ids
string | material_id
string | pretty_formula
string | cif
string | cif.conv
string | pos
list | cell
list | atomic_numbers
list | pbc
list | formation_energy_per_atom
float64 | band_gap
float64 | e_above_hull
float64 | spacegroup.number
int64 | spacegroup.number.conv
int64 | elements
list |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-567359
|
mp-567359
|
CdI2
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33034631
_cell_length_b 4.33034631
_cell_length_c 37.05303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000472
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd5 I10'
_cell_volume 601.72716937
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666700 0.33333300 0.80002400 1
Cd Cd1 1 0.00000000 0.00000000 0.40001400 1
Cd Cd2 1 0.33333300 0.66666700 0.19997600 1
Cd Cd3 1 0.00000000 0.00000000 0.59998600 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
I I5 1 0.66666700 0.33333300 0.95331400 1
I I6 1 0.33333300 0.66666700 0.04668600 1
I I7 1 0.66666700 0.33333300 0.15330600 1
I I8 1 0.33333300 0.66666700 0.44668400 1
I I9 1 0.33333300 0.66666700 0.84669400 1
I I10 1 0.66666700 0.33333300 0.35336500 1
I I11 1 0.00000000 0.00000000 0.75339800 1
I I12 1 0.33333300 0.66666700 0.64663500 1
I I13 1 0.66666700 0.33333300 0.55331600 1
I I14 1 0.00000000 0.00000000 0.24660200 1
|
# generated using pymatgen
data_CdI2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33034631
_cell_length_b 4.33034631
_cell_length_c 37.05303200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdI2
_chemical_formula_sum 'Cd5 I10'
_cell_volume 601.72719827
_cell_formula_units_Z 5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.66666667 0.33333333 0.80002400 1.0
Cd Cd1 1 0.00000000 0.00000000 0.40001400 1.0
Cd Cd2 1 0.33333333 0.66666667 0.19997600 1.0
Cd Cd3 1 0.00000000 0.00000000 0.59998600 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
I I5 1 0.66666667 0.33333333 0.95331400 1.0
I I6 1 0.33333333 0.66666667 0.04668600 1.0
I I7 1 0.66666667 0.33333333 0.15330600 1.0
I I8 1 0.33333333 0.66666667 0.44668400 1.0
I I9 1 0.33333333 0.66666667 0.84669400 1.0
I I10 1 0.66666667 0.33333333 0.35336500 1.0
I I11 1 0.00000000 0.00000000 0.75339800 1.0
I I12 1 0.33333333 0.66666667 0.64663500 1.0
I I13 1 0.66666667 0.33333333 0.55331600 1.0
I I14 1 0.00000000 0.00000000 0.24660200 1.0
|
[
[
-3.8229959942408055e-16,
2.500126667218124,
7.409717127232002
],
[
0,
0,
22.231300457552003
],
[
2.1651730005305367,
1.2500633336090619,
29.643314872768006
],
[
0,
0,
14.821731542448
],
[
0,
0,
0
],
[
-3.8229959942408055e-16,
2.500126667218124,
1.7298578519519967
],
[
2.1651730005305367,
1.2500633336090619,
35.323174148048004
],
[
-3.8229959942408055e-16,
2.500126667218124,
31.372579876208004
],
[
2.1651730005305367,
1.2500633336090619,
20.502035454111997
],
[
2.1651730005305367,
1.2500633336090619,
5.680452123792003
],
[
-3.8229959942408055e-16,
2.500126667218124,
23.959787347320006
],
[
0,
0,
9.137351797264
],
[
2.1651730005305367,
1.2500633336090619,
13.093244652680003
],
[
-3.8229959942408055e-16,
2.500126667218124,
16.550996545888
],
[
0,
0,
27.915680202736002
]
] |
[
[
4.3303460010610735,
0,
1.2266871854642945e-15
],
[
-2.165173000530537,
3.750190000827186,
2.6515723738705263e-16
],
[
0,
0,
37.053032
]
] |
[
48,
48,
48,
48,
48,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -0.837933
| 2.3394
| 0.001175
| 164
| 164
|
[
"Cd",
"I"
] |
mp-1209402
|
mp-1209402
|
Rb3Ho(PO4)2
|
# generated using pymatgen
data_Rb3Ho(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76178013
_cell_length_b 5.76178013
_cell_length_c 8.07339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000148
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Ho(PO4)2
_chemical_formula_sum 'Rb3 Ho1 P2 O8'
_cell_volume 232.11335860
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333300 0.66666700 0.74176500 1
Rb Rb1 1 0.66666700 0.33333300 0.25823500 1
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1
P P4 1 0.33333300 0.66666700 0.27340900 1
P P5 1 0.66666700 0.33333300 0.72659100 1
O O6 1 0.33333300 0.66666700 0.08526400 1
O O7 1 0.66666700 0.33333300 0.91473600 1
O O8 1 0.18605900 0.81394100 0.34175800 1
O O9 1 0.81394100 0.18605900 0.65824200 1
O O10 1 0.18605900 0.37211900 0.34175800 1
O O11 1 0.81394100 0.62788100 0.65824200 1
O O12 1 0.62788100 0.81394100 0.34175800 1
O O13 1 0.37211900 0.18605900 0.65824200 1
|
# generated using pymatgen
data_Rb3Ho(PO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76178013
_cell_length_b 5.76178013
_cell_length_c 8.07339400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Ho(PO4)2
_chemical_formula_sum 'Rb3 Ho1 P2 O8'
_cell_volume 232.11336215
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.33333333 0.66666667 0.74176500 1.0
Rb Rb1 1 0.66666667 0.33333333 0.25823500 1.0
Rb Rb2 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho3 1 0.00000000 0.00000000 0.50000000 1.0
P P4 1 0.33333333 0.66666667 0.27340900 1.0
P P5 1 0.66666667 0.33333333 0.72659100 1.0
O O6 1 0.33333333 0.66666667 0.08526400 1.0
O O7 1 0.66666667 0.33333333 0.91473600 1.0
O O8 1 0.18605900 0.81394100 0.34175800 1.0
O O9 1 0.81394100 0.18605900 0.65824200 1.0
O O10 1 0.18605900 0.37211800 0.34175800 1.0
O O11 1 0.81394100 0.62788200 0.65824200 1.0
O O12 1 0.62788200 0.81394100 0.34175800 1.0
O O13 1 0.37211800 0.18605900 0.65824200 1.0
|
[
[
2.880890000553936,
1.6632826669361191,
2.084832899590001
],
[
-3.612584306185115e-16,
3.3265653338722383,
5.988561100410001
],
[
0,
0,
0
],
[
0,
0,
4.036697
],
[
2.880890000553936,
1.6632826669361191,
5.866055419854002
],
[
-3.612584306185115e-16,
3.3265653338722383,
2.207338580146001
],
[
2.880890000553936,
1.6632826669361191,
7.385024133984001
],
[
-3.612584306185115e-16,
3.3265653338722383,
0.6883698660160009
],
[
2.880890000553936,
3.1330357424435533,
5.314247013348002
],
[
-1.1705348225157759e-15,
1.8568122583648052,
2.7591469866520004
],
[
4.153730582378676,
0.928411119030403,
5.314247013348002
],
[
-1.2728405818247426,
4.061436881777955,
2.759146986652001
],
[
1.6080494187291932,
0.9284111190304037,
5.314247013348001
],
[
1.2728405818247406,
4.061436881777955,
2.759146986652002
]
] |
[
[
5.761780001107872,
0,
1.6321794357983433e-15
],
[
-2.8808900005539355,
4.989848000808357,
3.52807279679766e-16
],
[
0,
0,
8.073394
]
] |
[
37,
37,
37,
67,
15,
15,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.966643
| 4.7183
| 0
| 164
| 164
|
[
"Ho",
"O",
"P",
"Rb"
] |
mp-861932
|
mp-861932
|
LiZnAu2
|
# generated using pymatgen
data_LiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46341639
_cell_length_b 4.46341639
_cell_length_c 4.46341639
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnAu2
_chemical_formula_sum 'Li1 Zn1 Au2'
_cell_volume 62.87633442
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.25000000 0.25000000 0.25000000 1
|
# generated using pymatgen
data_LiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31222399
_cell_length_b 6.31222399
_cell_length_c 6.31222399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiZnAu2
_chemical_formula_sum 'Li4 Zn4 Au8'
_cell_volume 251.50533686
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.50000000 1.0
Li Li2 1 0.50000000 0.50000000 0.50000000 1.0
Li Li3 1 0.50000000 0.00000000 0.00000000 1.0
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
Au Au8 1 0.75000000 0.25000000 0.25000000 1.0
Au Au9 1 0.75000000 0.25000000 0.75000000 1.0
Au Au10 1 0.75000000 0.75000000 0.75000000 1.0
Au Au11 1 0.75000000 0.75000000 0.25000000 1.0
Au Au12 1 0.25000000 0.25000000 0.75000000 1.0
Au Au13 1 0.25000000 0.25000000 0.25000000 1.0
Au Au14 1 0.25000000 0.75000000 0.25000000 1.0
Au Au15 1 0.25000000 0.75000000 0.75000000 1.0
|
[
[
2.576954654271887,
1.8221821108458858,
4.46341639
],
[
0,
0,
0
],
[
1.288477327135943,
0.9110910554229431,
2.231708195
],
[
3.86543198140783,
2.7332731662688294,
6.695124585
]
] |
[
[
3.865431981407831,
0,
2.2317081950000004
],
[
1.2884773271359418,
3.6443642216917724,
2.231708195000001
],
[
0,
0,
4.463416389999999
]
] |
[
3,
30,
79,
79
] |
[
1,
1,
1
] | -0.429792
| 0
| 0
| 225
| 225
|
[
"Li",
"Zn",
"Au"
] |
mp-12262
|
mp-12262
|
CsBeF3
|
# generated using pymatgen
data_CsBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88914300
_cell_length_b 6.13017700
_cell_length_c 12.97686200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBeF3
_chemical_formula_sum 'Cs4 Be4 F12'
_cell_volume 388.93357937
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23830200 0.75000000 0.60073400 1
Cs Cs1 1 0.73830200 0.75000000 0.89926600 1
Cs Cs2 1 0.76169800 0.25000000 0.39926600 1
Cs Cs3 1 0.26169800 0.25000000 0.10073400 1
Be Be4 1 0.80745300 0.75000000 0.17954900 1
Be Be5 1 0.30745300 0.75000000 0.32045100 1
Be Be6 1 0.19254700 0.25000000 0.82045100 1
Be Be7 1 0.69254700 0.25000000 0.67954900 1
F F8 1 0.87635600 0.25000000 0.78216000 1
F F9 1 0.37635600 0.25000000 0.71784000 1
F F10 1 0.12364400 0.75000000 0.21784000 1
F F11 1 0.62364400 0.75000000 0.28216000 1
F F12 1 0.24174600 0.04047400 0.88209000 1
F F13 1 0.74174600 0.45952600 0.61791000 1
F F14 1 0.75825400 0.54047400 0.11791000 1
F F15 1 0.25825400 0.95952600 0.38209000 1
F F16 1 0.75825400 0.95952600 0.11791000 1
F F17 1 0.25825400 0.54047400 0.38209000 1
F F18 1 0.24174600 0.45952600 0.88209000 1
F F19 1 0.74174600 0.04047400 0.61791000 1
|
# generated using pymatgen
data_CsBeF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88914300
_cell_length_b 6.13017700
_cell_length_c 12.97686200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBeF3
_chemical_formula_sum 'Cs4 Be4 F12'
_cell_volume 388.93357937
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23830200 0.75000000 0.60073400 1.0
Cs Cs1 1 0.73830200 0.75000000 0.89926600 1.0
Cs Cs2 1 0.76169800 0.25000000 0.39926600 1.0
Cs Cs3 1 0.26169800 0.25000000 0.10073400 1.0
Be Be4 1 0.80745300 0.75000000 0.17954900 1.0
Be Be5 1 0.30745300 0.75000000 0.32045100 1.0
Be Be6 1 0.19254700 0.25000000 0.82045100 1.0
Be Be7 1 0.69254700 0.25000000 0.67954900 1.0
F F8 1 0.87635600 0.25000000 0.78216000 1.0
F F9 1 0.37635600 0.25000000 0.71784000 1.0
F F10 1 0.12364400 0.75000000 0.21784000 1.0
F F11 1 0.62364400 0.75000000 0.28216000 1.0
F F12 1 0.24174600 0.04047400 0.88209000 1.0
F F13 1 0.74174600 0.45952600 0.61791000 1.0
F F14 1 0.75825400 0.54047400 0.11791000 1.0
F F15 1 0.25825400 0.95952600 0.38209000 1.0
F F16 1 0.75825400 0.95952600 0.11791000 1.0
F F17 1 0.25825400 0.54047400 0.38209000 1.0
F F18 1 0.24174600 0.45952600 0.88209000 1.0
F F19 1 0.74174600 0.04047400 0.61791000 1.0
|
[
[
1.1650925551859999,
4.59763275,
7.795642216708001
],
[
3.6096640551859993,
4.59763275,
11.669650783292001
],
[
3.724050444814,
1.53254425,
5.181219783292001
],
[
1.2794789448139998,
1.53254425,
1.3072112167080003
],
[
3.947753182778999,
4.59763275,
2.3299825952380004
],
[
1.5031816827789997,
4.59763275,
4.158448404762001
],
[
0.9413898172209998,
1.53254425,
10.646879404762002
],
[
3.385961317221,
1.53254425,
8.818413595238
],
[
4.284629802908,
1.53254425,
10.149982381920001
],
[
1.840058302908,
1.53254425,
9.315310618080002
],
[
0.6045131970919997,
4.59763275,
2.8268796180800004
],
[
3.0490846970919994,
4.59763275,
3.6615513819200007
],
[
1.1819307636779999,
0.248112783898,
11.446760201580002
],
[
3.6265022636779998,
2.8169757161019997,
8.01853279842
],
[
3.707212236322,
3.313201283898,
1.5301017984200005
],
[
1.2626407363219994,
5.882064216102,
4.958329201580001
],
[
3.7072122363219995,
5.882064216102,
1.5301017984200007
],
[
1.2626407363219996,
3.313201283898,
4.958329201580001
],
[
1.1819307636779997,
2.8169757161019997,
11.446760201580002
],
[
3.6265022636779998,
0.248112783898,
8.01853279842
]
] |
[
[
4.889143,
0,
2.9937366627618437e-16
],
[
-3.753650820628362e-16,
6.130177,
3.753650820628362e-16
],
[
0,
0,
12.976862
]
] |
[
55,
55,
55,
55,
4,
4,
4,
4,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.408024
| 6.6615
| 0
| 62
| 62
|
[
"Be",
"Cs",
"F"
] |
mp-760335
|
mp-760335
|
Li3FeO4
|
# generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02390408
_cell_length_b 10.20119917
_cell_length_c 9.77647627
_cell_angle_alpha 16.45387831
_cell_angle_beta 29.31319795
_cell_angle_gamma 33.23079839
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeO4
_chemical_formula_sum 'Li3 Fe1 O4'
_cell_volume 69.48016048
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00446900 0.99391400 0.00365800 1
Li Li1 1 0.98854000 0.49322000 0.00971800 1
Li Li2 1 0.50313300 0.99553500 0.50116000 1
Fe Fe3 1 0.50488100 0.49271600 0.50493400 1
O O4 1 0.27474500 0.99157600 0.23566400 1
O O5 1 0.19101400 0.49070000 0.27798200 1
O O6 1 0.73386200 0.99376600 0.77462300 1
O O7 1 0.82162400 0.49579800 0.72917800 1
|
# generated using pymatgen
data_Li3FeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93000250
_cell_length_b 8.11008543
_cell_length_c 2.88943100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3FeO4
_chemical_formula_sum 'Li6 Fe2 O8'
_cell_volume 138.96090490
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.75000000 0.00000000 1.0
Li Li1 1 0.50000000 0.50000000 0.50000000 1.0
Li Li2 1 0.25000000 0.75000000 0.00000000 1.0
Li Li3 1 0.25000000 0.25000000 0.00000000 1.0
Li Li4 1 0.00000000 0.00000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.00000000 1.0
Fe Fe6 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.22931700 0.50000000 0.00000000 1.0
O O9 1 0.50000000 0.77141750 0.50000000 1.0
O O10 1 0.27068300 0.00000000 0.00000000 1.0
O O11 1 0.00000000 0.72858250 0.50000000 1.0
O O12 1 0.72931700 0.00000000 0.00000000 1.0
O O13 1 0.00000000 0.27141750 0.50000000 1.0
O O14 1 0.77068300 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.22858250 0.50000000 1.0
|
[
[
0.018605908727358633,
4.774778202042135,
1.5214426917956367
],
[
1.4648144533606808,
2.4072622320781534,
0.7983246419508948
],
[
0.013409568248865434,
2.377380739498822,
3.2859963269084784
],
[
1.4667770036391239,
4.775151541209394,
4.03483664041197
],
[
0.024573020557507753,
1.0876614406098553,
1.7065375071340596
],
[
1.4723677488395435,
3.679219202124913,
2.5396619256831943
],
[
0.01879899924009236,
3.677816787047907,
4.8346552021659095
],
[
1.4570810678068218,
1.0768250319602304,
4.006405296826799
]
] |
[
[
2.8894189822931797,
0,
0.00833339469001248
],
[
0.0010233895910493067,
4.786399580222918,
1.5231459221756343
],
[
0,
0,
5.02390408
]
] |
[
3,
3,
3,
26,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.763695
| 0
| 0.057319
| 65
| 65
|
[
"Fe",
"Li",
"O"
] |
mp-7101
|
mp-7101
|
Ce(AlGe)2
|
# generated using pymatgen
data_Ce(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29119845
_cell_length_b 4.29119845
_cell_length_c 6.87576700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000693
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlGe)2
_chemical_formula_sum 'Ce1 Al2 Ge2'
_cell_volume 109.65007957
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666700 0.33333300 0.35789400 1
Al Al2 1 0.33333300 0.66666700 0.64210600 1
Ge Ge3 1 0.66666700 0.33333300 0.73564400 1
Ge Ge4 1 0.33333300 0.66666700 0.26435600 1
|
# generated using pymatgen
data_Ce(AlGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29119845
_cell_length_b 4.29119845
_cell_length_c 6.87576700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce(AlGe)2
_chemical_formula_sum 'Ce1 Al2 Ge2'
_cell_volume 109.65008725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Al Al1 1 0.66666667 0.33333333 0.35789400 1.0
Al Al2 1 0.33333333 0.66666667 0.64210600 1.0
Ge Ge3 1 0.66666667 0.33333333 0.73564400 1.0
Ge Ge4 1 0.33333333 0.66666667 0.26435600 1.0
|
[
[
0,
0,
0
],
[
2.112681140953235e-16,
2.4775246667579514,
4.4149712453020005
],
[
2.145599000255101,
1.2387623333789755,
2.460795754698001
],
[
2.112681140953235e-16,
2.4775246667579514,
1.8176502610520007
],
[
2.145599000255101,
1.2387623333789755,
5.058116738948001
]
] |
[
[
4.291198000510201,
0,
1.215597459469989e-15
],
[
-2.145599000255101,
3.716287000136927,
2.627601223149292e-16
],
[
0,
0,
6.875767
]
] |
[
58,
13,
13,
32,
32
] |
[
1,
1,
1
] | -0.408749
| 0
| 0.012401
| 164
| 164
|
[
"Al",
"Ce",
"Ge"
] |
mp-1227939
|
mp-1227939
|
BaLa3(NiO4)2
|
# generated using pymatgen
data_BaLa3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49248021
_cell_length_b 5.52894358
_cell_length_c 6.99992424
_cell_angle_alpha 90.00023173
_cell_angle_beta 66.89648880
_cell_angle_gamma 89.99991901
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa3(NiO4)2
_chemical_formula_sum 'Ba1 La3 Ni2 O8'
_cell_volume 195.52225686
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85556100 0.49999700 0.28884600 1
La La1 1 0.36217500 0.99998500 0.27564600 1
La La2 1 0.63953300 0.00000100 0.72085200 1
La La3 1 0.13642900 0.49999800 0.72704400 1
Ni Ni4 1 0.49821300 0.49998200 0.00373800 1
Ni Ni5 1 0.99672800 0.00000500 0.00649100 1
O O6 1 0.18246100 0.99997600 0.63514500 1
O O7 1 0.65763100 0.50000200 0.68481700 1
O O8 1 0.32226800 0.50002500 0.35543100 1
O O9 1 0.82347500 0.00002500 0.35296000 1
O O10 1 0.75514800 0.23788100 0.98723200 1
O O11 1 0.25760200 0.76209200 0.98729800 1
O O12 1 0.75520000 0.76207700 0.98723200 1
O O13 1 0.25757600 0.23795500 0.98726800 1
|
# generated using pymatgen
data_BaLa3(NiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49248021
_cell_length_b 12.87702500
_cell_length_c 5.52894358
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaLa3(NiO4)2
_chemical_formula_sum 'Ba2 La6 Ni4 O16'
_cell_volume 391.04451437
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.14443900 0.50000000 1.0
Ba Ba1 1 0.50000000 0.64443900 0.50000000 1.0
La La2 1 0.50000000 0.13783900 0.00000000 1.0
La La3 1 0.00000000 0.36044200 0.00000000 1.0
La La4 1 0.50000000 0.36353800 0.50000000 1.0
La La5 1 0.00000000 0.63783900 0.00000000 1.0
La La6 1 0.50000000 0.86044200 0.00000000 1.0
La La7 1 0.00000000 0.86353800 0.50000000 1.0
Ni Ni8 1 0.50000000 0.00188500 0.50000000 1.0
Ni Ni9 1 0.00000000 0.00326150 0.00000000 1.0
Ni Ni10 1 0.00000000 0.50188500 0.50000000 1.0
Ni Ni11 1 0.50000000 0.50326150 0.00000000 1.0
O O12 1 0.50000000 0.31758850 0.00000000 1.0
O O13 1 0.00000000 0.34242450 0.50000000 1.0
O O14 1 0.50000000 0.17773150 0.50000000 1.0
O O15 1 0.00000000 0.17649600 0.00000000 1.0
O O16 1 0.24878000 0.49363200 0.76211600 1.0
O O17 1 0.75122000 0.49363200 0.23788400 1.0
O O18 1 0.24878000 0.49363200 0.23788400 1.0
O O19 1 0.75122000 0.49363200 0.76211600 1.0
O O20 1 0.00000000 0.81758850 0.00000000 1.0
O O21 1 0.50000000 0.84242450 0.50000000 1.0
O O22 1 0.00000000 0.67773150 0.50000000 1.0
O O23 1 0.50000000 0.67649600 0.00000000 1.0
O O24 1 0.74878000 0.99363200 0.76211600 1.0
O O25 1 0.25122000 0.99363200 0.23788400 1.0
O O26 1 0.74878000 0.99363200 0.23788400 1.0
O O27 1 0.25122000 0.99363200 0.76211600 1.0
|
[
[
4.322662541293039,
2.7644883767934196,
3.8652396042656005
],
[
1.8298165816098417,
0.00008293415369880988,
2.709736342763327
],
[
3.2314872172716,
5.52893805098178,
6.423759133611826
],
[
0.6897658517832413,
2.7644828478498398,
5.3831477187402195
],
[
2.5162631092592216,
2.7645713109471193,
1.0992600090620241
],
[
5.0359769011354985,
5.52891593520746,
2.193097037446985
],
[
0.9214989426895839,
0.00013269464591834134,
4.838706040644734
],
[
3.32211114090032,
2.7644607320755203,
6.210162840252024
],
[
1.6283413784645846,
2.764333566373182,
3.1822892641694698
],
[
4.16084745137958,
5.5288053563358615,
4.245016046637889
],
[
1.301556243483882,
4.213712952189136,
7.465255900524335
],
[
3.8149483703372877,
1.3153799092128826,
8.537558447725877
],
[
1.3012954431144226,
1.3154628433665814,
7.46512892569072
],
[
3.8152293798973522,
4.213303810364221,
8.53748405283785
]
] |
[
[
5.052243729384302,
0,
2.1545700629449582
],
[
-0.0000036557021953721147,
5.52894357992536,
0.00002849542984212395
],
[
0,
0,
6.999544022073796
]
] |
[
56,
57,
57,
57,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.832685
| 0.5014
| 0.032535
| 38
| 38
|
[
"Ba",
"La",
"Ni",
"O"
] |
mp-1113713
|
mp-1113713
|
Rb2PrAgBr6
|
# generated using pymatgen
data_Rb2PrAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15695614
_cell_length_b 8.15695614
_cell_length_c 8.15695614
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PrAgBr6
_chemical_formula_sum 'Rb2 Pr1 Ag1 Br6'
_cell_volume 383.76855191
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
Pr Pr2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75136800 0.24863200 0.24863200 1
Br Br5 1 0.24863200 0.24863200 0.75136800 1
Br Br6 1 0.24863200 0.75136800 0.75136800 1
Br Br7 1 0.24863200 0.75136800 0.24863200 1
Br Br8 1 0.75136800 0.24863200 0.75136800 1
Br Br9 1 0.75136800 0.75136800 0.24863200 1
|
# generated using pymatgen
data_Rb2PrAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.53567800
_cell_length_b 11.53567800
_cell_length_c 11.53567800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb2PrAgBr6
_chemical_formula_sum 'Rb8 Pr4 Ag4 Br24'
_cell_volume 1535.07420799
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
Pr Pr8 1 0.00000000 0.50000000 0.00000000 1.0
Pr Pr9 1 0.00000000 0.00000000 0.50000000 1.0
Pr Pr10 1 0.50000000 0.50000000 0.50000000 1.0
Pr Pr11 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag12 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag13 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag14 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag15 1 0.50000000 0.50000000 0.00000000 1.0
Br Br16 1 0.00000000 0.24863200 0.00000000 1.0
Br Br17 1 0.74863200 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75136800 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74863200 1.0
Br Br20 1 0.00000000 0.50000000 0.25136800 1.0
Br Br21 1 0.75136800 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74863200 0.50000000 1.0
Br Br23 1 0.74863200 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25136800 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24863200 1.0
Br Br26 1 0.00000000 0.00000000 0.75136800 1.0
Br Br27 1 0.75136800 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24863200 0.50000000 1.0
Br Br29 1 0.24863200 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75136800 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24863200 1.0
Br Br32 1 0.50000000 0.50000000 0.75136800 1.0
Br Br33 1 0.25136800 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74863200 0.00000000 1.0
Br Br35 1 0.24863200 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25136800 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74863200 1.0
Br Br38 1 0.50000000 0.00000000 0.25136800 1.0
Br Br39 1 0.25136800 0.50000000 0.00000000 1.0
|
[
[
2.3547104115984876,
1.6650316997718542,
4.078478069999999
],
[
7.064131234795457,
4.995095099315566,
12.23543421
],
[
4.7094208231969725,
3.3300633995437092,
8.156956139999998
],
[
0,
0,
0
],
[
3.5256231297115943,
5.004206152776717,
6.106558389000479
],
[
2.341825436226219,
1.655920646310704,
8.15695614
],
[
5.8932185166823485,
1.6559206463107023,
10.20735389099952
],
[
3.5256231297115943,
5.004206152776717,
10.207353890999519
],
[
5.8932185166823485,
1.6559206463107032,
6.1065583890004795
],
[
7.077016210167724,
5.004206152776716,
8.156956139999998
]
] |
[
[
7.064131234795457,
0,
4.078478069999999
],
[
2.354710411598484,
6.660126799087423,
4.078478069999999
],
[
0,
0,
8.15695614
]
] |
[
37,
37,
59,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.850604
| 3.3066
| 0.05022
| 225
| 225
|
[
"Ag",
"Br",
"Pr",
"Rb"
] |
mp-31414
|
mp-31414
|
DySnAu
|
# generated using pymatgen
data_DySnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71144743
_cell_length_b 4.71144743
_cell_length_c 7.45786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999201
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnAu
_chemical_formula_sum 'Dy2 Sn2 Au2'
_cell_volume 143.36848933
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24783000 1
Dy Dy1 1 0.00000000 0.00000000 0.74783000 1
Sn Sn2 1 0.66666700 0.33333300 0.97454800 1
Sn Sn3 1 0.33333300 0.66666700 0.47454800 1
Au Au4 1 0.33333300 0.66666700 0.07612200 1
Au Au5 1 0.66666700 0.33333300 0.57612200 1
|
# generated using pymatgen
data_DySnAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71144743
_cell_length_b 4.71144743
_cell_length_c 7.45786200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DySnAu
_chemical_formula_sum 'Dy2 Sn2 Au2'
_cell_volume 143.36847772
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24783000 1.0
Dy Dy1 1 0.00000000 0.00000000 0.74783000 1.0
Sn Sn2 1 0.66666667 0.33333333 0.97454800 1.0
Sn Sn3 1 0.33333333 0.66666667 0.47454800 1.0
Au Au4 1 0.33333333 0.66666667 0.07612200 1.0
Au Au5 1 0.66666667 0.33333333 0.57612200 1.0
|
[
[
0,
0,
5.609580060540001
],
[
0,
0,
1.8806490605400001
],
[
6.398049497981368e-16,
2.7201553324799543,
0.18981750362400004
],
[
2.355723999497939,
1.3600776662399767,
3.9187485036240006
],
[
2.355723999497939,
1.3600776662399767,
6.890154628836001
],
[
6.398049497981368e-16,
2.7201553324799543,
3.1612236288360007
]
] |
[
[
4.711447998995876,
0,
1.3346445951278437e-15
],
[
-2.355723999497937,
4.080232998719931,
2.8849295072502617e-16
],
[
0,
0,
7.457862
]
] |
[
66,
66,
50,
50,
79,
79
] |
[
1,
1,
1
] | -0.817831
| 0
| 0
| 186
| 186
|
[
"Au",
"Dy",
"Sn"
] |
mp-2741
|
mp-2741
|
CaF2
|
# generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90043777
_cell_length_b 3.90043777
_cell_length_c 3.90043777
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF2
_chemical_formula_sum 'Ca1 F2'
_cell_volume 41.95899366
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
F F1 1 0.25000000 0.25000000 0.25000000 1
F F2 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaF2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51605199
_cell_length_b 5.51605199
_cell_length_c 5.51605199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaF2
_chemical_formula_sum 'Ca4 F8'
_cell_volume 167.83597405
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
F F4 1 0.75000000 0.25000000 0.75000000 1.0
F F5 1 0.75000000 0.25000000 0.25000000 1.0
F F6 1 0.75000000 0.75000000 0.25000000 1.0
F F7 1 0.75000000 0.75000000 0.75000000 1.0
F F8 1 0.25000000 0.25000000 0.25000000 1.0
F F9 1 0.25000000 0.25000000 0.75000000 1.0
F F10 1 0.25000000 0.75000000 0.75000000 1.0
F F11 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
3.3778781947003247,
2.388520577494773,
5.850656654999999
],
[
1.1259593982334415,
0.7961735258315907,
1.9502188849999995
]
] |
[
[
3.3778781947003256,
0,
1.9502188849999995
],
[
1.125959398233441,
3.1846941033263643,
1.9502188849999993
],
[
0,
0,
3.9004377699999995
]
] |
[
20,
9,
9
] |
[
1,
1,
1
] | -4.224281
| 7.2479
| 0
| 225
| 225
|
[
"Ca",
"F"
] |
mp-755905
|
mp-755905
|
Na3VO3
|
# generated using pymatgen
data_Na3VO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90028845
_cell_length_b 6.02118764
_cell_length_c 6.48055583
_cell_angle_alpha 63.83738264
_cell_angle_beta 89.25415152
_cell_angle_gamma 87.44270701
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VO3
_chemical_formula_sum 'Na6 V2 O6'
_cell_volume 206.43332133
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.06536800 0.76105900 0.44916600 1
Na Na1 1 0.93455300 0.23903100 0.55067000 1
Na Na2 1 0.13751900 0.77698400 0.98405800 1
Na Na3 1 0.86251300 0.22298600 0.01588800 1
Na Na4 1 0.42945100 0.26774100 0.74742300 1
Na Na5 1 0.57038100 0.73236100 0.25257500 1
V V6 1 0.62728300 0.81100200 0.68989400 1
V V7 1 0.37282000 0.18893300 0.31014200 1
O O8 1 0.23869300 0.10549300 0.09564800 1
O O9 1 0.76132600 0.89453900 0.90443800 1
O O10 1 0.25528900 0.47239900 0.34179800 1
O O11 1 0.74468400 0.52754300 0.65822500 1
O O12 1 0.30562100 0.92531500 0.63000500 1
O O13 1 0.69449700 0.07461600 0.37006800 1
|
# generated using pymatgen
data_Na3VO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90028845
_cell_length_b 6.02118764
_cell_length_c 6.48055583
_cell_angle_alpha 116.16261736
_cell_angle_beta 89.25415152
_cell_angle_gamma 92.55729299
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3VO3
_chemical_formula_sum 'Na6 V2 O6'
_cell_volume 206.43332130
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.93463200 0.76105900 0.55083400 1.0
Na Na1 1 0.06536800 0.23894100 0.44916600 1.0
Na Na2 1 0.86248100 0.77698400 0.01594200 1.0
Na Na3 1 0.13751900 0.22301600 0.98405800 1.0
Na Na4 1 0.57054900 0.26774100 0.25257700 1.0
Na Na5 1 0.42945100 0.73225900 0.74742300 1.0
V V6 1 0.37271700 0.81100200 0.31010600 1.0
V V7 1 0.62728300 0.18899800 0.68989400 1.0
O O8 1 0.76130700 0.10549300 0.90435200 1.0
O O9 1 0.23869300 0.89450700 0.09564800 1.0
O O10 1 0.74471100 0.47239900 0.65820200 1.0
O O11 1 0.25528900 0.52760100 0.34179800 1.0
O O12 1 0.69437900 0.92531500 0.36999500 1.0
O O13 1 0.30562100 0.07468500 0.63000500 1.0
|
[
[
0.5638339492743347,
4.109125672554198,
4.936374152585079
],
[
5.569626211455137,
1.2905811752259713,
4.275020757638794
],
[
0.99323789953227,
4.195108265671717,
8.45059188333968
],
[
5.140849043728788,
1.203950675598305,
0.7612058296759356
],
[
2.596352709637076,
1.4455928077788103,
5.587516396669475
],
[
3.536585179312082,
3.954178830652374,
3.6249533863317374
],
[
3.890706113023481,
4.378778962856756,
6.67217510302418
],
[
2.243791521141591,
1.0200910056811394,
2.540118392920292
],
[
1.432935891808117,
0.5695800122917671,
0.9182545773870524
],
[
4.701088869433306,
4.829813680675164,
8.294614016556224
],
[
1.6167475804604403,
2.550586562393889,
3.488803622667291
],
[
4.516984720011062,
2.8483212006904317,
5.723414225462595
],
[
2.0197309070227107,
4.99598010364438,
6.562841357414689
],
[
4.1148542875039,
0.4028682680098442,
2.649682451712598
]
] |
[
[
5.899788538567917,
0,
0.07680490470029579
],
[
0.23411663495895477,
5.3992209178975585,
2.6548641164966837
],
[
0,
0,
6.48055583
]
] |
[
11,
11,
11,
11,
11,
11,
23,
23,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.929929
| 0.3653
| 0.064408
| 2
| 2
|
[
"Na",
"O",
"V"
] |
mp-997085
|
mp-997085
|
SrAgO2
|
# generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65413700
_cell_length_b 4.57268400
_cell_length_c 7.60847400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgO2
_chemical_formula_sum 'Sr2 Ag2 O4'
_cell_volume 127.13161871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49095400 0.50000000 0.75000000 1
Sr Sr1 1 0.50904600 0.50000000 0.25000000 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.25356000 0.00000000 0.25000000 1
O O5 1 0.74644000 0.00000000 0.75000000 1
O O6 1 0.00000000 0.50000000 0.50000000 1
O O7 1 0.00000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_SrAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.65413700
_cell_length_b 4.57268400
_cell_length_c 7.60847400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAgO2
_chemical_formula_sum 'Sr2 Ag2 O4'
_cell_volume 127.13161871
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49095400 0.50000000 0.25000000 1.0
Sr Sr1 1 0.50904600 0.50000000 0.75000000 1.0
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.25356000 0.00000000 0.75000000 1.0
O O5 1 0.74644000 0.00000000 0.25000000 1.0
O O6 1 0.00000000 0.50000000 0.50000000 1.0
O O7 1 0.00000000 0.50000000 0.00000000 1.0
|
[
[
1.7940131766979999,
2.286342,
5.706355500000001
],
[
1.8601238233019997,
2.286342,
1.9021185000000003
],
[
0,
0,
3.804237
],
[
0,
0,
0
],
[
0.92654297772,
0,
1.9021185
],
[
2.72759402228,
0,
5.7063555
],
[
-1.3999807060280787e-16,
2.286342,
3.804237
],
[
-1.3999807060280787e-16,
2.286342,
1.3999807060280787e-16
]
] |
[
[
3.654137,
0,
2.237513590347956e-16
],
[
-2.7999614120561575e-16,
4.572684,
2.7999614120561575e-16
],
[
0,
0,
7.608474
]
] |
[
38,
38,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.825984
| 0
| 0.003463
| 51
| 51
|
[
"Sr",
"Ag",
"O"
] |
mp-1173526
|
mp-1173526
|
Nb3NiS6
|
# generated using pymatgen
data_Nb3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79109938
_cell_length_b 5.79109938
_cell_length_c 11.85469900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999292
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3NiS6
_chemical_formula_sum 'Nb6 Ni2 S12'
_cell_volume 344.30492087
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1
Nb Nb1 1 0.00000000 0.00000000 0.50000000 1
Nb Nb2 1 0.33333300 0.66666700 0.50311300 1
Nb Nb3 1 0.66666700 0.33333300 0.00311300 1
Nb Nb4 1 0.66666700 0.33333300 0.49688700 1
Nb Nb5 1 0.33333300 0.66666700 0.99688700 1
Ni Ni6 1 0.33333300 0.66666700 0.25000000 1
Ni Ni7 1 0.66666700 0.33333300 0.75000000 1
S S8 1 0.33182700 0.99913800 0.13245200 1
S S9 1 0.00086200 0.33268800 0.13245200 1
S S10 1 0.66817300 0.00086200 0.63245200 1
S S11 1 0.99913800 0.33182700 0.86754800 1
S S12 1 0.66731200 0.66817300 0.13245200 1
S S13 1 0.99913800 0.66731200 0.63245200 1
S S14 1 0.33268800 0.00086200 0.86754800 1
S S15 1 0.00086200 0.66817300 0.36754800 1
S S16 1 0.33268800 0.33182700 0.63245200 1
S S17 1 0.66731200 0.99913800 0.36754800 1
S S18 1 0.66817300 0.66731200 0.86754800 1
S S19 1 0.33182700 0.33268800 0.36754800 1
|
# generated using pymatgen
data_Nb3NiS6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79109938
_cell_length_b 5.79109938
_cell_length_c 11.85469900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3NiS6
_chemical_formula_sum 'Nb6 Ni2 S12'
_cell_volume 344.30489629
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.00000000 1.0
Nb Nb1 1 0.00000000 0.00000000 0.50000000 1.0
Nb Nb2 1 0.33333333 0.66666667 0.50311300 1.0
Nb Nb3 1 0.66666667 0.33333333 0.00311300 1.0
Nb Nb4 1 0.66666667 0.33333333 0.49688700 1.0
Nb Nb5 1 0.33333333 0.66666667 0.99688700 1.0
Ni Ni6 1 0.33333333 0.66666667 0.25000000 1.0
Ni Ni7 1 0.66666667 0.33333333 0.75000000 1.0
S S8 1 0.33182700 0.99913800 0.13245200 1.0
S S9 1 0.00086200 0.33268900 0.13245200 1.0
S S10 1 0.66817300 0.00086200 0.63245200 1.0
S S11 1 0.99913800 0.33182700 0.86754800 1.0
S S12 1 0.66731100 0.66817300 0.13245200 1.0
S S13 1 0.99913800 0.66731100 0.63245200 1.0
S S14 1 0.33268900 0.00086200 0.86754800 1.0
S S15 1 0.00086200 0.66817300 0.36754800 1.0
S S16 1 0.33268900 0.33182700 0.63245200 1.0
S S17 1 0.66731100 0.99913800 0.36754800 1.0
S S18 1 0.66817300 0.66731100 0.86754800 1.0
S S19 1 0.33182700 0.33268900 0.36754800 1.0
|
[
[
0,
0,
0
],
[
0,
0,
5.9273495
],
[
2.8955499998648193,
1.6717463333399207,
5.8904458220130005
],
[
6.506721087654701e-16,
3.3434926666798406,
11.817795322013
],
[
6.506721087654701e-16,
3.3434926666798406,
5.964253177987001
],
[
2.8955499998648193,
1.6717463333399207,
0.03690367798700291
],
[
2.8955499998648193,
1.6717463333399207,
8.891024250000001
],
[
6.506721087654701e-16,
3.3434926666798406,
2.963674750000001
],
[
1.9372242941595585,
3.3467241523421882,
10.284520408052002
],
[
4.825289297274728,
1.6641866964205578,
10.284520408052002
],
[
0.9583257057052605,
1.6685148476775735,
4.357170908052001
],
[
-0.9583257057052589,
1.668514847677573,
1.5701785919480016
],
[
1.9241364081601704,
0.004318120779017021,
10.284520408052
],
[
-1.9297392974099081,
3.3510523035992037,
4.357170908052
],
[
1.9297392974099092,
3.351052303599204,
1.5701785919480016
],
[
3.8538757055700783,
3.3467241523421887,
7.497528091948002
],
[
0.9714135917046491,
5.010920879240746,
4.357170908052002
],
[
0.9658107024549104,
1.6641866964205576,
7.497528091948001
],
[
-0.9714135917046486,
5.010920879240745,
1.5701785919480025
],
[
3.8669635915694687,
