4.01840186
_cell_length_c 35.88598619
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn4P3
_chemical_formula_sum 'Sn12 P9'
_cell_volume 501.83650499
_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
Sn Sn0 1 0.66666667 0.33333333 0.04324133 1.0
Sn Sn1 1 0.00000000 0.00000000 0.29009200 1.0
Sn Sn2 1 0.66666667 0.33333333 0.20025833 1.0
Sn Sn3 1 0.00000000 0.00000000 0.13307500 1.0
Sn Sn4 1 0.33333333 0.66666667 0.37657467 1.0
Sn Sn5 1 0.66666667 0.33333333 0.62342533 1.0
Sn Sn6 1 0.33333333 0.66666667 0.53359167 1.0
Sn Sn7 1 0.66666667 0.33333333 0.46640833 1.0
Sn Sn8 1 0.00000000 0.00000000 0.70990800 1.0
Sn Sn9 1 0.33333333 0.66666667 0.95675867 1.0
Sn Sn10 1 0.00000000 0.00000000 0.86692500 1.0
Sn Sn11 1 0.33333333 0.66666667 0.79974167 1.0
P P12 1 0.00000000 0.00000000 0.00000000 1.0
P P13 1 0.33333333 0.66666667 0.23763867 1.0
P P14 1 0.33333333 0.66666667 0.09569467 1.0
P P15 1 0.66666667 0.33333333 0.33333333 1.0
P P16 1 0.00000000 0.00000000 0.57097200 1.0
P P17 1 0.00000000 0.00000000 0.42902800 1.0
P P18 1 0.33333333 0.66666667 0.66666667 1.0
P P19 1 0.66666667 0.33333333 0.90430533 1.0
P P20 1 0.66666667 0.33333333 0.76236133 1.0
|
[
[
4.181149638316186,
2.458971754201367,
11.545004117166673
],
[
1.7085566874558662,
1.0048175737134715,
1.965106661639528
],
[
5.1059336564699365,
3.002845563102571,
6.013374032653566
],
[
0.7837726693021159,
0.46094376481226706,
7.496736746152635
],
[
0,
0,
0
],
[
3.362857400238721,
1.9777267201381914,
4.2547474586818135
],
[
2.5268489255333324,
1.4860626077766474,
9.255363320124387
]
] |
[
[
3.9633960107421955,
0,
0.6626042944031006
],
[
1.9263103150298566,
3.463789327914838,
0.6626042944031006
],
[
0,
0,
12.18490219
]
] |
[
50,
50,
50,
50,
15,
15,
15
] |
[
1,
1,
1
] | -0.04253
| 0
| 0
| 166
| 166
|
[
"P",
"Sn"
] |
mp-1227685
|
mp-1227685
|
Ca2Zn3Ag
|
# generated using pymatgen
data_Ca2Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.77233166
_cell_length_b 5.77233166
_cell_length_c 7.33374617
_cell_angle_alpha 51.05975163
_cell_angle_beta 51.05975163
_cell_angle_gamma 47.69081147
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Zn3Ag
_chemical_formula_sum 'Ca2 Zn3 Ag1'
_cell_volume 131.28522570
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54956600 0.54956600 0.69911700 1
Ca Ca1 1 0.45055100 0.45055100 0.29929100 1
Zn Zn2 1 0.82963300 0.82963300 0.73465200 1
Zn Zn3 1 0.84211000 0.84211000 0.09670000 1
Zn Zn4 1 0.16613400 0.16613400 0.89101000 1
Ag Ag5 1 0.16200700 0.16200700 0.27923200 1
|
# generated using pymatgen
data_Ca2Zn3Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.55920600
_cell_length_b 4.66716400
_cell_length_c 7.33374617
_cell_angle_alpha 90.00000000
_cell_angle_beta 133.40622179
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Zn3Ag
_chemical_formula_sum 'Ca4 Zn6 Ag2'
_cell_volume 262.57045135
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54956600 0.00000000 0.30088300 1.0
Ca Ca1 1 0.45055100 0.00000000 0.70070900 1.0
Ca Ca2 1 0.04956600 0.50000000 0.30088300 1.0
Ca Ca3 1 0.95055100 0.50000000 0.70070900 1.0
Zn Zn4 1 0.32963300 0.50000000 0.26534800 1.0
Zn Zn5 1 0.84211000 0.00000000 0.90330000 1.0
Zn Zn6 1 0.16613400 0.00000000 0.10899000 1.0
Zn Zn7 1 0.82963300 0.00000000 0.26534800 1.0
Zn Zn8 1 0.34211000 0.50000000 0.90330000 1.0
Zn Zn9 1 0.66613400 0.50000000 0.10899000 1.0
Ag Ag10 1 0.66200700 0.50000000 0.72076800 1.0
Ag Ag11 1 0.16200700 0.00000000 0.72076800 1.0
|
[
[
2.761928742118603,
1.0640852843285276,
5.330751359023905
],
[
3.5597544178700673,
4.217327507403092,
3.5073301817090052
],
[
4.785330785071672,
3.196628206533811,
6.5278433123539275
],
[
4.048181606086221,
1.1554827688125153,
2.391035600526406
],
[
2.2969020885656097,
4.096626287920371,
6.393564294074837
],
[
1.5031255081218446,
2.092579927229509,
2.3861778407674143
]
] |
[
[
4.275788580422457,
0,
1.8708425436680196
],
[
2.042620433753267,
5.274250359743087,
1.1531685476988498
],
[
0,
0,
5.8215534710265295
]
] |
[
20,
20,
30,
30,
30,
47
] |
[
1,
1,
1
] | -0.307647
| 0
| 0.000601
| 8
| 8
|
[
"Ag",
"Ca",
"Zn"
] |
mp-1522479
|
mp-1522479
|
Sr2YBiO6
|
# generated using pymatgen
data_Sr2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08940596
_cell_length_b 6.08940596
_cell_length_c 6.08940596
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YBiO6
_chemical_formula_sum 'Sr2 Y1 Bi1 O6'
_cell_volume 159.66502257
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Y Y2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 -0.00000000 0.00000000 1
O O4 1 0.75587205 0.24412795 0.24412795 1
O O5 1 0.24412795 0.75587205 0.75587205 1
O O6 1 0.75587205 0.24412795 0.75587205 1
O O7 1 0.24412795 0.75587205 0.24412795 1
O O8 1 0.75587205 0.75587205 0.24412795 1
O O9 1 0.24412795 0.24412795 0.75587205 1
|
# generated using pymatgen
data_Sr2YBiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.61172050
_cell_length_b 8.61172050
_cell_length_c 8.61172050
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2YBiO6
_chemical_formula_sum 'Sr8 Y4 Bi4 O24'
_cell_volume 638.66008928
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Y Y8 1 0.00000000 0.50000000 0.00000000 1.0
Y Y9 1 0.00000000 0.00000000 0.50000000 1.0
Y Y10 1 0.50000000 0.50000000 0.50000000 1.0
Y Y11 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
O O16 1 0.00000000 0.24412795 0.00000000 1.0
O O17 1 0.00000000 0.75587205 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.25587205 1.0
O O19 1 0.00000000 0.50000000 0.74412795 1.0
O O20 1 0.75587205 0.00000000 0.00000000 1.0
O O21 1 0.74412795 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.74412795 0.50000000 1.0
O O23 1 0.00000000 0.25587205 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.75587205 1.0
O O25 1 0.00000000 0.00000000 0.24412795 1.0
O O26 1 0.75587205 0.50000000 0.50000000 1.0
O O27 1 0.74412795 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.24412795 0.50000000 1.0
