ids
stringlengths 4
10
| material_id
stringlengths 4
10
| pretty_formula
stringlengths 1
17
| cif
stringlengths 689
1.73k
| cif.conv
stringlengths 696
5.07k
| pos
listlengths 1
20
| cell
listlengths 3
3
| atomic_numbers
listlengths 1
20
| pbc
listlengths 3
3
| formation_energy_per_atom
float64 -5.15
0.08
| band_gap
float64 0
11.8
| e_above_hull
float64 0
0.08
| spacegroup.number
int64 1
229
| spacegroup.number.conv
int64 1
229
| elements
listlengths 1
7
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-5707
|
mp-5707
|
CsAsF4
|
# generated using pymatgen
data_CsAsF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.90811700
_cell_length_b 6.76546800
_cell_length_c 8.76530569
_cell_angle_alpha 67.41655981
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsF4
_chemical_formula_sum 'Cs2 As2 F8'
_cell_volume 268.74020762
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.30476900 0.68680200 0.21628100 1
Cs Cs1 1 0.80476900 0.31319800 0.78371900 1
As As2 1 0.81012200 0.15448100 0.30841000 1
As As3 1 0.31012200 0.84551900 0.69159000 1
F F4 1 0.79973600 0.98987800 0.16735600 1
F F5 1 0.29973600 0.01012200 0.83264400 1
F F6 1 0.44197300 0.16298000 0.29353600 1
F F7 1 0.94197300 0.83702000 0.70646400 1
F F8 1 0.27981300 0.64123600 0.58586900 1
F F9 1 0.77981300 0.35876400 0.41413100 1
F F10 1 0.36638700 0.61441600 0.87847600 1
F F11 1 0.86638700 0.38558400 0.12152400 1
|
# generated using pymatgen
data_CsAsF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.76546800
_cell_length_b 4.90811700
_cell_length_c 8.76530569
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.58344019
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsAsF4
_chemical_formula_sum 'Cs2 As2 F8'
_cell_volume 268.74020749
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31319800 0.69523100 0.21628100 1.0
Cs Cs1 1 0.68680200 0.19523100 0.78371900 1.0
As As2 1 0.84551900 0.18987800 0.30841000 1.0
As As3 1 0.15448100 0.68987800 0.69159000 1.0
F F4 1 0.01012200 0.20026400 0.16735600 1.0
F F5 1 0.98987800 0.70026400 0.83264400 1.0
F F6 1 0.83702000 0.55802700 0.29353600 1.0
F F7 1 0.16298000 0.05802700 0.70646400 1.0
F F8 1 0.35876400 0.72018700 0.58586900 1.0
F F9 1 0.64123600 0.22018700 0.41413100 1.0
F F10 1 0.38558400 0.63361300 0.87847600 1.0
F F11 1 0.61441600 0.13361300 0.12152400 1.0
|
[
[
3.4122750900269994,
1.9564540601660927,
1.0820392163009598
],
[
0.958216590027,
4.290246302435499,
5.085134098530839
],
[
0.9319434397259996,
5.281703843886534,
0.5065376401330567
],
[
3.386001939726,
0.9649965187150561,
5.660635674698741
],
[
0.982919142888,
0.06322910107025377,
1.4406282031541873
],
[
3.4369776428879995,
6.183471261531337,
4.726545111677611
],
[
2.738861805159,
5.228613137504783,
0.3982440103565516
],
[
0.28480330515899965,
1.018087225096808,
5.768929304475248
],
[
3.534762057879,
2.2410912088883967,
4.203204515849765
],
[
1.0807035578789999,
4.005609153713193,
1.9639687989820331
],
[
3.109846736721,
2.4086277126133724,
6.698312407581585
],
[
0.6557882367209992,
3.838072649988219,
-0.5311390927497863
]
] |
[
[
4.908117,
0,
3.0053548869453546e-16
],
[
-3.8250008021463243e-16,
6.24670036260159,
-2.5981323751682024
],
[
0,
0,
8.76530569
]
] |
[
55,
55,
33,
33,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.724278
| 4.6885
| 0
| 4
| 4
|
[
"As",
"Cs",
"F"
] |
mp-36216
|
mp-36216
|
Ag2S
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23634542
_cell_length_b 4.23634542
_cell_length_c 7.57733700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 110.67334380
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 127.23114418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.50000000 0.50000000 0.50000000 1
Ag Ag2 1 0.87989200 0.12010800 0.25000000 1
Ag Ag3 1 0.12010800 0.87989200 0.75000000 1
S S4 1 0.27971000 0.72029000 0.25000000 1
S S5 1 0.72029000 0.27971000 0.75000000 1
|
# generated using pymatgen
data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.81887001
_cell_length_b 6.96885801
_cell_length_c 7.57733700
_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 254.46228896
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.00000000 1.0
Ag Ag1 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag2 1 0.50000000 0.62010800 0.25000000 1.0
Ag Ag3 1 0.50000000 0.37989200 0.75000000 1.0