0.004318120779016923,
7.497528091948001
]
] |
[
[
5.791099999729639,
0,
1.6404851154318736e-15
],
[
-2.8955499998648193,
5.015239000019762,
3.5460256596306103e-16
],
[
0,
0,
11.854699
]
] |
[
41,
41,
41,
41,
41,
41,
28,
28,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.281838
| 0
| 0
| 182
| 182
|
[
"Nb",
"Ni",
"S"
] |
mp-865730
|
mp-865730
|
TiZnAu2
|
# generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55869621
_cell_length_b 4.55869621
_cell_length_c 4.55869621
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti1 Zn1 Au2'
_cell_volume 66.98953397
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Zn Zn1 1 0.00000000 0.00000000 0.00000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TiZnAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44697001
_cell_length_b 6.44697001
_cell_length_c 6.44697001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiZnAu2
_chemical_formula_sum 'Ti4 Zn4 Au8'
_cell_volume 267.95813676
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti1 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti3 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
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6319644839972267,
1.8610799344765907,
4.55869621
],
[
0,
0,
0
],
[
3.94794672599584,
2.791619901714887,
6.838044315
],
[
1.315982241998613,
0.9305399672382954,
2.279348105
]
] |
[
[
3.94794672599584,
0,
2.2793481050000004
],
[
1.3159822419986125,
3.722159868953183,
2.2793481050000004
],
[
0,
0,
4.55869621
]
] |
[
22,
30,
79,
79
] |
[
1,
1,
1
] | -0.350654
| 0
| 0
| 225
| 225
|
[
"Ti",
"Zn",
"Au"
] |
mp-1222544
|
mp-1222544
|
Li4CoRuO6
|
# generated using pymatgen
data_Li4CoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04587919
_cell_length_b 5.04587919
_cell_length_c 5.09269868
_cell_angle_alpha 80.46133205
_cell_angle_beta 80.46133205
_cell_angle_gamma 119.97754102
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CoRuO6
_chemical_formula_sum 'Li4 Co1 Ru1 O6'
_cell_volume 105.97463421
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66967700 0.33032300 0.00000000 1
Li Li1 1 0.33856300 0.66143700 0.00000000 1
Li Li2 1 0.99256200 0.00743800 0.00000000 1
Li Li3 1 0.83314800 0.16685200 0.50000000 1
Co Co4 1 0.50018600 0.49981400 0.50000000 1
Ru Ru5 1 0.16637500 0.83362500 0.50000000 1
O O6 1 0.55926600 0.88778700 0.26944900 1
O O7 1 0.26511300 0.24734400 0.27358400 1
O O8 1 0.90456700 0.59432600 0.27226500 1
O O9 1 0.40567400 0.09543300 0.72773500 1
O O10 1 0.11221300 0.44073400 0.73055100 1
O O11 1 0.75265600 0.73488700 0.72641600 1
|
# generated using pymatgen
data_Li4CoRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04759200
_cell_length_b 8.73873001
_cell_length_c 5.09269868
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.34854495
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4CoRuO6
_chemical_formula_sum 'Li8 Co2 Ru2 O12'
_cell_volume 211.94926894
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.83032300 0.00000000 1.0
Li Li1 1 0.50000000 0.16143700 0.00000000 1.0
Li Li2 1 0.50000000 0.50743800 0.00000000 1.0
Li Li3 1 0.50000000 0.66685200 0.50000000 1.0
Li Li4 1 0.00000000 0.33032300 0.00000000 1.0
Li Li5 1 0.00000000 0.66143700 0.00000000 1.0
Li Li6 1 0.00000000 0.00743800 0.00000000 1.0
Li Li7 1 0.00000000 0.16685200 0.50000000 1.0
Co Co8 1 0.50000000 0.99981400 0.50000000 1.0
Co Co9 1 0.00000000 0.49981400 0.50000000 1.0
Ru Ru10 1 0.50000000 0.33362500 0.50000000 1.0
Ru Ru11 1 0.00000000 0.83362500 0.50000000 1.0
O O12 1 0.27647350 0.16426050 0.26944900 1.0
O O13 1 0.74377150 0.99111550 0.27358400 1.0
O O14 1 0.25055350 0.84487950 0.27226500 1.0
O O15 1 0.74944650 0.84487950 0.72773500 1.0
O O16 1 0.72352650 0.16426050 0.73055100 1.0
O O17 1 0.25622850 0.99111550 0.72641600 1.0
O O18 1 0.77647350 0.66426050 0.26944900 1.0
O O19 1 0.24377150 0.49111550 0.27358400 1.0
O O20 1 0.75055350 0.34487950 0.27226500 1.0
O O21 1 0.24944650 0.34487950 0.72773500 1.0
O O22 1 0.22352650 0.66426050 0.73055100 1.0
O O23 1 0.75622850 0.49111550 0.72641600 1.0
|
[
[
-0.16244764149236254,
2.8004571878825777,
-0.8361687654428085
],
[
2.3782547677978467,
1.4158037186600239,
4.256529914557191
],
[
-2.6400073261437798,
4.15069860144384,
-0.8361687654428084
],
[
-1.416792560611095,
3.4840606817465636,
1.7101805745571914
],
[
1.1380899137091893,
2.0916792408552705,
1.7101805745571914
],
[
3.699486930892317,
0.6957474493434356,
1.7101805745571914
],
[
1.8904954842595012,
0.46925264332486805,
0.909865556282015
],
[
1.6269082230068983,
3.147459006659851,
0.14944388181602844
],
[
-0.6192498917593199,
1.6964486897968374,
0.9675535845654503
],
[
0.5177443453658166,
3.7827208595657003,
2.452807564548933
],
[
2.909344585548763,
2.3387401532953014,
2.510495592832368
],
[
0.5157810246884196,
1.1086502992504055,
3.2709172672983544
]
] |
[
[
4.976114809344024,
0,
-0.8361687654428085
],
[
-2.6970805532507596,
4.18180285104995,
-0.8361687654428085
],
[
0,
0,
5.09269868
]
] |
[
3,
3,
3,
3,
27,
44,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.872461
| 0.6255
| 0.004941
| 5
| 5
|
[
"Co",
"Li",
"O",
"Ru"
] |
mp-683
|
mp-683
|
Pr2C3
|
# generated using pymatgen
data_Pr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.53443487
_cell_length_b 7.53443487
_cell_length_c 7.53443487
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2C3
_chemical_formula_sum 'Pr8 C12'
_cell_volume 329.25331656
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.10348800 1
Pr Pr1 1 0.60348800 0.50000000 0.00000000 1
Pr Pr2 1 0.00000000 0.60348800 0.50000000 1
Pr Pr3 1 0.89651200 0.89651200 0.89651200 1
Pr Pr4 1 0.00000000 0.10348800 0.50000000 1
Pr Pr5 1 0.39651200 0.39651200 0.39651200 1
Pr Pr6 1 0.10348800 0.50000000 0.00000000 1
Pr Pr7 1 0.50000000 0.00000000 0.60348800 1
C C8 1 0.54867800 0.75000000 0.29867800 1
C C9 1 0.75000000 0.45132200 0.70132200 1
C C10 1 0.25000000 0.04867800 0.79867800 1
C C11 1 0.45132200 0.70132200 0.75000000 1
C C12 1 0.04867800 0.79867800 0.25000000 1
C C13 1 0.70132200 0.75000000 0.45132200 1
C C14 1 0.29867800 0.54867800 0.75000000 1
C C15 1 0.25000000 0.20132200 0.95132200 1
C C16 1 0.20132200 0.95132200 0.25000000 1
C C17 1 0.75000000 0.29867800 0.54867800 1
C C18 1 0.95132200 0.25000000 0.20132200 1
C C19 1 0.79867800 0.25000000 0.04867800 1
|
# generated using pymatgen
data_Pr2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70001600
_cell_length_b 8.70001600
_cell_length_c 8.70001600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2C3
_chemical_formula_sum 'Pr16 C24'
_cell_volume 658.50663341
_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
Pr Pr0 1 0.30174400 0.19825600 0.80174400 1.0
Pr Pr1 1 0.05174400 0.55174400 0.94825600 1.0
Pr Pr2 1 0.94825600 0.05174400 0.55174400 1.0
Pr Pr3 1 0.44825600 0.44825600 0.44825600 1.0
Pr Pr4 1 0.19825600 0.80174400 0.30174400 1.0
Pr Pr5 1 0.19825600 0.19825600 0.19825600 1.0
Pr Pr6 1 0.80174400 0.30174400 0.19825600 1.0
Pr Pr7 1 0.55174400 0.94825600 0.05174400 1.0
Pr Pr8 1 0.80174400 0.69825600 0.30174400 1.0
Pr Pr9 1 0.55174400 0.05174400 0.44825600 1.0
Pr Pr10 1 0.44825600 0.55174400 0.05174400 1.0
Pr Pr11 1 0.94825600 0.94825600 0.94825600 1.0
Pr Pr12 1 0.69825600 0.30174400 0.80174400 1.0
Pr Pr13 1 0.69825600 0.69825600 0.69825600 1.0
Pr Pr14 1 0.30174400 0.80174400 0.69825600 1.0
Pr Pr15 1 0.05174400 0.44825600 0.55174400 1.0
C C16 1 0.04867800 0.50000000 0.25000000 1.0
C C17 1 0.50000000 0.25000000 0.20132200 1.0
C C18 1 0.50000000 0.75000000 0.29867800 1.0
C C19 1 0.25000000 0.20132200 0.50000000 1.0
C C20 1 0.75000000 0.29867800 0.50000000 1.0
C C21 1 0.20132200 0.50000000 0.25000000 1.0
C C22 1 0.25000000 0.04867800 0.50000000 1.0
C C23 1 0.50000000 0.75000000 0.45132200 1.0
C C24 1 0.75000000 0.45132200 0.50000000 1.0
C C25 1 0.50000000 0.25000000 0.04867800 1.0
C C26 1 0.45132200 0.50000000 0.75000000 1.0
C C27 1 0.29867800 0.50000000 0.75000000 1.0
C C28 1 0.54867800 0.00000000 0.75000000 1.0
C C29 1 0.00000000 0.75000000 0.70132200 1.0
C C30 1 0.00000000 0.25000000 0.79867800 1.0
C C31 1 0.75000000 0.70132200 0.00000000 1.0
C C32 1 0.25000000 0.79867800 0.00000000 1.0
C C33 1 0.70132200 0.00000000 0.75000000 1.0
C C34 1 0.75000000 0.54867800 0.00000000 1.0
C C35 1 0.00000000 0.25000000 0.95132200 1.0
C C36 1 0.25000000 0.95132200 0.00000000 1.0
C C37 1 0.00000000 0.75000000 0.54867800 1.0
C C38 1 0.95132200 0.00000000 0.25000000 1.0
C C39 1 0.79867800 0.00000000 0.25000000 1.0
|
[
[
3.184201431901161,
5.515198660363748,
-1.5156470107746594
],
[
-1.7758833300062697,
3.0759201552035824,
3.291201886104937
],
[
3.1842014319011605,
0.6366416500434166,
2.251570424225342
],
[
0.735130456222756,
3.536692702635782e-16,
7.274527004609244
],
[
1.408318101894891,
3.7125618052469984,
0.9958312795037192
],
[
0.7351304562227554,
6.151840310407165,
3.5073095696092436
],
[
5.327649990018808,
3.0759201552035824,
-2.9874938400085735
],
[
1.4083181018948916,
2.4392785051601655,
4.763048714503719
],
[
3.378873762536448,
2.7764608725735824,
-1.0112316651284143
],
[
-0.542155870050955,
4.613880232805373,
-2.266970809513776
],
[
0.5421558700509537,
1.5379600776017905,
2.2669708095137744
],
[
-1.6029904325301796,
5.852381027777165,
2.266970809850036
],
[
3.3788737625364478,
3.3753794378335815,
2.7559857698715864
],
[
2.8367178924854946,
1.8374193602317912,
-0.24450748084590973
],
[
-1.060834562479226,
4.913339515435373,
1.5002466255675302
],
[
-0.5421558700509544,
1.5379600776017905,
1.5002466254862252
],
[
2.836717892485494,
4.314420950175374,
3.5227099541540916
],
[
0.5421558700509537,
4.613880232805373,
-1.5002466254862268
],
[
5.500542887494898,
0.29945928263,
3.5227099537365234
],
[
6.042698757545852,
1.2385007949717917,
2.7559857694540186
]
] |
[
[
7.103533320025078,
0,
-2.511478291113512
],
[
-3.5517666600125395,
6.151840310407165,
-2.5114782894432444
],
[
0,
0,
7.53443487
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] |
[
1,
1,
1
] | -0.141654
| 0
| 0
| 220
| 220
|
[
"C",
"Pr"
] |
mp-756355
|
mp-756355
|
Li3V4CuO12
|
# generated using pymatgen
data_Li3V4CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86515835
_cell_length_b 6.86515835
_cell_length_c 5.86640319
_cell_angle_alpha 74.08733757
_cell_angle_beta 74.08733757
_cell_angle_gamma 83.28070339
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4CuO12
_chemical_formula_sum 'Li3 V4 Cu1 O12'
_cell_volume 255.44068648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90493200 0.09506800 0.00000000 1
Li Li1 1 0.75668400 0.24331600 0.50000000 1
Li Li2 1 0.24333500 0.75666500 0.00000000 1
V V3 1 0.79948200 0.61032200 0.01981500 1
V V4 1 0.61092600 0.79936700 0.51879000 1
V V5 1 0.38967800 0.20051800 0.98018500 1
V V6 1 0.20063300 0.38907400 0.48121000 1
Cu Cu7 1 0.09233300 0.90766700 0.50000000 1
O O8 1 0.98421200 0.78368300 0.90072900 1
O O9 1 0.90122800 0.37353200 0.07635400 1
O O10 1 0.78652200 0.98153600 0.40927700 1
O O11 1 0.64012800 0.64216200 0.81035900 1
O O12 1 0.62646800 0.09877200 0.92364600 1
O O13 1 0.63985700 0.63919300 0.31068800 1
O O14 1 0.35783800 0.35987200 0.18964100 1
O O15 1 0.37139800 0.90123800 0.57791500 1
O O16 1 0.36080700 0.36014300 0.68931200 1
O O17 1 0.21631700 0.01578800 0.09927100 1
O O18 1 0.09876200 0.62860200 0.42208500 1
O O19 1 0.01846400 0.21347800 0.59072300 1
|
# generated using pymatgen
data_Li3V4CuO12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.26108200
_cell_length_b 9.12314600
_cell_length_c 5.86640319
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.52260253
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3V4CuO12
_chemical_formula_sum 'Li6 V8 Cu2 O24'
_cell_volume 510.88137243
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.09506800 0.00000000 1.0
Li Li1 1 0.00000000 0.24331600 0.50000000 1.0
Li Li2 1 0.00000000 0.75666500 0.00000000 1.0
Li Li3 1 0.50000000 0.59506800 0.00000000 1.0
Li Li4 1 0.50000000 0.74331600 0.50000000 1.0
Li Li5 1 0.50000000 0.25666500 0.00000000 1.0
V V6 1 0.20490200 0.40542000 0.98018500 1.0
V V7 1 0.20514650 0.59422050 0.48121000 1.0
V V8 1 0.79509800 0.40542000 0.01981500 1.0
V V9 1 0.79485350 0.59422050 0.51879000 1.0
V V10 1 0.70490200 0.90542000 0.98018500 1.0
V V11 1 0.70514650 0.09422050 0.48121000 1.0
V V12 1 0.29509800 0.90542000 0.01981500 1.0
V V13 1 0.29485350 0.09422050 0.51879000 1.0
Cu Cu14 1 0.00000000 0.90766700 0.50000000 1.0
Cu Cu15 1 0.50000000 0.40766700 0.50000000 1.0
O O16 1 0.38394750 0.39973550 0.09927100 1.0
O O17 1 0.13738000 0.23615200 0.92364600 1.0
O O18 1 0.38402900 0.59750700 0.59072300 1.0
O O19 1 0.14114500 0.50101700 0.18964100 1.0
O O20 1 0.86262000 0.23615200 0.07635400 1.0
O O21 1 0.13952500 0.49966800 0.68931200 1.0
O O22 1 0.85885500 0.50101700 0.81035900 1.0
O O23 1 0.13631800 0.76492000 0.42208500 1.0
O O24 1 0.86047500 0.49966800 0.31068800 1.0
O O25 1 0.61605250 0.39973550 0.90072900 1.0
O O26 1 0.86368200 0.76492000 0.57791500 1.0
O O27 1 0.61597100 0.59750700 0.40927700 1.0
O O28 1 0.88394750 0.89973550 0.09927100 1.0
O O29 1 0.63738000 0.73615200 0.92364600 1.0
O O30 1 0.88402900 0.09750700 0.59072300 1.0
O O31 1 0.64114500 0.00101700 0.18964100 1.0
O O32 1 0.36262000 0.73615200 0.07635400 1.0
O O33 1 0.63952500 0.99966800 0.68931200 1.0
O O34 1 0.35885500 0.00101700 0.81035900 1.0
O O35 1 0.63631800 0.26492000 0.42208500 1.0
O O36 1 0.36047500 0.99966800 0.31068800 1.0
O O37 1 0.11605250 0.89973550 0.90072900 1.0
O O38 1 0.36368200 0.26492000 0.57791500 1.0
O O39 1 0.11597100 0.09750700 0.40927700 1.0
|
[
[
7.2055338272322125,
5.968327309441514,
2.987954049789507
],
[
4.1285243208441464,
4.990582476713656,
3.0824174134783475
],
[
0.4205378336845133,
1.6048752014990642,
5.390086159687014
],
[
6.203270110560497,
2.5700559260679805,
3.2661319115159206
],
[
3.061536821900601,
1.3232413187677965,
3.6061941179233776
],
[
1.4934738894478539,
5.272849511352146,
4.864019062632888
],
[
3.9826273743922727,
4.029260021579375,
6.812935976098751
],
[
2.980375758795366,
0.6089668234327699,
7.1096460682408065
],
[
0.9338925931278076,
1.4266825116102209,
0.4418134577715103
],
[
6.293525889932006,
4.131764677225699,
2.666895849377302
],
[
3.364536953278382,
0.121776216822401,
2.430511754076597
],
[
1.6883048630631259,
2.3600605435059574,
3.063033967125338
],
[
1.9882847715275154,
5.943898198354525,
3.4110840888753264
],
[
4.512383359602092,
2.3796420853032765,
3.8709511753260615
],
[
5.678012726550187,
4.221856917357522,
6.226115722188576
],
[
2.5519207159788477,
0.6513682152195562,
5.073666160056941
],
[
2.858596983315435,
4.220069582286093,
5.401843510517476
],
[
6.782499606404491,
6.491205259489167,
7.61941978677955
],
[
3.9022289082957835,
2.449493250401091,
7.414990186664811
],
[
3.6682676145976654,
5.18737400387715,
8.028463201995493
]
] |
[
[
5.641606965449921,
0,
1.6084020750512302
],
[
1.7282258355128246,
6.595332366897749,
0.8032593617205233
],
[
0,
0,
6.865158350000001
]
] |
[
3,
3,
3,
23,
23,
23,
23,
29,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.249886
| 1.0885
| 0.039687
| 5
| 5
|
[
"Cu",
"Li",
"O",
"V"
] |
mp-3213
|
mp-3213
|
LaMnSi2
|
# generated using pymatgen
data_LaMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10917924
_cell_length_b 9.10917924
_cell_length_c 4.02692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 153.57958418
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnSi2
_chemical_formula_sum 'La2 Mn2 Si4'
_cell_volume 148.67825607
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10252800 0.89747200 0.25000000 1
La La1 1 0.89747200 0.10252800 0.75000000 1
Mn Mn2 1 0.24918000 0.75082000 0.75000000 1
Mn Mn3 1 0.75082000 0.24918000 0.25000000 1
Si Si4 1 0.32013600 0.67986400 0.25000000 1
Si Si5 1 0.67986400 0.32013600 0.75000000 1
Si Si6 1 0.53624500 0.46375500 0.75000000 1
Si Si7 1 0.46375500 0.53624500 0.25000000 1
|
# generated using pymatgen
data_LaMnSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16333800
_cell_length_b 17.73626800
_cell_length_c 4.02692500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnSi2
_chemical_formula_sum 'La4 Mn4 Si8'
_cell_volume 297.35651203
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39747200 0.75000000 1.0
La La1 1 0.00000000 0.10252800 0.25000000 1.0
La La2 1 0.00000000 0.89747200 0.75000000 1.0
La La3 1 0.50000000 0.60252800 0.25000000 1.0
Mn Mn4 1 0.50000000 0.25082000 0.25000000 1.0
Mn Mn5 1 0.00000000 0.24918000 0.75000000 1.0
Mn Mn6 1 0.00000000 0.75082000 0.25000000 1.0
Mn Mn7 1 0.50000000 0.74918000 0.75000000 1.0
Si Si8 1 0.50000000 0.17986400 0.75000000 1.0
Si Si9 1 0.00000000 0.32013600 0.25000000 1.0
Si Si10 1 0.00000000 0.46375500 0.25000000 1.0
Si Si11 1 0.50000000 0.03624500 0.75000000 1.0
Si Si12 1 0.00000000 0.67986400 0.75000000 1.0
Si Si13 1 0.50000000 0.82013600 0.25000000 1.0
Si Si14 1 0.50000000 0.96375500 0.25000000 1.0
Si Si15 1 0.00000000 0.53624500 0.75000000 1.0
|
[
[
3.0201937500000007,
3.637605328834666,
6.38741099149214
],
[
1.00673125,
0.4155632701128958,
1.7703442594915788
],
[
1.0067312500000005,
3.0432000474618075,
3.8551805145203955
],
[
3.0201937500000002,
1.0099685514857535,
4.302574736463324
],
[
3.0201937500000007,
2.7556034163548846,
2.629987910778155
],
[
1.0067312500000003,
1.2975651825926764,
5.527767340205563
],
[
1.0067312500000003,
1.8796772036049263,
8.007627204866155
],
[
3.0201937500000007,
2.173491395342635,
0.15012804611756408
]
] |
[
[
4.026925,
0,
2.465780405828228e-16
],
[
6.517992226925692e-16,
4.053168598947561,
-0.9514239890162814
],
[
0,
0,
9.10917924
]
] |
[
57,
57,
25,
25,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.575251
| 0
| 0
| 63
| 63
|
[
"La",
"Mn",
"Si"
] |
mp-1206555
|
mp-1206555
|
Dy2CdCu2
|
# generated using pymatgen
data_Dy2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63002800
_cell_length_b 7.63002800
_cell_length_c 3.65158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdCu2
_chemical_formula_sum 'Dy4 Cd2 Cu4'
_cell_volume 212.58522795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67673500 0.17673500 0.50000000 1
Dy Dy1 1 0.32326500 0.82326500 0.50000000 1
Dy Dy2 1 0.17673500 0.32326500 0.50000000 1
Dy Dy3 1 0.82326500 0.67673500 0.50000000 1
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1
Cu Cu6 1 0.11702000 0.61702000 0.00000000 1
Cu Cu7 1 0.88298000 0.38298000 0.00000000 1
Cu Cu8 1 0.61702000 0.88298000 0.00000000 1
Cu Cu9 1 0.38298000 0.11702000 0.00000000 1
|
# generated using pymatgen
data_Dy2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63002800
_cell_length_b 7.63002800
_cell_length_c 3.65158000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2CdCu2
_chemical_formula_sum 'Dy4 Cd2 Cu4'
_cell_volume 212.58522795
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17673500 0.67673500 0.50000000 1.0
Dy Dy1 1 0.82326500 0.32326500 0.50000000 1.0
Dy Dy2 1 0.32326500 0.17673500 0.50000000 1.0
Dy Dy3 1 0.67673500 0.82326500 0.50000000 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00000000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.00000000 1.0
Cu Cu6 1 0.61702000 0.11702000 0.00000000 1.0
Cu Cu7 1 0.38298000 0.88298000 0.00000000 1.0
Cu Cu8 1 0.88298000 0.61702000 0.00000000 1.0
Cu Cu9 1 0.11702000 0.38298000 0.00000000 1.0
|
[
[
1.8257899999999998,
5.163506998580001,
1.3484929985800007
],
[
1.8257899999999996,
2.4665210014200007,
6.281535001420001
],
[
1.82579,
1.34849299858,
2.4665210014200007
],
[
1.8257899999999994,
6.28153500142,
5.163506998580002
],
[
0,
0,
0
],
[
3.6515799999999996,
3.815014,
3.8150140000000006
],
[
3.65158,
0.8928658765600002,
4.707879876560001
],
[
3.6515799999999996,
6.737162123440001,
2.922148123440001
],
[
3.6515799999999996,
4.70787987656,
6.737162123440002
],
[
3.65158,
2.9221481234400004,
0.8928658765600005
]
] |
[
[
3.65158,
0,
2.235947879415246e-16
],
[
-4.67204468380234e-16,
7.630028,
4.67204468380234e-16
],
[
0,
0,
7.630028
]
] |
[
66,
66,
66,
66,
48,
48,
29,
29,
29,
29
] |
[
1,
1,
1
] | -0.297991
| 0
| 0
| 127
| 127
|
[
"Cd",
"Cu",
"Dy"
] |
mp-5493
|
mp-5493
|
PrSi2Ni
|
# generated using pymatgen
data_PrSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.49376912
_cell_length_b 8.49376912
_cell_length_c 4.06612100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.58631016
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Ni
_chemical_formula_sum 'Pr2 Si4 Ni2'
_cell_volume 139.58444120
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10662100 0.89337900 0.25000000 1
Pr Pr1 1 0.89337900 0.10662100 0.75000000 1
Si Si2 1 0.74995000 0.25005000 0.25000000 1
Si Si3 1 0.25005000 0.74995000 0.75000000 1
Si Si4 1 0.54095300 0.45904700 0.75000000 1
Si Si5 1 0.45904700 0.54095300 0.25000000 1
Ni Ni6 1 0.68171500 0.31828500 0.75000000 1
Ni Ni7 1 0.31828500 0.68171500 0.25000000 1
|
# generated using pymatgen
data_PrSi2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16913600
_cell_length_b 16.46799200
_cell_length_c 4.06612100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSi2Ni
_chemical_formula_sum 'Pr4 Si8 Ni4'
_cell_volume 279.16888235
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39337900 0.75000000 1.0
Pr Pr1 1 0.00000000 0.10662100 0.25000000 1.0
Pr Pr2 1 0.00000000 0.89337900 0.75000000 1.0
Pr Pr3 1 0.50000000 0.60662100 0.25000000 1.0
Si Si4 1 0.00000000 0.25005000 0.75000000 1.0
Si Si5 1 0.50000000 0.24995000 0.25000000 1.0
Si Si6 1 0.00000000 0.45904700 0.25000000 1.0
Si Si7 1 0.50000000 0.04095300 0.75000000 1.0
Si Si8 1 0.50000000 0.75005000 0.75000000 1.0
Si Si9 1 0.00000000 0.74995000 0.25000000 1.0
Si Si10 1 0.50000000 0.95904700 0.25000000 1.0
Si Si11 1 0.00000000 0.54095300 0.75000000 1.0
Ni Ni12 1 0.00000000 0.31828500 0.25000000 1.0
Ni Ni13 1 0.50000000 0.18171500 0.75000000 1.0
Ni Ni14 1 0.50000000 0.81828500 0.25000000 1.0
Ni Ni15 1 0.00000000 0.68171500 0.75000000 1.0
|
[
[
3.0495907500000006,
3.6107049541217524,
5.768433000983189
],
[
1.01653025,
0.4309223441713034,
1.7021334196811746
],
[
3.04959075,
1.0106089059381782,
3.991882101943124
],
[
1.0165302500000004,
3.031018392354877,
3.4786843187212386
],
[
1.0165302500000002,
1.8552968863995325,
7.3283803369353535
],
[
3.0495907500000006,
2.1863304118935236,
0.1421860837290096
],
[
1.0165302500000002,
1.2863893446372054,
5.081208537560357
],
[
3.0495907500000006,
2.755237953655851,
2.389357883104006
]
] |
[
[
4.066121,
0,
2.489781033797917e-16
],
[
6.499432399936454e-16,
4.041627298293056,
-1.023202699335637
],
[
0,
0,
8.49376912
]
] |
[
59,
59,
14,
14,
14,
14,
28,
28
] |
[
1,
1,
1
] | -0.774192
| 0
| 0
| 63
| 63
|
[
"Ni",
"Pr",
"Si"
] |
mp-9244
|
mp-9244
|
LiBC
|
# generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74906241
_cell_length_b 2.74906241
_cell_length_c 7.01974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000983
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBC
_chemical_formula_sum 'Li2 B2 C2'
_cell_volume 45.94316790
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.00000000 0.00000000 0.00000000 1
B B2 1 0.33333300 0.66666700 0.75000000 1
B B3 1 0.66666700 0.33333300 0.25000000 1
C C4 1 0.33333300 0.66666700 0.25000000 1
C C5 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_LiBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74906241
_cell_length_b 2.74906241
_cell_length_c 7.01974200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiBC
_chemical_formula_sum 'Li2 B2 C2'
_cell_volume 45.94317251
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
B B2 1 0.33333333 0.66666667 0.75000000 1.0
B B3 1 0.66666667 0.33333333 0.25000000 1.0
C C4 1 0.33333333 0.66666667 0.25000000 1.0
C C5 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
0,
0,
3.509871
],
[
0,
0,
0
],
[
1.374531000771602,
0.7935860005200603,
1.7549355000000006
],
[
2.7748633032403583e-16,
1.5871720010401207,
5.264806500000001
],
[
1.374531000771602,
0.7935860005200603,
5.264806500000001
],
[
2.7748633032403583e-16,
1.5871720010401207,
1.7549355000000004
]
] |
[
[
2.7490620015432032,
0,
7.787458850894514e-16
],
[
-1.3745310007716012,
2.3807580015601815,
1.6833152405314045e-16
],
[
0,
0,
7.019742
]
] |
[
3,
3,
5,
5,
6,
6
] |
[
1,
1,
1
] | -0.375709
| 1.1272
| 0
| 194
| 194
|
[
"Li",
"B",
"C"
] |
mp-632172
|
mp-632172
|
H2
|
# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.52260974
_cell_length_b 3.52260974
_cell_length_c 3.52260974
_cell_angle_alpha 101.51595987
_cell_angle_beta 101.51595987
_cell_angle_gamma 126.92135415
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H2
_cell_volume 31.26318558
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.88084200 0.88084200 0.00000000 1
H H1 1 0.11915800 0.11915800 0.00000000 1
|
# generated using pymatgen
data_H2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45678800
_cell_length_b 4.45678800
_cell_length_c 3.14788800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2
_chemical_formula_sum H4
_cell_volume 62.52637135
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.00000000 0.00000000 0.11915800 1.0
H H1 1 0.00000000 0.00000000 0.88084200 1.0
H H2 1 0.50000000 0.50000000 0.61915800 1.0
H H3 1 0.50000000 0.50000000 0.38084200 1.0
|
[
[
3.888711350677727,
3.1514250202221668,
5.464783158303564
],
[
0.3355713884624364,
5.590159654887965e-18,
3.690207119142419
]
] |
[
[
2.816188493113651,
0,
1.406513865140562
],
[
1.4080942460265122,
3.1514250202221668,
0.7032569323054214
],
[
0,
0,
3.52260974
]
] |
[
1,
1
] |
[
1,
1,
1
] | 0.000643
| 9.4428
| 0.000643
| 139
| 139
|
[
"H"
] |
mp-7550
|
mp-7550
|
CeNbO4
|
# generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74155455
_cell_length_b 6.74155455
_cell_length_c 5.20329046
_cell_angle_alpha 69.86798017
_cell_angle_beta 69.86798017
_cell_angle_gamma 115.55416452
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNbO4
_chemical_formula_sum 'Ce2 Nb2 O8'
_cell_volume 162.94930048
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63070700 0.36929300 0.25000000 1
Ce Ce1 1 0.36929300 0.63070700 0.75000000 1
Nb Nb2 1 0.09945200 0.90054800 0.25000000 1
Nb Nb3 1 0.90054800 0.09945200 0.75000000 1
O O4 1 0.93998400 0.35486100 0.84940200 1
O O5 1 0.64513900 0.06001600 0.65059800 1
O O6 1 0.06001600 0.64513900 0.15059800 1
O O7 1 0.35486100 0.93998400 0.34940200 1
O O8 1 0.72714400 0.79007400 0.20545300 1
O O9 1 0.20992600 0.27285600 0.29454700 1
O O10 1 0.27285600 0.20992600 0.79454700 1
O O11 1 0.79007400 0.72714400 0.70545300 1
|
# generated using pymatgen
data_CeNbO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.18939200
_cell_length_b 11.40644001
_cell_length_c 5.20329046
_cell_angle_alpha 90.00000000
_cell_angle_beta 130.20238129
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeNbO4
_chemical_formula_sum 'Ce4 Nb4 O16'
_cell_volume 325.89860146
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36929300 0.75000000 1.0
Ce Ce1 1 0.50000000 0.13070700 0.25000000 1.0
Ce Ce2 1 0.50000000 0.86929300 0.75000000 1.0
Ce Ce3 1 0.00000000 0.63070700 0.25000000 1.0
Nb Nb4 1 0.50000000 0.40054800 0.75000000 1.0
Nb Nb5 1 0.00000000 0.09945200 0.25000000 1.0
Nb Nb6 1 0.00000000 0.90054800 0.75000000 1.0
Nb Nb7 1 0.50000000 0.59945200 0.25000000 1.0
O O8 1 0.14742250 0.20743850 0.15059800 1.0
O O9 1 0.85257750 0.20743850 0.34940200 1.0
O O10 1 0.35257750 0.29256150 0.84940200 1.0
O O11 1 0.64742250 0.29256150 0.65059800 1.0
O O12 1 0.75860900 0.03146500 0.79454700 1.0
O O13 1 0.24139100 0.03146500 0.70545300 1.0
O O14 1 0.74139100 0.46853500 0.20545300 1.0
O O15 1 0.25860900 0.46853500 0.29454700 1.0
O O16 1 0.64742250 0.70743850 0.15059800 1.0
O O17 1 0.35257750 0.70743850 0.34940200 1.0
O O18 1 0.85257750 0.79256150 0.84940200 1.0
O O19 1 0.14742250 0.79256150 0.65059800 1.0
O O20 1 0.25860900 0.53146500 0.79454700 1.0
O O21 1 0.74139100 0.53146500 0.70545300 1.0
O O22 1 0.24139100 0.96853500 0.20545300 1.0
O O23 1 0.75860900 0.96853500 0.29454700 1.0
|
[
[
0.08498296873560963,
1.8271119839807035,
4.011259887597687
],
[
3.4523924746202286,
3.120482430158486,
-1.1031948545305983
],
[
1.9642313598956147,
4.45554625446422,
2.396113989199992
],
[
1.5731440834602233,
0.4920481596749697,
0.511951043867096
],
[
0.9480275944189185,
0.29693482635897694,
2.297140513215653
],
[
2.962238159129418,
1.7557083013958468,
0.8108188647322866
],
[
2.58934784893692,
4.650659587780213,
0.6109245198514347
],
[
0.5751372842264199,
3.191886112743343,
2.0972461683348023
],
[
-0.03852188031694227,
1.3499808214643625,
-0.2538005170798012
],
[
1.3558143185879667,
3.908965709156607,
-2.0769925936745155
],
[
3.57589732367278,
3.597613592674828,
3.16186555014689
],
[
2.181561124767871,
1.038628704982583,
4.985057626741603
]
] |
[
[
4.885380083470391,
0,
-1.7908916916323687
],
[
-1.3480046401145536,
4.947594414139191,
-2.0425978253005446
],
[
0,
0,
6.741554550000001
]
] |
[
58,
58,
41,
41,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.473766
| 0
| 0
| 15
| 15
|
[
"Ce",
"Nb",
"O"
] |
mp-24411
|
mp-24411
|
K2LiAlH6
|
# generated using pymatgen
data_K2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52827395
_cell_length_b 5.52827395
_cell_length_c 5.52827395
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiAlH6
_chemical_formula_sum 'K2 Li1 Al1 H6'
_cell_volume 119.46857154
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.75000000 0.75000000 1
K K1 1 0.25000000 0.25000000 0.25000000 1
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Al Al3 1 0.00000000 0.00000000 0.00000000 1
H H4 1 0.77112300 0.22887700 0.22887700 1
H H5 1 0.77112300 0.22887700 0.77112300 1
H H6 1 0.22887700 0.77112300 0.77112300 1
H H7 1 0.22887700 0.77112300 0.22887700 1
H H8 1 0.22887700 0.22887700 0.77112300 1
H H9 1 0.77112300 0.77112300 0.22887700 1
|
# generated using pymatgen
data_K2LiAlH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.81816000
_cell_length_b 7.81816000
_cell_length_c 7.81816000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiAlH6
_chemical_formula_sum 'K8 Li4 Al4 H24'
_cell_volume 477.87428555
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.75000000 0.25000000 0.25000000 1.0
K K1 1 0.75000000 0.25000000 0.75000000 1.0
K K2 1 0.75000000 0.75000000 0.75000000 1.0
K K3 1 0.75000000 0.75000000 0.25000000 1.0
K K4 1 0.25000000 0.25000000 0.75000000 1.0
K K5 1 0.25000000 0.25000000 0.25000000 1.0
K K6 1 0.25000000 0.75000000 0.25000000 1.0
K K7 1 0.25000000 0.75000000 0.75000000 1.0
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.00000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
Al Al15 1 0.50000000 0.50000000 0.00000000 1.0
H H16 1 0.00000000 0.22887700 0.00000000 1.0
H H17 1 0.00000000 0.50000000 0.27112300 1.0
H H18 1 0.00000000 0.77112300 0.00000000 1.0
H H19 1 0.00000000 0.50000000 0.72887700 1.0
H H20 1 0.72887700 0.50000000 0.00000000 1.0
H H21 1 0.77112300 0.00000000 0.00000000 1.0
H H22 1 0.00000000 0.72887700 0.50000000 1.0
H H23 1 0.00000000 0.00000000 0.77112300 1.0
H H24 1 0.00000000 0.27112300 0.50000000 1.0
H H25 1 0.00000000 0.00000000 0.22887700 1.0
H H26 1 0.72887700 0.00000000 0.50000000 1.0
H H27 1 0.77112300 0.50000000 0.50000000 1.0
H H28 1 0.50000000 0.22887700 0.50000000 1.0
H H29 1 0.50000000 0.50000000 0.77112300 1.0
H H30 1 0.50000000 0.77112300 0.50000000 1.0
H H31 1 0.50000000 0.50000000 0.22887700 1.0
H H32 1 0.22887700 0.50000000 0.50000000 1.0
H H33 1 0.27112300 0.00000000 0.50000000 1.0
H H34 1 0.50000000 0.72887700 0.00000000 1.0
H H35 1 0.50000000 0.00000000 0.27112300 1.0
H H36 1 0.50000000 0.27112300 0.00000000 1.0
H H37 1 0.50000000 0.00000000 0.72887700 1.0
H H38 1 0.22887700 0.00000000 0.00000000 1.0
H H39 1 0.27112300 0.50000000 0.00000000 1.0
|
[
[
1.5958752265932472,
1.1284541946517026,
2.7641369749999996
],
[
4.787625679779743,
3.3853625839551107,
8.292410924999999
],
[
3.1917504531864958,
2.2569083893034065,
5.528273949999999
],
[
0,
0,
0
],
[
2.3263934950672125,
3.4807079357696225,
4.029431731854149
],
[
4.057107411305777,
1.0331088428371908,
4.029431731854149
],
[
4.057107411305777,
1.0331088428371908,
7.027116168145849
],
[
2.3263934950672125,
3.4807079357696225,
7.027116168145849
],
[
1.4610365369479308,
1.0331088428371915,
5.528273949999999
],
[
4.92246436942506,
3.480707935769622,
5.52827395
]
] |
[
[
4.787625679779744,
0,
2.7641369749999996
],
[
1.5958752265932468,
4.513816778606815,
2.764136975
],
[
0,
0,
5.528273949999999
]
] |
[
19,
19,
3,
13,
1,
1,
1,
1,
1,
1
] |
[
1,
1,
1
] | -0.367347
| 2.4456
| 0.009219
| 225
| 225
|
[
"Al",
"H",
"K",
"Li"
] |
mp-10264
|
mp-10264
|
NiTe
|
# generated using pymatgen
data_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05811794
_cell_length_b 7.05811794
_cell_length_c 7.05811789
_cell_angle_alpha 31.71102413
_cell_angle_beta 31.71102413
_cell_angle_gamma 31.71102054
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTe
_chemical_formula_sum 'Ni2 Te2'
_cell_volume 86.27669577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13165400 0.13165400 0.13165400 1
Ni Ni1 1 0.86834600 0.86834600 0.86834600 1
Te Te2 1 0.25821200 0.25821200 0.25821200 1
Te Te3 1 0.74178800 0.74178800 0.74178800 1
|
# generated using pymatgen
data_NiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85673020
_cell_length_b 3.85673020
_cell_length_c 20.09303741
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiTe
_chemical_formula_sum 'Ni6 Te6'
_cell_volume 258.83007774
_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
Ni Ni0 1 0.33333333 0.66666667 0.79832067 1.0
Ni Ni1 1 0.00000000 0.00000000 0.86834600 1.0
Ni Ni2 1 0.00000000 0.00000000 0.13165400 1.0
Ni Ni3 1 0.66666667 0.33333333 0.20167933 1.0
Ni Ni4 1 0.66666667 0.33333333 0.46498733 1.0
Ni Ni5 1 0.33333333 0.66666667 0.53501267 1.0
Te Te6 1 0.33333333 0.66666667 0.92487867 1.0
Te Te7 1 0.00000000 0.00000000 0.74178800 1.0
Te Te8 1 0.00000000 0.00000000 0.25821200 1.0
Te Te9 1 0.66666667 0.33333333 0.07512133 1.0
Te Te10 1 0.66666667 0.33333333 0.59154533 1.0
Te Te11 1 0.33333333 0.66666667 0.40845467 1.0
|
[
[
0.7129536601805657,
0.43377566439194776,
4.547878871046006
],
[
4.702405236477081,
2.861040022119269,
4.617651927913744
],
[
1.3983106514237642,
0.8507609480454343,
2.134804982210275
],
[
4.017048245233883,
2.4440547384657827,
7.030725816749474
]
] |
[
[
3.7099962490472924,
0,
1.0537064544798733
],
[
1.7053626476103543,
3.294815686511217,
1.0537064544798733
],
[
0,
0,
7.05811789
]
] |
[
28,
28,
52,
52
] |
[
1,
1,
1
] | -0.401724
| 0
| 0.002534
| 166
| 166
|
[
"Ni",
"Te"
] |
mp-558227
|
mp-558227
|
K2RbMn2F7
|
# generated using pymatgen
data_K2RbMn2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.40713072
_cell_length_b 11.40713072
_cell_length_c 11.40713072
_cell_angle_alpha 158.35611694
_cell_angle_beta 158.35611694
_cell_angle_gamma 30.79679587
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbMn2F7
_chemical_formula_sum 'K2 Rb1 Mn2 F7'
_cell_volume 201.79344346
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31379500 0.31379500 0.00000000 1
K K1 1 0.68620500 0.68620500 0.00000000 1
Rb Rb2 1 0.50000000 0.50000000 0.00000000 1
Mn Mn3 1 0.90083000 0.90083000 0.00000000 1
Mn Mn4 1 0.09917000 0.09917000 0.00000000 1
F F5 1 0.40127300 0.90127300 0.50000000 1
F F6 1 0.90127300 0.40127300 0.50000000 1
F F7 1 0.19534300 0.19534300 0.00000000 1
F F8 1 0.80465700 0.80465700 0.00000000 1
F F9 1 0.00000000 0.00000000 0.00000000 1
F F10 1 0.09872700 0.59872700 0.50000000 1
F F11 1 0.59872700 0.09872700 0.50000000 1
|
# generated using pymatgen
data_K2RbMn2F7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28354800