O O29 1 0.50000000 0.75587205 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.75587205 1.0
O O31 1 0.50000000 0.50000000 0.24412795 1.0
O O32 1 0.25587205 0.00000000 0.50000000 1.0
O O33 1 0.24412795 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.74412795 0.00000000 1.0
O O35 1 0.50000000 0.25587205 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.25587205 1.0
O O37 1 0.50000000 0.00000000 0.74412795 1.0
O O38 1 0.25587205 0.50000000 0.00000000 1.0
O O39 1 0.24412795 0.00000000 0.00000000 1.0
|
[
[
5.273580255316367,
3.728984359665688,
9.13410894
],
[
1.7578600851054558,
1.2429947865552293,
3.044702980000001
],
[
3.5157201702109115,
2.4859895731104587,
6.089405960000001
],
[
0,
0,
0
],
[
2.616145643032697,
3.7581800698112544,
4.5312971737325825
],
[
4.415294697389128,
1.2137990764096627,
7.64751474626742
],
[
4.415294697389128,
1.2137990764096627,
4.531297173732583
],
[
2.6161456430326977,
3.7581800698112544,
7.64751474626742
],
[
5.314869224567342,
3.758180069811254,
6.089405960000002
],
[
1.7165711158544825,
1.2137990764096622,
6.08940596
]
] |
[
[
5.273580255316367,
0,
3.044702980000001
],
[
1.757860085105456,
4.971979146220917,
3.0447029800000007
],
[
0,
0,
6.08940596
]
] |
[
38,
38,
39,
83,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.74491
| 2.0265
| 0.067037
| 225
| 225
|
[
"Bi",
"O",
"Sr",
"Y"
] |
mp-1541943
|
mp-1541943
|
Zn(CuO2)2
|
# generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66595445
_cell_length_b 6.66595445
_cell_length_c 6.66595445
_cell_angle_alpha 131.50722411
_cell_angle_beta 131.50722411
_cell_angle_gamma 71.00843522
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(CuO2)2
_chemical_formula_sum 'Zn2 Cu4 O8'
_cell_volume 162.65894527
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Zn Zn1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.37500000 0.62500000 0.25000000 1
Cu Cu3 1 0.87500000 0.62500000 0.25000000 1
Cu Cu4 1 0.37500000 0.12500000 0.75000000 1
Cu Cu5 1 0.37500000 0.62500000 0.75000000 1
O O6 1 0.14383600 0.37143000 0.77240500 1
O O7 1 0.62857000 0.40097500 0.77240500 1
O O8 1 0.62857000 0.85616400 0.22759500 1
O O9 1 0.60616400 0.87857000 0.72759500 1
O O10 1 0.15097500 0.87857000 0.27240500 1
O O11 1 0.12143000 0.84902500 0.72759500 1
O O12 1 0.59902500 0.37143000 0.22759500 1
O O13 1 0.12143000 0.39383600 0.27240500 1
|
# generated using pymatgen
data_Zn(CuO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47490000
_cell_length_b 5.47490000
_cell_length_c 10.85314401
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn(CuO2)2
_chemical_formula_sum 'Zn4 Cu8 O16'
_cell_volume 325.31789118
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.50000000 0.00000000 0.75000000 1.0
Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu4 1 0.00000000 0.25000000 0.62500000 1.0
Cu Cu5 1 0.75000000 0.50000000 0.87500000 1.0
Cu Cu6 1 0.00000000 0.75000000 0.62500000 1.0
Cu Cu7 1 0.25000000 0.50000000 0.87500000 1.0
Cu Cu8 1 0.50000000 0.75000000 0.12500000 1.0
Cu Cu9 1 0.25000000 0.00000000 0.37500000 1.0
Cu Cu10 1 0.50000000 0.25000000 0.12500000 1.0
Cu Cu11 1 0.75000000 0.00000000 0.37500000 1.0
O O12 1 0.77240550 0.00000000 0.62856950 1.0
O O13 1 0.50000000 0.27240550 0.87143050 1.0
O O14 1 0.50000000 0.72759450 0.87143050 1.0
O O15 1 0.22759450 0.50000000 0.62143050 1.0
O O16 1 0.77240550 0.50000000 0.62143050 1.0
O O17 1 0.00000000 0.72759450 0.87856950 1.0
O O18 1 0.22759450 0.00000000 0.62856950 1.0
O O19 1 0.00000000 0.27240550 0.87856950 1.0
O O20 1 0.27240550 0.50000000 0.12856950 1.0
O O21 1 0.00000000 0.77240550 0.37143050 1.0
O O22 1 0.00000000 0.22759450 0.37143050 1.0
O O23 1 0.72759450 0.00000000 0.12143050 1.0
O O24 1 0.27240550 0.00000000 0.12143050 1.0
O O25 1 0.50000000 0.22759450 0.37856950 1.0
O O26 1 0.72759450 0.50000000 0.12856950 1.0
O O27 1 0.50000000 0.77240550 0.37856950 1.0
|
[
[
0,
0,
0
],
[
3.490803750365174,
1.2220404664760267,
1.0846472770958773
],
[
1.7454018751825873,
0.6110202332380132,
3.8753008635479387
],
[
3.7350616099897076,
3.0551011661900667,
-1.7060063095752984
],
[
1.2390877270280947,
3.0551011661900667,
2.7511358892672053
],
[
1.2390877270280947,
3.0551011661900667,
-0.581841335732795
],
[
0.3419002581329907,
1.815614850014628,
3.793387361202095
],
[
2.2708117019169807,
4.185073103921789,
-1.6240906383534939
],
[
2.7317499761138673,
1.960030704180899,
-0.6006799950222496
],
[
2.1362751959231985,
4.294587482365506,
1.708884417332315
],
[
-0.13600552832792562,
4.294592370527371,
2.732303895513607
],
[
0.20736375213920857,
1.9251292284583437,
0.4604079668879044
],
[
2.6141809823841147,
1.8156099618527628,
2.7699678830208025
],
[
-0.2535745220576783,
4.150171628199234,
-0.5630026764433397
]
] |
[
[
4.991947765923227,
0,
-2.248329947685008
],
[
-1.0126282963089848,
4.888161865904107,
-2.248329948561467
],
[
0,
0,
6.66595445
]
] |
[
30,
30,
29,
29,
29,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.129661
| 0.4173
| 0
| 141
| 141
|
[
"Cu",
"O",
"Zn"
] |
mp-754043
|
mp-754043
|
NaLuO2
|
# generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.99042205
_cell_length_b 5.99042205
_cell_length_c 5.99042205
_cell_angle_alpha 135.52918234
_cell_angle_beta 135.52918234
_cell_angle_gamma 64.70907266
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLuO2
_chemical_formula_sum 'Na2 Lu2 O4'
_cell_volume 104.01447609
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.25000000 0.75000000 0.50000000 1
Na Na1 1 0.50000000 0.50000000 0.00000000 1
Lu Lu2 1 0.75000000 0.25000000 0.50000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.97017100 0.47017100 0.50000000 1
O O5 1 0.77982900 0.77982900 0.00000000 1
O O6 1 0.22017100 0.22017100 0.00000000 1
O O7 1 0.52982900 0.02982900 0.50000000 1
|
# generated using pymatgen
data_NaLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.53370600
_cell_length_b 4.53370600
_cell_length_c 10.12085200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLuO2
_chemical_formula_sum 'Na4 Lu4 O8'