Ag Ag4 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag5 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag6 1 0.00000000 0.12010800 0.25000000 1.0
Ag Ag7 1 0.00000000 0.87989200 0.75000000 1.0
S S8 1 0.50000000 0.22029000 0.25000000 1.0
S S9 1 0.50000000 0.77971000 0.75000000 1.0
S S10 1 0.00000000 0.72029000 0.25000000 1.0
S S11 1 0.00000000 0.27971000 0.75000000 1.0
|
[
[
1.3703738616039096,
1.9817801370803534,
7.577337
],
[
1.3703738616039096,
1.9817801370803534,
3.7886685000000004
],
[
-0.8071454729205058,
3.4875049767518136,
5.68300275
],
[
3.547893196128325,
0.47605529740889413,
1.894334250000001
],
[
2.633063610802059,
1.1086474442854912,
5.68300275
],
[
0.1076841124057599,
2.854912829875216,
1.894334250000001
]
] |
[
[
4.23634542,
0,
2.594013429342775e-16
],
[
-1.495597696792181,
3.963560274160707,
2.594013429342775e-16
],
[
0,
0,
7.577337
]
] |
[
47,
47,
47,
47,
16,
16
] |
[
1,
1,
1
] | -0.215271
| 1.1307
| 0.007409
| 63
| 63
|
[
"Ag",
"S"
] |
mp-862783
|
mp-862783
|
KTl3
|
# generated using pymatgen
data_KTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91203585
_cell_length_b 7.91203585
_cell_length_c 5.36794500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999876
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl3
_chemical_formula_sum 'K2 Tl6'
_cell_volume 291.01487455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666700 0.33333300 0.25000000 1
K K1 1 0.33333300 0.66666700 0.75000000 1
Tl Tl2 1 0.85541800 0.14458200 0.75000000 1
Tl Tl3 1 0.28916500 0.14458200 0.75000000 1
Tl Tl4 1 0.85541800 0.71083500 0.75000000 1
Tl Tl5 1 0.14458200 0.85541800 0.25000000 1
Tl Tl6 1 0.71083500 0.85541800 0.25000000 1
Tl Tl7 1 0.14458200 0.28916500 0.25000000 1
|
# generated using pymatgen
data_KTl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.91203585
_cell_length_b 7.91203585
_cell_length_c 5.36794500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KTl3
_chemical_formula_sum 'K2 Tl6'
_cell_volume 291.01487081
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.66666667 0.33333333 0.25000000 1.0
K K1 1 0.33333333 0.66666667 0.75000000 1.0
Tl Tl2 1 0.85541800 0.14458200 0.75000000 1.0
Tl Tl3 1 0.28916400 0.14458200 0.75000000 1.0
Tl Tl4 1 0.85541800 0.71083600 0.75000000 1.0
Tl Tl5 1 0.14458200 0.85541800 0.25000000 1.0
Tl Tl6 1 0.71083600 0.85541800 0.25000000 1.0
Tl Tl7 1 0.14458200 0.28916400 0.25000000 1.0
|
[
[
4.025958750000001,
2.284008042456559,
3.9560178755693087
],
[
1.3419862500000024,
4.568016084913116,
-9.886138174601148e-8
],
[
1.341986250000001,
0.9906793523833627,
1.715906929456685
],
[
1.3419862500000017,
4.870658570578822,
3.9560138635708793
],
[
1.3419862500000004,
0.9906793523833627,
6.196120965626735
],
[
4.025958750000003,
5.861344774986311,
2.2401108472512425
],
[
4.025958750000001,
1.9813655567908521,
0.000003913137048334789
],
[
4.025958750000003,
5.861344774986311,
-2.240103188918807
]
] |
[
[
5.367945,
0,
3.286918331124519e-16
],
[
2.6233445098339772e-15,
6.852024127369672,
-3.956018073292072
],
[
0,
0,
7.91203585
]
] |
[
19,
19,
81,
81,
81,
81,
81,
81
] |
[
1,
1,
1
] | -0.07991
| 0
| 0.014512
| 194
| 194
|
[
"K",
"Tl"
] |
mp-1183448
|
mp-1183448
|
Ca2CdGa
|
# generated using pymatgen
data_Ca2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31596373
_cell_length_b 5.31596373
_cell_length_c 5.31596373
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdGa
_chemical_formula_sum 'Ca2 Cd1 Ga1'
_cell_volume 106.22604910
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.50000000 0.50000000 0.50000000 1
Ga Ga3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ca2CdGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.51790800
_cell_length_b 7.51790800
_cell_length_c 7.51790800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2CdGa
_chemical_formula_sum 'Ca8 Cd4 Ga4'
_cell_volume 424.90419710
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.25000000 0.25000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.75000000 1.0
Ca Ca2 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca3 1 0.75000000 0.75000000 0.25000000 1.0
Ca Ca4 1 0.25000000 0.25000000 0.75000000 1.0
Ca Ca5 1 0.25000000 0.25000000 0.25000000 1.0
Ca Ca6 1 0.25000000 0.75000000 0.25000000 1.0
Ca Ca7 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd8 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd11 1 0.50000000 0.00000000 0.00000000 1.0