_cell_length_b 4.28354800
_cell_length_c 21.99529400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2RbMn2F7
_chemical_formula_sum 'K4 Rb2 Mn4 F14'
_cell_volume 403.58688688
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.68620500 1.0
K K1 1 0.50000000 0.50000000 0.81379500 1.0
K K2 1 0.50000000 0.50000000 0.18620500 1.0
K K3 1 0.00000000 0.00000000 0.31379500 1.0
Rb Rb4 1 0.50000000 0.50000000 0.00000000 1.0
Rb Rb5 1 0.00000000 0.00000000 0.50000000 1.0
Mn Mn6 1 0.50000000 0.50000000 0.59917000 1.0
Mn Mn7 1 0.00000000 0.00000000 0.90083000 1.0
Mn Mn8 1 0.00000000 0.00000000 0.09917000 1.0
Mn Mn9 1 0.50000000 0.50000000 0.40083000 1.0
F F10 1 0.00000000 0.50000000 0.59872700 1.0
F F11 1 0.50000000 0.00000000 0.59872700 1.0
F F12 1 0.00000000 0.00000000 0.80465700 1.0
F F13 1 0.50000000 0.50000000 0.69534300 1.0
F F14 1 0.00000000 0.00000000 0.00000000 1.0
F F15 1 0.00000000 0.50000000 0.90127300 1.0
F F16 1 0.50000000 0.00000000 0.90127300 1.0
F F17 1 0.50000000 0.00000000 0.09872700 1.0
F F18 1 0.00000000 0.50000000 0.09872700 1.0
F F19 1 0.50000000 0.50000000 0.30465700 1.0
F F20 1 0.00000000 0.00000000 0.19534300 1.0
F F21 1 0.50000000 0.50000000 0.50000000 1.0
F F22 1 0.50000000 0.00000000 0.40127300 1.0
F F23 1 0.00000000 0.50000000 0.40127300 1.0
|
[
[
1.2720073578169442,
1.319368971159093,
6.654250530616279
],
[
2.7816179638642295,
2.8851880522450184,
3.1443439222395
],
[
2.026812660840587,
2.1022785117020555,
-0.8042681335721096
],
[
3.651627298530052,
3.787591103393124,
7.695622687463671
],
[
0.40199802315112204,
0.41696592001098565,
2.1029717653921076
],
[
1.5497396042582428,
3.789453722154493,
8.107150890509711
],
[
3.7302938439962836,
1.687175210452438,
8.107150890492893
],
[
0.7918473312131656,
0.8213307826228293,
4.142389972441166
],
[
3.261777990468009,
3.383226240781282,
5.656204480414613
],
[
0,
0,
0
],
[
0.32333147768489057,
2.5173818129516734,
1.6914435623628874
],
[
2.503885717422931,
0.4151033012496175,
1.6914435623460677
]
] |
[
[
4.207366900578628,
0,
-0.8042681335889283
],
[
-0.15374157889745355,
4.204557023404111,
-0.8042681335552908
],
[
0,
0,
11.40713072
]
] |
[
19,
19,
37,
25,
25,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.005613
| 2.9581
| 0
| 139
| 139
|
[
"F",
"K",
"Mn",
"Rb"
] |
mp-1206386
|
mp-1206386
|
Mg(Co2Ge3)2
|
# generated using pymatgen
data_Mg(Co2Ge3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15836278
_cell_length_b 6.15836278
_cell_length_c 6.15836278
_cell_angle_alpha 119.87433961
_cell_angle_beta 119.87433961
_cell_angle_gamma 90.21778832
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(Co2Ge3)2
_chemical_formula_sum 'Mg1 Co4 Ge6'
_cell_volume 165.46323406
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.40032000 0.40032000 0.64277100 1
Co Co2 1 0.75755000 0.75755000 0.35722900 1
Co Co3 1 0.59968000 0.24245000 0.00000000 1
Co Co4 1 0.24245000 0.59968000 0.00000000 1
Ge Ge5 1 0.46328100 0.46328100 0.33860100 1
Ge Ge6 1 0.12467900 0.12467900 0.66139900 1
Ge Ge7 1 0.53671900 0.87532100 0.00000000 1
Ge Ge8 1 0.87532100 0.53671900 0.00000000 1
Ge Ge9 1 0.50000000 0.00000000 0.50000000 1
Ge Ge10 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mg(Co2Ge3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.17005600
_cell_length_b 6.17005600
_cell_length_c 8.69267200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg(Co2Ge3)2
_chemical_formula_sum 'Mg2 Co8 Ge12'
_cell_volume 330.92646794
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.32138550 0.32138550 0.07893450 1.0
Co Co3 1 0.17861450 0.17861450 0.57893450 1.0
Co Co4 1 0.82138550 0.17861450 0.42106550 1.0
Co Co5 1 0.17861450 0.82138550 0.42106550 1.0
Co Co6 1 0.82138550 0.82138550 0.57893450 1.0
Co Co7 1 0.67861450 0.67861450 0.07893450 1.0
Co Co8 1 0.32138550 0.67861450 0.92106550 1.0
Co Co9 1 0.67861450 0.32138550 0.92106550 1.0
Ge Ge10 1 0.16930050 0.16930050 0.29398050 1.0
Ge Ge11 1 0.33069950 0.33069950 0.79398050 1.0
Ge Ge12 1 0.16930050 0.83069950 0.70601950 1.0
Ge Ge13 1 0.83069950 0.16930050 0.70601950 1.0
Ge Ge14 1 0.00000000 0.50000000 0.00000000 1.0
Ge Ge15 1 0.50000000 0.00000000 0.00000000 1.0
Ge Ge16 1 0.66930050 0.66930050 0.79398050 1.0
Ge Ge17 1 0.83069950 0.83069950 0.29398050 1.0
Ge Ge18 1 0.66930050 0.33069950 0.20601950 1.0
Ge Ge19 1 0.33069950 0.66930050 0.20601950 1.0
Ge Ge20 1 0.50000000 0.00000000 0.50000000 1.0
Ge Ge21 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-0.7824345395293043,
3.81155805890718,
3.55173660762802
],
[
2.0108850695441087,
2.0141888296331736,
0.48426567226196626
],
[
4.479100707218065,
1.2198712576771213,
0.61989449659735
],
[
-2.1294595904232505,
3.017250549819824,
1.4790573630072008
],
[
3.0891586273461007,
0.6273192345109655,
-1.2639201848199921
],
[
0.1630384261113972,
2.33096290475008,
1.8035507505626651
],
[
2.2317801021441035,
4.404120144942033,
0.21734316844453722
],
[
-1.905885508791983,
2.7004664118342214,
5.3779804053073255
],
[
0.8945229117024049,
2.5157171740093247,
4.612919924873634
],
[
-0.8809736784984112,
5.031434348018649,
1.5220342150665713
]
] |
[
[
5.340039003806441,
0,
-3.0674770706386054
],
[
-3.5509931804016315,
5.031434348018649,
-0.023408639614126373
],
[
0,
0,
6.15836278
]
] |
[
12,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.256392
| 0
| 0
| 121
| 121
|
[
"Co",
"Ge",
"Mg"
] |
mp-1207274
|
mp-1207274
|
LiGaIr
|
# generated using pymatgen
data_LiGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07635167
_cell_length_b 4.07635167
_cell_length_c 5.51514100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999456
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaIr
_chemical_formula_sum 'Li2 Ga2 Ir2'
_cell_volume 79.36528173
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Li Li1 1 0.33333300 0.66666700 0.75000000 1
Ga Ga2 1 0.66666700 0.33333300 0.75000000 1
Ga Ga3 1 0.33333300 0.66666700 0.25000000 1
Ir Ir4 1 0.00000000 0.00000000 0.00000000 1
Ir Ir5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_LiGaIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07635167
_cell_length_b 4.07635167
_cell_length_c 5.51514100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiGaIr
_chemical_formula_sum 'Li2 Ga2 Ir2'
_cell_volume 79.36527758
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Li Li1 1 0.33333333 0.66666667 0.75000000 1.0
Ga Ga2 1 0.66666667 0.33333333 0.75000000 1.0
Ga Ga3 1 0.33333333 0.66666667 0.25000000 1.0
Ir Ir4 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir5 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
-1.1870634847377509e-15,
2.35348266948059,
4.136355750000001
],
[
2.0381760025901694,
1.1767413347402949,
1.3787852500000015
],
[
-1.1870634847377509e-15,
2.35348266948059,
1.378785250000001
],
[
2.0381760025901694,
1.1767413347402949,
4.136355750000001
],
[
0,
0,
0
],
[
0,
0,
2.7575705
]
] |
[
[
4.07635200518034,
0,
1.1547365422927277e-15
],
[
-2.0381760025901716,
3.530224004220885,
2.496045512432234e-16
],
[
0,
0,
5.515141
]
] |
[
3,
3,
31,
31,
77,
77
] |
[
1,
1,
1
] | -0.435785
| 0
| 0
| 194
| 194
|
[
"Ga",
"Ir",
"Li"
] |
mp-10470
|
mp-10470
|
NbSiRh
|
# generated using pymatgen
data_NbSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77747100
_cell_length_b 6.45342000
_cell_length_c 7.36793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiRh
_chemical_formula_sum 'Nb4 Si4 Rh4'
_cell_volume 179.61272061
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.47450500 0.32657400 1
Nb Nb1 1 0.25000000 0.02549500 0.82657400 1
Nb Nb2 1 0.75000000 0.97450500 0.17342600 1
Nb Nb3 1 0.25000000 0.52549500 0.67342600 1
Si Si4 1 0.25000000 0.26873500 0.12458900 1
Si Si5 1 0.25000000 0.76873500 0.37541100 1
Si Si6 1 0.75000000 0.73126500 0.87541100 1
Si Si7 1 0.75000000 0.23126500 0.62458900 1
Rh Rh8 1 0.25000000 0.64525800 0.06254700 1
Rh Rh9 1 0.25000000 0.14525800 0.43745300 1
Rh Rh10 1 0.75000000 0.85474200 0.56254700 1
Rh Rh11 1 0.75000000 0.35474200 0.93745300 1
|
# generated using pymatgen
data_NbSiRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.77747100
_cell_length_b 6.45342000
_cell_length_c 7.36793900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbSiRh
_chemical_formula_sum 'Nb4 Si4 Rh4'
_cell_volume 179.61272061
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.47450500 0.67342600 1.0
Nb Nb1 1 0.25000000 0.02549500 0.17342600 1.0
Nb Nb2 1 0.75000000 0.97450500 0.82657400 1.0
Nb Nb3 1 0.25000000 0.52549500 0.32657400 1.0
Si Si4 1 0.25000000 0.26873500 0.87541100 1.0
Si Si5 1 0.25000000 0.76873500 0.62458900 1.0
Si Si6 1 0.75000000 0.73126500 0.12458900 1.0
Si Si7 1 0.75000000 0.23126500 0.37541100 1.0
Rh Rh8 1 0.25000000 0.64525800 0.93745300 1.0
Rh Rh9 1 0.25000000 0.14525800 0.56254700 1.0
Rh Rh10 1 0.75000000 0.85474200 0.43745300 1.0
Rh Rh11 1 0.75000000 0.35474200 0.06254700 1.0
|
[
[
2.8331032499999997,
3.0621800571000004,
2.406177310986
],
[
0.94436775,
0.1645299429,
6.090146810986
],
[
2.8331032499999993,
6.2888900571,
1.2777921890140005
],
[
0.9443677499999997,
3.3912399429000004,
4.961761689014
],
[
0.9443677499999998,
1.7342598237000002,
0.9179641520710001
],
[
0.9443677499999996,
4.9609698237,
2.766005347929
],
[
2.8331032499999993,
4.719160176300001,
6.449974847929001
],
[
2.8331032499999997,
1.4924501763,
4.601933652071
],
[
0.9443677499999997,
4.164120882360001,
0.4608424806330003
],
[
0.9443677499999998,
0.93741088236,
3.223127019367
],
[
2.8331032499999993,
5.51600911764,
4.144811980633
],
[
2.8331032499999997,
2.28929911764,
6.907096519367
]
] |
[
[
3.777471,
0,
2.3130338845109756e-16
],
[
-3.951580073276756e-16,
6.45342,
3.951580073276756e-16
],
[
0,
0,
7.367939
]
] |
[
41,
41,
41,
41,
14,
14,
14,
14,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.840849
| 0
| 0
| 62
| 62
|
[
"Nb",
"Si",
"Rh"
] |
mp-1095694
|
mp-1095694
|
Ag2S
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43162300
_cell_length_b 7.00321000
_cell_length_c 7.30391400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag8 S4'
_cell_volume 226.68125481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00408500 0.77591500 0.64516000 1
Ag Ag1 1 0.49591500 0.22408500 0.14516000 1
Ag Ag2 1 0.99591500 0.27591500 0.85484000 1
Ag Ag3 1 0.50408500 0.72408500 0.35484000 1
Ag Ag4 1 0.86183100 0.88861900 0.04337600 1
Ag Ag5 1 0.63816900 0.11138100 0.54337600 1
Ag Ag6 1 0.13816900 0.38861900 0.45662400 1
Ag Ag7 1 0.36183100 0.61138100 0.95662400 1
S S8 1 0.12150700 0.00177000 0.35069900 1
S S9 1 0.37849300 0.99823000 0.85069900 1
S S10 1 0.87849300 0.50177000 0.14930100 1
S S11 1 0.62150700 0.49823000 0.64930100 1
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43162300
_cell_length_b 7.00321000
_cell_length_c 7.30391400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag8 S4'
_cell_volume 226.68125481
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00408500 0.77591500 0.64516000 1.0
Ag Ag1 1 0.49591500 0.22408500 0.14516000 1.0
Ag Ag2 1 0.99591500 0.27591500 0.85484000 1.0
Ag Ag3 1 0.50408500 0.72408500 0.35484000 1.0
Ag Ag4 1 0.86183100 0.88861900 0.04337600 1.0
Ag Ag5 1 0.63816900 0.11138100 0.54337600 1.0
Ag Ag6 1 0.13816900 0.38861900 0.45662400 1.0
Ag Ag7 1 0.36183100 0.61138100 0.95662400 1.0
S S8 1 0.12150700 0.00177000 0.35069900 1.0
S S9 1 0.37849300 0.99823000 0.85069900 1.0
S S10 1 0.87849300 0.50177000 0.14930100 1.0
S S11 1 0.62150700 0.49823000 0.64930100 1.0
|
[
[
0.018103179954999667,
5.433895687150001,
4.71219315624
],
[
2.197708320045,
1.56931431285,
1.0602361562400002
],
[
4.413519820045,
1.9322906871500003,
6.2436778437600005
],
[
2.233914679955,
5.07091931285,
2.59172084376
],
[
3.8193100817129997,
6.22318546699,
0.31681457366400056
],
[
2.828124418287,
0.78002453301,
3.9687715736639997
],
[
0.6123129182869997,
2.72158046699,
3.335142426336
],
[
1.6034985817129999,
4.281629533009999,
6.987099426336
],
[
0.538473215861,
0.012395681700000001,
2.5614753358859996
],
[
1.6773382841389997,
6.9908143183,
6.213432335886
],
[
3.893149784139,
3.5140006817000002,
1.0904816641140003
],
[
2.754284715861,
3.4892093183,
4.742438664114
]
] |
[
[
4.431623,
0,
2.7135864609888954e-16
],
[
-4.288229355128368e-16,
7.00321,
4.288229355128368e-16
],
[
0,
0,
7.303914
]
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.174034
| 0.0133
| 0.048647
| 19
| 19
|
[
"Ag",
"S"
] |
mp-567909
|
mp-567909
|
Pr(NiSn)2
|
# generated using pymatgen
data_Pr(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.13468358
_cell_length_b 6.13468358
_cell_length_c 6.13468358
_cell_angle_alpha 137.60543577
_cell_angle_beta 137.60543577
_cell_angle_gamma 61.50783246
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(NiSn)2
_chemical_formula_sum 'Pr1 Ni2 Sn2'
_cell_volume 103.75930362
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni1 1 0.25000000 0.75000000 0.50000000 1
Ni Ni2 1 0.75000000 0.25000000 0.50000000 1
Sn Sn3 1 0.36402700 0.36402700 0.00000000 1
Sn Sn4 1 0.63597300 0.63597300 0.00000000 1
|
# generated using pymatgen
data_Pr(NiSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43636200
_cell_length_b 4.43636200
_cell_length_c 10.54394399
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr(NiSn)2
_chemical_formula_sum 'Pr2 Ni4 Sn4'
_cell_volume 207.51860689
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ni Ni2 1 0.00000000 0.50000000 0.75000000 1.0
Ni Ni3 1 0.50000000 0.00000000 0.75000000 1.0
Ni Ni4 1 0.50000000 0.00000000 0.25000000 1.0
Ni Ni5 1 0.00000000 0.50000000 0.25000000 1.0
Sn Sn6 1 0.00000000 0.00000000 0.63597300 1.0
Sn Sn7 1 0.50000000 0.50000000 0.86402700 1.0
Sn Sn8 1 0.50000000 0.50000000 0.13597300 1.0
Sn Sn9 1 0.00000000 0.00000000 0.36402700 1.0
|
[
[
0,
0,
0
],
[
0.5674737319718559,
3.0668632103165803,
1.4632404931980427
],
[
2.9466258959298854,
1.0222877367721932,
1.463240493213012
],
[
1.2792271452461876,
1.4885613518158847,
3.298508553616917
],
[
2.2348724826555544,
2.600589595272888,
-0.37202756720586255
]
] |
[
[
4.1362019779089,
0,
-1.6041012967795027
],
[
-0.6221023500071586,
4.089150947088774,
-1.6041012968094415
],
[
0,
0,
6.13468358
]
] |
[
59,
28,
28,
50,
50
] |
[
1,
1,
1
] | -0.486692
| 0
| 0
| 139
| 139
|
[
"Ni",
"Pr",
"Sn"
] |
mp-1174375
|
mp-1174375
|
Li5Mn2CoO8
|
# generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98010600
_cell_length_b 5.12676801
_cell_length_c 5.85154230
_cell_angle_alpha 107.79764418
_cell_angle_beta 89.25598631
_cell_angle_gamma 99.96188447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 139.97914469
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24153200 0.50563400 0.38730600 1
Li Li1 1 0.75737200 0.49557300 0.62125000 1
Li Li2 1 0.24489800 0.49349200 0.86367800 1
Li Li3 1 0.75866700 0.50059800 0.12736500 1
Li Li4 1 0.99966800 0.00243100 0.50231000 1
Mn Mn5 1 0.99904300 0.99661900 0.99989300 1
Mn Mn6 1 0.49991800 0.00253600 0.25773000 1
Co Co7 1 0.49255800 0.00285500 0.74295700 1
O O8 1 0.39129400 0.24340300 0.54469400 1
O O9 1 0.86282100 0.21285600 0.82321700 1
O O10 1 0.36749900 0.21554600 0.05389900 1
O O11 1 0.86280200 0.22823200 0.29321600 1
O O12 1 0.14049600 0.77916600 0.17794400 1
O O13 1 0.60023500 0.78142900 0.43794700 1
O O14 1 0.13736300 0.77129500 0.70713900 1
O O15 1 0.64383500 0.76833600 0.95945500 1
|
# generated using pymatgen
data_Li5Mn2CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98010600
_cell_length_b 5.12676801
_cell_length_c 5.85154230
_cell_angle_alpha 107.79764418
_cell_angle_beta 89.25598631
_cell_angle_gamma 99.96188447
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li5Mn2CoO8
_chemical_formula_sum 'Li5 Mn2 Co1 O8'
_cell_volume 139.97914461
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24153200 0.50563400 0.38730600 1.0
Li Li1 1 0.75737200 0.49557300 0.62125000 1.0
Li Li2 1 0.24489800 0.49349200 0.86367800 1.0
Li Li3 1 0.75866700 0.50059800 0.12736500 1.0
Li Li4 1 0.99966800 0.00243100 0.50231000 1.0
Mn Mn5 1 0.99904300 0.99661900 0.99989300 1.0
Mn Mn6 1 0.49991800 0.00253600 0.25773000 1.0
Co Co7 1 0.49255800 0.00285500 0.74295700 1.0
O O8 1 0.39129400 0.24340300 0.54469400 1.0
O O9 1 0.86282100 0.21285600 0.82321700 1.0
O O10 1 0.36749900 0.21554600 0.05389900 1.0
O O11 1 0.86280200 0.22823200 0.29321600 1.0
O O12 1 0.14049600 0.77916600 0.17794400 1.0
O O13 1 0.60023500 0.78142900 0.43794700 1.0
O O14 1 0.13736300 0.77129500 0.70713900 1.0
O O15 1 0.64383500 0.76833600 0.95945500 1.0
|
[
[
4.215125118915595,
2.4289987204211543,
4.42659566833765
],
[
1.6376847638016094,
2.3806670098831817,
3.0085386097891886
],
[
4.1878409952487585,
2.370670161694182,
1.6198402332493922
],
[
1.6355908358211297,
2.4048064438811254,
5.9063181512042116
],
[
0.0037600090392345803,
0.01167820180079628,
2.916085002390793
],
[
0.868455527829036,
4.787625586387407,
1.5624180828114569
],
[
2.492449145563191,
0.012182607884335403,
4.379737235317549
],
[
2.529376087233216,
0.013715041604801883,
1.5413867529823004
],
[
3.2421027333638244,
1.169275751920698,
3.0850250529811665
],
[
0.8675736320129064,
1.022532012550511,
1.3768755521784424
],
[
3.336452931098383,
1.0354544160240373,
5.914818809659299
],
[
0.8809933953301609,
1.0963962786504877,
4.50229467705697
],
[
4.955300991034571,
3.743010195112807,
6.086852350447277
],
[
2.6679062322791207,
3.75388134717994,
4.539249906438177
],
[
4.964081181564698,
3.7051989543172215,
2.978113946634867
],
[
2.439445261392525,
3.690984310496343,
1.4642871904448433
]
] |
[
[
4.97968612590867,
0,
0.06466729210882236
],
[
0.8666200104619115,
4.803867462277367,
1.5670282035429877
],
[
0,
0,
5.8515423
]
] |
[
3,
3,
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.032496
| 1.5786
| 0.04057
| 1
| 1
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-1018811
|
mp-1018811
|
NbGeSb
|
# generated using pymatgen
data_NbGeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74915600
_cell_length_b 3.74915600
_cell_length_c 8.29512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGeSb
_chemical_formula_sum 'Nb2 Ge2 Sb2'
_cell_volume 116.59770714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75486200 1
Nb Nb1 1 0.50000000 0.00000000 0.24513800 1
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1
Sb Sb4 1 0.00000000 0.50000000 0.38598100 1
Sb Sb5 1 0.50000000 0.00000000 0.61401900 1
|
# generated using pymatgen
data_NbGeSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.74915600
_cell_length_b 3.74915600
_cell_length_c 8.29512600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbGeSb
_chemical_formula_sum 'Nb2 Ge2 Sb2'
_cell_volume 116.59770714
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75486200 1.0
Nb Nb1 1 0.50000000 0.00000000 0.24513800 1.0
Ge Ge2 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb4 1 0.00000000 0.50000000 0.38598100 1.0
Sb Sb5 1 0.50000000 0.00000000 0.61401900 1.0
|
[
[
-1.1478479737260235e-16,
1.874578,
6.261675402612
],
[
1.874578,
0,
2.033450597388
],
[
0,
0,
0
],
[
1.8745779999999999,
1.874578,
2.295695947452047e-16
],
[
-1.1478479737260235e-16,
1.874578,
3.201761028606
],
[
1.874578,
0,
5.093364971394
]
] |
[
[
3.749156,
0,
2.295695947452047e-16
],
[
-2.295695947452047e-16,
3.749156,
2.295695947452047e-16
],
[
0,
0,
8.295126
]
] |
[
41,
41,
32,
32,
51,
51
] |
[
1,
1,
1
] | -0.395427
| 0
| 0
| 129
| 129
|
[
"Ge",
"Nb",
"Sb"
] |
mp-1220502
|
mp-1220502
|
Nb5Ir7
|
# generated using pymatgen
data_Nb5Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85367300
_cell_length_b 4.86285500
_cell_length_c 13.77393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ir7
_chemical_formula_sum 'Nb5 Ir7'
_cell_volume 191.14086867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.69175600 0.34046200 1
Nb Nb1 1 0.00000000 0.32999500 0.16612400 1
Nb Nb2 1 0.00000000 0.69175600 0.65953800 1
Nb Nb3 1 0.00000000 0.32999500 0.83387600 1
Nb Nb4 1 0.00000000 0.95331800 0.00000000 1
Ir Ir5 1 0.50000000 0.46288900 0.00000000 1
Ir Ir6 1 0.50000000 0.50963900 0.50000000 1
Ir Ir7 1 0.50000000 0.17805000 0.33595700 1
Ir Ir8 1 0.50000000 0.82629600 0.17013700 1
Ir Ir9 1 0.50000000 0.17805000 0.66404300 1
Ir Ir10 1 0.50000000 0.82629600 0.82986300 1
Ir Ir11 1 0.00000000 0.02196000 0.50000000 1
|
# generated using pymatgen
data_Nb5Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.85367300
_cell_length_b 4.86285500
_cell_length_c 13.77393500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb5Ir7
_chemical_formula_sum 'Nb5 Ir7'
_cell_volume 191.14086867
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30824400 0.34046200 1.0
Nb Nb1 1 0.00000000 0.67000500 0.16612400 1.0
Nb Nb2 1 0.00000000 0.30824400 0.65953800 1.0
Nb Nb3 1 0.00000000 0.67000500 0.83387600 1.0
Nb Nb4 1 0.00000000 0.04668200 0.00000000 1.0
Ir Ir5 1 0.50000000 0.53711100 0.00000000 1.0
Ir Ir6 1 0.50000000 0.49036100 0.50000000 1.0
Ir Ir7 1 0.50000000 0.82195000 0.33595700 1.0
Ir Ir8 1 0.50000000 0.17370400 0.17013700 1.0
Ir Ir9 1 0.50000000 0.82195000 0.66404300 1.0
Ir Ir10 1 0.50000000 0.17370400 0.82986300 1.0
Ir Ir11 1 0.00000000 0.97804000 0.50000000 1.0
|
[
[
-2.059800270284948e-16,
3.36390912338,
4.68950145797
],
[
-9.826062805276447e-17,
1.6047178357249998,
2.28818117794
],
[
-2.059800270284948e-16,
3.36390912338,
9.08443354203
],
[
-9.826062805276447e-17,
1.6047178357249998,
11.48575382206
],
[
-2.8386377191777244e-16,
4.63584720289,
2.8386377191777244e-16
],
[
1.4268364999999998,
2.2509620880949996,
2.2520021344095985e-16
],
[
1.4268364999999998,
2.4783005593449996,
6.8869675
],
[
1.4268365,
0.86583133275,
4.627449880795
],
[
1.4268364999999998,
4.01815763508,
2.3434559790950003
],
[
1.4268365,
0.86583133275,
9.146485119205
],
[
1.4268364999999998,
4.01815763508,
11.430479020905
],
[
-6.538897231893537e-18,
0.1067882958,
6.8869675
]
] |
[
[
2.853673,
0,
1.7473707526316125e-16
],
[
-2.977639905233851e-16,
4.862855,
2.977639905233851e-16
],
[
0,
0,
13.773935
]
] |
[
41,
41,
41,
41,
41,
77,
77,
77,
77,
77,
77,
77
] |
[
1,
1,
1
] | -0.470858
| 0
| 0.079589
| 25
| 25
|
[
"Ir",
"Nb"
] |
mp-1188285
|
mp-1188285
|
HoGa3
|
# generated using pymatgen
data_HoGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15561305
_cell_length_b 6.15561305
_cell_length_c 9.52994400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998976
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGa3
_chemical_formula_sum 'Ho4 Ga12'
_cell_volume 312.72575390
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1
Ho Ho2 1 0.33333300 0.66666700 0.25000000 1
Ho Ho3 1 0.66666700 0.33333300 0.75000000 1
Ga Ga4 1 0.50000000 0.50000000 0.50000000 1
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1
Ga Ga6 1 0.00000000 0.50000000 0.50000000 1
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1
Ga Ga8 1 0.50000000 0.00000000 0.00000000 1
Ga Ga9 1 0.00000000 0.50000000 0.00000000 1
Ga Ga10 1 0.81444100 0.62888200 0.25000000 1
Ga Ga11 1 0.37111800 0.18555900 0.25000000 1
Ga Ga12 1 0.81444100 0.18555900 0.25000000 1
Ga Ga13 1 0.18555900 0.37111800 0.75000000 1
Ga Ga14 1 0.62888200 0.81444100 0.75000000 1
Ga Ga15 1 0.18555900 0.81444100 0.75000000 1
|
# generated using pymatgen
data_HoGa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15561305
_cell_length_b 6.15561305
_cell_length_c 9.52994400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoGa3
_chemical_formula_sum 'Ho4 Ga12'
_cell_volume 312.72572189
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.50000000 1.0
Ho Ho1 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho2 1 0.33333333 0.66666667 0.25000000 1.0
Ho Ho3 1 0.66666667 0.33333333 0.75000000 1.0
Ga Ga4 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga5 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga6 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga7 1 0.50000000 0.50000000 0.00000000 1.0
Ga Ga8 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga9 1 0.00000000 0.50000000 0.00000000 1.0
Ga Ga10 1 0.81444100 0.62888200 0.25000000 1.0
Ga Ga11 1 0.37111800 0.18555900 0.25000000 1.0
Ga Ga12 1 0.81444100 0.18555900 0.25000000 1.0
Ga Ga13 1 0.18555900 0.37111800 0.75000000 1.0
Ga Ga14 1 0.62888200 0.81444100 0.75000000 1.0
Ga Ga15 1 0.18555900 0.81444100 0.75000000 1.0
|
[
[
0,
0,
4.764972
],
[
0,
0,
0
],
[
3.077807001375329,
1.776972334043853,
7.147458000000001
],
[
1.2524938862815823e-15,
3.5539446680877065,
2.382486000000001
],
[
1.7763568394002505e-15,
5.330917002131559,
4.764972000000001
],
[
1.5389035006876648,
2.6654585010657796,
4.764972000000001
],
[
-1.5389035006876628,
2.6654585010657796,
4.764972
],
[
1.7763568394002505e-15,
5.330917002131559,
9.529944000000002
],
[
1.5389035006876648,
2.6654585010657796,
1.060333059749065e-15
],
[
-1.5389035006876628,
2.6654585010657796,
9.529944
],
[
-1.3644626332707124,
4.3417173741330295,
7.147458000000001
],
[
1.3644626332707155,
4.3417173741330295,
7.147458000000002
],
[
7.502293052865404e-16,
1.9783992559970602,
7.147458000000001
],
[
4.442269634646042,
0.98919962799853,
2.3824860000000014
],
[
1.7133443681046145,
0.9891996279985296,
2.3824859999999997
],
[
3.0778070013753296,
3.352517746134499,
2.382486000000002
]
] |
[
[
6.155614002750656,
0,
1.7437435285745208e-15
],
[
-3.077807001375326,
5.330917002131559,
3.7692259092360885e-16
],
[
0,
0,
9.529944
]
] |
[
67,
67,
67,
67,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31
] |
[
1,
1,
1
] | -0.524143
| 0
| 0.008384
| 194
| 194
|
[
"Ga",
"Ho"
] |
mp-761891
|
mp-761891
|
Li3Ti4O8
|
# generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85040026
_cell_length_b 5.85040026
_cell_length_c 5.82602306
_cell_angle_alpha 60.83786627
_cell_angle_beta 60.83786627
_cell_angle_gamma 91.42241128
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4O8
_chemical_formula_sum 'Li3 Ti4 O8'
_cell_volume 142.78345727
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1
Li Li1 1 0.50000000 0.00000000 0.50000000 1
Li Li2 1 0.00000000 0.50000000 0.50000000 1
Ti Ti3 1 0.50000000 0.50000000 0.50000000 1
Ti Ti4 1 0.00000000 0.50000000 0.00000000 1
Ti Ti5 1 0.00000000 0.00000000 0.00000000 1
Ti Ti6 1 0.50000000 0.00000000 0.00000000 1
O O7 1 0.74936400 0.25063600 0.50000000 1
O O8 1 0.24958300 0.24958300 0.00029800 1
O O9 1 0.24354100 0.75645900 0.00000000 1
O O10 1 0.75555000 0.75555000 0.46236100 1
O O11 1 0.24445000 0.24445000 0.53763900 1
O O12 1 0.75645900 0.24354100 0.00000000 1
O O13 1 0.75041700 0.75041700 0.99970200 1
O O14 1 0.25063600 0.74936400 0.50000000 1
|
# generated using pymatgen
data_Li3Ti4O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.17038000
_cell_length_b 8.37577600
_cell_length_c 5.82602306
_cell_angle_alpha 90.00000000
_cell_angle_beta 134.25375779
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4O8
_chemical_formula_sum 'Li6 Ti8 O16'
_cell_volume 285.56691445
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.00000000 0.50000000 1.0
Li Li1 1 0.25000000 0.25000000 0.50000000 1.0
Li Li2 1 0.25000000 0.75000000 0.50000000 1.0
Li Li3 1 0.50000000 0.50000000 0.50000000 1.0
Li Li4 1 0.75000000 0.75000000 0.50000000 1.0
Li Li5 1 0.75000000 0.25000000 0.50000000 1.0
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.00000000 1.0
Ti Ti8 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti9 1 0.25000000 0.25000000 0.00000000 1.0
Ti Ti10 1 0.00000000 0.50000000 0.50000000 1.0
Ti Ti11 1 0.75000000 0.25000000 0.00000000 1.0
Ti Ti12 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti13 1 0.75000000 0.75000000 0.00000000 1.0
O O14 1 0.50000000 0.75063600 0.50000000 1.0
O O15 1 0.75041700 0.00000000 0.00029800 1.0
O O16 1 0.50000000 0.25645900 0.00000000 1.0
O O17 1 0.24445000 0.00000000 0.46236100 1.0
O O18 1 0.75555000 0.00000000 0.53763900 1.0
O O19 1 0.50000000 0.74354100 0.00000000 1.0
O O20 1 0.24958300 0.00000000 0.99970200 1.0
O O21 1 0.50000000 0.24936400 0.50000000 1.0
O O22 1 0.00000000 0.25063600 0.50000000 1.0
O O23 1 0.25041700 0.50000000 0.00029800 1.0
O O24 1 0.00000000 0.75645900 0.00000000 1.0
O O25 1 0.74445000 0.50000000 0.46236100 1.0
O O26 1 0.25555000 0.50000000 0.53763900 1.0
O O27 1 0.00000000 0.24354100 0.00000000 1.0
O O28 1 0.74958300 0.50000000 0.99970200 1.0
O O29 1 0.00000000 0.74936400 0.50000000 1.0
|
[
[
2.5437707397808476,
0,
-1.4194599667999583
],
[
2.5437707397808476,
0,
1.5057401632000416
],
[
0.870948791957471,
2.398580810470086,
-1.492072824319033
],
[
0.870948791957471,
2.398580810470086,
1.4331273056809668
],
[
3.4147195317383185,
2.398580810470086,
-2.9115327911189914
],
[
0,
0,
0
],
[
5.087541479561695,
0,
0.08628019640008322
],
[
1.7052319363515278,
1.2023414000259611,
2.92822058132038
],
[
4.251009551793582,
1.197289988839111,
-1.4141593570044904
],
[
2.556699043904648,
3.6288560826147815,
-1.5239649030513
],
[
0.20745946817416544,
3.6244954627013475,
2.784230553265201
],
[
1.5344381157407763,
1.1726661582388251,
0.08202405809673317
],
[
-0.8148014599897055,
1.1683055383253904,
4.390219514413234
],
[
-2.50911196787864,
3.599871632101061,
4.280413968366425
],
[
0.03666564756341394,
3.5948202209142113,
-0.061965969958445555
]
] |
[
[
5.087541479561695,
0,
-2.8389199335999167
],
[
-3.345643895646753,
4.797161620940172,
-0.14522571503814932
],
[
0,
0,
5.85040026
]
] |
[
3,
3,
3,
22,
22,
22,
22,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.057205
| 0
| 0.046665
| 12
| 12
|
[
"Li",
"O",
"Ti"
] |
mp-559051
|
mp-559051
|
BaBiO3
|
# generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.24404500
_cell_length_b 6.28001000
_cell_length_c 10.79454661
_cell_angle_alpha 54.68591886
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiO3
_chemical_formula_sum 'Ba4 Bi4 O12'
_cell_volume 345.39699590
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98664900 0.25732800 0.24900600 1
Ba Ba1 1 0.01335100 0.74267200 0.75099400 1
Ba Ba2 1 0.51335100 0.25732800 0.74900600 1
Ba Ba3 1 0.48664900 0.74267200 0.25099400 1
Bi Bi4 1 0.50000000 0.50000000 0.00000000 1
Bi Bi5 1 0.00000000 0.00000000 0.00000000 1
Bi Bi6 1 0.00000000 0.50000000 0.50000000 1
Bi Bi7 1 0.50000000 0.00000000 0.50000000 1
O O8 1 0.72751600 0.71815400 0.03835500 1
O O9 1 0.00819600 0.81141900 0.25859000 1
O O10 1 0.73994700 0.31440000 0.46151000 1
O O11 1 0.26005300 0.68560000 0.53849000 1
O O12 1 0.76005300 0.31440000 0.96151000 1
O O13 1 0.23994700 0.68560000 0.03849000 1
O O14 1 0.77248400 0.71815400 0.53835500 1
O O15 1 0.22751600 0.28184600 0.46164500 1
O O16 1 0.99180400 0.18858100 0.74141000 1
O O17 1 0.50819600 0.18858100 0.24141000 1
O O18 1 0.49180400 0.81141900 0.75859000 1
O O19 1 0.27248400 0.28184600 0.96164500 1
|
# generated using pymatgen
data_BaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28001000
_cell_length_b 6.24404500
_cell_length_c 10.79454661
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.31408114
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaBiO3
_chemical_formula_sum 'Ba4 Bi4 O12'
_cell_volume 345.39699576
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25732800 0.01335100 0.75099400 1.0
Ba Ba1 1 0.74267200 0.98664900 0.24900600 1.0
Ba Ba2 1 0.25732800 0.48664900 0.25099400 1.0
Ba Ba3 1 0.74267200 0.51335100 0.74900600 1.0
Bi Bi4 1 0.50000000 0.50000000 0.00000000 1.0
Bi Bi5 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi6 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.71815400 0.27248400 0.96164500 1.0
O O9 1 0.81141900 0.99180400 0.74141000 1.0
O O10 1 0.31440000 0.26005300 0.53849000 1.0
O O11 1 0.68560000 0.73994700 0.46151000 1.0
O O12 1 0.31440000 0.23994700 0.03849000 1.0
O O13 1 0.68560000 0.76005300 0.96151000 1.0
O O14 1 0.71815400 0.22751600 0.46164500 1.0
O O15 1 0.28184600 0.77248400 0.53835500 1.0
O O16 1 0.18858100 0.00819600 0.25859000 1.0
O O17 1 0.18858100 0.49180400 0.75859000 1.0
O O18 1 0.81141900 0.50819600 0.24141000 1.0
O O19 1 0.28184600 0.72751600 0.03835500 1.0
|
[
[
0.08336424479499982,
3.1001952358210847,
2.207468492967892
],
[
6.160680755205,
3.1797495767061807,
6.629538773601048
],
[
3.038658255205,
6.240167642084717,
6.625972126252362
],
[
3.2053867447949997,
0.03977717044254739,
2.211035140316578
],
[
3.1220225,
3.1399724062636327,
8.82270034768431
],
[
0,
0,
0
],
[
6.244045,
0,
4.404196714399841
],
[
3.1220225,
3.1399724062636327,
4.41850363328447
],
[
1.7014023577799997,
1.5291100423470765,
0.344813141933886
],
[
6.19286880718,
5.8402921561470444,
2.3043730683541783
],
[
1.6237826343850006,
1.407272833039235,
4.071573726231054
],
[
4.620262365615,
4.87267197948803,
4.765433540337885
],
[
1.4982398656149998,
4.547245239302867,
8.490077359515524
],
[
4.745805134385,
1.7326995732243977,
0.3469299070534156
],
[
1.4206201422200007,
4.66908244861071,
4.763316775218356
],
[
4.823424857779999,
1.6108623639165562,
4.073690491350584
],
[
0.05117619282000055,
0.4396526563802213,
6.532634198214761
],
[
3.07084630718,
3.579625062643854,
2.1427444026995475
],
[
3.1731986928200007,
2.70031974988341,
6.694262863869391
],
[
4.542642642220001,
4.750834770180188,
8.492194124635054
]
] |
[
[
6.244045,
0,
3.8233748614910176e-16
],
[
-3.84535715674177e-16,
6.279944812527265,
0.028613837769256693
],
[
0,
0,
8.808393428799683
]
] |
[
56,
56,
56,
56,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.233428
| 0.0769
| 0
| 14
| 14
|
[
"Ba",
"Bi",
"O"
] |
mp-2960
|
mp-2960
|
HfSnRh
|
# generated using pymatgen
data_HfSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38848191
_cell_length_b 7.38848191
_cell_length_c 7.24159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999917
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSnRh
_chemical_formula_sum 'Hf6 Sn6 Rh6'
_cell_volume 342.35396026
_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
Hf Hf0 1 0.01794200 0.40587000 0.75000000 1
Hf Hf1 1 0.59413000 0.61207200 0.75000000 1
Hf Hf2 1 0.38792800 0.98205800 0.75000000 1
Hf Hf3 1 0.98205800 0.38792800 0.25000000 1
Hf Hf4 1 0.61207200 0.59413000 0.25000000 1
Hf Hf5 1 0.40587000 0.01794200 0.25000000 1
Sn Sn6 1 0.27063700 0.27063700 0.50000000 1
Sn Sn7 1 0.00000000 0.72936300 0.50000000 1
Sn Sn8 1 0.00000000 0.72936300 0.00000000 1
Sn Sn9 1 0.72936300 0.00000000 0.50000000 1
Sn Sn10 1 0.72936300 0.00000000 0.00000000 1
Sn Sn11 1 0.27063700 0.27063700 0.00000000 1
Rh Rh12 1 0.33333300 0.66666700 0.46387300 1
Rh Rh13 1 0.66666700 0.33333300 0.53612700 1
Rh Rh14 1 0.33333300 0.66666700 0.03612700 1
Rh Rh15 1 0.00000000 0.00000000 0.75000000 1
Rh Rh16 1 0.00000000 0.00000000 0.25000000 1
Rh Rh17 1 0.66666700 0.33333300 0.96387300 1
|
# generated using pymatgen
data_HfSnRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38848191
_cell_length_b 7.38848191
_cell_length_c 7.24159600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HfSnRh
_chemical_formula_sum 'Hf6 Sn6 Rh6'
_cell_volume 342.35395766
_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
Hf Hf0 1 0.01794200 0.40587000 0.75000000 1.0
Hf Hf1 1 0.59413000 0.61207200 0.75000000 1.0
Hf Hf2 1 0.38792800 0.98205800 0.75000000 1.0
Hf Hf3 1 0.98205800 0.38792800 0.25000000 1.0
Hf Hf4 1 0.61207200 0.59413000 0.25000000 1.0
Hf Hf5 1 0.40587000 0.01794200 0.25000000 1.0
Sn Sn6 1 0.27063700 0.27063700 0.50000000 1.0
Sn Sn7 1 0.00000000 0.72936300 0.50000000 1.0
Sn Sn8 1 0.00000000 0.72936300 0.00000000 1.0
Sn Sn9 1 0.72936300 0.00000000 0.50000000 1.0
Sn Sn10 1 0.72936300 0.00000000 0.00000000 1.0
Sn Sn11 1 0.27063700 0.27063700 0.00000000 1.0
Rh Rh12 1 0.33333333 0.66666667 0.46387300 1.0
Rh Rh13 1 0.66666667 0.33333333 0.53612700 1.0
Rh Rh14 1 0.33333333 0.66666667 0.03612700 1.0