_cell_volume 208.02895210
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.50000000 0.75000000 1.0
Na Na1 1 0.50000000 0.50000000 0.00000000 1.0
Na Na2 1 0.50000000 0.00000000 0.25000000 1.0
Na Na3 1 0.00000000 0.00000000 0.50000000 1.0
Lu Lu4 1 0.50000000 0.00000000 0.75000000 1.0
Lu Lu5 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu6 1 0.00000000 0.50000000 0.25000000 1.0
Lu Lu7 1 0.50000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.00000000 0.52982900 1.0
O O9 1 0.50000000 0.50000000 0.72017100 1.0
O O10 1 0.00000000 0.00000000 0.77982900 1.0
O O11 1 0.50000000 0.00000000 0.97017100 1.0
O O12 1 0.00000000 0.50000000 0.02982900 1.0
O O13 1 0.00000000 0.00000000 0.22017100 1.0
O O14 1 0.50000000 0.50000000 0.27982900 1.0
O O15 1 0.00000000 0.50000000 0.47017100 1.0
|
[
[
0.5231170660572665,
3.1031560371387523,
1.279598175164985
],
[
1.7475999029252214,
2.0687706914258346,
-1.7156128498392267
],
[
2.972082739793176,
1.0343853457129175,
1.2795981751565615
],
[
0,
0,
0
],
[
3.7416243762470742,
1.9453519695167523,
3.1619762079737566
],
[
2.725658169396545,
3.226574759047834,
0.6768183175043514
],
[
0.769541636453898,
0.910966623803835,
1.8823780328171953
],
[
2.2025411033392785,
0.12341872190908225,
-0.602779857660634
]
] |
[
[
4.196565576661131,
0,
-1.7156128498476504
],
[
-0.7013657708106883,
4.137541382851669,
-1.715612849830803
],
[
0,
0,
5.99042205
]
] |
[
11,
11,
71,
71,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.219564
| 4.3067
| 0.026078
| 141
| 141
|
[
"Lu",
"Na",
"O"
] |
mp-867900
|
mp-867900
|
DyCdRh2
|
# generated using pymatgen
data_DyCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.70470951
_cell_length_b 4.70470951
_cell_length_c 4.70470951
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCdRh2
_chemical_formula_sum 'Dy1 Cd1 Rh2'
_cell_volume 73.63485616
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.75000000 0.75000000 0.75000000 1
Rh Rh3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_DyCdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.65346400
_cell_length_b 6.65346400
_cell_length_c 6.65346400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyCdRh2
_chemical_formula_sum 'Dy4 Cd4 Rh8'
_cell_volume 294.53942413
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy2 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd5 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd6 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.25000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
0,
0,
0
],
[
2.7162653020574923,
1.9206896145865777,
4.704709509999999
],
[
1.3581326510287457,
0.9603448072932893,
2.3523547550000004
],
[
4.074397953086238,
2.8810344218798676,
7.057064264999999
]
] |
[
[
4.074397953086238,
0,
2.3523547550000004
],
[
1.3581326510287453,
3.841379229173157,
2.352354755
],
[
0,
0,
4.704709509999999
]
] |
[
66,
48,
45,
45
] |
[
1,
1,
1
] | -0.567277
| 0
| 0
| 225
| 225
|
[
"Cd",
"Dy",
"Rh"
] |
mp-568322
|
mp-568322
|
Sr3Li3(NiN)4
|
# generated using pymatgen
data_Sr3Li3(NiN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.33644220
_cell_length_b 9.33644220
_cell_length_c 9.33644220
_cell_angle_alpha 154.92766998
_cell_angle_beta 135.57166555
_cell_angle_gamma 51.69115738
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Li3(NiN)4
_chemical_formula_sum 'Sr3 Li3 Ni4 N4'
_cell_volume 240.42335259
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.78185000 0.78185000 0.00000000 1
Sr Sr1 1 0.21815000 0.21815000 0.00000000 1
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1
Li Li3 1 0.61586300 0.11586300 0.50000000 1
Li Li4 1 0.38413700 0.88413700 0.50000000 1
Li Li5 1 0.50000000 0.50000000 0.00000000 1
Ni Ni6 1 0.63023900 0.38027700 0.24996200 1
Ni Ni7 1 0.13031600 0.38027700 0.75003800 1
Ni Ni8 1 0.36976100 0.61972300 0.75003800 1
Ni Ni9 1 0.86968400 0.61972300 0.24996200 1
N N10 1 0.88360300 0.38360300 0.50000000 1
N N11 1 0.11639700 0.61639700 0.50000000 1
N N12 1 0.37947900 0.37947900 0.00000000 1
N N13 1 0.62052100 0.62052100 0.00000000 1
|
# generated using pymatgen
data_Sr3Li3(NiN)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.05305800
_cell_length_b 7.05965200
_cell_length_c 16.80507799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Li3(NiN)4
_chemical_formula_sum 'Sr6 Li6 Ni8 N8'
_cell_volume 480.84670471
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21815000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.28185000 1.0
Sr Sr2 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.71815000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.78185000 1.0
Sr Sr5 1 0.50000000 0.50000000 0.50000000 1.0
Li Li6 1 0.50000000 0.00000000 0.38413700 1.0
Li Li7 1 0.00000000 0.50000000 0.11586300 1.0
Li Li8 1 0.50000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.50000000 0.88413700 1.0
Li Li10 1 0.50000000 0.00000000 0.61586300 1.0
Li Li11 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni12 1 0.50000000 0.74996200 0.11972300 1.0
Ni Ni13 1 0.50000000 0.25003800 0.11972300 1.0
Ni Ni14 1 0.00000000 0.75003800 0.38027700 1.0
Ni Ni15 1 0.00000000 0.24996200 0.38027700 1.0
Ni Ni16 1 0.00000000 0.24996200 0.61972300 1.0
Ni Ni17 1 0.00000000 0.75003800 0.61972300 1.0
Ni Ni18 1 0.50000000 0.25003800 0.88027700 1.0
Ni Ni19 1 0.50000000 0.74996200 0.88027700 1.0
N N20 1 0.50000000 0.00000000 0.11639700 1.0
N N21 1 0.00000000 0.50000000 0.38360300 1.0
N N22 1 0.50000000 0.50000000 0.12052100 1.0
N N23 1 0.00000000 0.00000000 0.37947900 1.0
N N24 1 0.00000000 0.50000000 0.61639700 1.0
N N25 1 0.50000000 0.00000000 0.88360300 1.0
N N26 1 0.00000000 0.00000000 0.62052100 1.0
N N27 1 0.50000000 0.50000000 0.87947900 1.0
|
[
[
0.7336275520384744,
1.4198647724579234,
3.2993232958563357
],
[
2.629322491685909,
5.0887979479542835,
2.4883385419907333
],
[
0,
0,
0
],
[
3.270048460391022,
2.500218171430983,
5.369858064662189
],
[
0.09290158333336157,
4.008444548981224,
0.4178037731848839