Ga Ga12 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga13 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga14 1 0.50000000 0.00000000 0.50000000 1.0
Ga Ga15 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.5345865452588932,
1.0851165524702,
2.657981865
],
[
4.60375963577668,
3.2553496574106013,
7.973945594999999
],
[
3.0691730905177868,
2.170233104940401,
5.315963729999999
],
[
0,
0,
0
]
] |
[
[
4.603759635776681,
0,
2.6579818649999996
],
[
1.5345865452588925,
4.340466209880802,
2.657981864999999
],
[
0,
0,
5.31596373
]
] |
[
20,
20,
48,
31
] |
[
1,
1,
1
] | -0.399897
| 0
| 0.015127
| 225
| 225
|
[
"Ca",
"Cd",
"Ga"
] |
mp-755278
|
mp-755278
|
Li2VCrO4
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28622195
_cell_length_b 5.75374000
_cell_length_c 5.28615352
_cell_angle_alpha 89.99896376
_cell_angle_beta 66.01585593
_cell_angle_gamma 90.00148374
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 146.89907171
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49998400 0.25000800 0.00001100 1
Li Li1 1 0.00002100 0.74998800 0.49999400 1
Li Li2 1 0.49997800 0.00223400 0.50001800 1
Li Li3 1 0.00002600 0.49776100 0.99998300 1
V V4 1 0.00007600 0.99773800 0.99994600 1
V V5 1 0.49991300 0.50225600 0.50004800 1
Cr Cr6 1 0.50013500 0.75003800 0.00001000 1
Cr Cr7 1 0.99985000 0.24998200 0.49997800 1
O O8 1 0.77020000 0.24999600 0.27021800 1
O O9 1 0.26975200 0.75000100 0.76973200 1
O O10 1 0.22973900 0.24999700 0.72974200 1
O O11 1 0.73032100 0.75000300 0.23031800 1
O O12 1 0.23513300 0.99976600 0.23515200 1
O O13 1 0.73516700 0.50023400 0.73515000 1
O O14 1 0.26484200 0.50023400 0.26485500 1
O O15 1 0.76486200 0.99976300 0.76484600 1
|
# generated using pymatgen
data_Li2VCrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07049433
_cell_length_b 4.07049433
_cell_length_c 8.86594331
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2VCrO4
_chemical_formula_sum 'Li4 V2 Cr2 O8'
_cell_volume 146.89914153
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.00000000 0.25000000 1.0
Li Li2 1 0.50000000 0.50000000 0.00000000 1.0
Li Li3 1 0.00000000 0.50000000 0.75000000 1.0
V V4 1 0.50000000 0.00000000 0.75000000 1.0
V V5 1 0.00000000 0.50000000 0.25000000 1.0
Cr Cr6 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr7 1 0.00000000 0.00000000 0.00000000 1.0
O O8 1 0.50000000 0.50000000 0.26997975 1.0
O O9 1 0.50000000 0.50000000 0.73002025 1.0
O O10 1 0.00000000 0.50000000 0.48515475 1.0
O O11 1 0.50000000 0.00000000 0.51484525 1.0
O O12 1 0.00000000 0.00000000 0.76997975 1.0
O O13 1 0.00000000 0.00000000 0.23002025 1.0
O O14 1 0.50000000 0.00000000 0.98515475 1.0
O O15 1 0.00000000 0.50000000 0.01484525 1.0
|
[
[
2.643171917570567,
0.000053127099920829614,
1.4385494795555576
],
[
4.211755904716949,
2.4148391997914675,
4.3154206466161185
],
[
1.5688206684865587,
2.4149551134640217,
0.012970108443386617
],
[
3.1373851844368206,
4.829654250901153,
2.8642198680572495
],
[
3.137200376565879,
4.829475550655966,
5.740957521655251
],
[
1.5690998108376777,
2.4151000055547143,
2.8899667024895477
],
[
2.642375846792235,
0.00004829736356414267,
4.315592070989143
],
[
-1.0735277197837982,
2.4147619240097655,
1.4383792532678659
],
[
0.6341466996443028,
1.3050816987588871,
1.4384692770091618
],
[
2.2063022615494736,
3.717602625099273,
4.315484309124302
],
[
2.503747807026575,
3.5244614682060686,
1.4385929484388613
],
[
0.930690505153794,
1.1123752181377604,
4.315381197724476
],
[
3.5379771901512145,
1.1357221636846908,
5.752520811161267
],
[
-0.17967714330181866,
3.550580682421584,
2.8783229123993195
],
[
3.3171049213230464,
1.2791798226794104,
2.8783423342684022
],
[
-0.4004603638717588,
3.6940045332618094,
5.752481674893725
]
] |
[
[
5.286221948227502,
0,
0.00013689278725055143
],
[
-2.148735850529487,
4.829736356419212,
0.00009560431448472197
],
[
0,
0,
5.7537400000000005
]
] |
[
3,
3,
3,
3,
23,
23,
24,
24,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.415244
| 0.7605
| 0.035958
| 119
| 119
|
[
"Cr",
"Li",
"O",
"V"
] |
mp-1019359
|
mp-1019359
|
ThSbSe
|
# generated using pymatgen
data_ThSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29059300
_cell_length_b 4.29059300
_cell_length_c 8.79834300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSbSe
_chemical_formula_sum 'Th2 Sb2 Se2'
_cell_volume 161.97035294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.71289500 1
Th Th1 1 0.50000000 0.00000000 0.28710500 1