Rh Rh15 1 0.00000000 0.00000000 0.75000000 1.0
Rh Rh16 1 0.00000000 0.00000000 0.25000000 1.0
Rh Rh17 1 0.66666667 0.33333333 0.96387300 1.0
|
[
[
1.8103990000000025,
6.283809167042623,
-0.7617599644316333
],
[
1.810399,
2.5970050919880387,
-1.366817471597451
],
[
1.8103990000000016,
3.916411906924145,
2.128577250645485
],
[
5.431197,
0.11480391593478066,
2.9324810799340146
],
[
5.431197000000001,
2.4822011760532585,
5.822818226421798
],
[
5.431197000000002,
3.801607990989365,
2.3274234659523922
],
[
3.620798000000002,
4.666911634039648,
-2.6944427332676337
],
[
3.620798000000003,
6.398613082977404,
1.69464428363153
],
[
7.241596000000003,
6.398613082977404,
1.6946442836315305
],
[
3.6207980000000006,
1.7317014489377558,
0.9997982642525065
],
[
6.629937963289538e-16,
1.7317014489377558,
0.9997982642525063
],
[
1.786759180274222e-15,
4.666911634039648,
-2.6944427332676337
],
[
3.8824151386920023,
4.265742055318269,
-6.179453314887947e-8
],
[
3.3591808613080008,
2.1328710276591347,
3.6942409241027345
],
[
6.979978861308002,
4.265742055318269,
-6.179453314887947e-8
],
[
1.810399,
0,
1.1085496702647846e-16
],
[
5.431197,
0,
3.325649010794354e-16
],
[
0.2616171386920002,
2.1328710276591347,
3.694240924102734
]
] |
[
[
7.241596,
0,
4.4341986810591384e-16
],
[
2.4497529766031755e-15,
6.398613082977404,
-3.6942410476917993
],
[
0,
0,
7.38848191
]
] |
[
72,
72,
72,
72,
72,
72,
50,
50,
50,
50,
50,
50,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.727332
| 0
| 0
| 190
| 190
|
[
"Hf",
"Sn",
"Rh"
] |
mp-1219629
|
mp-1219629
|
RbCoCuF6
|
# generated using pymatgen
data_RbCoCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30577303
_cell_length_b 7.30577303
_cell_length_c 7.30577303
_cell_angle_alpha 120.60457881
_cell_angle_beta 119.50977451
_cell_angle_gamma 89.90361505
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCoCuF6
_chemical_formula_sum 'Rb2 Co2 Cu2 F12'
_cell_volume 275.45947372
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87278200 0.62278200 0.25000000 1
Rb Rb1 1 0.12721800 0.37721800 0.75000000 1
Co Co2 1 0.50000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.00000000 0.00000000 1
Cu Cu4 1 0.50000000 0.00000000 0.00000000 1
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1
F F6 1 0.82106600 0.07106600 0.75000000 1
F F7 1 0.42692000 0.67692000 0.75000000 1
F F8 1 0.83042300 0.68118600 0.75669500 1
F F9 1 0.42449000 0.07372700 0.74330500 1
F F10 1 0.83042300 0.07372700 0.14923700 1
F F11 1 0.42449000 0.68118600 0.35076300 1
F F12 1 0.17893400 0.92893400 0.25000000 1
F F13 1 0.57308000 0.32308000 0.25000000 1
F F14 1 0.16957700 0.31881400 0.24330500 1
F F15 1 0.57551000 0.92627300 0.25669500 1
F F16 1 0.16957700 0.92627300 0.85076300 1
F F17 1 0.57551000 0.31881400 0.64923700 1
|
# generated using pymatgen
data_RbCoCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23891000
_cell_length_b 7.35984000
_cell_length_c 10.34061001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCoCuF6
_chemical_formula_sum 'Rb4 Co4 Cu4 F24'
_cell_volume 550.91894850
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.62278200 1.0
Rb Rb1 1 0.00000000 0.75000000 0.37721800 1.0
Rb Rb2 1 0.50000000 0.75000000 0.12278200 1.0
Rb Rb3 1 0.50000000 0.25000000 0.87721800 1.0
Co Co4 1 0.50000000 0.00000000 0.50000000 1.0
Co Co5 1 0.00000000 0.00000000 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.00000000 1.0
Co Co7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.25000000 1.0
Cu Cu9 1 0.25000000 0.25000000 0.25000000 1.0
Cu Cu10 1 0.25000000 0.75000000 0.75000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.75000000 1.0
F F12 1 0.50000000 0.25000000 0.57106600 1.0
F F13 1 0.00000000 0.75000000 0.67692000 1.0
F F14 1 0.80372900 0.95296600 0.87745700 1.0
F F15 1 0.69627100 0.04703400 0.37745700 1.0
F F16 1 0.19627100 0.95296600 0.87745700 1.0
F F17 1 0.30372900 0.04703400 0.37745700 1.0
F F18 1 0.50000000 0.75000000 0.42893400 1.0
F F19 1 0.00000000 0.25000000 0.32308000 1.0
F F20 1 0.19627100 0.04703400 0.12254300 1.0
F F21 1 0.30372900 0.95296600 0.62254300 1.0
F F22 1 0.80372900 0.04703400 0.12254300 1.0
F F23 1 0.69627100 0.95296600 0.62254300 1.0
F F24 1 0.00000000 0.75000000 0.07106600 1.0
F F25 1 0.50000000 0.25000000 0.17692000 1.0
F F26 1 0.30372900 0.45296600 0.37745700 1.0
F F27 1 0.19627100 0.54703400 0.87745700 1.0
F F28 1 0.69627100 0.45296600 0.37745700 1.0
F F29 1 0.80372900 0.54703400 0.87745700 1.0
F F30 1 0.00000000 0.25000000 0.92893400 1.0
F F31 1 0.50000000 0.75000000 0.82308000 1.0
F F32 1 0.69627100 0.54703400 0.62254300 1.0
F F33 1 0.80372900 0.45296600 0.12254300 1.0
F F34 1 0.30372900 0.54703400 0.62254300 1.0
F F35 1 0.19627100 0.45296600 0.12254300 1.0
|
[
[
5.242252223036834,
3.7608966132442814,
5.420046176188828
],
[
3.1601631801569017,
2.2352588115749703,
9.070675787575219
],
[
7.345252034727428,
2.9980777124096254,
9.03852571049777
],
[
0,
0,
0
],
[
3.14404433313056,
1.2954284481750717e-16,
5.446051243622798
],
[
2.114326736932617,
5.996155424819251,
7.251505991525502
],
[
1.8823576179691208,
4.070993787194234,
4.005342396230736
],
[
4.411047977900513,
0.4381990384457911,
6.877437655573592
],
[
0.6232588987651451,
0.4527636999726775,
1.775032129385897
],
[
5.699058345988949,
4.014893757039625,
9.057055699675923
],
[
4.443010778121528,
0.4527696961281019,
3.9535802474363013
],
[
1.8793064666325643,
4.0148877608842,
6.8785075816255175
],
[
6.5200577852246155,
1.9251616376250174,
10.485379567533313
],
[
3.991367425293224,
5.55795638637346,
7.613284308190454
],
[
7.779156504428593,
5.5433917248465745,
12.71568983437815
],
[
2.703357057204788,
1.9812616677796258,
5.433666264088125
],
[
3.9594046250722075,
5.54338572869115,
10.537141716327746
],
[
6.523108936561172,
1.981267663935051,
7.61221438213853
]
] |
[
[
6.28808866626112,
0,
3.586329457231494
],
[
2.114326736932617,
5.996155424819251,
3.5986194765184507
],
[
0,
0,
7.305773030014103
]
] |
[
37,
37,
27,
27,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.208099
| 0
| 0.050692
| 74
| 74
|
[
"Co",
"Cu",
"F",
"Rb"
] |
mp-569151
|
mp-569151
|
MnGaPt
|
# generated using pymatgen
data_MnGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35127862
_cell_length_b 4.35127862
_cell_length_c 5.54868000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000939
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaPt
_chemical_formula_sum 'Mn2 Ga2 Pt2'
_cell_volume 90.98170158
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1
Ga Ga2 1 0.33333300 0.66666700 0.75000000 1
Ga Ga3 1 0.66666700 0.33333300 0.25000000 1
Pt Pt4 1 0.66666700 0.33333300 0.75000000 1
Pt Pt5 1 0.33333300 0.66666700 0.25000000 1
|
# generated using pymatgen
data_MnGaPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35127862
_cell_length_b 4.35127862
_cell_length_c 5.54868000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnGaPt
_chemical_formula_sum 'Mn2 Ga2 Pt2'
_cell_volume 90.98171029
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.00000000 0.50000000 1.0
Ga Ga2 1 0.33333333 0.66666667 0.75000000 1.0
Ga Ga3 1 0.66666667 0.33333333 0.25000000 1.0
Pt Pt4 1 0.66666667 0.33333333 0.75000000 1.0
Pt Pt5 1 0.33333333 0.66666667 0.25000000 1.0
|
[
[
0,
0,
0
],
[
0,
0,
2.77434
],
[
2.1756390012119406,
1.2561060007143159,
1.387170000000001
],
[
-2.3504450246954213e-16,
2.512212001428632,
4.161510000000001
],
[
-2.3504450246954213e-16,
2.512212001428632,
1.3871700000000007
],
[
2.1756390012119406,
1.2561060007143159,
4.161510000000001
]
] |
[
[
4.35127800242388,
0,
1.2326167388606246e-15
],
[
-2.1756390012119406,
3.768318002142948,
2.6643897170906566e-16
],
[
0,
0,
5.54868
]
] |
[
25,
25,
31,
31,
78,
78
] |
[
1,
1,
1
] | -0.454235
| 0
| 0
| 194
| 194
|
[
"Mn",
"Ga",
"Pt"
] |
mp-1187679
|
mp-1187679
|
TmInPt2
|
# generated using pymatgen
data_TmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.76920896
_cell_length_b 4.76920896
_cell_length_c 4.76920896
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInPt2
_chemical_formula_sum 'Tm1 In1 Pt2'
_cell_volume 76.70506762
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In1 1 0.50000000 0.50000000 0.50000000 1
Pt Pt2 1 0.25000000 0.25000000 0.25000000 1
Pt Pt3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_TmInPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.74467999
_cell_length_b 6.74467999
_cell_length_c 6.74467999
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmInPt2
_chemical_formula_sum 'Tm4 In4 Pt8'
_cell_volume 306.82026952
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.50000000 1.0
In In6 1 0.50000000 0.50000000 0.50000000 1.0
In In7 1 0.50000000 0.00000000 0.00000000 1.0
Pt Pt8 1 0.75000000 0.25000000 0.75000000 1.0
Pt Pt9 1 0.75000000 0.25000000 0.25000000 1.0
Pt Pt10 1 0.75000000 0.75000000 0.25000000 1.0
Pt Pt11 1 0.75000000 0.75000000 0.75000000 1.0
Pt Pt12 1 0.25000000 0.25000000 0.25000000 1.0
Pt Pt13 1 0.25000000 0.25000000 0.75000000 1.0
Pt Pt14 1 0.25000000 0.75000000 0.75000000 1.0
Pt Pt15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.753504076877575,
1.94702140478494,
4.76920896
],
[
4.130256115316363,
2.920532107177408,
7.15381344
],
[
1.3767520384387881,
0.9735107023924704,
2.3846044800000015
]
] |
[
[
4.130256115316363,
0,
2.3846044800000006
],
[
1.3767520384387877,
3.8940428095698763,
2.3846044800000006
],
[
0,
0,
4.769208959999999
]
] |
[
69,
49,
78,
78
] |
[
1,
1,
1
] | -0.933498
| 0
| 0.01355
| 225
| 225
|
[
"In",
"Pt",
"Tm"
] |
mp-4539
|
mp-4539
|
Ho(CuGe)2
|
# generated using pymatgen
data_Ho(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91274966
_cell_length_b 5.91274966
_cell_length_c 5.91274966
_cell_angle_alpha 140.09198059
_cell_angle_beta 140.09198059
_cell_angle_gamma 57.71366584
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CuGe)2
_chemical_formula_sum 'Ho1 Cu2 Ge2'
_cell_volume 84.33986757
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1
Cu Cu1 1 0.75000000 0.25000000 0.50000000 1
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.61859200 0.61859200 0.00000000 1
Ge Ge4 1 0.38140800 0.38140800 0.00000000 1
|
# generated using pymatgen
data_Ho(CuGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.03563800
_cell_length_b 4.03563800
_cell_length_c 10.35710800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho(CuGe)2
_chemical_formula_sum 'Ho2 Cu4 Ge4'
_cell_volume 168.67973498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho Ho0 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu2 1 0.50000000 0.00000000 0.75000000 1.0
Cu Cu3 1 0.00000000 0.50000000 0.75000000 1.0
Cu Cu4 1 0.00000000 0.50000000 0.25000000 1.0
Cu Cu5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.88140800 1.0
Ge Ge7 1 0.00000000 0.00000000 0.61859200 1.0
Ge Ge8 1 0.00000000 0.00000000 0.38140800 1.0
Ge Ge9 1 0.50000000 0.50000000 0.11859200 1.0
|
[
[
0,
0,
0
],
[
2.7200201140491997,
0.9400667464894297,
1.579149766226009
],
[
0.573328455407518,
2.820200239468289,
1.5791497661495972
],
[
2.03723907827737,
2.326071075377557,
-0.3014711979899886
],
[
1.2561094911793476,
1.4341959105801614,
3.459770730365596
]
] |
[
[
3.79336594337004,
0,
-1.377225063735785
],
[
-0.5000173739133229,
3.7602669859577187,
-1.3772250638886088
],
[
0,
0,
5.91274966
]
] |
[
67,
29,
29,
32,
32
] |
[
1,
1,
1
] | -0.487179
| 0
| 0
| 139
| 139
|
[
"Cu",
"Ge",
"Ho"
] |
mp-1114486
|
mp-1114486
|
RbInCl3
|
# generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.84292436
_cell_length_b 7.84292436
_cell_length_c 7.84292436
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb2 In2 Cl6'
_cell_volume 341.12934624
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Rb Rb0 1 0.75000000 0.75000000 0.75000000 1
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1
In In2 1 0.50000000 0.50000000 0.50000000 1
In In3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.76915300 0.23084700 0.23084700 1
Cl Cl5 1 0.23084700 0.23084700 0.76915300 1
Cl Cl6 1 0.23084700 0.76915300 0.76915300 1
Cl Cl7 1 0.23084700 0.76915300 0.23084700 1
Cl Cl8 1 0.76915300 0.23084700 0.76915300 1
Cl Cl9 1 0.76915300 0.76915300 0.23084700 1
|
# generated using pymatgen
data_RbInCl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.09157000
_cell_length_b 11.09157000
_cell_length_c 11.09157000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbInCl3
_chemical_formula_sum 'Rb8 In8 Cl24'
_cell_volume 1364.51738444
_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 0.75000000 0.25000000 0.25000000 1.0
Rb Rb1 1 0.75000000 0.25000000 0.75000000 1.0
Rb Rb2 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb3 1 0.75000000 0.75000000 0.25000000 1.0
Rb Rb4 1 0.25000000 0.25000000 0.75000000 1.0
Rb Rb5 1 0.25000000 0.25000000 0.25000000 1.0
Rb Rb6 1 0.25000000 0.75000000 0.25000000 1.0
Rb Rb7 1 0.25000000 0.75000000 0.75000000 1.0
In In8 1 0.00000000 0.50000000 0.00000000 1.0
In In9 1 0.00000000 0.00000000 0.00000000 1.0
In In10 1 0.00000000 0.00000000 0.50000000 1.0
In In11 1 0.00000000 0.50000000 0.50000000 1.0
In In12 1 0.50000000 0.50000000 0.50000000 1.0
In In13 1 0.50000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.00000000 0.00000000 1.0
In In15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23084700 0.00000000 1.0
Cl Cl17 1 0.73084700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76915300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73084700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26915300 1.0
Cl Cl21 1 0.76915300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73084700 0.50000000 1.0
Cl Cl23 1 0.73084700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26915300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23084700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76915300 1.0
Cl Cl27 1 0.76915300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23084700 0.50000000 1.0
Cl Cl29 1 0.23084700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76915300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23084700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76915300 1.0
Cl Cl33 1 0.26915300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73084700 0.00000000 1.0
Cl Cl35 1 0.23084700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26915300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73084700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26915300 1.0
Cl Cl39 1 0.26915300 0.50000000 0.00000000 1.0
|
[
[
2.2640572452399335,
1.6009302311036946,
3.9214621799999985
],
[
6.792171735719808,
4.80279069331108,
11.764386539999999
],
[
4.528114490479871,
3.201860462207388,
7.842924359999998
],
[
0,
0,
0
],
[
3.3093588910237433,
4.925441160176397,
5.731977739732921
],
[
2.090603291567613,
1.478279764238378,
7.842924359999998
],
[
5.746870089936001,
1.4782797642383787,
9.953870980267078
],
[
3.3093588910237415,
4.925441160176397,
9.953870980267078
],
[
5.746870089936001,
1.4782797642383787,
5.731977739732919
],
[
6.96562568939213,
4.925441160176397,
7.84292436
]
] |
[
[
6.79217173571981,
0,
3.921462179999999
],
[
2.264057245239935,
6.403720924414773,
3.9214621800000002
],
[
0,
0,
7.842924359999999
]
] |
[
37,
37,
49,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.77053
| 1.6885
| 0
| 225
| 225
|
[
"Cl",
"In",
"Rb"
] |
mp-1215554
|
mp-1215554
|
Zr2FeCo3
|
# generated using pymatgen
data_Zr2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.88903869
_cell_length_b 4.88903869
_cell_length_c 4.88903873
_cell_angle_alpha 61.55155994
_cell_angle_beta 61.55155994
_cell_angle_gamma 61.55156130
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeCo3
_chemical_formula_sum 'Zr2 Fe1 Co3'
_cell_volume 85.51032182
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.62659800 0.62659800 0.62659800 1
Zr Zr1 1 0.37340200 0.37340200 0.37340200 1
Fe Fe2 1 0.00000000 0.00000000 0.00000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
Co Co5 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Zr2FeCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00324396
_cell_length_b 5.00324396
_cell_length_c 11.83329815
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeCo3
_chemical_formula_sum 'Zr6 Fe3 Co9'
_cell_volume 256.53096681
_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
Zr Zr0 1 0.33333333 0.66666667 0.29326467 1.0
Zr Zr1 1 0.33333333 0.66666667 0.04006867 1.0
Zr Zr2 1 0.00000000 0.00000000 0.62659800 1.0
Zr Zr3 1 0.00000000 0.00000000 0.37340200 1.0
Zr Zr4 1 0.66666667 0.33333333 0.95993133 1.0
Zr Zr5 1 0.66666667 0.33333333 0.70673533 1.0
Fe Fe6 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe7 1 0.66666667 0.33333333 0.33333333 1.0
Fe Fe8 1 0.33333333 0.66666667 0.66666667 1.0
Co Co9 1 0.83333333 0.16666667 0.16666667 1.0
Co Co10 1 0.33333333 0.16666667 0.16666667 1.0
Co Co11 1 0.16666667 0.33333333 0.83333333 1.0
Co Co12 1 0.50000000 0.50000000 0.50000000 1.0
Co Co13 1 0.00000000 0.50000000 0.50000000 1.0
Co Co14 1 0.83333333 0.66666667 0.16666667 1.0
Co Co15 1 0.16666667 0.83333333 0.83333333 1.0
Co Co16 1 0.66666667 0.83333333 0.83333333 1.0
Co Co17 1 0.50000000 0.00000000 0.50000000 1.0
|
[
[
2.123046212491707,
1.5192797691835764,
3.5648686079002694
],
[
3.5626389538751226,
2.549471252995138,
5.982130625902092
],
[
0,
0,
0
],
[
2.1493342165989,
2.6905910156794785e-17,
1.1644901259505904
],
[
0.6935083665845151,
2.0343755110893573,
6.05352885595059
],
[
0,
0,
2.444519365
]
] |
[
[
4.2986684331978,
0,
2.3289802519011804
],
[
1.3870167331690302,
4.068751022178715,
2.3289802519011804
],
[
0,
0,
4.88903873
]
] |
[
40,
40,
26,
27,
27,
27
] |
[
1,
1,
1
] | -0.304988
| 0
| 0
| 166
| 166
|
[
"Co",
"Fe",
"Zr"
] |
mp-1215623
|
mp-1215623
|
ZnFe4CoO8
|
# generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04126012
_cell_length_b 6.04126012
_cell_length_c 6.04126012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4CoO8
_chemical_formula_sum 'Zn1 Fe4 Co1 O8'
_cell_volume 155.90771618
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1
Fe Fe1 1 0.62500300 0.62500300 0.12499000 1
Fe Fe2 1 0.62500300 0.12499000 0.62500300 1
Fe Fe3 1 0.12499000 0.62500300 0.62500300 1
Fe Fe4 1 0.62500300 0.62500300 0.62500300 1
Co Co5 1 0.25000000 0.25000000 0.25000000 1
O O6 1 0.86475400 0.86475400 0.40573800 1
O O7 1 0.86475400 0.40573800 0.86475400 1
O O8 1 0.40573800 0.86475400 0.86475400 1
O O9 1 0.86475400 0.86475400 0.86475400 1
O O10 1 0.38520200 0.38520200 0.84439300 1
O O11 1 0.38520200 0.84439300 0.38520200 1
O O12 1 0.84439300 0.38520200 0.38520200 1
O O13 1 0.38520200 0.38520200 0.38520200 1
|
# generated using pymatgen
data_ZnFe4CoO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.54363200
_cell_length_b 8.54363200
_cell_length_c 8.54363200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnFe4CoO8
_chemical_formula_sum 'Zn4 Fe16 Co4 O32'
_cell_volume 623.63086375
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.00000000 0.00000000 0.00000000 1.0
Zn Zn1 1 0.00000000 0.50000000 0.50000000 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe4 1 0.62500333 0.12500333 0.87499667 1.0
Fe Fe5 1 0.87499667 0.87499667 0.37499667 1.0
Fe Fe6 1 0.87499667 0.12500333 0.62500333 1.0
Fe Fe7 1 0.62500333 0.87499667 0.12500333 1.0
Fe Fe8 1 0.62500333 0.62500333 0.37499667 1.0
Fe Fe9 1 0.87499667 0.37499667 0.87499667 1.0
Fe Fe10 1 0.87499667 0.62500333 0.12500333 1.0
Fe Fe11 1 0.62500333 0.37499667 0.62500333 1.0
Fe Fe12 1 0.12500333 0.12500333 0.37499667 1.0
Fe Fe13 1 0.37499667 0.87499667 0.87499667 1.0
Fe Fe14 1 0.37499667 0.12500333 0.12500333 1.0
Fe Fe15 1 0.12500333 0.87499667 0.62500333 1.0
Fe Fe16 1 0.12500333 0.62500333 0.87499667 1.0
Fe Fe17 1 0.37499667 0.37499667 0.37499667 1.0
Fe Fe18 1 0.37499667 0.62500333 0.62500333 1.0
Fe Fe19 1 0.12500333 0.37499667 0.12500333 1.0
Co Co20 1 0.75000000 0.25000000 0.25000000 1.0
Co Co21 1 0.75000000 0.75000000 0.75000000 1.0
Co Co22 1 0.25000000 0.25000000 0.75000000 1.0
Co Co23 1 0.25000000 0.75000000 0.25000000 1.0
O O24 1 0.86475400 0.86475400 0.13524600 1.0
O O25 1 0.63524600 0.63524600 0.13524600 1.0
O O26 1 0.63524600 0.86475400 0.36475400 1.0
O O27 1 0.86475400 0.63524600 0.36475400 1.0
O O28 1 0.88520233 0.88520233 0.61479767 1.0
O O29 1 0.61479767 0.11479767 0.11479767 1.0
O O30 1 0.61479767 0.88520233 0.88520233 1.0
O O31 1 0.88520233 0.11479767 0.38520233 1.0
O O32 1 0.86475400 0.36475400 0.63524600 1.0
O O33 1 0.63524600 0.13524600 0.63524600 1.0
O O34 1 0.63524600 0.36475400 0.86475400 1.0
O O35 1 0.86475400 0.13524600 0.86475400 1.0
O O36 1 0.88520233 0.38520233 0.11479767 1.0
O O37 1 0.61479767 0.61479767 0.61479767 1.0
O O38 1 0.61479767 0.38520233 0.38520233 1.0
O O39 1 0.88520233 0.61479767 0.88520233 1.0
O O40 1 0.36475400 0.86475400 0.63524600 1.0
O O41 1 0.13524600 0.63524600 0.63524600 1.0
O O42 1 0.13524600 0.86475400 0.86475400 1.0
O O43 1 0.36475400 0.63524600 0.86475400 1.0
O O44 1 0.38520233 0.88520233 0.11479767 1.0
O O45 1 0.11479767 0.11479767 0.61479767 1.0
O O46 1 0.11479767 0.88520233 0.38520233 1.0
O O47 1 0.38520233 0.11479767 0.88520233 1.0
O O48 1 0.36475400 0.36475400 0.13524600 1.0
O O49 1 0.13524600 0.13524600 0.13524600 1.0
O O50 1 0.13524600 0.36475400 0.36475400 1.0
O O51 1 0.36475400 0.13524600 0.36475400 1.0
O O52 1 0.38520233 0.38520233 0.61479767 1.0
O O53 1 0.11479767 0.61479767 0.11479767 1.0
O O54 1 0.11479767 0.38520233 0.88520233 1.0
O O55 1 0.38520233 0.61479767 0.38520233 1.0
|
[
[
0,
0,
0
],
[
3.4879196686033938,
4.31613403009797,
6.04126012
],
[
2.6159162079712384,
1.8497357891734367,
4.5309058218092195
],
[
2.6159162079712384,
1.8497357891734367,
7.551614418190779
],
[
5.2319265898677045,
1.8497357891734367,
6.041260119999998
],
[
5.231884734789825,
3.699501174356267,
9.061890179999999
],
[
1.743961578263275,
2.9312972891670737,
3.0206300600000007
],
[
0.9434553104551796,
0.6671236477693174,
1.6341125323790404
],
[
0.9434553104551796,
0.6671236477693174,
4.407147587620959
],
[
3.3449741138794677,
0.667123647769319,
3.0206300600000007
],
[
3.4879196686033933,
0.7675577056507417,
6.041260119999999
],
[
4.288731129687684,
3.0325945639891794,
7.4283062578814585
],
[
4.288731129687684,
3.03259456398918,
4.654213982118539
],
[
1.8862967464348097,
3.03259456398918,
6.04126012
]
] |
[
[
5.231884734789826,
0,
3.020630059999999
],
[
1.7439615782632738,
4.932668232475023,
3.0206300600000002
],
[
0,
0,
6.041260119999999
]
] |
[
30,
26,
26,
26,
26,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.658685
| 1.5943
| 0.00699
| 216
| 216
|
[
"Co",
"Fe",
"O",
"Zn"
] |
mp-978101
|
mp-978101
|
PrFeGe2
|
# generated using pymatgen
data_PrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51237466
_cell_length_b 8.51237466
_cell_length_c 4.34717400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.52071559
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeGe2
_chemical_formula_sum 'Pr2 Fe2 Ge4'
_cell_volume 155.01354764
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10584200 0.89415800 0.25000000 1
Pr Pr1 1 0.89415800 0.10584200 0.75000000 1
Fe Fe2 1 0.31285000 0.68715000 0.25000000 1
Fe Fe3 1 0.68715000 0.31285000 0.75000000 1
Ge Ge4 1 0.54606600 0.45393400 0.75000000 1
Ge Ge5 1 0.74831100 0.25168900 0.25000000 1
Ge Ge6 1 0.45393400 0.54606600 0.25000000 1
Ge Ge7 1 0.25168900 0.74831100 0.75000000 1
|
# generated using pymatgen
data_PrFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33155800
_cell_length_b 16.46449801
_cell_length_c 4.34717400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrFeGe2
_chemical_formula_sum 'Pr4 Fe4 Ge8'
_cell_volume 310.02709563
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89415800 0.25000000 1.0
Pr Pr1 1 0.50000000 0.60584200 0.75000000 1.0
Pr Pr2 1 0.50000000 0.39415800 0.25000000 1.0
Pr Pr3 1 0.00000000 0.10584200 0.75000000 1.0
Fe Fe4 1 0.00000000 0.68715000 0.25000000 1.0
Fe Fe5 1 0.50000000 0.81285000 0.75000000 1.0
Fe Fe6 1 0.50000000 0.18715000 0.25000000 1.0
Fe Fe7 1 0.00000000 0.31285000 0.75000000 1.0
Ge Ge8 1 0.50000000 0.95393400 0.75000000 1.0
Ge Ge9 1 0.50000000 0.75168900 0.25000000 1.0
Ge Ge10 1 0.00000000 0.54606600 0.25000000 1.0
Ge Ge11 1 0.00000000 0.74831100 0.75000000 1.0
Ge Ge12 1 0.00000000 0.45393400 0.75000000 1.0
Ge Ge13 1 0.00000000 0.25168900 0.25000000 1.0
Ge Ge14 1 0.50000000 0.04606600 0.25000000 1.0
Ge Ge15 1 0.50000000 0.24831100 0.75000000 1.0
|
[
[
0.44337371216662586,
1.0867934999999997,
1.6852886644611125
],
[
3.7456411606308064,
3.2603805,
5.725020151485229
],
[
1.3105333029546768,
1.0867934999999997,
4.981411525449812
],
[
2.878481569842756,
3.2603805,
2.428897290496528
],
[
2.287478595529003,
3.2603805,
0.1824614149761149
],
[
3.1346859084779193,
1.0867934999999997,
3.402744534568882
],
[
1.9015362772684294,
1.0867934999999997,
7.227847400970226
],
[
1.0543289643195133,
3.2603805,
4.0075642813774595
]
] |
[
[
4.189014872797431,
0,
-1.1020658440536601
],
[
6.990788971485382e-16,
4.347174,
2.661876362218298e-16
],
[
0,
0,
8.51237466
]
] |
[
59,
59,
26,
26,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.495755
| 0
| 0.030441
| 63
| 63
|
[
"Fe",
"Ge",
"Pr"
] |
mp-755893
|
mp-755893
|
CaBiO3
|
# generated using pymatgen
data_CaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06443200
_cell_length_b 5.80646800
_cell_length_c 10.22269878
_cell_angle_alpha 55.41793685
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiO3
_chemical_formula_sum 'Ca4 Bi4 O12'
_cell_volume 296.36934656
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.94080100 0.73692700 0.24927000 1
Ca Ca1 1 0.44080100 0.26307300 0.25073000 1
Ca Ca2 1 0.55919900 0.73692700 0.74927000 1
Ca Ca3 1 0.05919900 0.26307300 0.75073000 1
Bi Bi4 1 0.50000000 0.50000000 0.50000000 1
Bi Bi5 1 0.50000000 0.00000000 0.00000000 1
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1
Bi Bi7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.43375400 0.10482300 0.76235700 1
O O9 1 0.19907900 0.75948100 0.07047400 1
O O10 1 0.17941200 0.37081300 0.43216400 1
O O11 1 0.67941200 0.62918700 0.06783600 1
O O12 1 0.69907900 0.24051900 0.42952600 1
O O13 1 0.93375400 0.89517700 0.73764300 1
O O14 1 0.06624600 0.10482300 0.26235700 1
O O15 1 0.30092100 0.75948100 0.57047400 1
O O16 1 0.32058800 0.37081300 0.93216400 1
O O17 1 0.82058800 0.62918700 0.56783600 1
O O18 1 0.80092100 0.24051900 0.92952600 1
O O19 1 0.56624600 0.89517700 0.23764300 1
|
# generated using pymatgen
data_CaBiO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.80646800
_cell_length_b 6.06443200
_cell_length_c 10.22269878
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58206315
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaBiO3
_chemical_formula_sum 'Ca4 Bi4 O12'
_cell_volume 296.36934662
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.26307300 0.05919900 0.24927000 1.0
Ca Ca1 1 0.73692700 0.55919900 0.25073000 1.0
Ca Ca2 1 0.26307300 0.44080100 0.74927000 1.0
Ca Ca3 1 0.73692700 0.94080100 0.75073000 1.0
Bi Bi4 1 0.50000000 0.50000000 0.50000000 1.0
Bi Bi5 1 0.00000000 0.50000000 0.00000000 1.0
Bi Bi6 1 0.00000000 0.00000000 0.50000000 1.0
Bi Bi7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.89517700 0.56624600 0.76235700 1.0
O O9 1 0.24051900 0.80092100 0.07047400 1.0
O O10 1 0.62918700 0.82058800 0.43216400 1.0
O O11 1 0.37081300 0.32058800 0.06783600 1.0
O O12 1 0.75948100 0.30092100 0.42952600 1.0
O O13 1 0.10482300 0.06624600 0.73764300 1.0
O O14 1 0.89517700 0.93375400 0.26235700 1.0
O O15 1 0.24051900 0.69907900 0.57047400 1.0
O O16 1 0.62918700 0.67941200 0.93216400 1.0
O O17 1 0.37081300 0.17941200 0.56783600 1.0
O O18 1 0.75948100 0.19907900 0.92952600 1.0
O O19 1 0.10482300 0.43375400 0.23764300 1.0
|
[
[
5.726320606830338,
5.705423690032,
6.321376141241309
],
[
2.98338030510258,
2.673207690032,
6.307716997845994
],
[
2.823086969519366,
3.391224309968,
2.1116784282122065
],
[
0.08014666779160676,
0.35900830996800004,
2.0980192848168926
],
[
-1.8566968093616954e-16,
3.032216,
4.208246526585492
],
[
-1.8566968093616954e-16,
3.032216,
8.416493053170985
],
[
2.9032336373109726,
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4.209697713029101
],
[
2.903233637310972,
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8.417944239614595
],
[
5.0352522912066595,
2.6304716377279997,
2.002637538355049
],
[
4.8191065469088565,
1.2073010581280001,
7.825757960631424
],
[
4.662459672774106,
1.088031873984,
4.78151828801426
],
[
4.047241239158813,
4.120247873984,
7.847574851073046
],
[
3.890594365024062,
4.239517058128,
4.80333517845588
],
[
3.674448620726259,
5.662687637728,
2.2099625475612665
],
[
2.1320186538956865,
0.4017443622719999,
6.2094328784969335
],
[
1.9158729095978828,
1.8249149418719999,
3.6160602476023214
],
[
1.7592260354631335,
1.944184126016,
0.571820574985156
],
[
1.1440076018478404,
4.976400126016,
3.6378771380439434
],
[
0.9873607277130885,
4.857130941872,
0.5936374654267778
],
[
0.7712149834152863,
3.4339603622719994,
6.4167578877031515
]
] |
[
[
5.806467274621946,
0,
0.002902372887218326
],
[
-3.7133936187233908e-16,
6.064432,
3.7133936187233908e-16
],
[
0,
0,
8.416493053170985
]
] |
[
20,
20,
20,
20,
83,
83,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.264223
| 0.6887
| 0
| 14
| 14
|
[
"Bi",
"Ca",
"O"
] |
mp-779517
|
mp-779517
|
Sr3Hf2O7
|
# generated using pymatgen
data_Sr3Hf2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.91467097
_cell_length_b 10.91467097
_cell_length_c 10.91467097
_cell_angle_alpha 158.17883575
_cell_angle_beta 158.17883575
_cell_angle_gamma 31.05226026
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Hf2O7
_chemical_formula_sum 'Sr3 Hf2 O7'
_cell_volume 179.53215665
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1
Sr Sr1 1 0.68651600 0.68651600 0.00000000 1
Sr Sr2 1 0.31348400 0.31348400 0.00000000 1
Hf Hf3 1 0.90057300 0.90057300 0.00000000 1
Hf Hf4 1 0.09942700 0.09942700 0.00000000 1
O O5 1 0.00000000 0.00000000 0.00000000 1
O O6 1 0.09767700 0.59767700 0.50000000 1
O O7 1 0.40232300 0.90232300 0.50000000 1
O O8 1 0.80176500 0.80176500 0.00000000 1
O O9 1 0.19823500 0.19823500 0.00000000 1
O O10 1 0.59767700 0.09767700 0.50000000 1
O O11 1 0.90232300 0.40232300 0.50000000 1
|
# generated using pymatgen
data_Sr3Hf2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13178800
_cell_length_b 4.13178800
_cell_length_c 21.03275601
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Hf2O7
_chemical_formula_sum 'Sr6 Hf4 O14'
_cell_volume 359.06431370
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr1 1 0.50000000 0.50000000 0.81348400 1.0
Sr Sr2 1 0.00000000 0.00000000 0.68651600 1.0
Sr Sr3 1 0.00000000 0.00000000 0.50000000 1.0
Sr Sr4 1 0.00000000 0.00000000 0.31348400 1.0
Sr Sr5 1 0.50000000 0.50000000 0.18651600 1.0
Hf Hf6 1 0.50000000 0.50000000 0.59942700 1.0
Hf Hf7 1 0.00000000 0.00000000 0.90057300 1.0
Hf Hf8 1 0.00000000 0.00000000 0.09942700 1.0
Hf Hf9 1 0.50000000 0.50000000 0.40057300 1.0
O O10 1 0.00000000 0.00000000 0.00000000 1.0
O O11 1 0.00000000 0.50000000 0.90232300 1.0
O O12 1 0.00000000 0.50000000 0.59767700 1.0
O O13 1 0.50000000 0.50000000 0.69823500 1.0
O O14 1 0.00000000 0.00000000 0.80176500 1.0
O O15 1 0.50000000 0.00000000 0.90232300 1.0
O O16 1 0.50000000 0.00000000 0.59767700 1.0
O O17 1 0.50000000 0.50000000 0.50000000 1.0
O O18 1 0.50000000 0.00000000 0.40232300 1.0
O O19 1 0.50000000 0.00000000 0.09767700 1.0
O O20 1 0.00000000 0.00000000 0.19823500 1.0
O O21 1 0.50000000 0.50000000 0.30176500 1.0
O O22 1 0.00000000 0.50000000 0.40232300 1.0
O O23 1 0.00000000 0.50000000 0.09767700 1.0
|
[
[
1.9531758269771329,
2.0271496022577398,
-0.7820516139587272
],
[
2.6817729120660676,
2.7833412726871485,
2.997739649664061
],
[
1.224578741888199,
1.2709579318283304,
6.352828092418484
],
[
3.5179548280565553,
3.6511923975081193,
7.335655852656315
],
[
0.3883968258977108,
0.4031068070073606,
2.014911889426231
],
[
0,
0,
0
],
[
0.30618610917321853,
2.423161385657198,
1.5884219148759238
],
[
1.4962405151437699,
3.658287421116021,
7.762145827557022
],
[
3.131976033832641,
3.2505952017083533,
5.333288145992861
],
[
0.7743756201216239,
0.8037040028071258,
4.017279596089683
],
[
2.410111138810496,
0.39601178339945836,
1.5884219145255218
],
[
3.6001655447810474,
1.6311378188582812,
7.762145827206621
]
] |
[
[
4.057100856614411,
0,
-0.7820516143091293
],
[
-0.15074920266014477,
4.0542992045154795,
-0.7820516136083253
],
[
0,
0,
10.91467097
]
] |
[
38,
38,
38,
72,
72,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.669111
| 3.7163
| 0.021197
| 139
| 139
|
[
"Sr",
"Hf",
"O"
] |
mp-12107
|
mp-12107
|
TiPt3
|
# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95197100
_cell_length_b 3.95197100
_cell_length_c 3.95197100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti1 Pt3'
_cell_volume 61.72217863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TiPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95197100
_cell_length_b 3.95197100
_cell_length_c 3.95197100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiPt3
_chemical_formula_sum 'Ti1 Pt3'
_cell_volume 61.72217863
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Pt Pt1 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt2 1 0.50000000 0.00000000 0.50000000 1.0
Pt Pt3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.9759854999999997,
1.9759855,
2.4198843177365824e-16
],
[
1.9759855,
0,
1.9759855000000002
],
[
-1.2099421588682912e-16,
1.9759855,
1.9759855000000002
]
] |
[
[
3.951971,
0,
2.4198843177365824e-16
],
[
-2.4198843177365824e-16,
3.951971,
2.4198843177365824e-16
],
[
0,
0,
3.951971
]
] |
[
22,
78,
78,
78
] |
[
1,
1,
1
] | -0.844241
| 0
| 0.004944
| 221
| 221
|
[
"Ti",
"Pt"
] |
mp-1221520
|
mp-1221520
|
MnZnCdTe3
|
# generated using pymatgen
data_MnZnCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.09097548
_cell_length_b 10.09097548
_cell_length_c 10.09097548
_cell_angle_alpha 154.18513974
_cell_angle_beta 154.11720269
_cell_angle_gamma 36.87994761
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnCdTe3
_chemical_formula_sum 'Mn1 Zn1 Cd1 Te3'
_cell_volume 195.05857828
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.67036600 0.67036600 0.00000000 1
Zn Zn1 1 0.33082400 0.33082400 0.00000000 1
Cd Cd2 1 0.99867000 0.99867000 0.00000000 1
Te Te3 1 0.75206700 0.25206700 0.50000000 1
Te Te4 1 0.08973100 0.58973100 0.50000000 1
Te Te5 1 0.40834500 0.90834500 0.50000000 1
|
# generated using pymatgen
data_MnZnCdTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50817400
_cell_length_b 4.51983600
_cell_length_c 19.14572000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnZnCdTe3
_chemical_formula_sum 'Mn2 Zn2 Cd2 Te6'
_cell_volume 390.11715651
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.32963400 1.0
Mn Mn1 1 0.50000000 0.50000000 0.82963400 1.0
Zn Zn2 1 0.50000000 0.50000000 0.16917600 1.0
Zn Zn3 1 0.00000000 0.00000000 0.66917600 1.0
Cd Cd4 1 0.00000000 0.00000000 0.00133000 1.0
Cd Cd5 1 0.50000000 0.50000000 0.50133000 1.0
Te Te6 1 0.50000000 0.00000000 0.24793300 1.0
Te Te7 1 0.00000000 0.50000000 0.41026900 1.0
Te Te8 1 0.00000000 0.50000000 0.09165500 1.0
Te Te9 1 0.00000000 0.50000000 0.74793300 1.0
Te Te10 1 0.50000000 0.00000000 0.91026900 1.0
Te Te11 1 0.50000000 0.00000000 0.59165500 1.0
|
[
[
1.3720326779246401,
1.4500330645179227,
5.9870413868085866
],
[
2.7853053364728733,
2.9436506124424224,
2.0630632631485284
],
[
0.005535847217337546,
0.005850561458493101,
0.024156382668219116
],
[