],
[
1.6814750218621919,
3.2543313602061037,
-1.7743901810764642
],
[
2.232444886506128,
2.406649636162338,
0.7034716495805321
],
[
1.9357467304378393,
5.66047982933897,
-0.6308515839489686
],
[
1.130505157218255,
4.102013084249869,
5.08419018826654
],
[
1.4272033132865438,
0.8481828910732364,
6.41851342179604
],
[
2.369652215684256,
0.7575888146678196,
1.3205304495690124
],
[
0.9932978280401273,
5.751073905744387,
4.467131388278059
],
[
2.0867811240818983,
4.0387618999329025,
0.0483819616689029
],
[
1.2761689196424857,
2.4699008204793036,
5.73927987617817
]
] |
[
[
3.956429838889737,
0,
-0.8797397762485436
],
[
-0.5934797951653542,
6.508662720412207,
-2.6690405859043844
],
[
0,
0,
9.3364422
]
] |
[
38,
38,
38,
3,
3,
3,
28,
28,
28,
28,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.610823
| 0
| 0
| 71
| 71
|
[
"Li",
"N",
"Ni",
"Sr"
] |
mp-1206728
|
mp-1206728
|
TbHg2
|
# generated using pymatgen
data_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97035998
_cell_length_b 4.97035998
_cell_length_c 3.46752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999970
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg2
_chemical_formula_sum 'Tb1 Hg2'
_cell_volume 74.18667745
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.33333300 0.66666700 0.51482100 1
Hg Hg2 1 0.66666700 0.33333300 0.48517900 1
|
# generated using pymatgen
data_TbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97035998
_cell_length_b 4.97035998
_cell_length_c 3.46752500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbHg2
_chemical_formula_sum 'Tb1 Hg2'
_cell_volume 74.18667730
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Hg Hg1 1 0.33333333 0.66666667 0.51482100 1.0
Hg Hg2 1 0.66666667 0.33333333 0.48517900 1.0
|
[
[
0,
0,
0
],
[
1.6823703119750013,
2.869638681097257,
-1.5025393465916508e-8
],
[
1.7851546880250004,
1.4348193405486291,
2.4851799824873027
]
] |
[
[
3.467525,
0,
2.123246696106713e-16
],
[
1.6479913247518458e-15,
4.304458021645885,
-2.4851800125380903
],
[
0,
0,
4.97035998
]
] |
[
65,
80,
80
] |
[
1,
1,
1
] | -0.390265
| 0
| 0.011256
| 164
| 164
|
[
"Hg",
"Tb"
] |
mp-28558
|
mp-28558
|
RbGeBr3
|
# generated using pymatgen
data_RbGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78259900
_cell_length_b 8.36803900
_cell_length_c 11.40551700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeBr3
_chemical_formula_sum 'Rb4 Ge4 Br12'
_cell_volume 742.78534340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97493100 0.42247500 0.74941400 1
Rb Rb1 1 0.47493100 0.07752500 0.24941400 1
Rb Rb2 1 0.52506900 0.92247500 0.74941400 1
Rb Rb3 1 0.02506900 0.57752500 0.24941400 1
Ge Ge4 1 0.48371600 0.46922000 0.51905800 1
Ge Ge5 1 0.51628400 0.53078000 0.01905800 1
Ge Ge6 1 0.01628400 0.96922000 0.51905800 1
Ge Ge7 1 0.98371600 0.03078000 0.01905800 1
Br Br8 1 0.32368100 0.78128200 0.03742900 1
Br Br9 1 0.17631900 0.28128200 0.03742900 1
Br Br10 1 0.82368100 0.71871800 0.53742900 1
Br Br11 1 0.29275100 0.81626700 0.46886100 1
Br Br12 1 0.20724900 0.31626700 0.46886100 1
Br Br13 1 0.79275200 0.68373300 0.96886100 1
Br Br14 1 0.42815200 0.49888100 0.74043700 1
Br Br15 1 0.70724800 0.18373300 0.96886100 1
Br Br16 1 0.92815200 0.00111900 0.24043700 1
Br Br17 1 0.57184800 0.50111900 0.24043700 1
Br Br18 1 0.07184800 0.99888100 0.74043700 1
Br Br19 1 0.67631900 0.21871800 0.53742900 1
|
# generated using pymatgen
data_RbGeBr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78259900
_cell_length_b 8.36803900
_cell_length_c 11.40551700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbGeBr3
_chemical_formula_sum 'Rb4 Ge4 Br12'
_cell_volume 742.78534340
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.97493100 0.42247500 0.25058600 1.0
Rb Rb1 1 0.47493100 0.07752500 0.75058600 1.0
Rb Rb2 1 0.52506900 0.92247500 0.25058600 1.0
Rb Rb3 1 0.02506900 0.57752500 0.75058600 1.0
Ge Ge4 1 0.48371600 0.46922000 0.48094200 1.0
Ge Ge5 1 0.51628400 0.53078000 0.98094200 1.0
Ge Ge6 1 0.01628400 0.96922000 0.48094200 1.0
Ge Ge7 1 0.98371600 0.03078000 0.98094200 1.0
Br Br8 1 0.32368100 0.78128200 0.96257100 1.0
Br Br9 1 0.17631900 0.28128200 0.96257100 1.0
Br Br10 1 0.82368100 0.71871800 0.46257100 1.0
Br Br11 1 0.29275100 0.81626700 0.53113900 1.0
Br Br12 1 0.20724900 0.31626700 0.53113900 1.0
Br Br13 1 0.79275100 0.68373300 0.03113900 1.0
Br Br14 1 0.42815200 0.49888100 0.25956300 1.0
Br Br15 1 0.70724900 0.18373300 0.03113900 1.0
Br Br16 1 0.92815200 0.00111900 0.75956300 1.0
Br Br17 1 0.57184800 0.50111900 0.75956300 1.0
Br Br18 1 0.07184800 0.99888100 0.25956300 1.0
Br Br19 1 0.67631900 0.21871800 0.46257100 1.0
|
[
[
7.587497025669,
3.5352872765249996,
8.547454117038
],
[
3.696197525669,
0.6487322234749999,
2.844695617038
],
[
4.086401474330999,
7.719306776525,
8.547454117038
],
[
0.1951019743309997,
4.832751723474999,
2.844695617038
],
[
3.7645676578839997,
3.92645125958,
5.9201248429860005
],
[
4.018031342116,
4.44158774042,
0.2173663429860005
],
[
0.1267318421159995,
8.11047075958,
5.9201248429860005
],
[
7.655867157884001,
0.25756824042,
0.21736634298600047
],
[
2.5190794269189998,
6.537798245998,
0.4268970957930005
],
[
1.372220073081,
2.3537787459979995,
0.42689709579300017
],
[
6.410378926919,
6.014260254001999,
6.129655595793001
],
[
2.2783636398489997,
6.830554090412999,
5.347602106137001
],
[
1.6129358601509998,
2.646534590413,
5.347602106137001
],
[
6.169670922448001,
5.721504409587,
11.050360606137
],
[
3.3321353270479994,
4.174655664359,
8.445066790929001
],
[
5.504227577552,
1.537484909587,
11.050360606137
],
[
7.223434827048,
0.009363835640999999,
2.7423082909290004
],
[
4.450463672952,
4.193383335640999,
2.7423082909290004
],
[
0.5591641729519994,
8.358675164359,
8.445066790929001
],
[
5.263519573081,
1.8302407540019998,
6.129655595793
]
] |
[
[
7.782599,
0,
4.765467477198697e-16
],
[
-5.123946088245109e-16,
8.368039,
5.123946088245109e-16
],
[
0,
0,
11.405517
]
] |
[
37,
37,
37,
37,
32,