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1
Se Se4 1 0.00000000 0.50000000 0.36644600 1
Se Se5 1 0.50000000 0.00000000 0.63355400 1
|
# generated using pymatgen
data_ThSbSe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29059300
_cell_length_b 4.29059300
_cell_length_c 8.79834300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThSbSe
_chemical_formula_sum 'Th2 Sb2 Se2'
_cell_volume 161.97035294
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Th Th0 1 0.00000000 0.50000000 0.71289500 1.0
Th Th1 1 0.50000000 0.00000000 0.28710500 1.0
Sb Sb2 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb3 1 0.50000000 0.50000000 0.00000000 1.0
Se Se4 1 0.00000000 0.50000000 0.36644600 1.0
Se Se5 1 0.50000000 0.00000000 0.63355400 1.0
|
[
[
-1.31361524597351e-16,
2.1452965,
6.272294732984999
],
[
2.1452965,
0,
2.5260482670149997
],
[
0,
0,
0
],
[
2.1452965,
2.1452965,
2.62723049194702e-16
],
[
-1.31361524597351e-16,
2.1452965,
3.2241175989779998
],
[
2.1452965,
0,
5.574225401021999
]
] |
[
[
4.290593,
0,
2.62723049194702e-16
],
[
-2.62723049194702e-16,
4.290593,
2.62723049194702e-16
],
[
0,
0,
8.798343
]
] |
[
90,
90,
51,
51,
34,
34
] |
[
1,
1,
1
] | -1.480678
| 0
| 0
| 129
| 129
|
[
"Th",
"Sb",
"Se"
] |
mp-559584
|
mp-559584
|
LiCaNiF6
|
# generated using pymatgen
data_LiCaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14801408
_cell_length_b 5.14801408
_cell_length_c 9.87019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000108
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaNiF6
_chemical_formula_sum 'Li2 Ca2 Ni2 F12'
_cell_volume 226.53521591
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.25000000 1
Li Li1 1 0.66666700 0.33333300 0.75000000 1
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1
Ni Ni4 1 0.33333300 0.66666700 0.75000000 1
Ni Ni5 1 0.66666700 0.33333300 0.25000000 1
F F6 1 0.36676800 0.01890600 0.14031700 1
F F7 1 0.63323200 0.65213800 0.64031700 1
F F8 1 0.34786200 0.98109400 0.64031700 1
F F9 1 0.01890600 0.36676800 0.64031700 1
F F10 1 0.98109400 0.63323200 0.35968300 1
F F11 1 0.98109400 0.34786200 0.14031700 1
F F12 1 0.65213800 0.63323200 0.14031700 1
F F13 1 0.65213800 0.01890600 0.35968300 1
F F14 1 0.01890600 0.65213800 0.85968300 1
F F15 1 0.36676800 0.34786200 0.35968300 1
F F16 1 0.63323200 0.98109400 0.85968300 1
F F17 1 0.34786200 0.36676800 0.85968300 1
|
# generated using pymatgen
data_LiCaNiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14801408
_cell_length_b 5.14801408
_cell_length_c 9.87019300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCaNiF6
_chemical_formula_sum 'Li2 Ca2 Ni2 F12'
_cell_volume 226.53521802
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.33333333 0.66666667 0.25000000 1.0
Li Li1 1 0.66666667 0.33333333 0.75000000 1.0
Ca Ca2 1 0.00000000 0.00000000 0.00000000 1.0
Ca Ca3 1 0.00000000 0.00000000 0.50000000 1.0
Ni Ni4 1 0.33333333 0.66666667 0.75000000 1.0
Ni Ni5 1 0.66666667 0.33333333 0.25000000 1.0
F F6 1 0.36676800 0.01890600 0.14031700 1.0
F F7 1 0.63323200 0.65213800 0.64031700 1.0
F F8 1 0.34786200 0.98109400 0.64031700 1.0
F F9 1 0.01890600 0.36676800 0.64031700 1.0
F F10 1 0.98109400 0.63323200 0.35968300 1.0
F F11 1 0.98109400 0.34786200 0.14031700 1.0
F F12 1 0.65213800 0.63323200 0.14031700 1.0
F F13 1 0.65213800 0.01890600 0.35968300 1.0
F F14 1 0.01890600 0.65213800 0.85968300 1.0
F F15 1 0.36676800 0.34786200 0.35968300 1.0
F F16 1 0.63323200 0.98109400 0.85968300 1.0
F F17 1 0.34786200 0.36676800 0.85968300 1.0
|
[
[
2.5740069979814093,
1.4861036655264734,
7.402644750000001
],
[
1.0554468425302581e-16,
2.9722073310529473,
2.467548250000001
],
[
0,
0,
0
],
[
0,
0,
4.9350965
],
[
2.5740069979814093,
1.4861036655264734,
2.467548250000001
],
[
1.0554468425302581e-16,
2.9722073310529473,
7.402644750000001
],
[
1.581279423041927,
2.907434016687311,
8.485237128819001
],
[
1.8394626209674543,
0.0842888277013303,
3.5501406288190003
],
[
1.7272719519534367,
2.8231451889859804,
3.550140628819001
],
[
4.155286421023336,
1.5508769798921105,
3.5501406288190016
],
[
-1.5812794230419274,
2.907434016687311,
6.320052371181001
],
[
-0.8467350460279721,
1.6351658075934414,
8.485237128819
],
[
-0.7345443770139546,
4.37402216887809,
8.485237128819001
],
[
0.8467350460279724,
1.635165807593441,
6.320052371181001
],
[
3.420742044009381,
2.82314518898598,