3.2291005886883797,
1.0906370331492568,
3.9996210329124473
],
[
1.5916733352323145,
4.004199043805145,
6.945471696933861
],
[
0.26550910567989855,
2.6026420599433058,
1.1585831950905114
]
] |
[
[
4.3942625185254895,
0,
-1.007020226023722
],
[
-0.23197137767035822,
4.39891838984426,
-1.0122369984739172
],
[
0,
0,
10.090975480000003
]
] |
[
25,
30,
48,
52,
52,
52
] |
[
1,
1,
1
] | -0.543646
| 0.4325
| 0.016191
| 44
| 44
|
[
"Cd",
"Mn",
"Te",
"Zn"
] |
mp-1223046
|
mp-1223046
|
LaMnFeGe2
|
# generated using pymatgen
data_LaMnFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.08959160
_cell_length_b 6.08959160
_cell_length_c 6.08959160
_cell_angle_alpha 140.54961669
_cell_angle_beta 140.54961669
_cell_angle_gamma 57.01972730
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnFeGe2
_chemical_formula_sum 'La1 Mn1 Fe1 Ge2'
_cell_volume 90.41771915
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Mn Mn1 1 0.25000000 0.75000000 0.50000000 1
Fe Fe2 1 0.75000000 0.25000000 0.50000000 1
Ge Ge3 1 0.63006300 0.63006300 0.00000000 1
Ge Ge4 1 0.36993700 0.36993700 0.00000000 1
|
# generated using pymatgen
data_LaMnFeGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11058600
_cell_length_b 4.11058600
_cell_length_c 10.70227400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaMnFeGe2
_chemical_formula_sum 'La2 Mn2 Fe2 Ge4'
_cell_volume 180.83543854
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.00000000 0.50000000 0.75000000 1.0
Mn Mn3 1 0.50000000 0.00000000 0.25000000 1.0
Fe Fe4 1 0.50000000 0.00000000 0.75000000 1.0
Fe Fe5 1 0.00000000 0.50000000 0.25000000 1.0
Ge Ge6 1 0.50000000 0.50000000 0.86993700 1.0
Ge Ge7 1 0.00000000 0.00000000 0.63006300 1.0
Ge Ge8 1 0.00000000 0.00000000 0.36993700 1.0
Ge Ge9 1 0.50000000 0.50000000 0.13006300 1.0
|
[
[
0,
0,
0
],
[
0.5942700578895532,
2.8779588835197445,
1.6574353340783476
],
[
2.7776807031192434,
0.9593196278399146,
1.6574353340443444
],
[
2.1245414123334854,
2.4177272107028007,
-0.164187889959812
],
[
1.2474093486753113,
1.419551300656858,
3.4790585580825044
]
] |
[
[
3.869386025734088,
0,
-1.3873604659726577
],
[
-0.4974352647252917,
3.83727851135966,
-1.387360465904651
],
[
0,
0,
6.0895916
]
] |
[
57,
25,
26,
32,
32
] |
[
1,
1,
1
] | -0.466998
| 0
| 0
| 119
| 119
|
[
"Fe",
"Ge",
"La",
"Mn"
] |
mp-1220879
|
mp-1220879
|
NaSbSe2
|
# generated using pymatgen
data_NaSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.48145099
_cell_length_b 7.48145099
_cell_length_c 7.48145134
_cell_angle_alpha 32.24030491
_cell_angle_beta 32.24030491
_cell_angle_gamma 32.24030366
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbSe2
_chemical_formula_sum 'Na1 Sb1 Se2'
_cell_volume 105.92514843
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.00000000 0.00000000 0.00000000 1
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1
Se Se2 1 0.24455400 0.24455400 0.24455400 1
Se Se3 1 0.75544600 0.75544600 0.75544600 1
|
# generated using pymatgen
data_NaSbSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15448813
_cell_length_b 4.15448813
_cell_length_c 21.25957855
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaSbSe2
_chemical_formula_sum 'Na3 Sb3 Se6'
_cell_volume 317.77543858
_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 0.00000000 0.00000000 0.00000000 1.0
Na Na1 1 0.66666667 0.33333333 0.33333333 1.0
Na Na2 1 0.33333333 0.66666667 0.66666667 1.0
Sb Sb3 1 0.66666667 0.33333333 0.83333333 1.0
Sb Sb4 1 0.33333333 0.66666667 0.16666667 1.0
Sb Sb5 1 1.00000000 1.00000000 0.50000000 1.0
Se Se6 1 0.33333333 0.66666667 0.91122067 1.0
Se Se7 1 0.00000000 0.00000000 0.75544600 1.0
Se Se8 1 0.00000000 0.00000000 0.24455400 1.0
Se Se9 1 0.66666667 0.33333333 0.08877933 1.0
Se Se10 1 0.66666667 0.33333333 0.57788733 1.0
Se Se11 1 0.33333333 0.66666667 0.42211267 1.0
|
[
[
0,
0,
0
],
[
2.910009822702446,
1.773724854604218,
4.8942303246730186
],
[
1.4233090843623477,
0.8675430161857601,
2.5567831416307314
],
[
4.396710561042544,
2.679906693022677,
7.2316775077153075
]
] |
[
[
3.9911401458018565,
0,
1.1535046546730203
],
[
1.8288794996030349,
3.5474497092084363,
1.1535046546730203
],
[
0,
0,
7.48145134
]
] |
[
11,
51,
34,
34
] |
[
1,
1,
1
] | -0.865303
| 0.6857
| 0
| 166
| 166
|
[
"Na",
"Sb",
"Se"
] |
mp-568823
|
mp-568823
|
YbAu3
|
# generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07578000
_cell_length_b 5.33798600
_cell_length_c 5.83009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu3
_chemical_formula_sum 'Yb2 Au6'
_cell_volume 157.96303874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.34372500 0.00000000 1
Yb Yb1 1 0.50000000 0.65627500 0.50000000 1
Au Au2 1 0.50000000 0.16311100 0.75233300 1
Au Au3 1 0.00000000 0.83688900 0.25233300 1
Au Au4 1 0.00000000 0.83688900 0.74766700 1
Au Au5 1 0.50000000 0.16311100 0.24766700 1
Au Au6 1 0.00000000 0.32995200 0.50000000 1
Au Au7 1 0.50000000 0.67004800 0.00000000 1
|
# generated using pymatgen
data_YbAu3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07578000
_cell_length_b 5.33798600
_cell_length_c 5.83009000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAu3
_chemical_formula_sum 'Yb2 Au6'
_cell_volume 157.96303874
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.65627500 0.00000000 1.0
Yb Yb1 1 0.50000000 0.34372500 0.50000000 1.0
Au Au2 1 0.50000000 0.83688900 0.75233300 1.0
Au Au3 1 0.00000000 0.16311100 0.25233300 1.0
Au Au4 1 0.00000000 0.16311100 0.74766700 1.0
Au Au5 1 0.50000000 0.83688900 0.24766700 1.0
Au Au6 1 0.00000000 0.67004800 0.50000000 1.0
Au Au7 1 0.50000000 0.32995200 0.00000000 1.0
|
[
[
-1.123490506855503e-16,
1.83479923785,
1.123490506855503e-16
],
[
2.53789,
3.5031867621500004,
2.9150450000000006
],
[
2.53789,
0.870684234446,
4.386169099970001
],
[
-2.7354334040055127e-16,
4.467301765554,
1.4711240999700002
],
[
-2.7354334040055127e-16,
4.467301765554,
4.35896590003
],
[
2.53789,
0.870684234446,
1.4439209000300002
],
[
-1.0784724408116573e-16,
1.761279156672,
2.915045
],
[
2.53789,
3.5767068433279996,
3.7441107261290725e-16
]
] |
[
[
5.07578,
0,
3.108018865088076e-16
],
[
-3.2685737343966915e-16,
5.337986,
3.2685737343966915e-16
],
[
0,
0,
5.83009
]
] |
[
70,
70,
79,
79,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.688342
| 0
| 0
| 59
| 59
|
[
"Yb",
"Au"
] |
mp-10928
|
mp-10928
|
BaC2(SN)2
|
# generated using pymatgen
data_BaC2(SN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.37497357
_cell_length_b 6.37497357
_cell_length_c 8.74295010
_cell_angle_alpha 88.30418807
_cell_angle_beta 88.30418807
_cell_angle_gamma 64.65295746
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaC2(SN)2
_chemical_formula_sum 'Ba2 C4 S4 N4'
_cell_volume 320.91324759
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89872700 0.10127300 0.25000000 1
Ba Ba1 1 0.10127300 0.89872700 0.75000000 1
C C2 1 0.51950000 0.23642500 0.60502900 1
C C3 1 0.23642500 0.51950000 0.10502900 1
C C4 1 0.48050000 0.76357500 0.39497100 1
C C5 1 0.76357500 0.48050000 0.89497100 1
S S6 1 0.74543300 0.65803200 0.32757700 1
S S7 1 0.34196800 0.25456700 0.17242300 1
S S8 1 0.25456700 0.34196800 0.67242300 1
S S9 1 0.65803200 0.74543300 0.82757700 1
N N10 1 0.71429600 0.15692200 0.55682200 1
N N11 1 0.15692200 0.71429600 0.05682200 1
N N12 1 0.84307800 0.28570400 0.94317800 1
N N13 1 0.28570400 0.84307800 0.44317800 1
|
# generated using pymatgen
data_BaC2(SN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.77389399
_cell_length_b 6.81794400
_cell_length_c 8.74295010
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.00696028
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaC2(SN)2
_chemical_formula_sum 'Ba4 C8 S8 N8'
_cell_volume 641.82649425
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60127300 0.25000000 1.0
Ba Ba1 1 0.50000000 0.39872700 0.75000000 1.0
Ba Ba2 1 0.00000000 0.10127300 0.25000000 1.0
Ba Ba3 1 0.00000000 0.89872700 0.75000000 1.0
C C4 1 0.62203750 0.85846250 0.60502900 1.0
C C5 1 0.62203750 0.14153750 0.10502900 1.0
C C6 1 0.37796250 0.14153750 0.39497100 1.0
C C7 1 0.37796250 0.85846250 0.89497100 1.0
C C8 1 0.12203750 0.35846250 0.60502900 1.0
C C9 1 0.12203750 0.64153750 0.10502900 1.0
C C10 1 0.87796250 0.64153750 0.39497100 1.0
C C11 1 0.87796250 0.35846250 0.89497100 1.0
S S12 1 0.29826750 0.95629950 0.32757700 1.0
S S13 1 0.70173250 0.95629950 0.17242300 1.0
S S14 1 0.70173250 0.04370050 0.67242300 1.0
S S15 1 0.29826750 0.04370050 0.82757700 1.0
S S16 1 0.79826750 0.45629950 0.32757700 1.0
S S17 1 0.20173250 0.45629950 0.17242300 1.0
S S18 1 0.20173250 0.54370050 0.67242300 1.0
S S19 1 0.79826750 0.54370050 0.82757700 1.0
N N20 1 0.56439100 0.72131300 0.55682200 1.0
N N21 1 0.56439100 0.27868700 0.05682200 1.0
N N22 1 0.43560900 0.72131300 0.94317800 1.0
N N23 1 0.43560900 0.27868700 0.44317800 1.0
N N24 1 0.06439100 0.22131300 0.55682200 1.0
N N25 1 0.06439100 0.77868700 0.05682200 1.0
N N26 1 0.93560900 0.22131300 0.94317800 1.0
N N27 1 0.93560900 0.77868700 0.44317800 1.0
|
[
[
6.0027938212628245,
0.5833580339203224,
6.7458683189694915
],
[
3.094124388867779,
5.176894293159183,
2.3743932689694915
],
[
6.174874477181203,
2.767801243161703,
3.687913638625945
],
[
5.142374045087029,
4.398384670649734,
8.059388688625944
],
[
2.9220437329494016,
2.9924510839178033,
5.432347949313038
],
[
3.954544165043576,
1.3618676564297727,
1.0608728993130392
],
[
2.8727102130022306,
1.466370154147649,
5.99150048932114
],
[
6.5429983186525735,
3.7904303592927806,
7.500236148617843
],
[
6.2242079971283735,
4.293882172931857,
3.1287610986178427
],
[
2.5539198914780292,
1.9698219677867246,
1.6200254393211406
],
[
6.150714209917921,
1.645727130855922,
4.08763434740717
],
[
4.117723321149722,
4.856342011409535,
8.45910939740717
],
[
4.979194888980882,
0.9039103156699702,
0.6611521905318128
],
[
2.9462040002126826,
4.114525196223583,
5.032627240531812
]
] |
[
[
6.372181496823977,
0,
0.18865574396949158
],
[
2.7247367133066267,
5.760252327079505,
0.18865574396949158
],
[
0,
0,
8.7429501
]
] |
[
56,
56,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.728551
| 3.909
| 0.022828
| 15
| 15
|
[
"Ba",
"C",
"N",
"S"
] |
mp-1221957
|
mp-1221957
|
MgIn
|
# generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35406983
_cell_length_b 3.35406983
_cell_length_c 5.13634476
_cell_angle_alpha 71.76185772
_cell_angle_beta 71.76185772
_cell_angle_gamma 63.29315191
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn
_chemical_formula_sum 'Mg1 In1'
_cell_volume 48.00356123
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_MgIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.71064401
_cell_length_b 3.51961400
_cell_length_c 5.13634476
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.56978612
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgIn
_chemical_formula_sum 'Mg2 In2'
_cell_volume 96.00712273
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.50000000 1.0
In In2 1 0.00000000 0.00000000 0.00000000 1.0
In In3 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.2134042732500783,
1.4669034507886423,
3.6178864030889026
],
[
0,
0,
0
]
] |
[
[
3.185574499873883,
0,
1.0497140230889026
],
[
1.241234046626274,
2.9338069015772845,
1.0497140230889026
],
[
0,
0,
5.13634476
]
] |
[
12,
49
] |
[
1,
1,
1
] | -0.059123
| 0
| 0.035687
| 12
| 12
|
[
"In",
"Mg"
] |
mp-1185995
|
mp-1185995
|
MnPd2Au
|
# generated using pymatgen
data_MnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.50042778
_cell_length_b 4.50042778
_cell_length_c 4.50042778
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPd2Au
_chemical_formula_sum 'Mn1 Pd2 Au1'
_cell_volume 64.45348313
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1
Pd Pd1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.75000000 0.75000000 0.75000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_MnPd2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36456600
_cell_length_b 6.36456600
_cell_length_c 6.36456600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnPd2Au
_chemical_formula_sum 'Mn4 Pd8 Au4'
_cell_volume 257.81393286
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.00000000 0.00000000 0.00000000 1.0
Mn Mn1 1 0.00000000 0.50000000 0.50000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Mn Mn3 1 0.50000000 0.50000000 0.00000000 1.0
Pd Pd4 1 0.75000000 0.25000000 0.75000000 1.0
Pd Pd5 1 0.75000000 0.25000000 0.25000000 1.0
Pd Pd6 1 0.75000000 0.75000000 0.25000000 1.0
Pd Pd7 1 0.75000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.25000000 0.25000000 0.25000000 1.0
Pd Pd9 1 0.25000000 0.25000000 0.75000000 1.0
Pd Pd10 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd11 1 0.25000000 0.75000000 0.25000000 1.0
Au Au12 1 0.00000000 0.50000000 0.00000000 1.0
Au Au13 1 0.00000000 0.00000000 0.50000000 1.0
Au Au14 1 0.50000000 0.50000000 0.50000000 1.0
Au Au15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
3.8974847853772037,
2.755937921311616,
6.75064167
],
[
1.2991615951257345,
0.9186459737705384,
2.2502138899999995
],
[
2.59832319025147,
1.8372919475410767,
4.500427779999999
]
] |
[
[
3.8974847853772046,
0,
2.2502138900000004
],
[
1.2991615951257336,
3.674583895082155,
2.250213890000001
],
[
0,
0,
4.500427779999999
]
] |
[
25,
46,
46,
79
] |
[
1,
1,
1
] | -0.196563
| 0
| 0
| 225
| 225
|
[
"Au",
"Mn",
"Pd"
] |
mp-1519060
|
mp-1519060
|
BaSrDySbO6
|
# generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98390628
_cell_length_b 5.98390628
_cell_length_c 5.98390628
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrDySbO6
_chemical_formula_sum 'Ba1 Sr1 Dy1 Sb1 O6'
_cell_volume 151.50932089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.75000000 1
Sr Sr1 1 0.25000000 0.25000000 0.25000000 1
Dy Dy2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.73707459 0.26292541 0.26292541 1
O O5 1 0.26292541 0.73707459 0.73707459 1
O O6 1 0.73707459 0.26292541 0.73707459 1
O O7 1 0.26292541 0.73707459 0.26292541 1
O O8 1 0.73707459 0.73707459 0.26292541 1
O O9 1 0.26292541 0.26292541 0.73707459 1
|
# generated using pymatgen
data_BaSrDySbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46252142
_cell_length_b 8.46252142
_cell_length_c 8.46252142
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSrDySbO6
_chemical_formula_sum 'Ba4 Sr4 Dy4 Sb4 O24'
_cell_volume 606.03728295
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.75000000 0.25000000 1.0
Ba Ba1 1 0.75000000 0.25000000 0.75000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.75000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.25000000 1.0
Sr Sr4 1 0.75000000 0.25000000 0.25000000 1.0
Sr Sr5 1 0.75000000 0.75000000 0.75000000 1.0
Sr Sr6 1 0.25000000 0.25000000 0.75000000 1.0
Sr Sr7 1 0.25000000 0.75000000 0.25000000 1.0
Dy Dy8 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy9 1 0.00000000 0.50000000 0.50000000 1.0
Dy Dy10 1 0.50000000 0.00000000 0.50000000 1.0
Dy Dy11 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.50000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.00000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.50000000 1.0
O O16 1 0.00000000 0.00000000 0.26292541 1.0
O O17 1 0.00000000 0.00000000 0.73707459 1.0
O O18 1 0.00000000 0.76292541 0.50000000 1.0
O O19 1 0.00000000 0.23707459 0.50000000 1.0
O O20 1 0.73707459 0.00000000 0.00000000 1.0
O O21 1 0.76292541 0.00000000 0.50000000 1.0
O O22 1 0.00000000 0.50000000 0.76292541 1.0
O O23 1 0.00000000 0.50000000 0.23707459 1.0
O O24 1 0.00000000 0.26292541 0.00000000 1.0
O O25 1 0.00000000 0.73707459 0.00000000 1.0
O O26 1 0.73707459 0.50000000 0.50000000 1.0
O O27 1 0.76292541 0.50000000 0.00000000 1.0
O O28 1 0.50000000 0.00000000 0.76292541 1.0
O O29 1 0.50000000 0.00000000 0.23707459 1.0
O O30 1 0.50000000 0.76292541 0.00000000 1.0
O O31 1 0.50000000 0.23707459 0.00000000 1.0
O O32 1 0.23707459 0.00000000 0.50000000 1.0
O O33 1 0.26292541 0.00000000 0.00000000 1.0
O O34 1 0.50000000 0.50000000 0.26292541 1.0
O O35 1 0.50000000 0.50000000 0.73707459 1.0
O O36 1 0.50000000 0.26292541 0.50000000 1.0
O O37 1 0.50000000 0.73707459 0.50000000 1.0
O O38 1 0.23707459 0.50000000 0.00000000 1.0
O O39 1 0.26292541 0.50000000 0.50000000 1.0
|
[
[
1.7274049507817462,
1.2214597545529875,
2.991953140000001
],
[
5.182214852345238,
3.664379263658961,
8.97585942
],
[
0,
0,
0
],
[
3.4548099015634923,
2.442919509105974,
5.983906280000001
],
[
2.635762260622386,
3.6012277911545745,
4.565274152070576
],
[
4.273857542504597,
1.2846112270573742,
7.402538407929426
],
[
4.273857542504597,
1.2846112270573742,
4.565274152070576
],
[
2.635762260622386,
3.6012277911545745,
7.402538407929425
],
[
5.092905183445701,
3.6012277911545754,
5.983906280000001
],
[
1.816714619681282,
1.2846112270573746,
5.983906280000001
]
] |
[
[
5.182214852345238,
0,
2.9919531400000006
],
[
1.7274049507817462,
4.885839018211948,
2.9919531400000006
],
[
0,
0,
5.98390628
]
] |
[
56,
38,
66,
51,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.074402
| 3.471
| 0.028287
| 216
| 216
|
[
"Ba",
"Dy",
"O",
"Sb",
"Sr"
] |
mp-768828
|
mp-768828
|
Li3Cr3CuO8
|
# generated using pymatgen
data_Li3Cr3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.89891237
_cell_length_b 5.89891237
_cell_length_c 5.89891252
_cell_angle_alpha 59.81110399
_cell_angle_beta 59.81110399
_cell_angle_gamma 59.81110382
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr3CuO8
_chemical_formula_sum 'Li3 Cr3 Cu1 O8'
_cell_volume 144.52223630
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.00000000 0.50000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Cr Cr3 1 0.50000000 0.00000000 0.50000000 1
Cr Cr4 1 0.50000000 0.50000000 0.00000000 1
Cr Cr5 1 0.00000000 0.50000000 0.50000000 1
Cu Cu6 1 0.00000000 0.00000000 0.00000000 1
O O7 1 0.25792900 0.25792900 0.25792900 1
O O8 1 0.76498400 0.25333100 0.76498400 1
O O9 1 0.76498400 0.76498400 0.25333100 1
O O10 1 0.74207100 0.74207100 0.74207100 1
O O11 1 0.25333100 0.76498400 0.76498400 1
O O12 1 0.23501600 0.74666900 0.23501600 1
O O13 1 0.23501600 0.23501600 0.74666900 1
O O14 1 0.74666900 0.23501600 0.23501600 1
|
# generated using pymatgen
data_Li3Cr3CuO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88206204
_cell_length_b 5.88206204
_cell_length_c 14.46991871
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Cr3CuO8
_chemical_formula_sum 'Li9 Cr9 Cu3 O24'
_cell_volume 433.56670603
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.16666667 0.83333333 0.83333333 1.0
Li Li1 1 0.16666667 0.33333333 0.83333333 1.0
Li Li2 1 0.66666667 0.83333333 0.83333333 1.0
Li Li3 1 0.83333333 0.16666667 0.16666667 1.0
Li Li4 1 0.83333333 0.66666667 0.16666667 1.0
Li Li5 1 0.33333333 0.16666667 0.16666667 1.0
Li Li6 1 0.50000000 0.50000000 0.50000000 1.0
Li Li7 1 0.50000000 0.00000000 0.50000000 1.0
Li Li8 1 0.00000000 0.50000000 0.50000000 1.0
Cr Cr9 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr10 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr11 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr12 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr13 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr14 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr15 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr16 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr17 1 0.33333333 0.16666667 0.66666667 1.0
Cu Cu18 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu19 1 0.66666667 0.33333333 0.33333333 1.0
Cu Cu20 1 0.33333333 0.66666667 0.66666667 1.0
O O21 1 0.33333333 0.66666667 0.92459567 1.0
O O22 1 0.83721767 0.16278233 0.92776633 1.0
O O23 1 0.83721767 0.67443533 0.92776633 1.0
O O24 1 0.00000000 0.00000000 0.74207100 1.0
O O25 1 0.32556467 0.16278233 0.92776633 1.0
O O26 1 0.49611567 0.50388433 0.73890033 1.0
O O27 1 0.49611567 0.99223133 0.73890033 1.0
O O28 1 0.00776867 0.50388433 0.73890033 1.0
O O29 1 0.00000000 0.00000000 0.25792900 1.0
O O30 1 0.50388433 0.49611567 0.26109967 1.0
O O31 1 0.50388433 0.00776867 0.26109967 1.0
O O32 1 0.66666667 0.33333333 0.07540433 1.0
O O33 1 0.99223133 0.49611567 0.26109967 1.0
O O34 1 0.16278233 0.83721767 0.07223367 1.0
O O35 1 0.16278233 0.32556467 0.07223367 1.0
O O36 1 0.67443533 0.83721767 0.07223367 1.0
O O37 1 0.66666667 0.33333333 0.59126233 1.0
O O38 1 0.17055100 0.82944900 0.59443300 1.0
O O39 1 0.17055100 0.34110200 0.59443300 1.0
O O40 1 0.33333333 0.66666667 0.40873767 1.0
O O41 1 0.65889800 0.82944900 0.59443300 1.0
O O42 1 0.82944900 0.17055100 0.40556700 1.0
O O43 1 0.82944900 0.65889800 0.40556700 1.0
O O44 1 0.34110200 0.17055100 0.40556700 1.0
|
[
[
2.5494281425674936,
5.1354536691214886e-17,
4.415771281574067
],
[
0,
0,
2.94945626
],
[
0.8530352951641715,
2.402480934225975,
4.415771281574067
],
[
0.8530352951641715,
2.402480934225975,
1.466315021574067
],
[
3.402463437731665,
2.4024809342259754,
2.9326300431481345
],
[
2.5494281425674936,
5.1354536691214886e-17,
1.4663150215740672
],
[
0,
0,
0
],
[
1.7551879840613813,
1.239339009767943,
2.8472313666850697
],
[
2.5968150660412688,
3.675718949975847,
4.264641404384912
],
[
5.20566018089944,
3.675718949975847,
5.765130363851785
],
[
5.049738891401949,
3.565622858684007,
8.916941239611198
],
[
4.332744045146172,
1.2172457950968008,
4.264641404384912
],
[
4.2081118094220615,
1.1292429184761035,
7.499531201911356
],
[
1.59926669456389,
1.1292429184761037,
5.999042242444483
],
[
2.472182830317158,
3.5877160733551494,
7.499531201911355
]
] |
[
[
5.098856285134987,
0,
2.9326300431481345
],
[
1.7060705903283433,
4.804961868451951,
2.9326300431481345
],
[
0,
0,
5.89891252
]
] |
[
3,
3,
3,
24,
24,
24,
29,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.054959
| 0
| 0.053885
| 166
| 166
|
[
"Cr",
"Cu",
"Li",
"O"
] |
mp-1216623
|
mp-1216623
|
TlSbWO6
|
# generated using pymatgen
data_TlSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38258940
_cell_length_b 7.38258940
_cell_length_c 7.38258940
_cell_angle_alpha 120.62971298
_cell_angle_beta 119.68163962
_cell_angle_gamma 89.73254177
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbWO6
_chemical_formula_sum 'Tl2 Sb2 W2 O12'
_cell_volume 283.82165189
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.70871000 0.90215100 0.30655900 1
Tl Tl1 1 0.40440800 0.09784900 0.80655900 1
Sb Sb2 1 0.00095300 0.00000000 0.00095300 1
Sb Sb3 1 0.00095300 0.50000000 0.50095300 1
W W4 1 0.50149400 0.49813800 0.50335600 1
W W5 1 0.00521800 0.50186200 0.00335600 1
O O6 1 0.69236800 0.44190700 0.75046100 1
O O7 1 0.07244100 0.82512600 0.74731500 1
O O8 1 0.06347300 0.43276800 0.75239600 1
O O9 1 0.68022000 0.81193200 0.74596700 1
O O10 1 0.06347300 0.81107800 0.13070600 1
O O11 1 0.68022000 0.43425300 0.36828800 1
O O12 1 0.30855400 0.55809300 0.25046100 1
O O13 1 0.92218900 0.17487400 0.24731500 1
O O14 1 0.93403500 0.56574700 0.24596700 1
O O15 1 0.31962800 0.18892200 0.25239600 1
O O16 1 0.93403500 0.18806800 0.86828800 1
O O17 1 0.31962800 0.56723200 0.63070600 1
|
# generated using pymatgen
data_TlSbWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.31221000
_cell_length_b 7.41808600
_cell_length_c 10.46489800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbWO6
_chemical_formula_sum 'Tl4 Sb4 W4 O24'
_cell_volume 567.64330324
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.44344100 0.84784900 1.0
Tl Tl1 1 0.75000000 0.44344100 0.15215100 1.0
Tl Tl2 1 0.75000000 0.94344100 0.34784900 1.0
Tl Tl3 1 0.25000000 0.94344100 0.65215100 1.0
Sb Sb4 1 0.00000000 0.99904700 0.00000000 1.0
Sb Sb5 1 0.50000000 0.99904700 0.00000000 1.0
Sb Sb6 1 0.50000000 0.49904700 0.50000000 1.0
Sb Sb7 1 0.00000000 0.49904700 0.50000000 1.0
W W8 1 0.75000000 0.74664400 0.75186200 1.0
W W9 1 0.25000000 0.74664400 0.24813800 1.0
W W10 1 0.25000000 0.24664400 0.25186200 1.0
W W11 1 0.75000000 0.24664400 0.74813800 1.0
O O12 1 0.75000000 0.49953900 0.80809300 1.0
O O13 1 0.75000000 0.50268500 0.42487400 1.0
O O14 1 0.43915450 0.80844950 0.12807750 1.0
O O15 1 0.06116050 0.19287250 0.12690750 1.0
O O16 1 0.06084550 0.80844950 0.12807750 1.0
O O17 1 0.43883950 0.19287250 0.12690750 1.0
O O18 1 0.25000000 0.49953900 0.19190700 1.0
O O19 1 0.25000000 0.50268500 0.57512600 1.0
O O20 1 0.56116050 0.19287250 0.87309250 1.0
O O21 1 0.93915450 0.80844950 0.87192250 1.0
O O22 1 0.93883950 0.19287250 0.87309250 1.0
O O23 1 0.56084550 0.80844950 0.87192250 1.0
O O24 1 0.25000000 0.99953900 0.30809300 1.0
O O25 1 0.25000000 0.00268500 0.92487400 1.0
O O26 1 0.93915450 0.30844950 0.62807750 1.0
O O27 1 0.56116050 0.69287250 0.62690750 1.0
O O28 1 0.56084550 0.30844950 0.62807750 1.0
O O29 1 0.93883950 0.69287250 0.62690750 1.0
O O30 1 0.75000000 0.99953900 0.69190700 1.0
O O31 1 0.75000000 0.00268500 0.07512600 1.0
O O32 1 0.06116050 0.69287250 0.37309250 1.0
O O33 1 0.43915450 0.30844950 0.37192250 1.0
O O34 1 0.43883950 0.69287250 0.37309250 1.0
O O35 1 0.06084550 0.30844950 0.37192250 1.0
|
[
[
3.4138481325395844,
2.4474177018783125,
5.085163571991758
],
[
5.303517751105254,
4.28900862371214,
9.15281253047164
],
[
0.0020246411917090694,
0.005767415753125635,
7.379037686807276
],
[
3.178302255609712,
0.005767415753125595,
9.189663070328479
],
[
6.351812371984529,
0.03157856810053491,
7.313848618884307
],
[
1.0772486150186185,
3.0349678863567537,
9.184127835681844
],
[
6.639036844712757,
1.8673234000943635,
6.80998698548878
],
[
4.024564329820561,
5.580952115382136,
11.396408118590015
],
[
2.6551810577827237,
1.9343416184050792,
9.208950288152614
],
[
7.919243974852086,
5.652642364082585,
9.15853250490728
],
[
6.604501117997781,
1.9343416184050792,
11.460245677515207
],
[
3.9659154522876334,
5.652642364082584,
6.904952106310682
],
[
1.839969497331881,
4.190109244659066,
7.846129767800173
],
[
4.4410747064756695,
0.43840227132442233,
3.2831581424799117
],
[
5.816112144777466,
4.116591336402014,
5.465348220431967
],
[
0.5619450193807183,
0.3841353069400805,
5.498413759115331
],
[
1.8627836222130119,
4.116591336402014,
3.211767821835371
],
[
4.511265079595776,
0.38413530694008086,
7.7497091484779235
]
] |
[
[
6.352555228836008,
0,
3.6212507670424063
],
[
2.1244923312791903,
6.051852836438232,
3.655712766263617
],
[
0,
0,
7.382589400239455
]
] |
[
81,
81,
51,
51,
74,
74,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.933436
| 2.7695
| 0
| 46
| 46
|
[
"O",
"Sb",
"Tl",
"W"
] |
mp-997031
|
mp-997031
|
MgCuO2
|
# generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15623387
_cell_length_b 5.15623387
_cell_length_c 3.06510900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 107.40935894
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuO2
_chemical_formula_sum 'Mg2 Cu2 O4'
_cell_volume 77.75828389
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1
Mg Mg1 1 0.50000000 0.50000000 0.00000000 1
Cu Cu2 1 0.50000000 0.00000000 0.50000000 1
Cu Cu3 1 0.00000000 0.50000000 0.50000000 1
O O4 1 0.75000000 0.25000000 0.09630700 1
O O5 1 0.25000000 0.75000000 0.90369300 1
O O6 1 0.75000000 0.75000000 0.50000000 1
O O7 1 0.25000000 0.25000000 0.50000000 1
|
# generated using pymatgen
data_MgCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10443800
_cell_length_b 8.31160800
_cell_length_c 3.06510900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCuO2
_chemical_formula_sum 'Mg4 Cu4 O8'
_cell_volume 155.51656785
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.00000000 0.00000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.00000000 1.0
Mg Mg3 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu4 1 0.25000000 0.75000000 0.50000000 1.0
Cu Cu5 1 0.25000000 0.25000000 0.50000000 1.0
Cu Cu6 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu7 1 0.75000000 0.75000000 0.50000000 1.0
O O8 1 0.50000000 0.75000000 0.09630700 1.0
O O9 1 0.50000000 0.25000000 0.90369300 1.0
O O10 1 0.75000000 0.00000000 0.50000000 1.0
O O11 1 0.25000000 0.00000000 0.50000000 1.0
O O12 1 0.00000000 0.25000000 0.09630700 1.0
O O13 1 0.00000000 0.75000000 0.90369300 1.0
O O14 1 0.25000000 0.50000000 0.50000000 1.0
O O15 1 0.75000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.50632608628319e-16,
2.46001718590528,
1.8067529641117692
],
[
1.5325545,
0,
2.578116935
],
[
1.5325544999999998,
2.46001718590528,
4.38486989911177
],
[
2.769917547537,
1.23000859295264,
3.4814934170558844
],
[
0.2951914524629999,
3.6900257788579203,
0.13201251116765408
],
[
1.5325544999999998,
3.6900257788579203,
2.7101294461676537
],
[
1.5325545,
1.23000859295264,
0.9033764820558847
]
] |
[
[
3.065109,
0,
1.8768379629438724e-16
],
[
-3.0126521725663807e-16,
4.92003437181056,
-1.5427279417764612
],
[
0,
0,
5.15623387
]
] |
[
12,
12,
29,
29,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.955425
| 0
| 0.042655
| 67
| 67
|
[
"Mg",
"Cu",
"O"
] |
mp-1025151
|
mp-1025151
|
Cr2NiSe4
|
# generated using pymatgen
data_Cr2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58649620
_cell_length_b 6.58649620
_cell_length_c 6.29379294
_cell_angle_alpha 63.66973875
_cell_angle_beta 63.66973875
_cell_angle_gamma 31.78326067
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiSe4
_chemical_formula_sum 'Cr2 Ni1 Se4'
_cell_volume 127.60482550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.74003700 0.74003700 0.28097800 1
Cr Cr1 1 0.25996300 0.25996300 0.71902200 1
Ni Ni2 1 0.00000000 0.00000000 0.00000000 1
Se Se3 1 0.88362800 0.88362800 0.44834500 1
Se Se4 1 0.11637200 0.11637200 0.55165500 1
Se Se5 1 0.63213000 0.63213000 0.02520900 1
Se Se6 1 0.36787000 0.36787000 0.97479100 1
|
# generated using pymatgen
data_Cr2NiSe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.66953800
_cell_length_b 3.60701200
_cell_length_c 6.29379294
_cell_angle_alpha 90.00000000
_cell_angle_beta 117.46262624
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cr2NiSe4
_chemical_formula_sum 'Cr4 Ni2 Se8'
_cell_volume 255.20965108
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr Cr0 1 0.24003700 0.50000000 0.71902200 1.0
Cr Cr1 1 0.25996300 0.00000000 0.28097800 1.0
Cr Cr2 1 0.74003700 0.00000000 0.71902200 1.0
Cr Cr3 1 0.75996300 0.50000000 0.28097800 1.0
Ni Ni4 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni5 1 0.50000000 0.50000000 0.00000000 1.0
Se Se6 1 0.38362800 0.50000000 0.55165500 1.0
Se Se7 1 0.11637200 0.00000000 0.44834500 1.0
Se Se8 1 0.13213000 0.50000000 0.97479100 1.0
Se Se9 1 0.36787000 0.00000000 0.02520900 1.0
Se Se10 1 0.88362800 0.00000000 0.55165500 1.0
Se Se11 1 0.61637200 0.50000000 0.44834500 1.0
Se Se12 1 0.63213000 0.00000000 0.97479100 1.0
Se Se13 1 0.86787000 0.50000000 0.02520900 1.0
|
[
[
0.6785420299721738,
1.5691376566138728,
2.3833616392607513
],
[
1.9958536852099562,
4.015419342915887,
0.4238891568240737
],
[
0,
0,
0
],
[
0.04738557020122738,
2.5038082079541693,
0.16644061131590154
],
[
2.6270101449809022,
3.08074879157559,
2.640810184768922
],
[
1.2561635657452477,
0.14078109740114486,
4.412242606927384
],
[
1.4182321494368826,
5.443775902128613,
-1.6049918108425587
]
] |
[
[
3.469156758899382,
0,
-0.9876674318738311
],
[
-0.794761043717252,
5.58455699952976,
-2.7915779720413445
],
[
0,
0,
6.5864962
]
] |
[
24,
24,
28,
34,
34,
34,
34
] |
[
1,
1,
1
] | -0.697995
| 0
| 0.031185
| 12
| 12
|
[
"Cr",
"Ni",
"Se"
] |
mp-19098
|
mp-19098
|
Ba2CaWO6
|
# generated using pymatgen
data_Ba2CaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04663723
_cell_length_b 6.02740740
_cell_length_c 6.02740760
_cell_angle_alpha 59.90927099
_cell_angle_beta 59.82072981
_cell_angle_gamma 59.82073993
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaWO6
_chemical_formula_sum 'Ba2 Ca1 W1 O6'
_cell_volume 154.80353803
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25151500 0.75026400 0.75026400 1
Ba Ba1 1 0.74848400 0.24973700 0.24973600 1
Ca Ca2 1 0.49999900 0.99999900 0.00000100 1
W W3 1 0.00000000 0.49999900 0.50000100 1
O O4 1 0.74977400 0.75210700 0.29193100 1
O O5 1 0.25022600 0.70806900 0.24789300 1
O O6 1 0.25022600 0.24789400 0.70806900 1
O O7 1 0.74977300 0.29193000 0.75210700 1
O O8 1 0.18596000 0.27128200 0.27128300 1
O O9 1 0.81404100 0.72871700 0.72871900 1
|
# generated using pymatgen
data_Ba2CaWO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.42901318
_cell_length_b 6.01913981
_cell_length_c 6.04663723
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.34543811
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CaWO6
_chemical_formula_sum 'Ba4 Ca2 W2 O12'
_cell_volume 309.60707626
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24973600 0.00000000 0.74795600 1.0
Ba Ba1 1 0.75026400 0.00000000 0.25204400 1.0
Ba Ba2 1 0.74973600 0.50000000 0.74795600 1.0
Ba Ba3 1 0.25026400 0.50000000 0.25204400 1.0
Ca Ca4 1 0.50000000 0.50000000 0.00000000 1.0
Ca Ca5 1 0.00000000 0.00000000 0.00000000 1.0
W W6 1 0.00000000 0.50000000 0.50000000 1.0
W W7 1 0.50000000 0.00000000 0.50000000 1.0
O O8 1 0.47798100 0.23008800 0.70618700 1.0
O O9 1 0.52201900 0.23008800 0.29381300 1.0
O O10 1 0.52201900 0.76991200 0.29381300 1.0
O O11 1 0.47798100 0.76991200 0.70618700 1.0
O O12 1 0.22871750 0.50000000 0.77147400 1.0
O O13 1 0.77128250 0.50000000 0.22852600 1.0
O O14 1 0.97798100 0.73008800 0.70618700 1.0
O O15 1 0.02201900 0.73008800 0.29381300 1.0
O O16 1 0.02201900 0.26991200 0.29381300 1.0
O O17 1 0.97798100 0.26991200 0.70618700 1.0
O O18 1 0.72871750 0.00000000 0.77147400 1.0
O O19 1 0.27128250 0.00000000 0.22852600 1.0
|
[
[
4.353301603955546,
1.2386562879719223,
4.500869009619993
],
[
2.613567227370446,
3.686119766401114,
7.519699924585335
],
[
6.090980279566214,
2.4623855647960284,
7.513005435117785
],
[
2.6075493473359024,
9.714134303782308e-17,
7.5301255371881775
],
[
5.235741363995039,
3.692472733864223,
5.743307347051743
],
[
4.130992060633476,
1.2323082452897929,
7.660293794422596
],
[
1.7311292190871959,
1.2323082452897929,
6.277258547465418
],
[
2.835866340474266,
3.6924678090832432,
4.360281183714163
],
[
1.740521824582149,
0.9158122708834804,
3.0072090691573203
],
[
5.22634008003808,
4.008973633051514,
9.013347774787901
]
] |
[
[
5.215109124890054,
0,
3.005441885260128
],
[
1.7517562430830569,
4.924780979154016,
2.987719431222747
],
[
0,
0,
6.0274076
]
] |
[
56,
56,
20,
74,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.032738
| 3.2912
| 0
| 12
| 12
|
[
"Ba",
"Ca",
"O",
"W"
] |
mp-23861
|
mp-23861
|
BaHCl
|
# generated using pymatgen
data_BaHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43532000
_cell_length_b 4.43532000
_cell_length_c 7.31473900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHCl
_chemical_formula_sum 'Ba2 H2 Cl2'
_cell_volume 143.89601011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79214200 1
Ba Ba1 1 0.50000000 0.00000000 0.20785800 1
H H2 1 0.50000000 0.50000000 0.00000000 1
H H3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.50000000 0.00000000 0.65301600 1
Cl Cl5 1 0.00000000 0.50000000 0.34698400 1
|
# generated using pymatgen
data_BaHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43532000
_cell_length_b 4.43532000
_cell_length_c 7.31473900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaHCl
_chemical_formula_sum 'Ba2 H2 Cl2'
_cell_volume 143.89601011
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.79214200 1.0
Ba Ba1 1 0.50000000 0.00000000 0.20785800 1.0
H H2 1 0.50000000 0.50000000 0.00000000 1.0
H H3 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl4 1 0.50000000 0.00000000 0.65301600 1.0
Cl Cl5 1 0.00000000 0.50000000 0.34698400 1.0