32,
32,
32,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.416835
| 1.9851
| 0
| 33
| 33
|
[
"Br",
"Ge",
"Rb"
] |
mp-758857
|
mp-758857
|
VOF2
|
# generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21209600
_cell_length_b 5.26148209
_cell_length_c 9.34178373
_cell_angle_alpha 74.97388830
_cell_angle_beta 74.66598461
_cell_angle_gamma 60.70708003
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF2
_chemical_formula_sum 'V4 O4 F8'
_cell_volume 212.88680428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99717400 0.00352100 0.00210200 1
V V1 1 0.22260800 0.25812500 0.24610600 1
V V2 1 0.53156000 0.51727900 0.50034400 1
V V3 1 0.77376300 0.74921400 0.75630500 1
O O4 1 0.05864700 0.20403100 0.13019500 1
O O5 1 0.55012200 0.68596200 0.62308500 1
O O6 1 0.94026200 0.80282000 0.86941400 1
O O7 1 0.85632300 0.45776000 0.38069200 1
F F8 1 0.28492700 0.86576100 0.37970900 1
F F9 1 0.36790300 0.97013800 0.86790200 1
F F10 1 0.21998000 0.62445400 0.12599000 1
F F11 1 0.13573600 0.52877100 0.62107700 1
F F12 1 0.44347600 0.29573700 0.37524000 1
F F13 1 0.77883900 0.38053100 0.87548900 1
F F14 1 0.62759000 0.03472200 0.13348900 1
F F15 1 0.71109200 0.12117700 0.61286000 1
|
# generated using pymatgen
data_VOF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21209600
_cell_length_b 5.26148209
_cell_length_c 9.34178373
_cell_angle_alpha 74.97388830
_cell_angle_beta 74.66598461
_cell_angle_gamma 60.70708003
_symmetry_Int_Tables_number 1
_chemical_formula_structural VOF2
_chemical_formula_sum 'V4 O4 F8'
_cell_volume 212.88680433
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99717400 0.00352100 0.00210200 1.0
V V1 1 0.22260800 0.25812500 0.24610600 1.0
V V2 1 0.53156000 0.51727900 0.50034400 1.0
V V3 1 0.77376300 0.74921400 0.75630500 1.0
O O4 1 0.05864700 0.20403100 0.13019500 1.0
O O5 1 0.55012200 0.68596200 0.62308500 1.0
O O6 1 0.94026200 0.80282000 0.86941400 1.0
O O7 1 0.85632300 0.45776000 0.38069200 1.0
F F8 1 0.28492700 0.86576100 0.37970900 1.0
F F9 1 0.36790300 0.97013800 0.86790200 1.0
F F10 1 0.21998000 0.62445400 0.12599000 1.0
F F11 1 0.13573600 0.52877100 0.62107700 1.0
F F12 1 0.44347600 0.29573700 0.37524000 1.0
F F13 1 0.77883900 0.38053100 0.87548900 1.0
F F14 1 0.62759000 0.03472200 0.13348900 1.0
F F15 1 0.71109200 0.12117700 0.61286000 1.0
|
[
[
5.02042517328776,
0.01596302097897261,
1.3988603362230152
],
[
1.7114226765145666,
1.1702512894624553,
2.9579983662471205
],
[
3.859219511601413,
2.345167716268666,
6.112377087280364
],
[
5.6090236543691745,
3.396682419693265,
9.153721377068555
],
[
0.7631031270181684,
0.9250074221416531,
1.5754038266936687
],
[
4.339699389397696,
3.1099192833791562,
7.5146796838082395
],
[
6.5689804803865695,
3.6397138603631896,
10.512972729978841
],
[
5.355042865851239,
2.0753287371015343,
5.361050904109136
],
[
3.4193754418805677,
3.9250670280534807,
5.120852811572968
],
[
4.076034234002542,
4.3982769799768615,
9.938192779532164
],
[
2.5390456787478635,
2.831062852145232,
2.331983364553028
],
[
1.8959685095802439,
2.397268550432356,
6.710344176888227
],
[
2.907956983309966,
1.340771353382114,
4.520072250374085
],
[
4.788302520609762,
1.7251986186167072,
9.771192891475287
],
[
3.2343087533919883,
0.1574177831388489,
2.159406609291551
],
[
3.852475250163542,
0.5493754595765306,
6.870611174486512
]
] |
[
[
5.0265484689343,
0,
1.3783160750242507
],
[
2.295294043358992,
4.533661169830335,
1.3640877666353222
],
[
0,
0,
9.34178373
]
] |
[
23,
23,
23,
23,
8,
8,
8,
8,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.843235
| 1.0643
| 0.017108
| 1
| 1
|
[
"F",
"O",
"V"
] |
mp-567942
|
mp-567942
|
Cs2ReCl6
|
# generated using pymatgen
data_Cs2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55375587
_cell_length_b 7.55375587
_cell_length_c 7.55375587
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ReCl6
_chemical_formula_sum 'Cs2 Re1 Cl6'
_cell_volume 304.77113796
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re2 1 0.00000000 0.00000000 0.00000000 1
Cl Cl3 1 0.77698600 0.22301400 0.22301400 1
Cl Cl4 1 0.22301400 0.77698600 0.22301400 1
Cl Cl5 1 0.22301400 0.77698600 0.77698600 1
Cl Cl6 1 0.77698600 0.77698600 0.22301400 1
Cl Cl7 1 0.22301400 0.22301400 0.77698600 1
Cl Cl8 1 0.77698600 0.22301400 0.77698600 1
|
# generated using pymatgen
data_Cs2ReCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.68262400
_cell_length_b 10.68262400
_cell_length_c 10.68262400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2ReCl6
_chemical_formula_sum 'Cs8 Re4 Cl24'
_cell_volume 1219.08455123
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Re Re8 1 0.00000000 0.00000000 0.00000000 1.0
Re Re9 1 0.00000000 0.50000000 0.50000000 1.0
Re Re10 1 0.50000000 0.00000000 0.50000000 1.0
Re Re11 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl12 1 0.00000000 0.22301400 0.00000000 1.0
Cl Cl13 1 0.00000000 0.50000000 0.72301400 1.0
Cl Cl14 1 0.00000000 0.77698600 0.00000000 1.0
Cl Cl15 1 0.77698600 0.00000000 0.00000000 1.0
Cl Cl16 1 0.72301400 0.50000000 0.00000000 1.0
Cl Cl17 1 0.00000000 0.50000000 0.27698600 1.0
Cl Cl18 1 0.00000000 0.72301400 0.50000000 1.0
Cl Cl19 1 0.00000000 0.00000000 0.22301400 1.0
Cl Cl20 1 0.00000000 0.27698600 0.50000000 1.0
Cl Cl21 1 0.77698600 0.50000000 0.50000000 1.0
Cl Cl22 1 0.72301400 0.00000000 0.50000000 1.0
Cl Cl23 1 0.00000000 0.00000000 0.77698600 1.0
Cl Cl24 1 0.50000000 0.22301400 0.50000000 1.0
Cl Cl25 1 0.50000000 0.50000000 0.22301400 1.0
Cl Cl26 1 0.50000000 0.77698600 0.50000000 1.0
Cl Cl27 1 0.27698600 0.00000000 0.50000000 1.0
Cl Cl28 1 0.22301400 0.50000000 0.50000000 1.0
Cl Cl29 1 0.50000000 0.50000000 0.77698600 1.0
Cl Cl30 1 0.50000000 0.72301400 0.00000000 1.0
Cl Cl31 1 0.50000000 0.00000000 0.72301400 1.0
Cl Cl32 1 0.50000000 0.27698600 0.00000000 1.0
Cl Cl33 1 0.27698600 0.50000000 0.00000000 1.0
Cl Cl34 1 0.22301400 0.00000000 0.00000000 1.0
Cl Cl35 1 0.50000000 0.00000000 0.27698600 1.0
|
[
[