1.384955871181003
],
[
0.7345443770139548,
4.37402216887809,
6.320052371181002
],
[
0.9927275749394818,
1.5508769798921105,
1.384955871181
],
[
3.3085513749953637,
0.08428882770133045,
1.3849558711810024
]
] |
[
[
5.148013995962818,
0,
1.4583136769881777e-15
],
[
-2.574006997981409,
4.458310996579421,
3.1522494825187533e-16
],
[
0,
0,
9.870193
]
] |
[
3,
3,
20,
20,
28,
28,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.985715
| 0
| 0
| 163
| 163
|
[
"Ca",
"F",
"Li",
"Ni"
] |
mp-1112455
|
mp-1112455
|
K2NdAgBr6
|
# generated using pymatgen
data_K2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.10379727
_cell_length_b 8.10379727
_cell_length_c 8.10379727
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NdAgBr6
_chemical_formula_sum 'K2 Nd1 Ag1 Br6'
_cell_volume 376.31428550
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00000000 0.00000000 0.00000000 1
Br Br4 1 0.75090200 0.24909800 0.24909800 1
Br Br5 1 0.24909800 0.24909800 0.75090200 1
Br Br6 1 0.24909800 0.75090200 0.75090200 1
Br Br7 1 0.24909800 0.75090200 0.24909800 1
Br Br8 1 0.75090200 0.24909800 0.75090200 1
Br Br9 1 0.75090200 0.75090200 0.24909800 1
|
# generated using pymatgen
data_K2NdAgBr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.46050001
_cell_length_b 11.46050001
_cell_length_c 11.46050001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NdAgBr6
_chemical_formula_sum 'K8 Nd4 Ag4 Br24'
_cell_volume 1505.25714434
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Nd Nd8 1 0.00000000 0.50000000 0.00000000 1.0
Nd Nd9 1 0.00000000 0.00000000 0.50000000 1.0
Nd Nd10 1 0.50000000 0.50000000 0.50000000 1.0
Nd Nd11 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 0.24909800 0.00000000 1.0
Br Br17 1 0.74909800 0.50000000 0.00000000 1.0
Br Br18 1 0.00000000 0.75090200 0.00000000 1.0
Br Br19 1 0.00000000 0.50000000 0.74909800 1.0
Br Br20 1 0.00000000 0.50000000 0.25090200 1.0
Br Br21 1 0.75090200 0.00000000 0.00000000 1.0
Br Br22 1 0.00000000 0.74909800 0.50000000 1.0
Br Br23 1 0.74909800 0.00000000 0.50000000 1.0
Br Br24 1 0.00000000 0.25090200 0.50000000 1.0
Br Br25 1 0.00000000 0.00000000 0.24909800 1.0
Br Br26 1 0.00000000 0.00000000 0.75090200 1.0
Br Br27 1 0.75090200 0.50000000 0.50000000 1.0
Br Br28 1 0.50000000 0.24909800 0.50000000 1.0
Br Br29 1 0.24909800 0.50000000 0.50000000 1.0
Br Br30 1 0.50000000 0.75090200 0.50000000 1.0
Br Br31 1 0.50000000 0.50000000 0.24909800 1.0
Br Br32 1 0.50000000 0.50000000 0.75090200 1.0
Br Br33 1 0.25090200 0.00000000 0.50000000 1.0
Br Br34 1 0.50000000 0.74909800 0.00000000 1.0
Br Br35 1 0.24909800 0.00000000 0.00000000 1.0
Br Br36 1 0.50000000 0.25090200 0.00000000 1.0
Br Br37 1 0.50000000 0.00000000 0.74909800 1.0
Br Br38 1 0.50000000 0.00000000 0.25090200 1.0
Br Br39 1 0.25090200 0.50000000 0.00000000 1.0
|
[
[
2.3393647676463236,
1.6541806908716101,
4.051898634999999
],
[
7.01809430293898,
4.962542072614831,
12.155695905
],
[
4.6787295352926535,
3.3083613817432194,
8.103797269999998
],
[
0,
0,
0
],
[
3.504826937428656,
4.968510356547495,
6.07053832736246
],
[
2.3309243395646577,
1.6482124069389457,
8.10379727
],
[
5.852632133156649,
1.6482124069389457,
10.137056212637539
],
[
3.5048269374286543,
4.968510356547494,
10.137056212637537
],
[
5.85263213315665,
1.6482124069389463,
6.070538327362459
],
[
7.026534731020645,
4.968510356547496,
8.10379727
]
] |
[
[
7.018094302938981,
0,
4.051898635000001
],
[
2.339364767646326,
6.6167227634864405,
4.051898635000001
],
[
0,
0,
8.10379727
]
] |
[
19,
19,
60,
47,
35,
35,
35,
35,
35,
35
] |
[
1,
1,
1
] | -1.811625
| 3.2269
| 0.077495
| 225
| 225
|
[
"Ag",
"Br",
"K",
"Nd"
] |
mp-1215958
|
mp-1215958
|
YFeCo
|
# generated using pymatgen
data_YFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11866107
_cell_length_b 5.11866107
_cell_length_c 5.11866107
_cell_angle_alpha 88.70830664
_cell_angle_beta 61.68949859
_cell_angle_gamma 120.21246942
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeCo
_chemical_formula_sum 'Y2 Fe2 Co2'
_cell_volume 95.83191875
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.74935100 0.75064900 1
Y Y1 1 0.00000000 0.00064900 0.99935100 1
Fe Fe2 1 0.25000000 0.87500000 0.37500000 1
Fe Fe3 1 0.75000000 0.37500000 0.37500000 1
Co Co4 1 0.75000000 0.37500000 0.87500000 1
Co Co5 1 0.25000000 0.37500000 0.37500000 1
|