|
[
[
-1.3579251102985596e-16,
2.21766,
5.794311980938001
],
[
2.21766,
0,
1.5204270190620002
],
[
2.21766,
2.21766,
2.7158502205971193e-16
],
[
0,
0,
0
],
[
2.21766,
0,
4.776641602824001
],
[
-1.3579251102985596e-16,
2.21766,
2.538097397176
]
] |
[
[
4.43532,
0,
2.7158502205971193e-16
],
[
-2.7158502205971193e-16,
4.43532,
2.7158502205971193e-16
],
[
0,
0,
7.314739
]
] |
[
56,
56,
1,
1,
17,
17
] |
[
1,
1,
1
] | -1.835292
| 3.6646
| 0
| 129
| 129
|
[
"Ba",
"Cl",
"H"
] |
mp-1100995
|
mp-1100995
|
TlCu7S4
|
# generated using pymatgen
data_TlCu7S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83898500
_cell_length_b 7.42789114
_cell_length_c 7.44708377
_cell_angle_alpha 86.28540807
_cell_angle_beta 104.81694300
_cell_angle_gamma 104.78437681
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu7S4
_chemical_formula_sum 'Tl1 Cu7 S4'
_cell_volume 198.49964981
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24784900 0.50657900 0.50010600 1
Cu Cu1 1 0.61745900 0.83901700 0.88461600 1
Cu Cu2 1 0.90589700 0.15734000 0.11240300 1
Cu Cu3 1 0.23576000 0.88021300 0.15508900 1
Cu Cu4 1 0.20032000 0.10821300 0.85242400 1
Cu Cu5 1 0.57308600 0.43179200 0.02348200 1
Cu Cu6 1 0.84935700 0.93711300 0.40735200 1
Cu Cu7 1 0.50889400 0.06724500 0.60229700 1
S S8 1 0.79665400 0.30624000 0.82675500 1
S S9 1 0.66077200 0.69778000 0.16442100 1
S S10 1 0.02230100 0.82441900 0.69527000 1
S S11 1 0.50765000 0.16805000 0.30378500 1
|
# generated using pymatgen
data_TlCu7S4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.83898500
_cell_length_b 7.42789114
_cell_length_c 7.44708377
_cell_angle_alpha 86.28540807
_cell_angle_beta 104.81694300
_cell_angle_gamma 104.78437681
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCu7S4
_chemical_formula_sum 'Tl1 Cu7 S4'
_cell_volume 198.49964961
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.24784900 0.50657900 0.50010600 1.0
Cu Cu1 1 0.61745900 0.83901700 0.88461600 1.0
Cu Cu2 1 0.90589700 0.15734000 0.11240300 1.0
Cu Cu3 1 0.23576000 0.88021300 0.15508900 1.0
Cu Cu4 1 0.20032000 0.10821300 0.85242400 1.0
Cu Cu5 1 0.57308600 0.43179200 0.02348200 1.0
Cu Cu6 1 0.84935700 0.93711300 0.40735200 1.0
Cu Cu7 1 0.50889400 0.06724500 0.60229700 1.0
S S8 1 0.79665400 0.30624000 0.82675500 1.0
S S9 1 0.66077200 0.69778000 0.16442100 1.0
S S10 1 0.02230100 0.82441900 0.69527000 1.0
S S11 1 0.50765000 0.16805000 0.30378500 1.0
|
[
[
1.8244695396873427,
3.543737327302817,
4.203525607193302
],
[
2.586734665461642,
1.156175894745439,
1.5429339813620877
],
[
4.9069850620315885,
6.0519631232253825,
7.904884059543169
],
[
1.0945963474077791,
0.8603072492367014,
6.581225069931649
],
[
2.3784233849762733,
6.404792013115366,
1.7248267160348014
],
[
3.1686432361034145,
4.0808556978160215,
8.108275375427915
],
[
3.267539126197674,
0.4516528670285463,
5.277618405435711
],
[
3.5987526654616184,
6.699023168305238,
3.910200845736684
],
[
4.2285603843727815,
4.982567033404743,
2.406140905524532
],
[
3.006422270045308,
2.1705365095070075,
7.016776030810678
],
[
0.4046701659786939,
1.2610183670033417,
2.3757381111966565
],
[
3.4093235677892357,
5.97504417008919,
6.083513359954497
]
] |
[
[
3.711330334380278,
0,
0.9817499576438876
],
[
1.833363451578926,
7.181975082744384,
0.4812267167810906
],
[
0,
0,
7.44708377
]
] |
[
81,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.321328
| 0.661
| 0.021175
| 1
| 1
|
[
"Cu",
"S",
"Tl"
] |
mp-1096845
|
mp-1096845
|
BaAgO2
|
# generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30019642
_cell_length_b 6.30019642
_cell_length_c 3.91737563
_cell_angle_alpha 89.49604700
_cell_angle_beta 89.49604700
_cell_angle_gamma 105.29212842
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgO2
_chemical_formula_sum 'Ba2 Ag2 O4'
_cell_volume 149.96923049
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ba Ba1 1 0.50000000 0.00000000 0.00000000 1
Ag Ag2 1 0.00000000 0.00000000 0.50000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
O O4 1 0.29351900 0.70648100 0.50000000 1
O O5 1 0.70648100 0.29351900 0.50000000 1
O O6 1 0.75189600 0.75189600 0.27315000 1
O O7 1 0.24810400 0.24810400 0.72685000 1
|
# generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.64512400
_cell_length_b 10.01608600
_cell_length_c 3.91737563
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.83061391
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAgO2
_chemical_formula_sum 'Ba4 Ag4 O8'
_cell_volume 299.93846068
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.75000000 0.25000000 0.00000000 1.0
Ba Ba1 1 0.75000000 0.75000000 0.00000000 1.0
Ba Ba2 1 0.25000000 0.75000000 0.00000000 1.0
Ba Ba3 1 0.25000000 0.25000000 0.00000000 1.0
Ag Ag4 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag5 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag6 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag7 1 0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.50000000 0.20648100 0.50000000 1.0
O O9 1 0.50000000 0.79351900 0.50000000 1.0
O O10 1 0.24810400 0.00000000 0.27315000 1.0
O O11 1 0.75189600 0.00000000 0.72685000 1.0
O O12 1 0.00000000 0.70648100 0.50000000 1.0
O O13 1 0.00000000 0.29351900 0.50000000 1.0
O O14 1 0.74810400 0.50000000 0.27315000 1.0
O O15 1 0.25189600 0.50000000 0.72685000 1.0
|
[
[
3.882208578020784,
3.0383630056629998,
5.434932464887649
],
[
3.9172241004872848,
0,
3.1156428319077127
],
[
1.9586120502436424,
0,
-0.017227689046143534
],
[
1.9235965277771419,
3.0383630056629998,
2.302061943933793
],
[
1.9091364475883308,
4.293091469207604,
0.6580987153524134
],
[
1.938056607965953,
1.783634542118396,
3.9460251725151725
],
[
2.7945782748782393,
4.569065981011974,
3.462685304191785
],
[
1.0526147806760446,
1.5076600303140257,
1.1414385836758003
]
] |
[
[
3.9172241004872848,
0,
-0.03445537809228707
],
[
-0.07003104493300111,
6.0767260113259995,
-1.6616171540401268
],
[
0,
0,
6.30019642
]
] |
[
56,
56,
47,
47,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.718804
| 0.7941
| 0.03441
| 12
| 12
|
[
"Ag",
"Ba",
"O"
] |
mp-989601
|
mp-989601
|
LaWN3
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.04746576
_cell_length_b 4.04746576
_cell_length_c 4.04746648
_cell_angle_alpha 89.57171754
_cell_angle_beta 89.57171754
_cell_angle_gamma 89.57172064
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La1 W1 N3'
_cell_volume 66.29998166
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.04541800 0.04541800 0.04541800 1
W W1 1 0.55081400 0.55081400 0.55081400 1
N N2 1 0.59593000 0.08691800 0.59593000 1
N N3 1 0.08691800 0.59593000 0.59593000 1
N N4 1 0.59593000 0.59593000 0.08691800 1
|
# generated using pymatgen
data_LaWN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70254817
_cell_length_b 5.70254817
_cell_length_c 7.06262418
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaWN3
_chemical_formula_sum 'La3 W3 N9'
_cell_volume 198.89994067
_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
La La0 1 0.33333333 0.66666667 0.71208467 1.0
La La1 1 0.00000000 0.00000000 0.04541800 1.0
La La2 1 0.66666667 0.33333333 0.37875133 1.0
W W3 1 0.33333333 0.66666667 0.21748067 1.0
W W4 1 0.00000000 0.00000000 0.55081400 1.0
W W5 1 0.66666667 0.33333333 0.88414733 1.0
N N6 1 0.50300400 0.49699600 0.09292600 1.0
N N7 1 0.99399200 0.49699600 0.09292600 1.0
N N8 1 0.50300400 0.00600800 0.09292600 1.0
N N9 1 0.16967067 0.83032933 0.42625933 1.0
N N10 1 0.66065867 0.83032933 0.42625933 1.0
N N11 1 0.16967067 0.33934133 0.42625933 1.0
N N12 1 0.83633733 0.16366267 0.75959267 1.0
N N13 1 0.32732533 0.16366267 0.75959267 1.0
N N14 1 0.83633733 0.67267467 0.75959267 1.0
|
[
[
3.8921949262555118,
3.863423681746403,
3.921399026086108
],
[
1.8315026578596796,
1.8179641245162166,
1.8452448746482903
],
[
3.707698601891106,
1.635368786634641,
1.6753092635369293
],
[
1.662832511734858,
3.695463168356798,
1.6753092635369293
],
[
1.6475475169781797,
1.635368786634641,
3.7201184808290586
]
] |
[
[
4.047352685030857,
0,
0.03025427814202864
],
[
0.03002875129992629,
4.047241286496501,
0.030254278142028634
],
[
0,
0,
4.04746648
]
] |
[
57,
74,
7,
7,
7
] |
[
1,
1,
1
] | -1.199047
| 0.8029
| 0.023329
| 160
| 160
|
[
"La",
"N",
"W"
] |
mp-861617
|
mp-861617
|
LaHgAu2
|
# generated using pymatgen
data_LaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.13390919
_cell_length_b 5.13390919
_cell_length_c 5.13390919
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHgAu2
_chemical_formula_sum 'La1 Hg1 Au2'
_cell_volume 95.68184670
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1
Hg Hg1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_LaHgAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26044400
_cell_length_b 7.26044400
_cell_length_c 7.26044400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaHgAu2
_chemical_formula_sum 'La4 Hg4 Au8'
_cell_volume 382.72738753
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.00000000 0.50000000 0.50000000 1.0
La La2 1 0.50000000 0.00000000 0.50000000 1.0
La La3 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg4 1 0.00000000 0.50000000 0.00000000 1.0
Hg Hg5 1 0.00000000 0.00000000 0.50000000 1.0
Hg Hg6 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.9640638528415937,
2.0959096502142156,
5.13390919
],
[
4.44609577926239,
3.1438644753213234,
7.700863785
],
[
1.4820319264207968,
1.0479548251071078,
2.566954594999999
]
] |
[
[
4.44609577926239,
0,
2.5669545950000003
],
[
1.4820319264207968,
4.191819300428431,
2.5669545950000003
],
[
0,
0,
5.13390919
]
] |
[
57,
80,
79,
79
] |
[
1,
1,
1
] | -0.623589
| 0
| 0
| 225
| 225
|
[
"La",
"Hg",
"Au"
] |
mp-1227986
|
mp-1227986
|
BaAl2(SiO4)2
|
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41872431
_cell_length_b 5.41872431
_cell_length_c 7.91866000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000381
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 201.36149329
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.33333300 0.66666700 0.70298900 1
Al Al2 1 0.66666700 0.33333300 0.29701100 1
Si Si3 1 0.66666700 0.33333300 0.71660900 1
Si Si4 1 0.33333300 0.66666700 0.28339100 1
O O5 1 0.99068500 0.49534300 0.79515100 1
O O6 1 0.50465700 0.49534300 0.79515100 1
O O7 1 0.50465700 0.00931500 0.79515100 1
O O8 1 0.00931500 0.50465700 0.20484900 1
O O9 1 0.49534300 0.50465700 0.20484900 1
O O10 1 0.49534300 0.99068500 0.20484900 1
O O11 1 0.33333300 0.66666700 0.48607500 1
O O12 1 0.66666700 0.33333300 0.51392500 1
|
# generated using pymatgen
data_BaAl2(SiO4)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.41872431
_cell_length_b 5.41872431
_cell_length_c 7.91866000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaAl2(SiO4)2
_chemical_formula_sum 'Ba1 Al2 Si2 O8'
_cell_volume 201.36150089
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.33333333 0.66666667 0.70298900 1.0
Al Al2 1 0.66666667 0.33333333 0.29701100 1.0
Si Si3 1 0.66666667 0.33333333 0.71660900 1.0
Si Si4 1 0.33333333 0.66666667 0.28339100 1.0
O O5 1 0.99068500 0.49534250 0.79515100 1.0
O O6 1 0.50465750 0.49534250 0.79515100 1.0
O O7 1 0.50465750 0.00931500 0.79515100 1.0
O O8 1 0.00931500 0.50465750 0.20484900 1.0
O O9 1 0.49534250 0.50465750 0.20484900 1.0
O O10 1 0.49534250 0.99068500 0.20484900 1.0
O O11 1 0.33333333 0.66666667 0.48607500 1.0
O O12 1 0.66666667 0.33333333 0.51392500 1.0
|
[
[
0,
0,
0
],
[
2.7093619989728994,
1.564250999548863,
2.3519291252600003
],
[
2.4355613829645247e-16,
3.1285019990977263,
5.566730874739999
],
[
2.4355613829645247e-16,
3.1285019990977263,
2.24407697606
],
[
2.7093619989728994,
1.564250999548863,
5.67458302394
],
[
-1.3168257936368002,
2.36823534279099,
1.6221295823399997
],
[
3.0140023731613327e-16,
4.649044697217194,
1.6221295823400006
],
[
1.3168257936368002,
2.3682353427909906,
1.6221295823399997
],
[
4.0261877926097,
2.324517655855599,
6.296530417660001
],
[
2.7093619989729,
0.0437083014293944,
6.2965304176600005
],
[
1.3925362053360995,
2.324517655855599,
6.2965304176600005
],
[
2.7093619989728994,
1.564250999548863,
4.0695973405000005
],
[
2.4355613829645247e-16,
3.1285019990977263,
3.849062659500001
]
] |
[
[
5.418723997945799,
0,
1.5349995792990247e-15
],
[
-2.709361998972899,
4.692752998646589,
3.3180116908517253e-16
],
[
0,
0,
7.91866
]
] |
[
56,
13,
13,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.434466
| 4.3278
| 0.019836
| 164
| 164
|
[
"Al",
"Ba",
"O",
"Si"
] |
mp-1516644
|
mp-1516644
|
Sr2TbNbO6
|
# generated using pymatgen
data_Sr2TbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.98607447
_cell_length_b 5.98607447
_cell_length_c 5.98607447
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbNbO6
_chemical_formula_sum 'Sr2 Tb1 Nb1 O6'
_cell_volume 151.67407262
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb2 1 0.50000000 0.50000000 0.50000000 1
Nb Nb3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.76268675 0.23731325 0.23731325 1
O O5 1 0.23731325 0.76268675 0.76268675 1
O O6 1 0.76268675 0.23731325 0.76268675 1
O O7 1 0.23731325 0.76268675 0.23731325 1
O O8 1 0.76268675 0.76268675 0.23731325 1
O O9 1 0.23731325 0.23731325 0.76268675 1
|
# generated using pymatgen
data_Sr2TbNbO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46558770
_cell_length_b 8.46558770
_cell_length_c 8.46558770
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2TbNbO6
_chemical_formula_sum 'Sr8 Tb4 Nb4 O24'
_cell_volume 606.69629067
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tb Tb8 1 0.00000000 0.50000000 0.00000000 1.0
Tb Tb9 1 0.00000000 0.00000000 0.50000000 1.0
Tb Tb10 1 0.50000000 0.50000000 0.50000000 1.0
Tb Tb11 1 0.50000000 0.00000000 0.00000000 1.0
Nb Nb12 1 0.00000000 0.00000000 0.00000000 1.0
Nb Nb13 1 0.00000000 0.50000000 0.50000000 1.0
Nb Nb14 1 0.50000000 0.00000000 0.50000000 1.0
Nb Nb15 1 0.50000000 0.50000000 0.00000000 1.0
O O16 1 0.00000000 0.23731325 0.00000000 1.0
O O17 1 0.00000000 0.76268675 0.00000000 1.0
O O18 1 0.00000000 0.50000000 0.26268675 1.0
O O19 1 0.00000000 0.50000000 0.73731325 1.0
O O20 1 0.76268675 0.00000000 0.00000000 1.0
O O21 1 0.73731325 0.50000000 0.00000000 1.0
O O22 1 0.00000000 0.73731325 0.50000000 1.0
O O23 1 0.00000000 0.26268675 0.50000000 1.0
O O24 1 0.00000000 0.00000000 0.76268675 1.0
O O25 1 0.00000000 0.00000000 0.23731325 1.0
O O26 1 0.76268675 0.50000000 0.50000000 1.0
O O27 1 0.73731325 0.00000000 0.50000000 1.0
O O28 1 0.50000000 0.23731325 0.50000000 1.0
O O29 1 0.50000000 0.76268675 0.50000000 1.0
O O30 1 0.50000000 0.50000000 0.76268675 1.0
O O31 1 0.50000000 0.50000000 0.23731325 1.0
O O32 1 0.26268675 0.00000000 0.50000000 1.0
O O33 1 0.23731325 0.50000000 0.50000000 1.0
O O34 1 0.50000000 0.73731325 0.00000000 1.0
O O35 1 0.50000000 0.26268675 0.00000000 1.0
O O36 1 0.50000000 0.00000000 0.26268675 1.0
O O37 1 0.50000000 0.00000000 0.73731325 1.0
O O38 1 0.26268675 0.50000000 0.00000000 1.0
O O39 1 0.23731325 0.00000000 0.00000000 1.0
|
[
[
5.184092559965469,
3.6657070034503128,
8.979111705000001
],
[
1.7280308533218234,
1.2219023344834379,
2.993037235000002
],
[
3.4560617066436454,
2.4438046689668758,
5.986074470000001
],
[
0,
0,
0
],
[
2.548200089125972,
3.727714881218344,
4.413612022217728
],
[
4.363923324161317,
1.159894456715407,
7.5585369177822725
],
[
4.363923324161318,
1.1598944567154077,
4.413612022217728
],
[
2.548200089125972,
3.727714881218344,
7.5585369177822725
],
[
5.271784941678992,
3.727714881218344,
5.986074470000002
],
[
1.6403384716083005,
1.159894456715407,
5.986074470000001
]
] |
[
[
5.184092559965469,
0,
2.9930372350000005
],
[
1.7280308533218234,
4.88760933793375,
2.9930372350000005
],
[
0,
0,
5.98607447
]
] |
[
38,
38,
65,
41,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.393325
| 2.8842
| 0.068163
| 225
| 225
|
[
"Nb",
"O",
"Sr",
"Tb"
] |
mp-1069383
|
mp-1069383
|
Eu(ZnP)2
|
# generated using pymatgen
data_Eu(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11380283
_cell_length_b 4.11380283
_cell_length_c 6.86241900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001340
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ZnP)2
_chemical_formula_sum 'Eu1 Zn2 P2'
_cell_volume 100.57609053
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.36273700 1
Zn Zn2 1 0.33333300 0.66666700 0.63726300 1
P P3 1 0.66666700 0.33333300 0.73330200 1
P P4 1 0.33333300 0.66666700 0.26669800 1
|
# generated using pymatgen
data_Eu(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11380283
_cell_length_b 4.11380283
_cell_length_c 6.86241900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Eu(ZnP)2
_chemical_formula_sum 'Eu1 Zn2 P2'
_cell_volume 100.57610396
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Zn Zn1 1 0.66666667 0.33333333 0.36273700 1.0
Zn Zn2 1 0.33333333 0.66666667 0.63726300 1.0
P P3 1 0.66666667 0.33333333 0.73330200 1.0
P P4 1 0.33333333 0.66666667 0.26669800 1.0
|
[
[
0,
0,
0
],
[
-1.0341023963654675e-15,
2.37510533164553,
4.373165719197001
],
[
2.056900998393262,
1.187552665822765,
2.489253280803
],
[
-1.0341023963654675e-15,
2.37510533164553,
1.8301934224620005
],
[
2.056900998393262,
1.187552665822765,
5.032225577538001
]
] |
[
[
4.113801996786524,
0,
1.165345261500799e-15
],
[
-2.0569009983932633,
3.5626579974682957,
2.5189777340414116e-16
],
[
0,
0,
6.862419
]
] |
[
63,
30,
30,
15,
15
] |
[
1,
1,
1
] | -0.716974
| 0
| 0
| 164
| 164
|
[
"Eu",
"P",
"Zn"
] |
mp-772052
|
mp-772052
|
CdSeO4
|
# generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96791500
_cell_length_b 5.02031700
_cell_length_c 6.82050200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSeO4
_chemical_formula_sum 'Cd2 Se2 O8'
_cell_volume 170.10678558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.86652300 0.00506500 0.00000000 1
Cd Cd1 1 0.13347700 0.50506500 0.50000000 1
Se Se2 1 0.33913800 0.47876300 0.00000000 1
Se Se3 1 0.66086200 0.97876300 0.50000000 1
O O4 1 0.66860700 0.41497200 0.00000000 1
O O5 1 0.30007300 0.80890900 0.00000000 1
O O6 1 0.18704200 0.33210700 0.19363100 1
O O7 1 0.81295800 0.83210700 0.30636900 1
O O8 1 0.69992700 0.30890900 0.50000000 1
O O9 1 0.33139300 0.91497200 0.50000000 1
O O10 1 0.81295800 0.83210700 0.69363100 1
O O11 1 0.18704200 0.33210700 0.80636900 1
|
# generated using pymatgen
data_CdSeO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96791500
_cell_length_b 5.02031700
_cell_length_c 6.82050200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdSeO4
_chemical_formula_sum 'Cd2 Se2 O8'
_cell_volume 170.10678558
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd Cd0 1 0.86652300 0.00506500 0.00000000 1.0
Cd Cd1 1 0.13347700 0.50506500 0.50000000 1.0
Se Se2 1 0.33913800 0.47876300 0.00000000 1.0
Se Se3 1 0.66086200 0.97876300 0.50000000 1.0
O O4 1 0.66860700 0.41497200 0.00000000 1.0
O O5 1 0.30007300 0.80890900 0.00000000 1.0
O O6 1 0.18704200 0.33210700 0.19363100 1.0
O O7 1 0.81295800 0.83210700 0.30636900 1.0
O O8 1 0.69992700 0.30890900 0.50000000 1.0
O O9 1 0.33139300 0.91497200 0.50000000 1.0
O O10 1 0.81295800 0.83210700 0.69363100 1.0
O O11 1 0.18704200 0.33210700 0.80636900 1.0
|
[
[
4.304812609545,
0.025427905605000002,
2.6515075932083167e-16
],
[
0.6631023904549999,
2.535586405605,
3.410251
],
[
1.6848087572699997,
2.403542027871,
2.5033928514072467e-16
],
[
3.283106242729999,
4.913700527871001,
3.4102510000000006
],
[
3.3215827444049997,
2.083290986124,
3.309530656943977e-16
],
[
1.4907371577949995,
4.060979604153,
3.399446081146163e-16
],
[
0.9292087574299999,
1.667282417919,
1.3206606227620001
],
[
4.038706242569999,
4.177440917919,
2.0895903772380007
],
[
3.4771778422049997,
1.550821104153,
3.4102510000000006
],
[
1.6463322555949995,
4.593449486124,
3.4102510000000006
],
[
4.038706242569999,
4.177440917919,
4.730911622762001
],
[
0.9292087574299999,
1.667282417919,
5.499841377238001
]
] |
[
[
4.967915,
0,
3.0419706015930615e-16
],
[
-3.0740575723775214e-16,
5.020317,
3.0740575723775214e-16
],
[
0,
0,
6.820502
]
] |
[
48,
48,
34,
34,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.295647
| 1.8945
| 0.020636
| 31
| 31
|
[
"Cd",
"O",
"Se"
] |
mp-29083
|
mp-29083
|
NaErCl4
|
# generated using pymatgen
data_NaErCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72605900
_cell_length_b 6.44508300
_cell_length_c 6.80348363
_cell_angle_alpha 87.25814803
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaErCl4
_chemical_formula_sum 'Na2 Er2 Cl8'
_cell_volume 338.39225445
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.35342600 0.50000000 0.25000000 1
Na Na1 1 0.64657400 0.50000000 0.75000000 1
Er Er2 1 0.84465300 0.00000000 0.25000000 1
Er Er3 1 0.15534700 0.00000000 0.75000000 1
Cl Cl4 1 0.62543700 0.74736000 0.40466900 1
Cl Cl5 1 0.62543700 0.25264000 0.09533100 1
Cl Cl6 1 0.10346000 0.22159900 0.06431400 1
Cl Cl7 1 0.10346000 0.77840100 0.43568600 1
Cl Cl8 1 0.89654000 0.77840100 0.93568600 1
Cl Cl9 1 0.89654000 0.22159900 0.56431400 1
Cl Cl10 1 0.37456300 0.74736000 0.90466900 1
Cl Cl11 1 0.37456300 0.25264000 0.59533100 1
|
# generated using pymatgen
data_NaErCl4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44508300
_cell_length_b 7.72605900
_cell_length_c 6.80348363
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.74185197
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaErCl4
_chemical_formula_sum 'Na2 Er2 Cl8'
_cell_volume 338.39225433
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64657400 0.25000000 1.0
Na Na1 1 0.50000000 0.35342600 0.75000000 1.0
Er Er2 1 0.00000000 0.15534700 0.25000000 1.0
Er Er3 1 0.00000000 0.84465300 0.75000000 1.0
Cl Cl4 1 0.25264000 0.37456300 0.40466900 1.0
Cl Cl5 1 0.74736000 0.37456300 0.09533100 1.0
Cl Cl6 1 0.77840100 0.89654000 0.06431400 1.0
Cl Cl7 1 0.22159900 0.89654000 0.43568600 1.0
Cl Cl8 1 0.22159900 0.10346000 0.93568600 1.0
Cl Cl9 1 0.77840100 0.10346000 0.56431400 1.0
Cl Cl10 1 0.25264000 0.62543700 0.90466900 1.0
Cl Cl11 1 0.74736000 0.62543700 0.59533100 1.0
|
[
[
3.1411785000414465,
1.698923749383008,
4.9954688718660005
],
[
2.9784525001243387,
5.0967712481490235,
2.7305901281340015
],
[
-0.08136299995855378,
1.698923749383008,
1.2002200874730011
],
[
-0.24408899987566135,
5.096771248149024,
6.525838912527
],
[
1.4965854337990878,
2.7500070989562895,
2.893895837217001
],
[
4.785771566283805,
0.6478403998097261,
2.893895837217001
],
[
4.995927932365663,
0.4370583280712751,
6.926720935860001
],
[
1.28642906771723,
2.960789170694741,
6.926720935860001
],
[
1.1237030678001225,
6.358636669460757,
0.7993380641400005
],
[
4.833201932448555,
3.83490582683729,
0.7993380641400005
],
[
1.3338594338819805,
6.147854597722305,
4.832163162783001
],
[
4.623045566366698,
4.045687898575743,
4.832163162783001
]
] |
[
[
6.445083,
0,
3.9464751330945103e-16
],
[
-0.32545199983421513,
6.795694997532032,
4.1659322252654575e-16
],
[
0,
0,
7.726059
]
] |
[
11,
11,
68,
68,
17,
17,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.535299
| 5.0118
| 0
| 13
| 13
|
[
"Cl",
"Er",
"Na"
] |
mp-1247066
|
mp-1247066
|
Mg2VCr3S8
|
# generated using pymatgen
data_Mg2VCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23511240
_cell_length_b 7.23118159
_cell_length_c 7.22642154
_cell_angle_alpha 60.08021631
_cell_angle_beta 60.07905826
_cell_angle_gamma 60.06443593
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VCr3S8
_chemical_formula_sum 'Mg2 V1 Cr3 S8'
_cell_volume 267.79108608
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87521259 0.87521119 0.87521919 1
Mg Mg1 1 0.12478087 0.12477893 0.12479481 1
V V2 1 0.49999947 0.50001701 0.49998110 1
Cr Cr3 1 0.49999427 0.49999673 -0.00000370 1
Cr Cr4 1 0.00001533 0.50001731 0.49998853 1
Cr Cr5 1 0.50001098 0.99998886 0.50000486 1
S S6 1 0.73677581 0.73685713 0.73684655 1
S S7 1 0.26220825 0.26234898 0.71159494 1
S S8 1 0.26220515 0.71161488 0.26227493 1
S S9 1 0.71161762 0.26227402 0.26218229 1
S S10 1 0.73777599 0.28840201 0.73771037 1
S S11 1 0.28837581 0.73771725 0.73782853 1
S S12 1 0.26322234 0.26312528 0.26316907 1
S S13 1 0.73780951 0.73764542 0.28840955 1
|
# generated using pymatgen
data_Mg2VCr3S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23887851
_cell_length_b 7.23887851
_cell_length_c 17.70204058
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg2VCr3S8
_chemical_formula_sum 'Mg6 V3 Cr9 S24'
_cell_volume 803.33472468
_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
Mg Mg0 1 0.33333333 0.66666667 0.54186290 1.0
Mg Mg1 1 0.33333333 0.66666667 0.79147044 1.0
Mg Mg2 1 0.00000000 0.00000000 0.87519623 1.0
Mg Mg3 1 0.00000000 0.00000000 0.12480377 1.0
Mg Mg4 1 0.66666667 0.33333333 0.20852956 1.0
Mg Mg5 1 0.66666667 0.33333333 0.45813710 1.0
V V6 1 0.33333333 0.66666667 0.16666667 1.0
V V7 1 1.00000000 1.00000000 0.50000000 1.0
V V8 1 0.66666667 0.33333333 0.83333333 1.0
Cr Cr9 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr10 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr11 1 0.16666667 0.83333333 0.33333333 1.0
Cr Cr12 1 0.83333333 0.66666667 0.66666667 1.0
Cr Cr13 1 0.66666667 0.83333333 0.33333333 1.0
Cr Cr14 1 0.83333333 0.16666667 0.66666667 1.0
Cr Cr15 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr16 1 0.33333333 0.16666667 0.66666667 1.0
Cr Cr17 1 0.50000000 0.50000000 0.00000000 1.0
S S18 1 0.33333333 0.66666667 0.40347507 1.0
S S19 1 0.18355218 0.36710436 0.07869930 1.0
S S20 1 0.18355218 0.81644782 0.07869930 1.0
S S21 1 0.63289564 0.81644782 0.07869930 1.0
S S22 1 0.48311449 0.51688551 0.25463404 1.0
S S23 1 0.03377102 0.51688551 0.25463404 1.0
S S24 1 0.33333333 0.66666667 0.92985826 1.0
S S25 1 0.48311449 0.96622898 0.25463404 1.0
S S26 1 0.00000000 0.00000000 0.73680840 1.0
S S27 1 0.85021885 0.70043769 0.41203263 1.0
S S28 1 0.85021885 0.14978115 0.41203263 1.0
S S29 1 0.29956231 0.14978115 0.41203263 1.0
S S30 1 0.14978115 0.85021884 0.58796737 1.0
S S31 1 0.70043769 0.85021884 0.58796737 1.0
S S32 1 0.00000000 0.00000000 0.26319160 1.0
S S33 1 0.14978115 0.29956231 0.58796737 1.0
S S34 1 0.66666667 0.33333333 0.07014174 1.0
S S35 1 0.51688551 0.03377102 0.74536596 1.0
S S36 1 0.51688551 0.48311449 0.74536596 1.0
S S37 1 0.96622898 0.48311449 0.74536596 1.0
S S38 1 0.81644782 0.18355218 0.92130070 1.0
S S39 1 0.36710436 0.18355218 0.92130070 1.0
S S40 1 0.66666667 0.33333333 0.59652493 1.0
S S41 1 0.81644782 0.63289564 0.92130070 1.0
|
[
[
1.04168293784979,
0.7374407406719848,
1.802938477649929
],
[
7.306218383824969,
5.172127806271465,
12.645324149229374
],
[
4.174067119169503,
2.954654559723691,
7.22412564006843
],
[
1.042392056841018,
2.954774404589756,
5.421895648975123
],
[
4.174019957847275,
2.9546527868706427,
10.84153922665201
],
[
3.1316149236804725,
0.00006583194319347288,
5.419785444935298
],
[
2.1967746312065275,
1.5550454640552442,
3.8025752361254628
],
[
3.344150223996166,
4.359156197949517,
9.039430469724167
],
[
5.221755742592666,
1.704214796916319,
9.037862694569505
],
[
6.159087703688883,
4.359599174831185,
7.408113920317933
],
[
3.1262695261278814,
4.205195552440121,
5.41049591934263
],
[
2.18883113766993,
1.5499625761755795,
7.040156236326172
],
[
6.151132617235555,
4.354568645211546,
10.645675440557449
],
[
5.003801738512398,
1.550387056290443,
5.4086751788280045
]
] |
[
[
6.2632442784416815,
0,
3.6045720109804305
],
[
2.084724131578556,
5.909510160983059,
3.6085457098403175
],
[
0,
0,
7.2351124
]
] |
[
12,
12,
23,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.202735
| 0
| 0.048144
| 166
| 166
|
[
"Cr",
"Mg",
"S",
"V"
] |
mp-1101770
|
mp-1101770
|
TmRu2
|
# generated using pymatgen
data_TmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24432396
_cell_length_b 5.24432396
_cell_length_c 8.87149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.05509614
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRu2
_chemical_formula_sum 'Tm4 Ru8'
_cell_volume 211.18605273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66665900 0.33334100 0.56673800 1
Tm Tm1 1 0.33334100 0.66665900 0.43326200 1
Tm Tm2 1 0.33334100 0.66665900 0.06673800 1
Tm Tm3 1 0.66665900 0.33334100 0.93326200 1
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1
Ru Ru6 1 0.17126000 0.34269400 0.75000000 1
Ru Ru7 1 0.17143400 0.82856600 0.75000000 1
Ru Ru8 1 0.65730600 0.82874000 0.75000000 1
Ru Ru9 1 0.82874000 0.65730600 0.25000000 1
Ru Ru10 1 0.82856600 0.17143400 0.25000000 1
Ru Ru11 1 0.34269400 0.17126000 0.25000000 1
|
# generated using pymatgen
data_TmRu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24432396
_cell_length_b 5.24432396
_cell_length_c 8.87149800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TmRu2
_chemical_formula_sum 'Tm4 Ru8'
_cell_volume 211.30346273
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.56673800 1.0
Tm Tm1 1 0.33333333 0.66666667 0.43326200 1.0
Tm Tm2 1 0.33333333 0.66666667 0.06673800 1.0
Tm Tm3 1 0.66666667 0.33333333 0.93326200 1.0
Ru Ru4 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru5 1 0.00000000 0.00000000 0.00000000 1.0
Ru Ru6 1 0.17134700 0.34269400 0.75000000 1.0
Ru Ru7 1 0.17134700 0.82865300 0.75000000 1.0
Ru Ru8 1 0.65730600 0.82865300 0.75000000 1.0
Ru Ru9 1 0.82865300 0.65730600 0.25000000 1.0
Ru Ru10 1 0.82865300 0.17134700 0.25000000 1.0
Ru Ru11 1 0.34269400 0.17134700 0.25000000 1.0
|
[
[
-8.652346247419603e-16,
3.0286519982456195,
3.8436829664760013
],
[
2.619977998544341,
1.5143259991228097,
5.027815033524003
],
[
2.619977998544341,
1.5143259991228097,
8.279431966476002
],
[
-8.652346247419603e-16,
3.0286519982456195,
0.5920660335240004
],
[
0,
0,
4.435749
],
[
0,
0,
0
],
[
3.8934078248248247,
0.7788208900008593,
2.2178745000000015
],
[
2.619977998544341,
2.985336217366711,
2.2178745000000015
],
[
1.3465481722638584,
0.7788208900008599,
2.2178745000000006
],
[
-1.273429826280483,
3.7641571073675695,
6.653623500000001
],
[
-9.301105521197615e-16,
1.5576417800017184,
6.653623500000001
],
[
1.2734298262804824,
3.7641571073675695,
6.653623500000002
]
] |
[
[
5.239955997088683,
0,
1.4843587261734868e-15
],
[
-2.6199779985443423,
4.542977997368429,
3.211222275652886e-16
],
[
0,
0,
8.871498
]
] |
[
69,
69,
69,
69,
44,
44,
44,
44,
44,
44,
44,
44
] |
[
1,
1,
1
] | -0.380238
| 0
| 0
| 194
| 194
|
[
"Ru",
"Tm"
] |
mp-19804
|
mp-19804
|
In2Co3S2
|
# generated using pymatgen
data_In2Co3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.49196519
_cell_length_b 5.49196519
_cell_length_c 5.49196428
_cell_angle_alpha 58.09667167
_cell_angle_beta 58.09667167
_cell_angle_gamma 58.09667559
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Co3S2
_chemical_formula_sum 'In2 Co3 S2'
_cell_volume 112.01879058
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.50000000 0.50000000 0.50000000 1
In In1 1 0.00000000 0.00000000 0.00000000 1
Co Co2 1 0.00000000 0.00000000 0.50000000 1
Co Co3 1 0.00000000 0.50000000 0.00000000 1
Co Co4 1 0.50000000 0.00000000 0.00000000 1
S S5 1 0.72293500 0.72293500 0.72293500 1
S S6 1 0.27706500 0.27706500 0.27706500 1
|
# generated using pymatgen
data_In2Co3S2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33321762
_cell_length_b 5.33321762
_cell_length_c 13.64278119
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural In2Co3S2
_chemical_formula_sum 'In6 Co9 S6'
_cell_volume 336.05638798
_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
In In0 1 0.33333333 0.66666667 0.16666667 1.0
In In1 1 0.00000000 0.00000000 0.00000000 1.0
In In2 1 1.00000000 1.00000000 0.50000000 1.0
In In3 1 0.66666667 0.33333333 0.33333333 1.0
In In4 1 0.66666667 0.33333333 0.83333333 1.0
In In5 1 0.33333333 0.66666667 0.66666667 1.0
Co Co6 1 0.83333333 0.66666667 0.16666667 1.0
Co Co7 1 0.83333333 0.16666667 0.16666667 1.0
Co Co8 1 0.33333333 0.16666667 0.16666667 1.0
Co Co9 1 0.50000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.50000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.50000000 1.0
Co Co12 1 0.16666667 0.33333333 0.83333333 1.0
Co Co13 1 0.16666667 0.83333333 0.83333333 1.0
Co Co14 1 0.66666667 0.83333333 0.83333333 1.0
S S15 1 0.66666667 0.33333333 0.05626833 1.0
S S16 1 0.00000000 0.00000000 0.27706500 1.0
S S17 1 0.33333333 0.66666667 0.38960167 1.0
S S18 1 0.66666667 0.33333333 0.61039833 1.0
S S19 1 0.00000000 0.00000000 0.72293500 1.0
S S20 1 0.33333333 0.66666667 0.94373167 1.0
|
[
[
3.1372013987526843,
2.187398455696795,
5.335510638103158
],
[
0,
0,
0
],
[
0,
0,
2.74598214
],
[
2.331177180103252,
4.277104985208359e-17,
4.040746389051579
],
[
0.8060242186494321,
2.187398455696795,
4.040746389051579
],
[
4.535985386414543,
3.1626938051383253,
8.309014819267013
],
[
1.738417411090825,
1.2121031062552652,
2.3620064569393033
]
] |
[
[
4.662354360206504,
0,
2.589528498103158
],
[
1.6120484372988642,
4.37479691139359,
2.589528498103158
],
[
0,
0,
5.49196428
]
] |
[
49,
49,
27,
27,
27,
16,
16
] |
[
1,
1,
1
] | -0.463405
| 0
| 0
| 166
| 166
|
[
"Co",
"In",
"S"
] |
mp-1415
|
mp-1415
|
CaSe
|
# generated using pymatgen
data_CaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21765012
_cell_length_b 4.21765012
_cell_length_c 4.21765012
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSe
_chemical_formula_sum 'Ca1 Se1'
_cell_volume 53.05137572
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1
Se Se1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_CaSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96465800
_cell_length_b 5.96465800
_cell_length_c 5.96465800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaSe
_chemical_formula_sum 'Ca4 Se4'
_cell_volume 212.20550299
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.00000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.00000000 1.0
Se Se5 1 0.00000000 0.00000000 0.50000000 1.0
Se Se6 1 0.50000000 0.50000000 0.50000000 1.0
Se Se7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.4350614321296575,
1.7218484512647074,
4.21765012
]
] |
[
[
3.6525921481944863,
0,
2.1088250599999996
],
[
1.217530716064828,
3.443696902529414,
2.1088250599999996
],
[
0,
0,
4.21765012
]
] |
[
20,
34
] |
[
1,
1,
1
] | -2.258318
| 2.1362
| 0
| 225
| 225
|
[
"Ca",
"Se"
] |
mp-1239363
|
mp-1239363
|
Ba2YCo3O8
|
# generated using pymatgen
data_Ba2YCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91400100
_cell_length_b 3.91400700
_cell_length_c 12.10007400
_cell_angle_alpha 90.00003831
_cell_angle_beta 89.99998063
_cell_angle_gamma 90.00002928
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YCo3O8
_chemical_formula_sum 'Ba2 Y1 Co3 O8'
_cell_volume 185.36620411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.50000000 0.16764500 1
Ba Ba1 1 0.49999900 0.50000000 0.83258400 1
Y Y2 1 0.50000100 0.50000000 0.49997400 1
Co Co3 1 0.00000000 0.00000100 0.33886400 1
Co Co4 1 0.00000000 0.00000000 0.00015100 1
Co Co5 1 0.00000000 0.99999900 0.66105200 1
O O6 1 0.00000000 0.50000100 0.38239600 1
O O7 1 0.50000000 0.00000100 0.38239600 1
O O8 1 0.50000100 0.00000000 0.00009900 1
O O9 1 0.99999900 0.00000000 0.19154400 1
O O10 1 0.00000000 0.50000000 0.61739800 1
O O11 1 0.50000100 0.99999900 0.61739800 1
O O12 1 0.99999900 0.00000000 0.80839800 1
O O13 1 0.00000100 0.50000000 0.00009900 1
|
# generated using pymatgen
data_Ba2YCo3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91400400
_cell_length_b 3.91400400
_cell_length_c 12.10007400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2YCo3O8
_chemical_formula_sum 'Ba2 Y1 Co3 O8'
_cell_volume 185.36620411
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.16764500 1.0
Ba Ba1 1 0.00000000 0.00000000 0.83235500 1.0