2.18058149246861,
1.5419039602544333,
3.7768779349999995
],
[
6.541744477405823,
4.625711880763303,
11.330633805
],
[
0,
0,
0
],
[
3.1531818943913956,
4.7921511618490085,
5.46147124659218
],
[
3.1531818943913956,
4.792151161849008,
9.646040493407819
],
[
5.5691440754830355,
1.3754646791687288,
9.646040493407819
],
[
6.777125166028853,
4.792151161849007,
7.55375587
],
[
1.9452008038455761,
1.3754646791687295,
7.553755869999998
],
[
5.5691440754830355,
1.3754646791687288,
5.46147124659218
]
] |
[
[
6.541744477405822,
0,
3.7768779350000004
],
[
2.1805814924686078,
6.167615841017739,
3.776877935
],
[
0,
0,
7.553755869999998
]
] |
[
55,
55,
75,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.744023
| 1.2804
| 0
| 225
| 225
|
[
"Cl",
"Cs",
"Re"
] |
mp-5323
|
mp-5323
|
CeAlO3
|
# generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78616200
_cell_length_b 3.78616200
_cell_length_c 3.78616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce1 Al1 O3'
_cell_volume 54.27471818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1
Al Al1 1 0.00000000 0.00000000 0.00000000 1
O O2 1 0.00000000 0.50000000 0.00000000 1
O O3 1 0.50000000 0.00000000 0.00000000 1
O O4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CeAlO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78616200
_cell_length_b 3.78616200
_cell_length_c 3.78616200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeAlO3
_chemical_formula_sum 'Ce1 Al1 O3'
_cell_volume 54.27471818
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ce Ce0 1 0.50000000 0.50000000 0.50000000 1.0
Al Al1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.00000000 0.50000000 0.00000000 1.0
O O3 1 0.50000000 0.00000000 0.00000000 1.0
O O4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
1.8930809999999998,
1.893081,
1.8930810000000002
],
[
0,
0,
0
],
[
-1.1591777935883353e-16,
1.893081,
1.1591777935883353e-16
],
[
1.893081,
0,
1.1591777935883353e-16
],
[
0,
0,
1.893081
]
] |
[
[
3.786162,
0,
2.3183555871766705e-16
],
[
-2.3183555871766705e-16,
3.786162,
2.3183555871766705e-16
],
[
0,
0,
3.786162
]
] |
[
58,
13,
8,
8,
8
] |
[
1,
1,
1
] | -3.602373
| 0.0113
| 0.018737
| 221
| 221
|
[
"Ce",
"Al",
"O"
] |
mp-1187125
|
mp-1187125
|
Sr2TlIn
|
# generated using pymatgen
data_Sr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83405238
_cell_length_b 5.83405238
_cell_length_c 5.83405238
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TlIn
_chemical_formula_sum 'Sr2 Tl1 In1'
_cell_volume 140.40933239
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.25000000 0.25000000 0.25000000 1
Sr Sr1 1 0.75000000 0.75000000 0.75000000 1
Tl Tl2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Sr2TlIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.25059600
_cell_length_b 8.25059600
_cell_length_c 8.25059600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TlIn
_chemical_formula_sum 'Sr8 Tl4 In4'
_cell_volume 561.63732942
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.75000000 0.25000000 0.75000000 1.0
Sr Sr1 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr2 1 0.75000000 0.75000000 0.25000000 1.0
Sr Sr3 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr4 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.75000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Tl Tl8 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl9 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl10 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
5.052437568089064,
3.5726128659174465,
8.75107857
],
[
1.6841458560296858,
1.1908709553058154,
2.9170261899999996
],
[
0,
0,
0
],
[
3.368291712059376,
2.381741910611631,
5.834052380000001
]
] |
[
[
5.052437568089065,
0,
2.9170261900000005
],
[
1.6841458560296871,
4.763483821223262,
2.9170261900000014
],
[
0,
0,
5.834052379999999
]
] |
[
38,
38,
81,
49
] |
[
1,
1,
1
] | -0.424598
| 0
| 0.003278
| 225
| 225
|
[
"In",
"Sr",
"Tl"
] |
mp-12466
|
mp-12466
|
Fe(PdSe)2
|
# generated using pymatgen
data_Fe(PdSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63512346
_cell_length_b 6.63512346
_cell_length_c 6.63512346
_cell_angle_alpha 134.80299141
_cell_angle_beta 126.72001923
_cell_angle_gamma 72.38757993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(PdSe)2
_chemical_formula_sum 'Fe2 Pd4 Se4'
_cell_volume 162.47281397
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.00000000 0.75000000 0.75000000 1
Fe Fe1 1 0.00000000 0.25000000 0.25000000 1
Pd Pd2 1 0.26871100 0.88869000 0.38002100 1
Pd Pd3 1 0.73128900 0.11131000 0.61997900 1
Pd Pd4 1 0.49133100 0.61131000 0.88002100 1
Pd Pd5 1 0.50866900 0.38869000 0.11997900 1
Se Se6 1 0.94212400 0.64393500 0.29818900 1
Se Se7 1 0.05787600 0.35606500 0.70181100 1
Se Se8 1 0.34574600 0.14393500 0.20181100 1
Se Se9 1 0.65425400 0.85606500 0.79818900 1
|
# generated using pymatgen
data_Fe(PdSe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09937400
_cell_length_b 5.95015400
_cell_length_c 10.70941200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe(PdSe)2
_chemical_formula_sum 'Fe4 Pd8 Se8'
_cell_volume 324.94562828
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.25000000 0.00000000 0.00000000 1.0
Fe Fe1 1 0.75000000 0.00000000 0.00000000 1.0
Fe Fe2 1 0.75000000 0.50000000 0.50000000 1.0
Fe Fe3 1 0.25000000 0.50000000 0.50000000 1.0
Pd Pd4 1 0.50000000 0.38002100 0.88869000 1.0
Pd Pd5 1 0.00000000 0.11997900 0.61131000 1.0
Pd Pd6 1 0.50000000 0.88002100 0.61131000 1.0
Pd Pd7 1 0.00000000 0.61997900 0.88869000 1.0
Pd Pd8 1 0.00000000 0.88002100 0.38869000 1.0
Pd Pd9 1 0.50000000 0.61997900 0.11131000 1.0
Pd Pd10 1 0.00000000 0.38002100 0.11131000 1.0
Pd Pd11 1 0.50000000 0.11997900 0.38869000 1.0
Se Se12 1 0.50000000 0.29818900 0.64393500 1.0
Se Se13 1 0.00000000 0.20181100 0.85606500 1.0
Se Se14 1 0.00000000 0.70181100 0.64393500 1.0
Se Se15 1 0.50000000 0.79818900 0.85606500 1.0
Se Se16 1 0.00000000 0.79818900 0.14393500 1.0
Se Se17 1 0.50000000 0.70181100 0.35606500 1.0