# generated using pymatgen
data_YFeCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.10221383
_cell_length_b 5.24881404
_cell_length_c 7.15682400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YFeCo
_chemical_formula_sum 'Y4 Fe4 Co4'
_cell_volume 191.66383758
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.50000000 0.75000000 0.62564900 1.0
Y Y1 1 0.00000000 0.75000000 0.87435100 1.0
Y Y2 1 0.00000000 0.25000000 0.12564900 1.0
Y Y3 1 0.50000000 0.25000000 0.37435100 1.0
Fe Fe4 1 0.75000000 0.75000000 0.25000000 1.0
Fe Fe5 1 0.25000000 0.75000000 0.25000000 1.0
Fe Fe6 1 0.25000000 0.25000000 0.75000000 1.0
Fe Fe7 1 0.75000000 0.25000000 0.75000000 1.0
Co Co8 1 0.00000000 0.50000000 0.50000000 1.0
Co Co9 1 0.00000000 0.00000000 0.50000000 1.0
Co Co10 1 0.50000000 0.00000000 0.00000000 1.0
Co Co11 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.4944799054573705,
1.055386957453746,
2.5190262869609024
],
[
4.421502610742408,
0.0027469155342769516,
2.5461568470819267
],
[
3.7315329898407987,
2.6453346824700565,
6.305683529797318
],
[
1.5198483297090681,
2.645334682470057,
5.034228668735367
],
[
2.957991258099889,
0.5290669364940122,
5.091922102021415
],
[
3.7315329898407983,
2.645334682470057,
3.746352994797318
]
] |
[
[
4.423369320263459,
0,
2.542909722123902
],
[
1.5470834634818185,
4.23253549195209,
2.427522855551807
],
[
0,
0,
5.11866107
]
] |
[
39,
39,
26,
26,
27,
27
] |
[
1,
1,
1
] | -0.144256
| 0
| 0
| 74
| 74
|
[
"Co",
"Fe",
"Y"
] |
mp-755323
|
mp-755323
|
DyClO
|
# generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91018900
_cell_length_b 3.91018900
_cell_length_c 6.72364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyClO
_chemical_formula_sum 'Dy2 Cl2 O2'
_cell_volume 102.80167949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.16686600 1
Dy Dy1 1 0.50000000 0.00000000 0.83313400 1
Cl Cl2 1 0.00000000 0.50000000 0.62776600 1
Cl Cl3 1 0.50000000 0.00000000 0.37223400 1
O O4 1 0.00000000 0.00000000 0.00000000 1
O O5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_DyClO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91018900
_cell_length_b 3.91018900
_cell_length_c 6.72364400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyClO
_chemical_formula_sum 'Dy2 Cl2 O2'
_cell_volume 102.80167949
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.50000000 0.16686600 1.0
Dy Dy1 1 0.50000000 0.00000000 0.83313400 1.0
Cl Cl2 1 0.00000000 0.50000000 0.62776600 1.0
Cl Cl3 1 0.50000000 0.00000000 0.37223400 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.1971501107277975e-16,
1.9550945,
1.1219475797040002
],
[
1.9550945,
0,
5.601696420296
],
[
-1.1971501107277975e-16,
1.9550945,
4.220875099304001
],
[
1.9550945,
0,
2.502768900696
],
[
0,
0,
0
],
[
1.9550944999999997,
1.9550945,
2.394300221455595e-16
]
] |
[
[
3.910189,
0,
2.394300221455595e-16
],
[
-2.394300221455595e-16,
3.910189,
2.394300221455595e-16
],
[
0,
0,
6.723644
]
] |
[
66,
66,
17,
17,
8,
8
] |
[
1,
1,
1
] | -3.51531
| 5.1673
| 0.039688
| 129
| 129
|
[
"Dy",
"Cl",
"O"
] |
mp-1227725
|
mp-1227725
|
BaSr
|
# generated using pymatgen
data_BaSr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27486689
_cell_length_b 4.27486689
_cell_length_c 6.79771100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 108.16196530
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr
_chemical_formula_sum 'Ba1 Sr1'
_cell_volume 118.03570549
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sr Sr1 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_BaSr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.01562600
_cell_length_b 6.92397599
_cell_length_c 6.79771100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSr
_chemical_formula_sum 'Ba2 Sr2'
_cell_volume 236.07141062
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 1 0.00000000 0.00000000 0.00000000 1.0
Ba Ba1 1 0.50000000 0.50000000 0.00000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.50000000 1.0
Sr Sr3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
1.4711864008050533,
2.030944757472754,
3.3988554999999994
]
] |
[
[
4.27486689,
0,
2.61760102680975e-16
],
[
-1.3324940883898937,
4.061889514945508,
2.61760102680975e-16
],
[
0,
0,
6.797711
]
] |
[
56,
38
] |
[
1,
1,
1
] | 0.00261
| 0
| 0.006387
| 65
| 65
|
[
"Ba",
"Sr"
] |
mp-1226507
|
mp-1226507
|
CePdRh2
|
# generated using pymatgen
data_CePdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16069500