Y Y2 1 0.00000000 0.00000000 0.50000000 1.0
Co Co3 1 0.50000000 0.50000000 0.33886400 1.0
Co Co4 1 0.50000000 0.50000000 0.00000000 1.0
Co Co5 1 0.50000000 0.50000000 0.66113600 1.0
O O6 1 0.50000000 0.00000000 0.38239600 1.0
O O7 1 0.00000000 0.50000000 0.38239600 1.0
O O8 1 0.00000000 0.50000000 0.00000000 1.0
O O9 1 0.50000000 0.50000000 0.19154400 1.0
O O10 1 0.50000000 0.00000000 0.61760400 1.0
O O11 1 0.00000000 0.50000000 0.61760400 1.0
O O12 1 0.50000000 0.50000000 0.80845600 1.0
O O13 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
1.957004500087792,
1.9569965859986325,
2.028518875854657
],
[
1.957004500087792,
1.9569965859986325,
10.074329981340655
],
[
1.9570045000917924,
1.9570044140006326,
6.049724368203302
],
[
3.914005086172584,
3.914000999999265,
4.100283416185343
],
[
0,
0,
0.0018271111740000001
],
[
0.000005914187460015159,
3.914000999999265,
7.998779441058016
],
[
1.957001586173022,
3.914000999999265,
4.627022529031063
],
[
3.9140040860823544,
1.9570004999996324,
4.627023175949644
],
[
0.000001000092229914931,
1.957004414000633,
0.0011985689310229208
],
[
0.000002000178459288483,
3.913997085998265,
2.317697897462076
],
[
1.957005500180022,
3.914000999999265,
7.470564119181679
],
[
0.000004914099230461148,
1.957004414000633,
7.4705621490596394
],
[
0.000002000178459288483,
3.913997085998265,
9.781676944658075
],
[
1.9570035000015626,
0.000003914000999999265,
0.001199215849603579
]
] |
[
[
3.914006999999125,
0,
0.0000026170445607436055
],
[
0.0000020001804594689423,
3.914000999999265,
0.0000013232073994267968
],
[
0,
0,
12.100074
]
] |
[
56,
56,
39,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.238952
| 0
| 0.063584
| 123
| 123
|
[
"Ba",
"Co",
"O",
"Y"
] |
mp-1087
|
mp-1087
|
SrS
|
# generated using pymatgen
data_SrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.28751227
_cell_length_b 4.28751227
_cell_length_c 4.28751227
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrS
_chemical_formula_sum 'Sr1 S1'
_cell_volume 55.73155101
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1
S S1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SrS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.06345800
_cell_length_b 6.06345800
_cell_length_c 6.06345800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrS
_chemical_formula_sum 'Sr4 S4'
_cell_volume 222.92620418
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Sr Sr1 1 0.00000000 0.50000000 0.50000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.50000000 0.50000000 0.00000000 1.0
S S4 1 0.00000000 0.50000000 0.00000000 1.0
S S5 1 0.00000000 0.00000000 0.50000000 1.0
S S6 1 0.50000000 0.50000000 0.50000000 1.0
S S7 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
2.475396363238324,
1.7503695545703357,
4.287512270000001
]
] |
[
[
3.713094544857485,
0,
2.1437561350000003
],
[
1.2376981816191617,
3.500739109140673,
2.1437561350000003
],
[
0,
0,
4.28751227
]
] |
[
38,
16
] |
[
1,
1,
1
] | -2.395061
| 2.5619
| 0
| 225
| 225
|
[
"Sr",
"S"
] |
mp-1691
|
mp-1691
|
La2Ni3
|
# generated using pymatgen
data_La2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.44293638
_cell_length_b 5.44293638
_cell_length_c 7.90308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 124.93790804
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni3
_chemical_formula_sum 'La4 Ni6'
_cell_volume 191.93611320
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.84606800 0.15393200 0.59515100 1
La La1 1 0.15393200 0.84606800 0.40484900 1
La La2 1 0.65393200 0.34606800 0.09515100 1
La La3 1 0.34606800 0.65393200 0.90484900 1
Ni Ni4 1 0.50000000 0.50000000 0.50000000 1
Ni Ni5 1 0.00000000 0.00000000 0.00000000 1
Ni Ni6 1 0.84213400 0.65786600 0.75000000 1
Ni Ni7 1 0.65786600 0.84213400 0.25000000 1
Ni Ni8 1 0.34213400 0.15786600 0.75000000 1
Ni Ni9 1 0.15786600 0.34213400 0.25000000 1
|
# generated using pymatgen
data_La2Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03176800
_cell_length_b 9.65316200
_cell_length_c 7.90308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural La2Ni3
_chemical_formula_sum 'La8 Ni12'
_cell_volume 383.87222623
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.00000000 0.65393200 0.09515100 1.0
La La1 1 0.50000000 0.84606800 0.90484900 1.0
La La2 1 0.00000000 0.84606800 0.59515100 1.0
La La3 1 0.50000000 0.65393200 0.40484900 1.0
La La4 1 0.50000000 0.15393200 0.09515100 1.0
La La5 1 0.00000000 0.34606800 0.90484900 1.0
La La6 1 0.50000000 0.34606800 0.59515100 1.0
La La7 1 0.00000000 0.15393200 0.40484900 1.0
Ni Ni8 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni9 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni10 1 0.25000000 0.90786600 0.25000000 1.0
Ni Ni11 1 0.75000000 0.59213400 0.75000000 1.0
Ni Ni12 1 0.75000000 0.90786600 0.25000000 1.0
Ni Ni13 1 0.25000000 0.59213400 0.75000000 1.0
Ni Ni14 1 0.00000000 0.00000000 0.00000000 1.0
Ni Ni15 1 0.50000000 0.00000000 0.50000000 1.0
Ni Ni16 1 0.75000000 0.40786600 0.25000000 1.0
Ni Ni17 1 0.25000000 0.09213400 0.75000000 1.0
Ni Ni18 1 0.25000000 0.40786600 0.25000000 1.0
Ni Ni19 1 0.75000000 0.09213400 0.75000000 1.0
|
[
[
5.349220090264721e-16,
1.485930532596085,
3.1995548446180004
],
[
2.515883999577415,
3.340650466143896,
4.703527155382002
],
[
5.250802989836219e-16,
3.3406504661438956,
7.151095844618001
],
[
2.5158839995774165,
1.4859305325960854,
0.7519861553820019
],
[
-8.881784197001252e-16,
4.826580998739982,
3.951541000000001
],
[
0,
0,
0
],
[
-1.2579419997887078,
3.937196571264162,
1.9757705000000014
],
[
1.257941999788708,
0.8893844274758193,
5.927311500000001
],
[
1.257941999788708,
3.937196571264163,
1.975770500000002
],
[
3.773825999366124,
0.8893844274758188,
5.927311500000002
]
] |
[
[
5.031767999154832,
0,
1.4253838661576023e-15
],
[
-2.515883999577417,
4.826580998739982,
3.332837307864841e-16
],
[
0,
0,
7.903082
]
] |
[
57,
57,
57,
57,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.327171
| 0
| 0.009059
| 64
| 64
|
[
"La",
"Ni"
] |
mp-9956
|
mp-9956
|
AlCr2C
|
# generated using pymatgen
data_AlCr2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84300427
_cell_length_b 2.84300427
_cell_length_c 12.70795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000631
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCr2C
_chemical_formula_sum 'Al2 Cr4 C2'
_cell_volume 88.95314978
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
Al Al1 1 0.33333300 0.66666700 0.75000000 1
Cr Cr2 1 0.33333300 0.66666700 0.41527000 1
Cr Cr3 1 0.66666700 0.33333300 0.91527000 1
Cr Cr4 1 0.66666700 0.33333300 0.58473000 1
Cr Cr5 1 0.33333300 0.66666700 0.08473000 1
C C6 1 0.00000000 0.00000000 0.50000000 1
C C7 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_AlCr2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.84300427
_cell_length_b 2.84300427
_cell_length_c 12.70795600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AlCr2C
_chemical_formula_sum 'Al2 Cr4 C2'
_cell_volume 88.95315537
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
Al Al1 1 0.33333333 0.66666667 0.75000000 1.0
Cr Cr2 1 0.33333333 0.66666667 0.41527000 1.0
Cr Cr3 1 0.66666667 0.33333333 0.91527000 1.0
Cr Cr4 1 0.66666667 0.33333333 0.58473000 1.0
Cr Cr5 1 0.33333333 0.66666667 0.08473000 1.0
C C6 1 0.00000000 0.00000000 0.50000000 1.0
C C7 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-2.9024945405822643e-16,
1.6414093327752275,
9.530967
],
[
1.4215019994233555,
0.8207046663876136,
3.176988999999999
],
[
1.4215019994233555,
0.8207046663876136,
7.43072311188
],
[
-2.9024945405822643e-16,
1.6414093327752275,
1.0767451118799987
],
[
-2.9024945405822643e-16,
1.6414093327752275,
5.27723288812
],
[
1.4215019994233555,
0.8207046663876136,
11.63121088812
],
[
0,
0,
6.353978
],
[
0,
0,
0
]
] |
[
[
2.8430039988467106,
0,
8.053574870817395e-16
],
[
-1.4215019994233553,
2.462113999162841,
1.7408380396088788e-16
],
[
0,
0,
12.707956
]
] |
[
13,
13,
24,
24,
24,
24,
6,
6
] |
[
1,
1,
1
] | -0.17328
| 0
| 0
| 194
| 194
|
[
"Al",
"Cr",
"C"
] |
mp-23202
|
mp-23202
|
InI
|
# generated using pymatgen
data_InI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.93873501
_cell_length_b 6.93873501
_cell_length_c 4.95236900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 139.01051192
_symmetry_Int_Tables_number 1
_chemical_formula_structural InI
_chemical_formula_sum 'In2 I2'
_cell_volume 156.39571164
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.39541000 0.60459000 0.75000000 1
In In1 1 0.60459000 0.39541000 0.25000000 1
I I2 1 0.14279100 0.85720900 0.75000000 1
I I3 1 0.85720900 0.14279100 0.25000000 1
|
# generated using pymatgen
data_InI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.85880000
_cell_length_b 12.99908600
_cell_length_c 4.95236900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InI
_chemical_formula_sum 'In4 I4'
_cell_volume 312.79142311
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
In In0 1 0.00000000 0.60459000 0.75000000 1.0
In In1 1 0.50000000 0.89541000 0.25000000 1.0
In In2 1 0.50000000 0.10459000 0.75000000 1.0
In In3 1 0.00000000 0.39541000 0.25000000 1.0
I I4 1 0.00000000 0.85720900 0.75000000 1.0
I I5 1 0.50000000 0.64279100 0.25000000 1.0
I I6 1 0.50000000 0.35720900 0.75000000 1.0
I I7 1 0.00000000 0.14279100 0.25000000 1.0
|
[
[
1.7996132840811339,
3.71427675,
4.814630740862763
],
[
2.7516456220697814,
1.23809225,
0.42293414257130035
],
[
0.6498788104681964,
3.71427675,
1.7386660380833443
],
[
3.9013800956827196,
1.23809225,
3.49889884535072
]
] |
[
[
4.551258906150915,
0,
-1.7011701265659367
],
[
7.964016758456434e-16,
4.952369,
3.0324514220232894e-16
],
[
0,
0,
6.93873501
]
] |
[
49,
49,
53,
53
] |
[
1,
1,
1
] | -0.656166
| 1.744
| 0
| 63
| 63
|
[
"In",
"I"
] |
mp-560067
|
mp-560067
|
AgHgSBr
|
# generated using pymatgen
data_AgHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67754400
_cell_length_b 9.80469500
_cell_length_c 9.96308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgSBr
_chemical_formula_sum 'Ag4 Hg4 S4 Br4'
_cell_volume 456.92579335
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20932800 0.41521200 1
Ag Ag1 1 0.00000000 0.79067200 0.58478800 1
Ag Ag2 1 0.00000000 0.20932800 0.08478800 1
Ag Ag3 1 0.00000000 0.79067200 0.91521200 1
Hg Hg4 1 0.50000000 0.22930000 0.75000000 1
Hg Hg5 1 0.50000000 0.77070000 0.25000000 1
Hg Hg6 1 0.50000000 0.50000000 0.00000000 1
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1
S S8 1 0.50000000 0.25425200 0.99167100 1
S S9 1 0.50000000 0.74574800 0.00832900 1
S S10 1 0.50000000 0.74574800 0.49167100 1
S S11 1 0.50000000 0.25425200 0.50832900 1
Br Br12 1 0.00000000 0.01243300 0.75000000 1
Br Br13 1 0.00000000 0.53521900 0.75000000 1
Br Br14 1 0.00000000 0.46478100 0.25000000 1
Br Br15 1 0.00000000 0.98756700 0.25000000 1
|
# generated using pymatgen
data_AgHgSBr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67754400
_cell_length_b 9.80469500
_cell_length_c 9.96308200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgHgSBr
_chemical_formula_sum 'Ag4 Hg4 S4 Br4'
_cell_volume 456.92579335
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.20932800 0.41521200 1.0
Ag Ag1 1 0.00000000 0.79067200 0.58478800 1.0
Ag Ag2 1 0.00000000 0.20932800 0.08478800 1.0
Ag Ag3 1 0.00000000 0.79067200 0.91521200 1.0
Hg Hg4 1 0.50000000 0.22930000 0.75000000 1.0
Hg Hg5 1 0.50000000 0.77070000 0.25000000 1.0
Hg Hg6 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg7 1 0.50000000 0.50000000 0.50000000 1.0
S S8 1 0.50000000 0.25425200 0.99167100 1.0
S S9 1 0.50000000 0.74574800 0.00832900 1.0
S S10 1 0.50000000 0.74574800 0.49167100 1.0
S S11 1 0.50000000 0.25425200 0.50832900 1.0
Br Br12 1 0.00000000 0.01243300 0.75000000 1.0
Br Br13 1 0.00000000 0.53521900 0.75000000 1.0
Br Br14 1 0.00000000 0.46478100 0.25000000 1.0
Br Br15 1 0.00000000 0.98756700 0.25000000 1.0
|
[
[
-1.256730827693385e-16,
2.05239719496,
4.136791203384
],
[
-4.746913346489645e-16,
7.752297805040001,
5.826290796616
],
[
-1.256730827693385e-16,
2.05239719496,
0.8447497966160001
],
[
-4.746913346489645e-16,
7.752297805040001,
9.118332203384
],
[
2.338772,
2.2482165635,
7.4723115
],
[
2.3387719999999996,
7.556478436500001,
2.4907705000000004
],
[
2.3387719999999996,
4.9023475,
4.433906908959242e-16
],
[
2.3387719999999996,
4.9023475,
4.981541
],
[
2.338772,
2.49286331314,
9.880099490022
],
[
2.3387719999999996,
7.31183168686,
0.0829825099780006
],
[
2.3387719999999996,
7.31183168686,
4.898558490022001
],
[
2.338772,
2.49286331314,
5.064523509978001
],
[
-7.46433080176176e-18,
0.121901772935,
7.4723115
],
[
-3.213264431262067e-16,
5.247659053205,
7.4723115
],
[
-2.7903797429209625e-16,
4.557035946795001,
2.4907705000000004
],
[
-5.929000866165412e-16,
9.682793227065,
2.4907705000000004
]
] |
[
[
4.677544,
0,
2.8641696437354537e-16
],
[
-6.00364417418303e-16,
9.804695,
6.00364417418303e-16
],
[
0,
0,
9.963082
]
] |
[
47,
47,
47,
47,
80,
80,
80,
80,
16,
16,
16,
16,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.548634
| 1.9335
| 0
| 51
| 51
|
[
"Ag",
"Br",
"Hg",
"S"
] |
mp-1188640
|
mp-1188640
|
Zr5Sn3As
|
# generated using pymatgen
data_Zr5Sn3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70251829
_cell_length_b 8.70251829
_cell_length_c 5.96204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000221
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3As
_chemical_formula_sum 'Zr10 Sn6 As2'
_cell_volume 391.03478913
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666700 0.33333300 0.00000000 1
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1
Zr Zr2 1 0.33333300 0.66666700 0.50000000 1
Zr Zr3 1 0.66666700 0.33333300 0.50000000 1
Zr Zr4 1 0.73799300 0.73799300 0.75000000 1
Zr Zr5 1 0.26200700 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.26200700 0.75000000 1
Zr Zr7 1 0.26200700 0.26200700 0.25000000 1
Zr Zr8 1 0.73799300 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.73799300 0.25000000 1
Sn Sn10 1 0.39505300 0.39505300 0.75000000 1
Sn Sn11 1 0.60494700 0.00000000 0.75000000 1
Sn Sn12 1 0.00000000 0.60494700 0.75000000 1
Sn Sn13 1 0.60494700 0.60494700 0.25000000 1
Sn Sn14 1 0.39505300 0.00000000 0.25000000 1
Sn Sn15 1 0.00000000 0.39505300 0.25000000 1
As As16 1 0.00000000 0.00000000 0.00000000 1
As As17 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_Zr5Sn3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.70251829
_cell_length_b 8.70251829
_cell_length_c 5.96204000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5Sn3As
_chemical_formula_sum 'Zr10 Sn6 As2'
_cell_volume 391.03479780
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.66666667 0.33333333 0.00000000 1.0
Zr Zr1 1 0.33333333 0.66666667 0.00000000 1.0
Zr Zr2 1 0.33333333 0.66666667 0.50000000 1.0
Zr Zr3 1 0.66666667 0.33333333 0.50000000 1.0
Zr Zr4 1 0.73799300 0.73799300 0.75000000 1.0
Zr Zr5 1 0.26200700 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.26200700 0.75000000 1.0
Zr Zr7 1 0.26200700 0.26200700 0.25000000 1.0
Zr Zr8 1 0.73799300 0.00000000 0.25000000 1.0
Zr Zr9 1 0.00000000 0.73799300 0.25000000 1.0
Sn Sn10 1 0.39505300 0.39505300 0.75000000 1.0
Sn Sn11 1 0.60494700 0.00000000 0.75000000 1.0
Sn Sn12 1 0.00000000 0.60494700 0.75000000 1.0
Sn Sn13 1 0.60494700 0.60494700 0.25000000 1.0
Sn Sn14 1 0.39505300 0.00000000 0.25000000 1.0
Sn Sn15 1 0.00000000 0.39505300 0.25000000 1.0
As As16 1 0.00000000 0.00000000 0.00000000 1.0
As As17 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
5.962040000000001,
2.512200582734305,
4.351259241900043
],
[
5.962040000000002,
5.024401165468608,
1.938000839677338e-7
],
[
2.981020000000002,
5.024401165468608,
1.938000839677338e-7
],
[
2.981020000000001,
2.512200582734305,
4.351259241900043
],
[
1.4905100000000013,
1.974642414241401,
-1.1400602786385472
],
[
1.4905100000000022,
5.561959333961512,
3.211199004730643
],
[
1.4905100000000029,
7.536601748202911,
-2.071138144691844
],
[
4.471530000000001,
5.561959333961512,
5.491319714338673
],
[
4.4715300000000004,
1.9746424142414019,
1.1400604309694824
],
[
4.471530000000002,
7.53660174820291,
2.0711387260920975
],
[
1.4905100000000018,
4.559244617770108,
6.070237299867854
],
[
1.4905100000000011,
2.9773571304328055,
1.7189780938516417
],
[
1.4905100000000029,
7.536601748202911,
0.9133034776807564
],
[
4.4715300000000004,
2.9773571304328055,
6.983540425832272
],
[
4.471530000000001,
4.559244617770108,
2.632281341848483
],
[
4.471530000000002,
7.536601748202911,
-0.913302896280504
],
[
0,
0,
0
],
[
2.98102,
0,
1.8253483005971213e-16
]
] |
[
[
5.96204,
0,
3.6506966011942427e-16
],
[
2.885439754944779e-15,
7.536601748202911,
-4.351258854299874
],
[
0,
0,
8.70251829
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
50,
50,
50,
50,
50,
50,
33,
33
] |
[
1,
1,
1
] | -0.774076
| 0
| 0
| 193
| 193
|
[
"As",
"Sn",
"Zr"
] |
mp-1188815
|
mp-1188815
|
U2CoS5
|
# generated using pymatgen
data_U2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75443108
_cell_length_b 7.75443108
_cell_length_c 6.92124575
_cell_angle_alpha 83.57306992
_cell_angle_beta 83.57306992
_cell_angle_gamma 45.49342213
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CoS5
_chemical_formula_sum 'U4 Co2 S10'
_cell_volume 294.61465585
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.10514800 0.67869400 0.58192400 1
U U1 1 0.32130600 0.89485200 0.91807600 1
U U2 1 0.89485200 0.32130600 0.41807600 1
U U3 1 0.67869400 0.10514800 0.08192400 1
Co Co4 1 0.00000000 0.50000000 0.00000000 1
Co Co5 1 0.50000000 0.00000000 0.50000000 1
S S6 1 0.91040700 0.08959300 0.75000000 1
S S7 1 0.08959300 0.91040700 0.25000000 1
S S8 1 0.28906200 0.52955700 0.92538700 1
S S9 1 0.47044300 0.71093800 0.57461300 1
S S10 1 0.71093800 0.47044300 0.07461300 1
S S11 1 0.52955700 0.28906200 0.42538700 1
S S12 1 0.14279500 0.29994900 0.69223200 1
S S13 1 0.70005100 0.85720500 0.80776800 1
S S14 1 0.85720500 0.70005100 0.30776800 1
S S15 1 0.29994900 0.14279500 0.19223200 1
|
# generated using pymatgen
data_U2CoS5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.30263200
_cell_length_b 5.99662600
_cell_length_c 6.92124575
_cell_angle_alpha 90.00000000
_cell_angle_beta 96.97153774
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural U2CoS5
_chemical_formula_sum 'U8 Co4 S20'
_cell_volume 589.22931138
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60807900 0.28677300 0.58192400 1.0
U U1 1 0.89192100 0.78677300 0.91807600 1.0
U U2 1 0.89192100 0.21322700 0.41807600 1.0
U U3 1 0.60807900 0.71322700 0.08192400 1.0
U U4 1 0.10807900 0.78677300 0.58192400 1.0
U U5 1 0.39192100 0.28677300 0.91807600 1.0
U U6 1 0.39192100 0.71322700 0.41807600 1.0
U U7 1 0.10807900 0.21322700 0.08192400 1.0
Co Co8 1 0.75000000 0.25000000 0.00000000 1.0
Co Co9 1 0.75000000 0.75000000 0.50000000 1.0
Co Co10 1 0.25000000 0.75000000 0.00000000 1.0
Co Co11 1 0.25000000 0.25000000 0.50000000 1.0
S S12 1 0.00000000 0.08959300 0.75000000 1.0
S S13 1 0.00000000 0.91040700 0.25000000 1.0
S S14 1 0.59069050 0.12024750 0.92538700 1.0
S S15 1 0.90930950 0.62024750 0.57461300 1.0
S S16 1 0.90930950 0.37975250 0.07461300 1.0
S S17 1 0.59069050 0.87975250 0.42538700 1.0
S S18 1 0.77862800 0.07857700 0.69223200 1.0
S S19 1 0.72137200 0.57857700 0.80776800 1.0
S S20 1 0.72137200 0.42142300 0.30776800 1.0
S S21 1 0.77862800 0.92142300 0.19223200 1.0
S S22 1 0.50000000 0.58959300 0.75000000 1.0
S S23 1 0.50000000 0.41040700 0.25000000 1.0
S S24 1 0.09069050 0.62024750 0.92538700 1.0
S S25 1 0.40930950 0.12024750 0.57461300 1.0
S S26 1 0.40930950 0.87975250 0.07461300 1.0
S S27 1 0.09069050 0.37975250 0.42538700 1.0
S S28 1 0.27862800 0.57857700 0.69223200 1.0
S S29 1 0.22137200 0.07857700 0.80776800 1.0
S S30 1 0.22137200 0.92142300 0.30776800 1.0
S S31 1 0.27862800 0.42142300 0.19223200 1.0
|
[
[
1.5878736882621383,
3.997860940711,
0.4803503879143984
],
[
0.2832813102500371,
6.307250054997203,
5.123180928788677
],
[
3.6175320010360066,
2.872213056427802,
4.180700503449656
],
[
4.922124379048109,
0.5628239421415993,
-0.4621300374246221
],
[
2.7651137144728977,
1.8650297253053966e-17,
2.717893759816852
],
[
-0.1624108698238251,
3.4350369985694007,
3.4898472258651743
],
[
4.791141458168517,
5.152555497854101,
-2.6919617990646354
],
[
0.41426423112962824,
1.7175184992847004,
-0.4014183895713104
],
[
2.301070967168226,
6.357477165990284,
-0.4012143729724896
],
[
1.4119318067817745,
3.9476338297179185,
5.2325191332520085
],
[
2.904334722129919,
0.5125968311485176,
5.062265264336542
],
[
3.793473882516371,
2.9224401674208837,
-0.5714682418879554
],
[
3.6465892393811608,
4.755685063187387,
2.161737017178137
],
[
0.5273082187246116,
5.5494259325208155,
2.476329670136895
],
[
1.5588164499169845,
2.1143889339514144,
2.499313874185916
],
[
4.678097470573533,
1.320648064617986,
2.1847212212271585
]
] |
[
[
5.530227428945795,
0,
-2.318643560366295
],
[
-0.3248217396476502,
6.870073997138801,
-0.7747366282696514
],
[
0,
0,
7.75443108
]
] |
[
92,
92,
92,
92,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.418369
| 0
| 0.077708
| 15
| 15
|
[
"Co",
"S",
"U"
] |
mp-864878
|
mp-864878
|
ZrAlAu2
|
# generated using pymatgen
data_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71200261
_cell_length_b 4.71200261
_cell_length_c 4.71200261
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlAu2
_chemical_formula_sum 'Zr1 Al1 Au2'
_cell_volume 73.97782690
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1
Al Al1 1 0.50000000 0.50000000 0.50000000 1
Au Au2 1 0.25000000 0.25000000 0.25000000 1
Au Au3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_ZrAlAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66377800
_cell_length_b 6.66377800
_cell_length_c 6.66377800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAlAu2
_chemical_formula_sum 'Zr4 Al4 Au8'
_cell_volume 295.91130720
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
Zr Zr1 1 0.00000000 0.50000000 0.50000000 1.0
Zr Zr2 1 0.50000000 0.00000000 0.50000000 1.0
Zr Zr3 1 0.50000000 0.50000000 0.00000000 1.0
Al Al4 1 0.00000000 0.50000000 0.00000000 1.0
Al Al5 1 0.00000000 0.00000000 0.50000000 1.0
Al Al6 1 0.50000000 0.50000000 0.50000000 1.0
Al Al7 1 0.50000000 0.00000000 0.00000000 1.0
Au Au8 1 0.75000000 0.25000000 0.75000000 1.0
Au Au9 1 0.75000000 0.25000000 0.25000000 1.0
Au Au10 1 0.75000000 0.75000000 0.25000000 1.0
Au Au11 1 0.75000000 0.75000000 0.75000000 1.0
Au Au12 1 0.25000000 0.25000000 0.25000000 1.0
Au Au13 1 0.25000000 0.25000000 0.75000000 1.0
Au Au14 1 0.25000000 0.75000000 0.75000000 1.0
Au Au15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.720475975305719,
1.9236670101937592,
4.712002609999998
],
[
4.080713962958577,
2.88550051529064,
7.0680039149999985
],
[
1.3602379876528605,
0.9618335050968789,
2.3560013049999995
]
] |
[
[
4.080713962958578,
0,
2.356001305
],
[
1.3602379876528585,
3.847334020387521,
2.356001305
],
[
0,
0,
4.712002609999999
]
] |
[
40,
13,
79,
79
] |
[
1,
1,
1
] | -0.534098
| 0
| 0
| 225
| 225
|
[
"Zr",
"Al",
"Au"
] |
mp-1187821
|
mp-1187821
|
YbAg3
|
# generated using pymatgen
data_YbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89618837
_cell_length_b 4.89618837
_cell_length_c 4.89618837
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg3
_chemical_formula_sum 'Yb1 Ag3'
_cell_volume 82.99641942
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1
Ag Ag1 1 0.25000000 0.25000000 0.25000000 1
Ag Ag2 1 0.75000000 0.75000000 0.75000000 1
Ag Ag3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_YbAg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92425600
_cell_length_b 6.92425600
_cell_length_c 6.92425600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbAg3
_chemical_formula_sum 'Yb4 Ag12'
_cell_volume 331.98567721
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb2 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb3 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag4 1 0.75000000 0.25000000 0.75000000 1.0
Ag Ag5 1 0.75000000 0.25000000 0.25000000 1.0
Ag Ag6 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag7 1 0.75000000 0.75000000 0.25000000 1.0
Ag Ag8 1 0.75000000 0.75000000 0.75000000 1.0
Ag Ag9 1 0.00000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.25000000 0.25000000 0.25000000 1.0
Ag Ag11 1 0.25000000 0.25000000 0.75000000 1.0
Ag Ag12 1 0.50000000 0.50000000 0.50000000 1.0
Ag Ag13 1 0.25000000 0.75000000 0.75000000 1.0
Ag Ag14 1 0.25000000 0.75000000 0.25000000 1.0
Ag Ag15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.24022351013392,
2.9982907977623214,
7.3442825549999995
],
[
1.413407836711307,
0.9994302659207742,
2.448094185
],
[
2.8268156734226135,
1.9988605318415475,
4.896188369999999
]
] |
[
[
4.240223510133921,
0,
2.448094185
],
[
1.4134078367113063,
3.997721063683095,
2.448094185
],
[
0,
0,
4.896188369999999
]
] |
[
70,
47,
47,
47
] |
[
1,
1,
1
] | -0.276731
| 0
| 0.031331
| 225
| 225
|
[
"Ag",
"Yb"
] |
mp-975271
|
mp-975271
|
RbTi5Se8
|
# generated using pymatgen
data_RbTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.68450558
_cell_length_b 9.68450558
_cell_length_c 9.23866926
_cell_angle_alpha 75.53687353
_cell_angle_beta 75.53687353
_cell_angle_gamma 21.71194766
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTi5Se8
_chemical_formula_sum 'Rb1 Ti5 Se8'
_cell_volume 310.01166516
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Ti Ti1 1 0.00000000 0.00000000 0.00000000 1
Ti Ti2 1 0.34250900 0.34250900 0.00208500 1
Ti Ti3 1 0.29211500 0.29211500 0.34709000 1
Ti Ti4 1 0.70788500 0.70788500 0.65291000 1
Ti Ti5 1 0.65749100 0.65749100 0.99791500 1
Se Se6 1 0.42602100 0.42602100 0.17392900 1
Se Se7 1 0.91146200 0.91146200 0.82653000 1
Se Se8 1 0.83816500 0.83816500 0.49791500 1
Se Se9 1 0.75586300 0.75586300 0.16732400 1
Se Se10 1 0.24413700 0.24413700 0.83267600 1
Se Se11 1 0.16183500 0.16183500 0.50208500 1
Se Se12 1 0.08853800 0.08853800 0.17347000 1
Se Se13 1 0.57397900 0.57397900 0.82607100 1
|
# generated using pymatgen
data_RbTi5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 19.02237799
_cell_length_b 3.64797600
_cell_length_c 9.23866926
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.73258797
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbTi5Se8
_chemical_formula_sum 'Rb2 Ti10 Se16'
_cell_volume 620.02332954
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Rb Rb1 1 0.50000000 0.00000000 0.50000000 1.0
Ti Ti2 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti3 1 0.65749100 0.00000000 0.00208500 1.0
Ti Ti4 1 0.70788500 0.00000000 0.34709000 1.0
Ti Ti5 1 0.79211500 0.50000000 0.65291000 1.0
Ti Ti6 1 0.84250900 0.50000000 0.99791500 1.0
Ti Ti7 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti8 1 0.15749100 0.50000000 0.00208500 1.0
Ti Ti9 1 0.20788500 0.50000000 0.34709000 1.0
Ti Ti10 1 0.29211500 0.00000000 0.65291000 1.0
Ti Ti11 1 0.34250900 0.00000000 0.99791500 1.0
Se Se12 1 0.57397900 0.00000000 0.17392900 1.0
Se Se13 1 0.58853800 0.50000000 0.82653000 1.0
Se Se14 1 0.66183500 0.50000000 0.49791500 1.0
Se Se15 1 0.74413700 0.50000000 0.16732400 1.0
Se Se16 1 0.75586300 0.00000000 0.83267600 1.0
Se Se17 1 0.83816500 0.00000000 0.50208500 1.0
Se Se18 1 0.91146200 0.00000000 0.17347000 1.0
Se Se19 1 0.92602100 0.50000000 0.82607100 1.0
Se Se20 1 0.07397900 0.50000000 0.17392900 1.0
Se Se21 1 0.08853800 0.00000000 0.82653000 1.0
Se Se22 1 0.16183500 0.00000000 0.49791500 1.0
Se Se23 1 0.24413700 0.00000000 0.16732400 1.0
Se Se24 1 0.25586300 0.50000000 0.83267600 1.0
Se Se25 1 0.33816500 0.50000000 0.50208500 1.0
Se Se26 1 0.41146200 0.50000000 0.17347000 1.0
Se Se27 1 0.42602100 0.00000000 0.82607100 1.0
|
[
[
1.570095007911674,
4.467465999083886,
-1.4972420837265659
],
[
0,
0,
0
],
[
2.3546643509468375,
0.018629333216179853,
2.5938962933520604
],
[
2.3825454843466742,
3.1012255472440518,
2.7392825181148734
],
[
0.7576445314766738,
5.833706450923721,
3.950738894431993
],
[
0.785525664876511,
8.91630266495159,
4.096125119194803
],
[
1.979425568867752,
1.554043787509322,
0.6372129287011624
],
[
-0.04853590443991447,
7.384989344445608,
-0.25309056883638087
],
[
0.35947698340908635,
4.448836665867706,
1.8744934345917401
],
[
0.8006263836006668,
1.495028561661424,
4.174867846580592
],
[
2.339563632222681,
7.439903436506346,
2.515153565966273
],
[
2.780713032414262,
4.486095332300065,
4.8155279779551226
],
[
3.1887259202632627,
1.5499426537221634,
6.943111981383248
],
[
1.160764446955596,
7.380888210658449,
6.052808483845703
]
] |
[
[
3.5826908126624497,
0,
-0.687062894996932
],
[
-0.4425007968391019,
8.934931998167771,
-2.3074212724562018
],
[
0,
0,
9.684505579999998
]
] |
[
37,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.480373
| 0
| 0
| 12
| 12
|
[
"Rb",
"Se",
"Ti"
] |
mp-1227481
|
mp-1227481
|
Ca2NdRuO6
|
# generated using pymatgen
data_Ca2NdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61089468
_cell_length_b 5.90082600
_cell_length_c 8.11438503
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.06092293
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NdRuO6
_chemical_formula_sum 'Ca4 Nd2 Ru2 O12'
_cell_volume 268.65831786
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50043200 0.00371200 0.49963700 1
Ca Ca1 1 0.00043200 0.49628800 0.99963700 1
Ca Ca2 1 0.98522600 0.05907900 0.24538300 1
Ca Ca3 1 0.48522600 0.44092100 0.74538300 1
Nd Nd4 1 0.01643300 0.93985300 0.75421000 1
Nd Nd5 1 0.51643300 0.56014700 0.25421000 1
Ru Ru6 1 0.00015700 0.49944100 0.50080800 1
Ru Ru7 1 0.50015700 0.00055900 0.00080800 1
O O8 1 0.16978200 0.21617600 0.56867600 1
O O9 1 0.66978200 0.28382400 0.06867600 1
O O10 1 0.82610600 0.78013700 0.43235600 1
O O11 1 0.32610600 0.71986300 0.93235600 1
O O12 1 0.11637400 0.44891800 0.27046200 1
O O13 1 0.61637400 0.05108200 0.77046200 1
O O14 1 0.88706300 0.55158000 0.72943100 1
O O15 1 0.38706300 0.94842000 0.22943100 1
O O16 1 0.28803200 0.67940900 0.55178500 1
O O17 1 0.78803200 0.82059100 0.05178500 1
O O18 1 0.71039500 0.32347400 0.44725300 1
O O19 1 0.21039500 0.17652600 0.94725300 1
|
# generated using pymatgen
data_Ca2NdRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61089468
_cell_length_b 5.90082600
_cell_length_c 9.86045441
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.62166920
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2NdRuO6
_chemical_formula_sum 'Ca4 Nd2 Ru2 O12'
_cell_volume 268.65831784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99920500 0.25371200 0.49963700 1.0
Ca Ca1 1 0.99920500 0.74628800 0.99963700 1.0
Ca Ca2 1 0.26015700 0.30907900 0.24538300 1.0
Ca Ca3 1 0.26015700 0.69092100 0.74538300 1.0
Nd Nd4 1 0.73777700 0.18985300 0.75421000 1.0
Nd Nd5 1 0.73777700 0.81014700 0.25421000 1.0
Ru Ru6 1 0.50065100 0.74944100 0.50080800 1.0
Ru Ru7 1 0.50065100 0.25055900 0.00080800 1.0
O O8 1 0.39889400 0.46617600 0.56867600 1.0
O O9 1 0.39889400 0.53382400 0.06867600 1.0
O O10 1 0.60625000 0.03013700 0.43235600 1.0
O O11 1 0.60625000 0.96986300 0.93235600 1.0
O O12 1 0.15408800 0.69891800 0.27046200 1.0
O O13 1 0.15408800 0.30108200 0.77046200 1.0
O O14 1 0.84236800 0.80158000 0.72943100 1.0
O O15 1 0.84236800 0.19842000 0.22943100 1.0
O O16 1 0.26375300 0.92940900 0.55178500 1.0
O O17 1 0.26375300 0.07059100 0.05178500 1.0
O O18 1 0.73685800 0.57347400 0.44725300 1.0
O O19 1 0.73685800 0.42652600 0.94725300 1.0
|
[
[
2.8078696591855477,
0.021903866112,
4.0512613682436
],
[
0.002423905131502516,
2.9285091338880003,
8.11143693088095
],
[
5.527996196967302,
0.348614899254,
1.9852541896333762
],
[
2.7225504429132563,
2.601798100746,
6.045429752270727
],
[
0.09220378015273992,
5.5459090185780004,
6.119852292632651
],
[
2.8976495342067854,
3.305329981422,
2.0596767299953
],
[
0.0008809099667727898,
2.9471144382660004,
4.063748001427282
],
[
2.8063266640208178,
0.0032985617340000003,
0.0035724387899308064
],
[
0.9526283820296076,
1.2756169613760002,
4.61344308573235
],
[
3.758074136083653,
1.6747960386240002,
0.5532675230949995
],
[
4.635191140197142,
4.603452693162,
3.503374426927677
],
[
1.8297453861430968,
4.247786306838001,
7.563549989565027
],
[
0.6529618883645708,
2.648987006268,
2.1939385056123615
],
[
3.458407642418616,
0.301425993732,
6.24814797297501
],
[
4.9772142538568875,
3.25477760508,
5.913591684445267
],
[
2.1717684998028415,
5.59646139492,
1.8593822170826182
],
[
1.6161163028633894,
4.0090742918340005,
4.475677517424387
],
[
4.421562056917434,
4.842164708166,
0.41550195478703617
],
[
3.985949272902447,
1.908763789524,
3.6249447635699177
],
[
1.1805035188484017,
1.041649210476,
7.685120326207269
]
] |
[
[
5.61089150810809,
0,
-0.00596609527470213
],
[
-3.61321383661274e-16,
5.900826,
3.61321383661274e-16
],
[
0,
0,
8.11438503
]
] |
[
20,
20,
20,
20,
60,
60,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.829086
| 0.4993
| 0
| 7
| 7
|
[
"Ca",
"Nd",
"O",
"Ru"
] |
mp-13263
|
mp-13263
|
Ce2Mo2C3
|
# generated using pymatgen
data_Ce2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30763361
_cell_length_b 6.30763361
_cell_length_c 5.78714582
_cell_angle_alpha 66.02479734
_cell_angle_beta 66.02479734
_cell_angle_gamma 30.85861383
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mo2C3
_chemical_formula_sum 'Ce2 Mo2 C3'
_cell_volume 107.09414820
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39584400 0.39584400 0.80662300 1
Ce Ce1 1 0.60415600 0.60415600 0.19337700 1
Mo Mo2 1 0.15893500 0.15893500 0.67538800 1
Mo Mo3 1 0.84106500 0.84106500 0.32461200 1
C C4 1 0.00000000 0.00000000 0.00000000 1
C C5 1 0.25150700 0.25150700 0.26141900 1
C C6 1 0.74849300 0.74849300 0.73858100 1
|
# generated using pymatgen
data_Ce2Mo2C3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16060600
_cell_length_b 3.35628200
_cell_length_c 5.78714582
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.93144350
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Mo2C3
_chemical_formula_sum 'Ce4 Mo4 C6'
_cell_volume 214.18829625
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39584400 0.00000000 0.19337700 1.0
Ce Ce1 1 0.10415600 0.50000000 0.80662300 1.0
Ce Ce2 1 0.89584400 0.50000000 0.19337700 1.0
Ce Ce3 1 0.60415600 0.00000000 0.80662300 1.0
Mo Mo4 1 0.15893500 0.00000000 0.32461200 1.0
Mo Mo5 1 0.34106500 0.50000000 0.67538800 1.0
Mo Mo6 1 0.65893500 0.50000000 0.32461200 1.0
Mo Mo7 1 0.84106500 0.00000000 0.67538800 1.0
C C8 1 0.00000000 0.00000000 0.00000000 1.0
C C9 1 0.25150700 0.00000000 0.73858100 1.0
C C10 1 0.24849300 0.50000000 0.26141900 1.0
C C11 1 0.50000000 0.50000000 0.00000000 1.0
C C12 1 0.75150700 0.50000000 0.73858100 1.0
C C13 1 0.74849300 0.00000000 0.26141900 1.0
|
[
[
1.4311228169629227,
4.233042963420306,
-1.1223360953295973
],
[
1.1551762319805001,
1.0148150364387436,
4.185477566073907
],
[
2.2827734098088968,
3.5443403188088043,
1.963396065536521
],
[
0.30352563913452596,
1.7035176810502461,
1.0997454052077904
],
[
0,
0,
0
],
[
2.251947835697304,
1.3718897904651532,
1.8517076968412776
],
[
0.33435121324611894,
3.875968209393898,
1.2114337739030325
]
] |
[
[
3.2353197350332046,
0,
-0.892936206625891
],
[
-0.6490206860897814,
5.2478579998590495,
-2.3515559326297986
],
[
0,
0,
6.30763361
]
] |
[
58,
58,
42,
42,
6,
6,
6
] |
[
1,
1,
1
] | -0.28716
| 0
| 0
| 12
| 12
|
[
"Ce",
"Mo",
"C"
] |
mp-1113010
|
mp-1113010
|
Cs2LiNdI6
|
# generated using pymatgen
data_Cs2LiNdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66602494