Se Se18 1 0.50000000 0.20181100 0.14393500 1.0
Se Se19 1 0.00000000 0.29818900 0.35606500 1.0
|
[
[
3.530884001312372,
7.196916962657688e-17,
5.1654664500058285
],
[
0.06648335854291165,
5.201271307110771,
3.4772894956638996
],
[
-0.28805006377831327,
3.803632492905729,
-0.692046751262909
],
[
3.8854174236335974,
1.3976388142050424,
2.6996792369326363
],
[
1.2650266821122853,
2.6457254745167287,
3.039255040115983
],
[
2.332340677743,
2.555545832594042,
-1.0316225544462554
],
[
1.612028925942098,
0.3010287781703432,
3.8729357297352585
],
[
1.9853384339131865,
4.900242528940428,
-1.8653032440655313
],
[
3.3036869595732266,
3.4029525577624495,
1.3020587218584108
],
[
0.2936804002820577,
1.7983187493483206,
0.7055737638113182
]
] |
[
[
4.707845335083163,
0,
-1.9595426799922289
],
[
-1.110477975227879,
5.201271307110771,
-2.667948294338044
],
[
0,
0,
6.635123460000001
]
] |
[
26,
26,
46,
46,
46,
46,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.453657
| 0
| 0.004706
| 72
| 72
|
[
"Fe",
"Pd",
"Se"
] |
mp-580731
|
mp-580731
|
Eu(Ni2B)6
|
# generated using pymatgen
data_Eu(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.03505607
_cell_length_b 6.03505607
_cell_length_c 6.03505659
_cell_angle_alpha 104.30943637
_cell_angle_beta 104.30943637
_cell_angle_gamma 104.30943660
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Ni2B)6
_chemical_formula_sum 'Eu1 Ni12 B6'
_cell_volume 194.94169656
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1
Ni Ni1 1 0.81244500 0.54197600 0.54197600 1
Ni Ni2 1 0.50000000 0.86886400 0.13113600 1
Ni Ni3 1 0.13113600 0.50000000 0.86886400 1
Ni Ni4 1 0.13113600 0.86886400 0.50000000 1
Ni Ni5 1 0.86886400 0.50000000 0.13113600 1
Ni Ni6 1 0.54197600 0.54197600 0.81244500 1
Ni Ni7 1 0.50000000 0.13113600 0.86886400 1
Ni Ni8 1 0.45802400 0.45802400 0.18755500 1
Ni Ni9 1 0.86886400 0.13113600 0.50000000 1
Ni Ni10 1 0.18755500 0.45802400 0.45802400 1
Ni Ni11 1 0.45802400 0.18755500 0.45802400 1
Ni Ni12 1 0.54197600 0.81244500 0.54197600 1
B B13 1 0.23376700 0.66292000 0.23376700 1
B B14 1 0.76623300 0.76623300 0.33708000 1
B B15 1 0.33708000 0.76623300 0.76623300 1
B B16 1 0.66292000 0.23376700 0.23376700 1
B B17 1 0.23376700 0.23376700 0.66292000 1
B B18 1 0.76623300 0.33708000 0.76623300 1
|
# generated using pymatgen
data_Eu(Ni2B)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.53141019
_cell_length_b 9.53141019
_cell_length_c 7.43328933
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(Ni2B)6
_chemical_formula_sum 'Eu3 Ni36 B18'
_cell_volume 584.82508054
_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
Eu Eu0 1 0.00000000 0.00000000 0.00000000 1.0
Eu Eu1 1 0.66666667 0.33333333 0.33333333 1.0
Eu Eu2 1 0.33333333 0.66666667 0.66666667 1.0
Ni Ni3 1 0.18031267 0.09015633 0.63213233 1.0
Ni Ni4 1 0.00000000 0.36886400 0.50000000 1.0
Ni Ni5 1 0.63113600 0.63113600 0.50000000 1.0
Ni Ni6 1 0.63113600 0.00000000 0.50000000 1.0
Ni Ni7 1 0.36886400 0.36886400 0.50000000 1.0
Ni Ni8 1 0.90984367 0.81968733 0.63213233 1.0
Ni Ni9 1 0.00000000 0.63113600 0.50000000 1.0
Ni Ni10 1 0.09015633 0.18031267 0.36786767 1.0
Ni Ni11 1 0.36886400 0.00000000 0.50000000 1.0
Ni Ni12 1 0.81968733 0.90984367 0.36786767 1.0
Ni Ni13 1 0.09015633 0.90984367 0.36786767 1.0
Ni Ni14 1 0.90984367 0.09015633 0.63213233 1.0
Ni Ni15 1 0.84697933 0.42348967 0.96546567 1.0
Ni Ni16 1 0.66666667 0.70219733 0.83333333 1.0
Ni Ni17 1 0.29780267 0.96446933 0.83333333 1.0
Ni Ni18 1 0.29780267 0.33333333 0.83333333 1.0
Ni Ni19 1 0.03553067 0.70219733 0.83333333 1.0
Ni Ni20 1 0.57651033 0.15302067 0.96546567 1.0
Ni Ni21 1 0.66666667 0.96446933 0.83333333 1.0
Ni Ni22 1 0.75682300 0.51364600 0.70120100 1.0
Ni Ni23 1 0.03553067 0.33333333 0.83333333 1.0
Ni Ni24 1 0.48635400 0.24317700 0.70120100 1.0
Ni Ni25 1 0.75682300 0.24317700 0.70120100 1.0
Ni Ni26 1 0.57651033 0.42348967 0.96546567 1.0
Ni Ni27 1 0.51364600 0.75682300 0.29879900 1.0
Ni Ni28 1 0.33333333 0.03553067 0.16666667 1.0
Ni Ni29 1 0.96446933 0.29780267 0.16666667 1.0
Ni Ni30 1 0.96446933 0.66666667 0.16666667 1.0
Ni Ni31 1 0.70219733 0.03553067 0.16666667 1.0
Ni Ni32 1 0.24317700 0.48635400 0.29879900 1.0
Ni Ni33 1 0.33333333 0.29780267 0.16666667 1.0
Ni Ni34 1 0.42348967 0.84697933 0.03453433 1.0
Ni Ni35 1 0.70219733 0.66666667 0.16666667 1.0
Ni Ni36 1 0.15302067 0.57651033 0.03453433 1.0
Ni Ni37 1 0.42348967 0.57651033 0.03453433 1.0
Ni Ni38 1 0.24317700 0.75682300 0.29879900 1.0
B B39 1 0.85694900 0.14305100 0.37681800 1.0
B B40 1 0.14305100 0.28610200 0.62318200 1.0
B B41 1 0.71389800 0.85694900 0.62318200 1.0
B B42 1 0.28610200 0.14305100 0.37681800 1.0
B B43 1 0.85694900 0.71389800 0.37681800 1.0
B B44 1 0.14305100 0.85694900 0.62318200 1.0
B B45 1 0.52361567 0.47638433 0.71015133 1.0
B B46 1 0.80971767 0.61943533 0.95651533 1.0
B B47 1 0.38056467 0.19028233 0.95651533 1.0
B B48 1 0.95276867 0.47638433 0.71015133 1.0
B B49 1 0.52361567 0.04723133 0.71015133 1.0
B B50 1 0.80971767 0.19028233 0.95651533 1.0
B B51 1 0.19028233 0.80971767 0.04348467 1.0
B B52 1 0.47638433 0.95276867 0.28984867 1.0
B B53 1 0.04723133 0.52361567 0.28984867 1.0
B B54 1 0.61943533 0.80971767 0.04348467 1.0
B B55 1 0.19028233 0.38056467 0.04348467 1.0
B B56 1 0.47638433 0.52361567 0.28984867 1.0
|
[
[
0,
0,
0
],
[
2.3183647985378686,
1.0359961498051957,
1.8012447797205513
],
[
-0.19306289349108607,
2.761846257911536,
4.302230839361694
],
[
1.2558252336396554,
4.7993375740680975,
-1.2504062933334108
],
[
-0.9012245589941251,
4.799337574068098,
1.5259122730141408
],
[
2.672148564645733,
0.7243549417549752,
4.302230839361693
],
[
1.799106270985867,
2.5299837408673467,
-0.23448683497065118
],
[
4.1210366917764745,
2.761846257911536,
-1.2504062933334104
],
[
2.128867527299522,
2.993708774955725,
3.2863113809989337
],
[
4.829198357279513,
0.7243549417549752,
1.525912273014141
],
[
1.6096089997475203,
4.487696366017876,
1.250579766307731
],
[
3.7105212000999743,