_cell_length_b 4.16069500
_cell_length_c 4.00600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePdRh2
_chemical_formula_sum 'Ce1 Pd1 Rh2'
_cell_volume 69.34948639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1
Rh Rh2 1 0.00000000 0.50000000 0.50000000 1
Rh Rh3 1 0.50000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_CePdRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16069500
_cell_length_b 4.16069500
_cell_length_c 4.00600500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CePdRh2
_chemical_formula_sum 'Ce1 Pd1 Rh2'
_cell_volume 69.34948639
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Pd Pd1 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh2 1 0.50000000 0.00000000 0.50000000 1.0
Rh Rh3 1 0.00000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
-1.2738454534945991e-16,
2.0803475,
2.0803475
],
[
2.0030024999999996,
4.160695,
2.0803475000000002
],
[
2.0030025,
2.0803475,
2.500330753649172e-16
]
] |
[
[
4.006005,
0,
2.452970600309146e-16
],
[
-2.5476909069891983e-16,
4.160695,
2.5476909069891983e-16
],
[
0,
0,
4.160695
]
] |
[
58,
46,
45,
45
] |
[
1,
1,
1
] | -0.675918
| 0
| 0.024491
| 123
| 123
|
[
"Ce",
"Pd",
"Rh"
] |
mp-1221824
|
mp-1221824
|
Mn4Si3Ni5
|
# generated using pymatgen
data_Mn4Si3Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71323062
_cell_length_b 4.71323062
_cell_length_c 7.50547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.65268230
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Si3Ni5
_chemical_formula_sum 'Mn4 Si3 Ni5'
_cell_volume 144.89561288
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33273700 0.66726300 0.81573000 1
Mn Mn1 1 0.66643200 0.33356800 0.68973800 1
Mn Mn2 1 0.66643200 0.33356800 0.31026200 1
Mn Mn3 1 0.33273700 0.66726300 0.18427000 1
Si Si4 1 0.98963100 0.01036900 0.24298300 1
Si Si5 1 0.98963100 0.01036900 0.75701700 1
Si Si6 1 0.18367000 0.81633000 0.50000000 1
Ni Ni7 1 0.67247200 0.82519100 0.50000000 1
Ni Ni8 1 0.17480900 0.32752800 0.50000000 1
Ni Ni9 1 0.82585700 0.17414300 0.00000000 1
Ni Ni10 1 0.33666000 0.17104400 0.00000000 1
Ni Ni11 1 0.82895600 0.66334000 0.00000000 1
|
# generated using pymatgen
data_Mn4Si3Ni5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.73795200
_cell_length_b 8.14923201
_cell_length_c 7.50547000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn4Si3Ni5
_chemical_formula_sum 'Mn8 Si6 Ni10'
_cell_volume 289.79122630
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.50000000 0.83273700 0.18427000 1.0
Mn Mn1 1 0.50000000 0.16643200 0.31026200 1.0
Mn Mn2 1 0.50000000 0.16643200 0.68973800 1.0
Mn Mn3 1 0.50000000 0.83273700 0.81573000 1.0
Mn Mn4 1 0.00000000 0.33273700 0.18427000 1.0
Mn Mn5 1 0.00000000 0.66643200 0.31026200 1.0
Mn Mn6 1 0.00000000 0.66643200 0.68973800 1.0
Mn Mn7 1 0.00000000 0.33273700 0.81573000 1.0
Si Si8 1 0.50000000 0.48963100 0.75701700 1.0
Si Si9 1 0.50000000 0.48963100 0.24298300 1.0
Si Si10 1 0.50000000 0.68367000 0.50000000 1.0
Si Si11 1 0.00000000 0.98963100 0.75701700 1.0
Si Si12 1 0.00000000 0.98963100 0.24298300 1.0
Si Si13 1 0.00000000 0.18367000 0.50000000 1.0
Ni Ni14 1 0.74883150 0.92364050 0.50000000 1.0
Ni Ni15 1 0.25116850 0.92364050 0.50000000 1.0
Ni Ni16 1 0.50000000 0.32585700 0.00000000 1.0
Ni Ni17 1 0.25385200 0.08280800 0.00000000 1.0
Ni Ni18 1 0.74614800 0.08280800 0.00000000 1.0
Ni Ni19 1 0.24883150 0.42364050 0.50000000 1.0
Ni Ni20 1 0.75116850 0.42364050 0.50000000 1.0
Ni Ni21 1 0.00000000 0.82585700 0.00000000 1.0
Ni Ni22 1 0.75385200 0.58280800 0.00000000 1.0
Ni Ni23 1 0.24614800 0.58280800 0.00000000 1.0
|
[
[
2.3690785864583837,
1.3628866886751505,
1.3830329569000006
],
[
0.01817738571223912,
2.7296973336513757,
2.3286621331399995
],
[
0.01817738571223912,
2.7296973336513757,
5.17680786686
],
[
2.3690785864583837,
1.3628866886751505,
6.122437043100001
],
[
-2.258778868292025,
4.0535164908028785,
5.6817683829900005
],
[
-2.258778868292025,
4.0535164908028785,
1.823701617009999
],
[
3.419264502614231,
0.7523100770547456,
3.7527349999999995
],
[
2.3212257150900997,
2.7544370998919736,
3.7527350000000004
],
[
1.136090286685194,
0.7160155292636958,
3.752735
],
[
-1.1049812589451695,
3.382700186781733,
2.886021396213148e-16
],
[
0.021136235902920388,
1.3789552487681747,
7.50547
],
[
1.1934906823094669,
3.3953936529372983,
7.50547
]
] |
[
[
4.71323062,
0,
2.8860213962131477e-16