_cell_length_b 8.66602494
_cell_length_c 8.66602494
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiNdI6
_chemical_formula_sum 'Cs2 Li1 Nd1 I6'
_cell_volume 460.19808341
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li2 1 0.50000000 0.50000000 0.50000000 1
Nd Nd3 1 0.00000000 0.00000000 0.00000000 1
I I4 1 0.74592600 0.25407400 0.25407400 1
I I5 1 0.25407400 0.25407400 0.74592600 1
I I6 1 0.25407400 0.74592600 0.74592600 1
I I7 1 0.25407400 0.74592600 0.25407400 1
I I8 1 0.74592600 0.25407400 0.74592600 1
I I9 1 0.74592600 0.74592600 0.25407400 1
|
# generated using pymatgen
data_Cs2LiNdI6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.25561000
_cell_length_b 12.25561000
_cell_length_c 12.25561000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2LiNdI6
_chemical_formula_sum 'Cs8 Li4 Nd4 I24'
_cell_volume 1840.79233456
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Li Li8 1 0.00000000 0.50000000 0.00000000 1.0
Li Li9 1 0.00000000 0.00000000 0.50000000 1.0
Li Li10 1 0.50000000 0.50000000 0.50000000 1.0
Li Li11 1 0.50000000 0.00000000 0.00000000 1.0
Nd Nd12 1 0.00000000 0.00000000 0.00000000 1.0
Nd Nd13 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd14 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd15 1 0.50000000 0.50000000 0.00000000 1.0
I I16 1 0.00000000 0.25407400 0.00000000 1.0
I I17 1 0.75407400 0.50000000 0.00000000 1.0
I I18 1 0.00000000 0.74592600 0.00000000 1.0
I I19 1 0.00000000 0.50000000 0.75407400 1.0
I I20 1 0.00000000 0.50000000 0.24592600 1.0
I I21 1 0.74592600 0.00000000 0.00000000 1.0
I I22 1 0.00000000 0.75407400 0.50000000 1.0
I I23 1 0.75407400 0.00000000 0.50000000 1.0
I I24 1 0.00000000 0.24592600 0.50000000 1.0
I I25 1 0.00000000 0.00000000 0.25407400 1.0
I I26 1 0.00000000 0.00000000 0.74592600 1.0
I I27 1 0.74592600 0.50000000 0.50000000 1.0
I I28 1 0.50000000 0.25407400 0.50000000 1.0
I I29 1 0.25407400 0.50000000 0.50000000 1.0
I I30 1 0.50000000 0.74592600 0.50000000 1.0
I I31 1 0.50000000 0.50000000 0.25407400 1.0
I I32 1 0.50000000 0.50000000 0.74592600 1.0
I I33 1 0.24592600 0.00000000 0.50000000 1.0
I I34 1 0.50000000 0.75407400 0.00000000 1.0
I I35 1 0.25407400 0.00000000 0.00000000 1.0
I I36 1 0.50000000 0.24592600 0.00000000 1.0
I I37 1 0.50000000 0.00000000 0.75407400 1.0
I I38 1 0.50000000 0.00000000 0.24592600 1.0
I I39 1 0.24592600 0.50000000 0.00000000 1.0
|
[
[
2.501665915956506,
1.768944933436103,
4.3330124700000034
],
[
7.504997747869515,
5.3068348003083035,
12.999037410000003
],
[
5.003331831913011,
3.537889866872203,
8.666024940000003
],
[
0,
0,
0
],
[
3.772882447817971,
5.2780080736730275,
6.534824090605562
],
[
2.542433063722932,
1.797771660071377,
8.666024940000002
],
[
6.233781216008048,
1.7977716600713762,
10.79722578939444
],
[
3.772882447817971,
5.2780080736730275,
10.79722578939444
],
[
6.233781216008048,
1.7977716600713762,
6.534824090605563
],
[
7.464230600103087,
5.2780080736730275,
8.666024940000003
]
] |
[
[
7.504997747869515,
0,
4.333012470000001
],
[
2.5016659159565053,
7.075779733744402,
4.333012470000001
],
[
0,
0,
8.66602494
]
] |
[
55,
55,
3,
60,
53,
53,
53,
53,
53,
53
] |
[
1,
1,
1
] | -1.674431
| 2.9749
| 0
| 225
| 225
|
[
"Cs",
"I",
"Li",
"Nd"
] |
mp-1021518
|
mp-1021518
|
CsCr5S8
|
# generated using pymatgen
data_CsCr5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.35077941
_cell_length_b 9.35077941
_cell_length_c 8.91679287
_cell_angle_alpha 77.24123589
_cell_angle_beta 77.24123589
_cell_angle_gamma 21.65228387
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCr5S8
_chemical_formula_sum 'Cs1 Cr5 S8'
_cell_volume 280.30650994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1
Cr Cr1 1 0.00000000 0.00000000 0.00000000 1
Cr Cr2 1 0.66153800 0.66153800 0.01287500 1
Cr Cr3 1 0.33846200 0.33846200 0.98712500 1
Cr Cr4 1 0.70508500 0.70508500 0.66544000 1
Cr Cr5 1 0.29491500 0.29491500 0.33456000 1
S S6 1 0.42522800 0.42522800 0.15241100 1
S S7 1 0.57477200 0.57477200 0.84758900 1
S S8 1 0.90621300 0.90621300 0.85222700 1
S S9 1 0.09378700 0.09378700 0.14777300 1
S S10 1 0.82212400 0.82212400 0.48880800 1
S S11 1 0.17787600 0.17787600 0.51119200 1
S S12 1 0.76133900 0.76133900 0.15712800 1
S S13 1 0.23866100 0.23866100 0.84287200 1
|
# generated using pymatgen
data_CsCr5S8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.36870199
_cell_length_b 3.51270400
_cell_length_c 8.91679287
_cell_angle_alpha 90.00000000
_cell_angle_beta 102.99397287
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsCr5S8
_chemical_formula_sum 'Cs2 Cr10 S16'
_cell_volume 560.61301932
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs1 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr2 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr3 1 0.83846200 0.50000000 0.01287500 1.0
Cr Cr4 1 0.66153800 0.00000000 0.98712500 1.0
Cr Cr5 1 0.79491500 0.50000000 0.66544000 1.0
Cr Cr6 1 0.70508500 0.00000000 0.33456000 1.0
Cr Cr7 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr8 1 0.33846200 0.00000000 0.01287500 1.0
Cr Cr9 1 0.16153800 0.50000000 0.98712500 1.0
Cr Cr10 1 0.29491500 0.00000000 0.66544000 1.0
Cr Cr11 1 0.20508500 0.50000000 0.33456000 1.0
S S12 1 0.57477200 0.00000000 0.15241100 1.0
S S13 1 0.92522800 0.50000000 0.84758900 1.0
S S14 1 0.59378700 0.50000000 0.85222700 1.0
S S15 1 0.90621300 0.00000000 0.14777300 1.0
S S16 1 0.67787600 0.50000000 0.48880800 1.0
S S17 1 0.82212400 0.00000000 0.51119200 1.0
S S18 1 0.73866100 0.50000000 0.15712800 1.0
S S19 1 0.76133900 0.00000000 0.84287200 1.0
S S20 1 0.07477200 0.50000000 0.15241100 1.0
S S21 1 0.42522800 0.00000000 0.84758900 1.0
S S22 1 0.09378700 0.00000000 0.85222700 1.0
S S23 1 0.40621300 0.50000000 0.14777300 1.0
S S24 1 0.17787600 0.00000000 0.48880800 1.0
S S25 1 0.32212400 0.50000000 0.51119200 1.0
S S26 1 0.23866100 0.00000000 0.15712800 1.0
S S27 1 0.26133900 0.50000000 0.84287200 1.0
|
[
[
-0.18829228803171227,
4.344233499787752,
-0.984621798057685
],
[
0,
0,
0
],
[
1.1629075404339575,
0.11186401261953469,
6.081099366343007
],
[
1.9106915580385304,
8.57660298695597,
0.6406470954375486
],
[
0.7669164780801139,
5.781653480197523,
4.010374984025512
],
[
2.3066826203923747,
2.9068135193779807,
2.71137147775504
],
[
1.925673339157953,
1.3242179438723023,
0.7189901248739372
],
[
1.1479257593145356,
7.364249055703201,
6.002756336906617
],
[
0.0026468327788957504,
7.404546165647232,
0.013840870898938313
],
[
3.0709522656935926,
1.2839208339282708,
6.707905590881612
],
[
0.42962731783534,
4.2469921771285035,
2.2466157621414933
],
[
2.6439717806371488,
4.441474822447001,
4.47513069963906
],
[
0.7642523046807217,
1.3652014427092998,
3.9964434352070928
],
[
2.309346793791766,
7.323265556866203,
2.725303026573461
]
] |
[
[
3.4501836745359125,
0,
-0.659789352104074
],
[
-0.37658457606342455,
8.688466999575503,
-1.96924359611537
],
[
0,
0,
9.350779409999998
]
] |
[
55,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.047679
| 0.4197
| 0.040249
| 12
| 12
|
[
"Cr",
"Cs",
"S"
] |
mp-753331
|
mp-753331
|
LiNi2O2F
|
# generated using pymatgen
data_LiNi2O2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95995800
_cell_length_b 2.95995800
_cell_length_c 12.57712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi2O2F
_chemical_formula_sum 'Li2 Ni4 O4 F2'
_cell_volume 110.19260248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.41629900 1
Li Li1 1 0.50000000 0.00000000 0.58370100 1
Ni Ni2 1 0.00000000 0.50000000 0.74969700 1
Ni Ni3 1 0.50000000 0.00000000 0.91535400 1
Ni Ni4 1 0.00000000 0.50000000 0.08464600 1
Ni Ni5 1 0.50000000 0.00000000 0.25030300 1
O O6 1 0.50000000 0.00000000 0.74715900 1
O O7 1 0.00000000 0.50000000 0.91605700 1
O O8 1 0.50000000 0.00000000 0.08394300 1
O O9 1 0.00000000 0.50000000 0.25284100 1
F F10 1 0.50000000 0.00000000 0.42188500 1
F F11 1 0.00000000 0.50000000 0.57811500 1
|
# generated using pymatgen
data_LiNi2O2F
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.95995800
_cell_length_b 2.95995800
_cell_length_c 12.57712400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiNi2O2F
_chemical_formula_sum 'Li2 Ni4 O4 F2'
_cell_volume 110.19260248
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.00000000 0.50000000 0.41629900 1.0
Li Li1 1 0.50000000 0.00000000 0.58370100 1.0
Ni Ni2 1 0.00000000 0.50000000 0.74969700 1.0
Ni Ni3 1 0.50000000 0.00000000 0.91535400 1.0
Ni Ni4 1 0.00000000 0.50000000 0.08464600 1.0
Ni Ni5 1 0.50000000 0.00000000 0.25030300 1.0
O O6 1 0.50000000 0.00000000 0.74715900 1.0
O O7 1 0.00000000 0.50000000 0.91605700 1.0
O O8 1 0.50000000 0.00000000 0.08394300 1.0
O O9 1 0.00000000 0.50000000 0.25284100 1.0
F F10 1 0.50000000 0.00000000 0.42188500 1.0
F F11 1 0.00000000 0.50000000 0.57811500 1.0
|
[
[
-9.062257725776502e-17,
1.479979,
5.235844144075999
],
[
1.479979,
0,
7.341279855924
],
[
-9.062257725776502e-17,
1.479979,
9.429032131427999
],
[
1.479979,
0,
11.512520761895999
],
[
-9.062257725776502e-17,
1.479979,
1.064603238104
],
[
1.479979,
0,
3.148091868572
],
[
1.479979,
0,
9.397111390716
],
[
-9.062257725776502e-17,
1.479979,
11.521362480068
],
[
1.479979,
0,
1.055761519932
],
[
-9.062257725776502e-17,
1.479979,
3.1800126092839998
],
[
1.479979,
0,
5.30609995874
],
[
-9.062257725776502e-17,
1.479979,
7.2710240412600005
]
] |
[
[
2.959958,
0,
1.8124515451553004e-16
],
[
-1.8124515451553004e-16,
2.959958,
1.8124515451553004e-16
],
[
0,
0,
12.577124
]
] |
[
3,
3,
28,
28,
28,
28,
8,
8,
8,
8,
9,
9
] |
[
1,
1,
1
] | -1.815783
| 2.2547
| 0.051589
| 129
| 129
|
[
"F",
"Li",
"Ni",
"O"
] |
mp-1218058
|
mp-1218058
|
SrPrMgRuO6
|
# generated using pymatgen
data_SrPrMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.67837400
_cell_length_b 5.60188300
_cell_length_c 9.69145064
_cell_angle_alpha 54.85727573
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrMgRuO6
_chemical_formula_sum 'Sr2 Pr2 Mg2 Ru2 O12'
_cell_volume 252.08779426
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.22021500 0.24479700 0.25075000 1
Sr Sr1 1 0.77978500 0.24479700 0.75075000 1
Pr Pr2 1 0.29906600 0.76146300 0.75107100 1
Pr Pr3 1 0.70093400 0.76146300 0.25107100 1
Mg Mg4 1 0.75639100 0.49971500 0.00104300 1
Mg Mg5 1 0.24360900 0.49971500 0.50104300 1
Ru Ru6 1 0.75239800 0.00005800 0.49974300 1
Ru Ru7 1 0.24760200 0.00005800 0.99974300 1
O O8 1 0.76324900 0.33116600 0.25631200 1
O O9 1 0.23675100 0.33116600 0.75631200 1
O O10 1 0.72732200 0.69327000 0.74373800 1
O O11 1 0.27267800 0.69327000 0.24373800 1
O O12 1 0.95107300 0.75814900 0.45644200 1
O O13 1 0.04892700 0.75814900 0.95644200 1
O O14 1 0.53296800 0.23468800 0.53637500 1
O O15 1 0.46703200 0.23468800 0.03637500 1
O O16 1 0.03652400 0.15369200 0.54347600 1
O O17 1 0.96347600 0.15369200 0.04347600 1
O O18 1 0.47827600 0.82300300 0.46104900 1
O O19 1 0.52172400 0.82300300 0.96104900 1
|
# generated using pymatgen
data_SrPrMgRuO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.60188300
_cell_length_b 5.67837400
_cell_length_c 9.69145064
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.14272427
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrPrMgRuO6
_chemical_formula_sum 'Sr2 Pr2 Mg2 Ru2 O12'
_cell_volume 252.08779428
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75520300 0.77978500 0.25075000 1.0
Sr Sr1 1 0.75520300 0.22021500 0.75075000 1.0
Pr Pr2 1 0.23853700 0.70093400 0.75107100 1.0
Pr Pr3 1 0.23853700 0.29906600 0.25107100 1.0
Mg Mg4 1 0.50028500 0.24360900 0.00104300 1.0
Mg Mg5 1 0.50028500 0.75639100 0.50104300 1.0
Ru Ru6 1 0.99994200 0.24760200 0.49974300 1.0
Ru Ru7 1 0.99994200 0.75239800 0.99974300 1.0
O O8 1 0.66883400 0.23675100 0.25631200 1.0
O O9 1 0.66883400 0.76324900 0.75631200 1.0
O O10 1 0.30673000 0.27267800 0.74373800 1.0
O O11 1 0.30673000 0.72732200 0.24373800 1.0
O O12 1 0.24185100 0.04892700 0.45644200 1.0
O O13 1 0.24185100 0.95107300 0.95644200 1.0
O O14 1 0.76531200 0.46703200 0.53637500 1.0
O O15 1 0.76531200 0.53296800 0.03637500 1.0
O O16 1 0.84630800 0.96347600 0.54347600 1.0
O O17 1 0.84630800 0.03652400 0.04347600 1.0
O O18 1 0.17699700 0.52172400 0.46104900 1.0
O O19 1 0.17699700 0.47827600 0.96104900 1.0
|
[
[
2.7759842788261273,
1.25046313041,
5.945931702451558
],
[
5.576913634493833,
4.42791086959,
1.9917126112215342
],
[
2.871143052755583,
1.6982085986839999,
1.9812008383404163
],
[
0.07021369708787678,
3.9801654013159995,
5.9354199295704415
],
[
2.8051755645708965,
4.295070988234,
7.924929248660511
],
[
0.004246208903192359,
1.383303011766,
3.9542139783399475
],
[
2.7998145857841483,
4.272397240852,
3.9727486957118434
],
[
5.600743941451854,
1.405976759148,
0.01852960448181952
],
[
3.2909687520179034,
4.334013277126,
5.903369727772586
],
[
0.49003939635019855,
1.3443607228740002,
1.9326544574520221
],
[
2.4480570717232646,
4.130006334428,
2.038068491591675
],
[
5.248986427390969,
1.5483676655719998,
6.00878376191224
],
[
1.2021084627241765,
5.400548195301999,
4.311201403262933
],
[
4.003037818391882,
0.277825804698,
0.35698231203290787
],
[
4.319385983538415,
3.026391634032,
3.6869172867119806
],
[
1.51845662787071,
2.6519823659679997,
7.641136377942004
],
[
3.9054366340642845,
0.207396931976,
3.6294233426567137
],
[
1.1045072783965795,
5.470977068024,
7.583642433886739
],
[
1.5912191706722454,
2.7158300032239993,
4.275837071755077
],
[
4.39214852633995,
2.9625439967759992,
0.32161798052505225
]
] |
[
[
5.601858711335409,
0,
0.016496179090540332
],
[
-3.4770012717307764e-16,
5.678374,
3.4770012717307764e-16
],
[
0,
0,
7.924934361550588
]
] |
[
38,
38,
59,
59,
12,
12,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.772566
| 0.3557
| 0
| 7
| 7
|
[
"Mg",
"O",
"Pr",
"Ru",
"Sr"
] |
mp-1079278
|
mp-1079278
|
Sr(AlAu)2
|
# generated using pymatgen
data_Sr(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52949800
_cell_length_b 4.52949800
_cell_length_c 10.53904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlAu)2
_chemical_formula_sum 'Sr2 Al4 Au4'
_cell_volume 216.22265577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.24939000 1
Sr Sr1 1 0.50000000 0.00000000 0.75061000 1
Al Al2 1 0.00000000 0.00000000 0.50000000 1
Al Al3 1 0.50000000 0.50000000 0.50000000 1
Al Al4 1 0.00000000 0.50000000 0.87488300 1
Al Al5 1 0.50000000 0.00000000 0.12511700 1
Au Au6 1 0.00000000 0.00000000 0.00000000 1
Au Au7 1 0.50000000 0.50000000 0.00000000 1
Au Au8 1 0.00000000 0.50000000 0.62988300 1
Au Au9 1 0.50000000 0.00000000 0.37011700 1
|
# generated using pymatgen
data_Sr(AlAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.52949800
_cell_length_b 4.52949800
_cell_length_c 10.53904000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(AlAu)2
_chemical_formula_sum 'Sr2 Al4 Au4'
_cell_volume 216.22265577
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr Sr0 1 0.00000000 0.50000000 0.24939000 1.0
Sr Sr1 1 0.50000000 0.00000000 0.75061000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
Al Al4 1 0.00000000 0.50000000 0.87488300 1.0
Al Al5 1 0.50000000 0.00000000 0.12511700 1.0
Au Au6 1 0.00000000 0.00000000 0.00000000 1.0
Au Au7 1 0.50000000 0.50000000 0.00000000 1.0
Au Au8 1 0.00000000 0.50000000 0.62988300 1.0
Au Au9 1 0.50000000 0.00000000 0.37011700 1.0
|
[
[
-1.3867588068610846e-16,
2.264749,
2.6283311856
],
[
2.264749,
0,
7.9107088144
],
[
0,
0,
5.26952
],
[
2.264749,
2.264749,
5.26952
],
[
-1.3867588068610846e-16,
2.264749,
9.22042693232
],
[
2.264749,
0,
1.3186130676800003
],
[
0,
0,
0
],
[
2.264749,
2.264749,
2.7735176137221693e-16
],
[
-1.3867588068610846e-16,
2.264749,
6.63836213232
],
[
2.264749,
0,
3.90067786768
]
] |
[
[
4.529498,
0,
2.7735176137221693e-16
],
[
-2.7735176137221693e-16,
4.529498,
2.7735176137221693e-16
],
[
0,
0,
10.53904
]
] |
[
38,
38,
13,
13,
13,
13,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.651976
| 0
| 0
| 129
| 129
|
[
"Al",
"Au",
"Sr"
] |
mp-30385
|
mp-30385
|
Ho2Au
|
# generated using pymatgen
data_Ho2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94829500
_cell_length_b 7.08392800
_cell_length_c 8.91671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Au
_chemical_formula_sum 'Ho8 Au4'
_cell_volume 312.56079987
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48660500 0.17644100 1
Ho Ho1 1 0.75000000 0.51339500 0.82355900 1
Ho Ho2 1 0.25000000 0.98660500 0.32355900 1
Ho Ho3 1 0.75000000 0.01339500 0.67644100 1
Ho Ho4 1 0.75000000 0.64914100 0.41937600 1
Ho Ho5 1 0.25000000 0.35085900 0.58062400 1
Ho Ho6 1 0.75000000 0.14914100 0.08062400 1
Ho Ho7 1 0.25000000 0.85085900 0.91937600 1
Au Au8 1 0.25000000 0.25852800 0.90097600 1
Au Au9 1 0.75000000 0.74147200 0.09902400 1
Au Au10 1 0.25000000 0.75852800 0.59902400 1
Au Au11 1 0.75000000 0.24147200 0.40097600 1
|
# generated using pymatgen
data_Ho2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94829500
_cell_length_b 7.08392800
_cell_length_c 8.91671300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2Au
_chemical_formula_sum 'Ho8 Au4'
_cell_volume 312.56079987
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98660500 0.67644100 1.0
Ho Ho1 1 0.75000000 0.01339500 0.32355900 1.0
Ho Ho2 1 0.25000000 0.48660500 0.82355900 1.0
Ho Ho3 1 0.75000000 0.51339500 0.17644100 1.0
Ho Ho4 1 0.75000000 0.14914100 0.91937600 1.0
Ho Ho5 1 0.25000000 0.85085900 0.08062400 1.0
Ho Ho6 1 0.75000000 0.64914100 0.58062400 1.0
Ho Ho7 1 0.25000000 0.35085900 0.41937600 1.0
Au Au8 1 0.25000000 0.75852800 0.40097600 1.0
Au Au9 1 0.75000000 0.24147200 0.59902400 1.0
Au Au10 1 0.25000000 0.25852800 0.09902400 1.0
Au Au11 1 0.75000000 0.74147200 0.90097600 1.0
|
[
[
1.2370737499999997,
3.4470747844400003,
1.573273758433
],
[
3.7112212499999995,
3.6368532155600004,
7.343439241567
],
[
1.2370737499999995,
6.98903878444,
2.8850827415670004
],
[
3.71122125,
0.09488921556,
6.031630258432999
],
[
3.7112212499999995,
4.598468105848,
3.739455431088001
],
[
1.2370737499999997,
2.485459894152,
5.177257568912
],
[
3.71122125,
1.056504105848,
0.7189010689120002
],
[
1.2370737499999995,
6.027423894152,
8.197811931088
],
[
1.2370737499999997,
1.831393737984,
8.033744411888
],
[
3.7112212499999995,
5.252534262016001,
0.8829685881120005
],
[
1.2370737499999997,
5.373357737984,
5.341325088112
],
[
3.71122125,
1.710570262016,
3.5753879118880003
]
] |
[
[
4.948295,
0,
3.029956816493426e-16
],
[
-4.337654875295156e-16,
7.083928,
4.337654875295156e-16
],
[
0,
0,
8.916713
]
] |
[
67,
67,
67,
67,
67,
67,
67,
67,
79,
79,
79,
79
] |
[
1,
1,
1
] | -0.643596
| 0
| 0
| 62
| 62
|
[
"Au",
"Ho"
] |
mp-1926
|
mp-1926
|
HoFe2
|
# generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11786352
_cell_length_b 5.11786352
_cell_length_c 5.11786352
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe2
_chemical_formula_sum 'Ho2 Fe4'
_cell_volume 94.78750736
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.75000000 0.75000000 1
Ho Ho1 1 0.50000000 0.50000000 0.50000000 1
Fe Fe2 1 0.12500000 0.62500000 0.12500000 1
Fe Fe3 1 0.12500000 0.12500000 0.62500000 1
Fe Fe4 1 0.62500000 0.12500000 0.12500000 1
Fe Fe5 1 0.12500000 0.12500000 0.12500000 1
|
# generated using pymatgen
data_HoFe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.23775200
_cell_length_b 7.23775200
_cell_length_c 7.23775200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoFe2
_chemical_formula_sum 'Ho8 Fe16'
_cell_volume 379.15002951
_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
Ho Ho0 1 0.25000000 0.25000000 0.25000000 1.0
Ho Ho1 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho2 1 0.25000000 0.75000000 0.75000000 1.0
Ho Ho3 1 0.50000000 0.00000000 0.50000000 1.0
Ho Ho4 1 0.75000000 0.25000000 0.75000000 1.0
Ho Ho5 1 0.00000000 0.50000000 0.50000000 1.0
Ho Ho6 1 0.75000000 0.75000000 0.25000000 1.0
Ho Ho7 1 0.00000000 0.00000000 0.00000000 1.0
Fe Fe8 1 0.37500000 0.37500000 0.62500000 1.0
Fe Fe9 1 0.12500000 0.37500000 0.87500000 1.0
Fe Fe10 1 0.37500000 0.12500000 0.87500000 1.0
Fe Fe11 1 0.12500000 0.12500000 0.62500000 1.0
Fe Fe12 1 0.37500000 0.87500000 0.12500000 1.0
Fe Fe13 1 0.12500000 0.87500000 0.37500000 1.0
Fe Fe14 1 0.37500000 0.62500000 0.37500000 1.0
Fe Fe15 1 0.12500000 0.62500000 0.12500000 1.0
Fe Fe16 1 0.87500000 0.37500000 0.12500000 1.0
Fe Fe17 1 0.62500000 0.37500000 0.37500000 1.0
Fe Fe18 1 0.87500000 0.12500000 0.37500000 1.0
Fe Fe19 1 0.62500000 0.12500000 0.12500000 1.0
Fe Fe20 1 0.87500000 0.87500000 0.62500000 1.0
Fe Fe21 1 0.62500000 0.87500000 0.87500000 1.0
Fe Fe22 1 0.87500000 0.62500000 0.87500000 1.0
Fe Fe23 1 0.62500000 0.62500000 0.62500000 1.0
|
[
[
1.4773999404738822,
1.044679516433683,
2.5589317599999992
],
[
2.9547998809477645,
2.0893590328673683,
5.1178635199999984
],
[
5.170899791658589,
3.6563783075178944,
8.956261159999999
],
[
4.432199821421649,
1.5670192746505265,
7.67679528
],
[
5.170899791658589,
3.656378307517895,
6.3973293999999985
],
[
2.954799880947765,
3.6563783075178953,
7.676795279999999
]
] |
[
[
4.432199821421649,
0,
2.5589317599999997
],
[
1.477399940473882,
4.178718065734738,
2.5589317599999997
],
[
0,
0,
5.11786352
]
] |
[
67,
67,
26,
26,
26,
26
] |
[
1,
1,
1
] | -0.099701
| 0
| 0
| 227
| 227
|
[
"Ho",
"Fe"
] |
mp-1104233
|
mp-1104233
|
Ce2Te5
|
# generated using pymatgen
data_Ce2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.81827759
_cell_length_b 21.81827759
_cell_length_c 4.41749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 168.37998324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Te5
_chemical_formula_sum 'Ce4 Te10'
_cell_volume 423.56461507
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.90330400 0.09669600 0.75000000 1
Ce Ce1 1 0.09669600 0.90330400 0.25000000 1
Ce Ce2 1 0.69282400 0.30717600 0.75000000 1
Ce Ce3 1 0.30717600 0.69282400 0.25000000 1
Te Te4 1 0.04189300 0.95810700 0.75000000 1
Te Te5 1 0.95810700 0.04189300 0.25000000 1
Te Te6 1 0.45781600 0.54218400 0.75000000 1
Te Te7 1 0.54218400 0.45781600 0.25000000 1
Te Te8 1 0.24999000 0.75001000 0.75000000 1
Te Te9 1 0.75001000 0.24999000 0.25000000 1
Te Te10 1 0.82660800 0.17339200 0.75000000 1
Te Te11 1 0.17339200 0.82660800 0.25000000 1
Te Te12 1 0.61827400 0.38172600 0.75000000 1
Te Te13 1 0.38172600 0.61827400 0.25000000 1
|
# generated using pymatgen
data_Ce2Te5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.41733200
_cell_length_b 43.41239599
_cell_length_c 4.41749300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Te5
_chemical_formula_sum 'Ce8 Te20'
_cell_volume 847.12922958
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.59669600 0.75000000 1.0
Ce Ce1 1 0.00000000 0.90330400 0.25000000 1.0
Ce Ce2 1 0.50000000 0.80717600 0.75000000 1.0
Ce Ce3 1 0.00000000 0.69282400 0.25000000 1.0
Ce Ce4 1 0.00000000 0.09669600 0.75000000 1.0
Ce Ce5 1 0.50000000 0.40330400 0.25000000 1.0
Ce Ce6 1 0.00000000 0.30717600 0.75000000 1.0
Ce Ce7 1 0.50000000 0.19282400 0.25000000 1.0
Te Te8 1 0.00000000 0.95810700 0.75000000 1.0
Te Te9 1 0.50000000 0.54189300 0.25000000 1.0
Te Te10 1 0.00000000 0.54218400 0.75000000 1.0
Te Te11 1 0.50000000 0.95781600 0.25000000 1.0
Te Te12 1 0.00000000 0.75001000 0.75000000 1.0
Te Te13 1 0.50000000 0.74999000 0.25000000 1.0
Te Te14 1 0.50000000 0.67339200 0.75000000 1.0
Te Te15 1 0.00000000 0.82660800 0.25000000 1.0
Te Te16 1 0.50000000 0.88172600 0.75000000 1.0
Te Te17 1 0.00000000 0.61827400 0.25000000 1.0
Te Te18 1 0.50000000 0.45810700 0.75000000 1.0
Te Te19 1 0.00000000 0.04189300 0.25000000 1.0
Te Te20 1 0.50000000 0.04218400 0.75000000 1.0
Te Te21 1 0.00000000 0.45781600 0.25000000 1.0
Te Te22 1 0.50000000 0.25001000 0.75000000 1.0
Te Te23 1 0.00000000 0.24999000 0.25000000 1.0
Te Te24 1 0.00000000 0.17339200 0.75000000 1.0
Te Te25 1 0.50000000 0.32660800 0.25000000 1.0
Te Te26 1 0.00000000 0.38172600 0.75000000 1.0
Te Te27 1 0.50000000 0.11827400 0.25000000 1.0
|
[
[
3.96969620235321,
3.3131197500000003,
17.194869624265234
],
[
0.42494414281653414,
1.10437325,
4.176241091626508
],
[
3.0447123025018827,
3.3131197500000003,
8.104367173641139
],
[
1.3499280426678613,
1.10437325,
13.266743542250602
],
[
0.18410466798019676,
3.3131197500000003,
1.8093330442987212
],
[
4.210535677189546,
1.10437325,
19.561777671593017
],
[
2.011936664264232,
3.3131197500000003,
19.772792996650136
],
[
2.3827036809055118,
1.10437325,
1.5983177192416045
],
[
1.0986161398889849,
3.3131197500000003,
10.796915182589878
],
[
3.2960242052807582,
1.10437325,
10.574195533301863
],
[
3.6326448664400717,
3.3131197500000003,
13.882416298756562
],
[
0.7619954787296725,
1.10437325,
7.488694417135181
],
[
2.717091864769478,
3.3131197500000003,
4.884598275436908
],
[
1.6775484804002652,
1.10437325,
16.48651244045483
]
] |
[
[
4.394640345169742,
0,
-0.44716687410826506
],
[
1.6912675427528909e-15,
4.417493,
2.70493433135292e-16
],
[
0,
0,
21.818277590000005
]
] |
[
58,
58,
58,
58,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -1.749695
| 0
| 0
| 63
| 63
|
[
"Ce",
"Te"
] |
mp-984725
|
mp-984725
|
BaTl3
|
# generated using pymatgen
data_BaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79493635
_cell_length_b 7.79493635
_cell_length_c 5.26888800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000296
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl3
_chemical_formula_sum 'Ba2 Tl6'
_cell_volume 277.25202838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333300 0.66666700 0.75000000 1
Ba Ba1 1 0.66666700 0.33333300 0.25000000 1
Tl Tl2 1 0.14988200 0.29976300 0.25000000 1
Tl Tl3 1 0.70023700 0.85011800 0.25000000 1
Tl Tl4 1 0.14988200 0.85011800 0.25000000 1
Tl Tl5 1 0.85011800 0.70023700 0.75000000 1
Tl Tl6 1 0.29976300 0.14988200 0.75000000 1
Tl Tl7 1 0.85011800 0.14988200 0.75000000 1
|
# generated using pymatgen
data_BaTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.79493635
_cell_length_b 7.79493635
_cell_length_c 5.26888800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTl3
_chemical_formula_sum 'Ba2 Tl6'
_cell_volume 277.25203672
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.33333333 0.66666667 0.75000000 1.0
Ba Ba1 1 0.66666667 0.33333333 0.25000000 1.0
Tl Tl2 1 0.14988150 0.29976300 0.25000000 1.0
Tl Tl3 1 0.70023700 0.85011850 0.25000000 1.0
Tl Tl4 1 0.14988150 0.85011850 0.25000000 1.0
Tl Tl5 1 0.85011850 0.70023700 0.75000000 1.0
Tl Tl6 1 0.29976300 0.14988150 0.75000000 1.0
Tl Tl7 1 0.85011850 0.14988150 0.75000000 1.0
|
[
[
1.3172220000000017,
4.500408465755155,
2.3249896245664098e-7
],
[
3.9516660000000003,
2.2502042328775773,
3.8974682912494822
],
[
3.9516660000000017,
5.738817366136261,
-2.1449946984429697
],
[
3.9516660000000003,
2.0235839143802434,
-0.000003792926294875906
],
[
3.9516660000000017,
5.738817366136261,
2.144987496461281
],
[
1.3172220000000003,
1.0117953324964708,
6.042463222191414
],
[
1.3172220000000017,
4.727028784252488,
3.8974723166747394
],
[
1.3172220000000003,
1.0117953324964701,
1.7524810272871636
]
] |
[
[
5.268888,
0,
3.2262634121329494e-16
],
[
2.5845184476564058e-15,
6.7506126986327315,
-3.897467826251556
],
[
0,
0,
7.79493635
]
] |
[
56,
56,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.296118
| 0
| 0.002584
| 194
| 194
|
[
"Ba",
"Tl"
] |
mp-1227477
|
mp-1227477
|
Ca2LaTaO6
|
# generated using pymatgen
data_Ca2LaTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70567931
_cell_length_b 5.93742900
_cell_length_c 8.23748300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.09321497
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaTaO6
_chemical_formula_sum 'Ca4 La2 Ta2 O12'
_cell_volume 279.06138438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51232000 0.94879000 0.24556800 1
Ca Ca1 1 0.01232000 0.55121000 0.74556800 1
Ca Ca2 1 0.99926600 0.99709000 0.49956100 1
Ca Ca3 1 0.49926600 0.50291000 0.99956100 1
La La4 1 0.48728400 0.05224000 0.75434800 1
La La5 1 0.98728400 0.44776000 0.25434800 1
Ta Ta6 1 0.49958800 0.50106600 0.50123300 1
Ta Ta7 1 0.99958800 0.99893400 0.00123300 1
O O8 1 0.82837700 0.71595800 0.06744400 1
O O9 1 0.32837700 0.78404200 0.56744400 1
O O10 1 0.17145000 0.28135800 0.93239400 1
O O11 1 0.67145000 0.21864200 0.43239400 1
O O12 1 0.38754000 0.55323500 0.27072100 1
O O13 1 0.88754000 0.94676500 0.77072100 1
O O14 1 0.61354900 0.44930400 0.72934200 1
O O15 1 0.11354900 0.05069600 0.22934200 1
O O16 1 0.78862600 0.67699400 0.44778600 1
O O17 1 0.28862600 0.82300600 0.94778600 1
O O18 1 0.21200000 0.32302400 0.55160300 1
O O19 1 0.71200000 0.17697600 0.05160300 1
|
# generated using pymatgen
data_Ca2LaTaO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.70567931
_cell_length_b 5.93742900
_cell_length_c 10.01289028
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.64534146
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2LaTaO6
_chemical_formula_sum 'Ca4 La2 Ta2 O12'
_cell_volume 279.06138430
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.73324800 0.19879000 0.24556800 1.0
Ca Ca1 1 0.73324800 0.80121000 0.74556800 1.0
Ca Ca2 1 0.50029500 0.24709000 0.49956100 1.0
Ca Ca3 1 0.50029500 0.75291000 0.99956100 1.0
La La4 1 0.26706400 0.30224000 0.75434800 1.0
La La5 1 0.26706400 0.69776000 0.25434800 1.0
Ta Ta6 1 0.00164500 0.75106600 0.50123300 1.0
Ta Ta7 1 0.00164500 0.24893400 0.00123300 1.0
O O8 1 0.23906700 0.96595800 0.06744400 1.0
O O9 1 0.23906700 0.03404200 0.56744400 1.0
O O10 1 0.76094400 0.53135800 0.93239400 1.0
O O11 1 0.76094400 0.46864200 0.43239400 1.0
O O12 1 0.88318100 0.80323500 0.27072100 1.0
O O13 1 0.88318100 0.19676500 0.77072100 1.0
O O14 1 0.11579300 0.69930400 0.72934200 1.0
O O15 1 0.11579300 0.30069600 0.22934200 1.0
O O16 1 0.65916000 0.92699400 0.44778600 1.0
O O17 1 0.65916000 0.07300600 0.94778600 1.0
O O18 1 0.33960300 0.57302400 0.55160300 1.0
O O19 1 0.33960300 0.42697600 0.05160300 1.0
|
[
[
2.923129755581033,
5.63337326091,
2.018106557558506
],
[
0.07029387607112397,
3.2727702390899998,
6.141489363564023
],
[
5.701483795948699,
5.92015108161,
4.105849446389179
],
[
2.848647916438789,
2.9859924183899995,
8.229232252394697
],
[
2.7802825574222134,
0.31017129096,
6.209405557772814
],
[
5.633118436932123,
2.65854320904,
2.086022751767296
],
[
2.8504851427451934,
2.975043799314,
4.124260834969631
],
[
5.703321022255103,
5.931099700686,
0.000878028964112354
],
[
4.726447254721561,
4.250949791981999,
0.5478793011621338
],
[
1.8736113752116508,
4.655193708018,
4.671262107167651
],
[
0.9782374230839478,
1.670543148582,
7.678988220472707
],
[
3.8310733025938575,
1.298171351418,
3.5556054144671894
],
[
2.2111760334905406,
3.284793532815,
2.226462251784243
],
[
5.06401191300045,
5.621349967185,
6.340562445778724
],
[
3.500709202074851,
2.667710599416,
6.00224698886924
],
[
0.6478733225649415,
0.301003900584,
1.8881467948747586
],
[
4.499641096628764,
4.019603808426,
3.6813090534581843
],
[
1.646805217118854,
4.886539691574,
7.804691859463702
],
[
1.2096024129122014,
1.917932065296,
4.54185242150266
],
[
4.062438292422111,
1.050782434704,
0.418469615497142
]
] |
[
[
5.705671759019819,
0,
-0.009282612011036554
],
[
-3.635626710007335e-16,
5.937429,
3.635626710007335e-16
],
[
0,
0,
8.237483
]
] |
[
20,
20,
20,
20,
57,
57,
73,
73,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.592973
| 4.0074
| 0
| 7
| 7
|
[
"Ca",
"La",
"O",
"Ta"
] |
mp-1217246
|
mp-1217246
|
Ti2FeB2Ru3Rh2
|
# generated using pymatgen
data_Ti2FeB2Ru3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96544500
_cell_length_b 9.10841745
_cell_length_c 9.15723041
_cell_angle_alpha 90.17316536
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeB2Ru3Rh2
_chemical_formula_sum 'Ti4 Fe2 B4 Ru6 Rh4'
_cell_volume 247.34034281
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ti Ti0 1 0.00000000 0.17648200 0.68207800 1
Ti Ti1 1 0.00000000 0.82351800 0.31792200 1
Ti Ti2 1 0.00000000 0.32176200 0.17388500 1
Ti Ti3 1 0.00000000 0.67823800 0.82611500 1
Fe Fe4 1 0.00000000 0.50000000 0.50000000 1
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1
B B6 1 0.00000000 0.62580800 0.12651000 1
B B7 1 0.00000000 0.37419200 0.87349000 1
B B8 1 0.00000000 0.87587000 0.62709900 1
B B9 1 0.00000000 0.12413000 0.37290100 1
Ru Ru10 1 0.50000000 0.78719600 0.07274800 1
Ru Ru11 1 0.50000000 0.21280400 0.92725200 1
Ru Ru12 1 0.50000000 0.57196300 0.28752600 1
Ru Ru13 1 0.50000000 0.42803700 0.71247400 1
Ru Ru14 1 0.50000000 0.07333300 0.21322500 1
Ru Ru15 1 0.50000000 0.92666700 0.78677500 1
Rh Rh16 1 0.50000000 0.00000000 0.50000000 1
Rh Rh17 1 0.50000000 0.50000000 0.00000000 1
Rh Rh18 1 0.50000000 0.71518800 0.57252000 1
Rh Rh19 1 0.50000000 0.28481200 0.42748000 1
|
# generated using pymatgen
data_Ti2FeB2Ru3Rh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.10841745
_cell_length_b 2.96544500
_cell_length_c 9.15723041
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.17316536
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti2FeB2Ru3Rh2
_chemical_formula_sum 'Ti4 Fe2 B4 Ru6 Rh4'
_cell_volume 247.34034293
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.82351800 0.00000000 0.31792200 1.0
Ti Ti1 1 0.17648200 0.00000000 0.68207800 1.0
Ti Ti2 1 0.67823800 0.00000000 0.82611500 1.0
Ti Ti3 1 0.32176200 0.00000000 0.17388500 1.0
Fe Fe4 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe5 1 0.00000000 0.00000000 0.00000000 1.0
B B6 1 0.37419200 0.00000000 0.87349000 1.0
B B7 1 0.62580800 0.00000000 0.12651000 1.0
B B8 1 0.12413000 0.00000000 0.37290100 1.0
B B9 1 0.87587000 0.00000000 0.62709900 1.0
Ru Ru10 1 0.21280400 0.50000000 0.92725200 1.0
Ru Ru11 1 0.78719600 0.50000000 0.07274800 1.0
Ru Ru12 1 0.42803700 0.50000000 0.71247400 1.0
Ru Ru13 1 0.57196300 0.50000000 0.28752600 1.0
Ru Ru14 1 0.92666700 0.50000000 0.78677500 1.0
Ru Ru15 1 0.07333300 0.50000000 0.21322500 1.0
Rh Rh16 1 0.00000000 0.50000000 0.50000000 1.0
Rh Rh17 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh18 1 0.28481200 0.50000000 0.42748000 1.0
Rh Rh19 1 0.71518800 0.50000000 0.57252000 1.0
|
[
[
-9.842880580352519e-17,
1.6074643868265552,
6.2410871400490775
],
[
-4.592983607263486e-16,
7.500911463552266,
2.888614890043042
],
[
-1.7945540855698524e-16,
2.9307292303695904,
1.5834474232669307
],
[
-3.782717579728885e-16,
6.177646620009232,
7.5462546068251894
],
[
-2.788635832649369e-16,
4.554187925189411,
4.5648510150460595
],
[
0,
0,
0
],
[
-3.4903012263172725e-16,
5.70009447417387,
1.1412537387957091
],
[
-2.0869704389814653e-16,
3.4082813762049526,
7.988448291296411
],
[
-4.884964933485206e-16,
7.977753156071299,
5.7183787507706745
],
[
-6.923067318135324e-17,
1.1306226943075233,
3.411323279321445
],
[
1.4827224999999995,
7.170077035914807,
0.6444999673167161
],
[
1.4827224999999997,
1.9382988144640148,
8.485202062775404
],
[
1.4827224999999997,
5.209653976510222,
2.617196616108409
],
[
1.4827224999999997,
3.8987218738686,
6.512505413983711
],
[
1.4827225,
0.6679445262358301,
1.9505317154884656
],
[
1.4827224999999995,
8.440431324142992,
7.179170314603654
],
[
1.4827225,
0,
4.578615205
],
[
1.4827224999999997,
4.554187925189411,
-0.013764189953940189
],
[
1.4827224999999995,
6.514201107680729,
5.223009587363643
],
[
1.4827224999999997,
2.594174742698093,
3.906692442728477
]
] |
[
[
2.965445,
0,
1.8158113636487615e-16
],
[
-5.577271665298738e-16,
9.108375850378822,
-0.027528379907880558
],
[
0,
0,
9.15723041
]
] |
[
22,
22,
22,
22,
26,
26,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.512681
| 0
| 0.034897
| 10
| 10
|
[
"B",
"Fe",
"Rh",
"Ru",
"Ti"
] |
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