2.993708774955725,
1.250579766307731
],
[
0.21745259818541557,
2.5299837408673467,
1.8012447797205509
],
[
0.5001342138501046,
4.2324354874766605,
2.978540168060186
],
[
0.9182306509037805,
1.291257028346411,
3.3033785094196633
],
[
0.09432345682784529,
3.6617662425894304,
0.07328437796809582
],
[
3.8336503414575436,
1.861926273233642,
2.978540168060186
],
[
3.009743147381609,
4.2324354874766605,
-0.25155396339138136
],
[
3.4278395844352842,
1.2912570283464118,
0.07328437796809582
]
] |
[
[
5.847818688280181,
0,
-1.491616021985859
],
[
-1.919844889994792,
5.523692515823072,
-1.491616021985859
],
[
0,
0,
6.03505659
]
] |
[
63,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.361418
| 0
| 0
| 166
| 166
|
[
"B",
"Eu",
"Ni"
] |
mp-21030
|
mp-21030
|
Ti3Sn
|
# generated using pymatgen
data_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91218217
_cell_length_b 5.91218217
_cell_length_c 4.75622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Sn
_chemical_formula_sum 'Ti6 Sn2'
_cell_volume 143.97542046
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.83574900 0.16425100 0.25000000 1
Ti Ti1 1 0.83574900 0.67149700 0.25000000 1
Ti Ti2 1 0.32850300 0.16425100 0.25000000 1
Ti Ti3 1 0.16425100 0.83574900 0.75000000 1
Ti Ti4 1 0.16425100 0.32850300 0.75000000 1
Ti Ti5 1 0.67149700 0.83574900 0.75000000 1
Sn Sn6 1 0.33333300 0.66666700 0.25000000 1
Sn Sn7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Ti3Sn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91218217
_cell_length_b 5.91218217
_cell_length_c 4.75622200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Sn
_chemical_formula_sum 'Ti6 Sn2'
_cell_volume 143.97542322
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.83574900 0.16425100 0.25000000 1.0
Ti Ti1 1 0.83574900 0.67149800 0.25000000 1.0
Ti Ti2 1 0.32850200 0.16425100 0.25000000 1.0
Ti Ti3 1 0.16425100 0.83574900 0.75000000 1.0
Ti Ti4 1 0.16425100 0.32850200 0.75000000 1.0
Ti Ti5 1 0.67149800 0.83574900 0.75000000 1.0
Sn Sn6 1 0.33333333 0.66666667 0.25000000 1.0
Sn Sn7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
3.5671665000000004,
0.84098152095407,
1.4566227782950094
],
[
3.5671665000000004,
0.84098152095407,
4.45555353529883
],
[
3.5671665000000012,
3.438131690985719,
2.956088242921681
],
[
1.1890555000000016,
4.279118332039642,
1.4994684764939334
],
[
1.1890555000000016,
4.279118332039642,
-1.4994622805098865
],
[
1.1890555000000007,
1.681968162007993,
0.0000030118672626030468
],
[
3.5671665000000012,
3.413399901995809,
1.1319262797604087e-7
],
[
1.1890555000000007,
1.7066999509979044,
2.9560911415963145
]
] |
[
[
4.756222,
0,
2.9123460241671114e-16
],
[
1.9602654032552206e-15,
5.120099852993713,
-2.956090915211058
],
[
0,
0,
5.91218217
]
] |
[
22,
22,
22,
22,
22,
22,
50,
50
] |
[
1,
1,
1
] | -0.297023
| 0
| 0.002616
| 194
| 194
|
[
"Ti",
"Sn"
] |
mp-770932
|
mp-770932
|
LiSbO3
|
# generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.30931463
_cell_length_b 5.30931463
_cell_length_c 5.37719852
_cell_angle_alpha 78.53274472
_cell_angle_beta 78.53274472
_cell_angle_gamma 119.27521787
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSbO3
_chemical_formula_sum 'Li2 Sb2 O6'
_cell_volume 121.56138963
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84689800 0.84689800 0.35160600 1
Li Li1 1 0.15310200 0.15310200 0.64839400 1
Sb Sb2 1 0.66899100 0.33100900 0.00000000 1
Sb Sb3 1 0.33100900 0.66899100 0.00000000 1
O O4 1 0.71775300 0.71775300 0.76592900 1
O O5 1 0.28224700 0.28224700 0.23407100 1
O O6 1 0.44430300 0.08825800 0.78369500 1
O O7 1 0.91174200 0.55569700 0.21630500 1
O O8 1 0.55569700 0.91174200 0.21630500 1
O O9 1 0.08825800 0.44430300 0.78369500 1
|
# generated using pymatgen
data_LiSbO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.36737200
_cell_length_b 9.16223800
_cell_length_c 5.37719852
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.16091661
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSbO3
_chemical_formula_sum 'Li4 Sb4 O12'
_cell_volume 243.12277940
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.15310200 0.00000000 0.35160600 1.0
Li Li1 1 0.84689800 0.00000000 0.64839400 1.0
Li Li2 1 0.65310200 0.50000000 0.35160600 1.0
Li Li3 1 0.34689800 0.50000000 0.64839400 1.0
Sb Sb4 1 0.50000000 0.83100900 0.00000000 1.0
Sb Sb5 1 0.50000000 0.16899100 0.00000000 1.0
Sb Sb6 1 0.00000000 0.33100900 0.00000000 1.0
Sb Sb7 1 0.00000000 0.66899100 0.00000000 1.0
O O8 1 0.28224700 0.00000000 0.76592900 1.0
O O9 1 0.71775300 0.00000000 0.23407100 1.0
O O10 1 0.73371950 0.82197750 0.78369500 1.0
O O11 1 0.26628050 0.82197750 0.21630500 1.0
O O12 1 0.26628050 0.17802250 0.21630500 1.0
O O13 1 0.73371950 0.17802250 0.78369500 1.0
O O14 1 0.78224700 0.50000000 0.76592900 1.0
O O15 1 0.21775300 0.50000000 0.23407100 1.0
O O16 1 0.23371950 0.32197750 0.78369500 1.0
O O17 1 0.76628050 0.32197750 0.21630500 1.0
O O18 1 0.76628050 0.67802250 0.21630500 1.0
O O19 1 0.23371950 0.67802250 0.78369500 1.0
|
[
[
0.3582657579012252,
0.6651795020473947,
1.5674466700219691
],
[
1.9817804720711134,
3.67950248804676,
1.6986847652818777
],
[
-0.193162912003797,
2.906553149235079,
4.321664977651924
],
[
2.533209141976136,
1.4381288408590764,
4.321664977651924
],
[
0.6604710282710028,
1.2262734576581051,
3.522709933770845
],
[
1.6795752017013361,
3.1184085324360504,
-0.256578498466998
],
[
0.2808978525120869,
3.961229047012426,
2.6651525082816816
],
[
-0.8129310171799531,
1.9303552422448036,
0.6009789270221657
],
[
2.059148377460252,
0.3834529430817298,
0.6009789270221662
],
[
3.1529772471522914,
2.4143267478493518,
2.6651525082816807
]
] |
[
[
5.203332661026985,
0,
-1.0555335423480765
],
[
-2.863286431054646,
4.344681990094156,
-1.0555335423480765
],
[
0,
0,
5.37719852
]
] |
[
3,
3,
51,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.118165
| 2.6387
| 0.000029
| 12
| 12
|
[
"Li",
"O",
"Sb"
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.