],
[
-2.3318290924504237,
4.095987788178502,
2.8860213962131477e-16
],
[
0,
0,
7.50547
]
] |
[
25,
25,
25,
25,
14,
14,
14,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.319617
| 0
| 0.073117
| 38
| 38
|
[
"Mn",
"Ni",
"Si"
] |
mp-1111679
|
mp-1111679
|
K2YInCl6
|
# generated using pymatgen
data_K2YInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.02297920
_cell_length_b 8.02297920
_cell_length_c 8.02297920
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2YInCl6
_chemical_formula_sum 'K2 Y1 In1 Cl6'
_cell_volume 365.16740185
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y2 1 0.00000000 0.00000000 0.00000000 1
In In3 1 0.50000000 0.50000000 0.50000000 1
Cl Cl4 1 0.76747700 0.23252300 0.23252300 1
Cl Cl5 1 0.23252300 0.23252300 0.76747700 1
Cl Cl6 1 0.23252300 0.76747700 0.76747700 1
Cl Cl7 1 0.23252300 0.76747700 0.23252300 1
Cl Cl8 1 0.76747700 0.23252300 0.76747700 1
Cl Cl9 1 0.76747700 0.76747700 0.23252300 1
|
# generated using pymatgen
data_K2YInCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.34620600
_cell_length_b 11.34620600
_cell_length_c 11.34620600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2YInCl6
_chemical_formula_sum 'K8 Y4 In4 Cl24'
_cell_volume 1460.66960556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Y Y8 1 0.00000000 0.00000000 0.00000000 1.0
Y Y9 1 0.00000000 0.50000000 0.50000000 1.0
Y Y10 1 0.50000000 0.00000000 0.50000000 1.0
Y Y11 1 0.50000000 0.50000000 0.00000000 1.0
In In12 1 0.00000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.50000000 1.0
In In14 1 0.50000000 0.50000000 0.50000000 1.0
In In15 1 0.50000000 0.00000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.23252300 0.00000000 1.0
Cl Cl17 1 0.73252300 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.76747700 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.73252300 1.0
Cl Cl20 1 0.00000000 0.50000000 0.26747700 1.0
Cl Cl21 1 0.76747700 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.73252300 0.50000000 1.0
Cl Cl23 1 0.73252300 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.26747700 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.23252300 1.0
Cl Cl26 1 0.00000000 0.00000000 0.76747700 1.0
Cl Cl27 1 0.76747700 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.23252300 0.50000000 1.0
Cl Cl29 1 0.23252300 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.76747700 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.23252300 1.0
Cl Cl32 1 0.50000000 0.50000000 0.76747700 1.0
Cl Cl33 1 0.26747700 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.73252300 0.00000000 1.0
Cl Cl35 1 0.23252300 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.26747700 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.73252300 1.0
Cl Cl38 1 0.50000000 0.00000000 0.26747700 1.0
Cl Cl39 1 0.26747700 0.50000000 0.00000000 1.0
|
[
[
2.3160346004113843,
1.6376837714135657,
4.011489600000001
],
[
6.9481038012341525,
4.913051314240697,
12.0344688
],
[
0,
0,
0
],
[
4.632069200822768,
3.2753675428271305,
8.0229792
],
[
3.3930972271942954,
5.0275385113326765,
5.8770167925216
],
[
2.1541252535658253,
1.5231965743215863,
8.0229792
],
[
5.87104117445124,
1.5231965743215863,
10.1689416074784
],
[
3.3930972271942954,
5.0275385113326765,
10.1689416074784
],
[
5.87104117445124,
1.5231965743215863,
5.877016792521601
],
[
7.1100131480797115,
5.0275385113326765,
8.022979200000002
]
] |
[
[
6.9481038012341525,
0,
4.011489600000001
],
[
2.3160346004113843,
6.550735085654263,
4.011489600000001
],
[
0,
0,
8.0229792
]
] |
[
19,
19,
39,
49,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.175705
| 3.1961
| 0.078786
| 225
| 225
|
[
"Cl",
"In",
"K",
"Y"
] |
mp-23364
|
mp-23364
|
CsLiCl2
|
# generated using pymatgen
data_CsLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94690900
_cell_length_b 4.94690900
_cell_length_c 9.64907800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiCl2
_chemical_formula_sum 'Cs2 Li2 Cl4'
_cell_volume 236.13135541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.30380900 1
Cs Cs1 1 0.50000000 0.00000000 0.69619100 1
Li Li2 1 0.50000000 0.00000000 0.08460800 1
Li Li3 1 0.00000000 0.50000000 0.91539200 1
Cl Cl4 1 0.00000000 0.50000000 0.66963800 1
Cl Cl5 1 0.50000000 0.00000000 0.33036200 1
Cl Cl6 1 0.00000000 0.00000000 0.00000000 1
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_CsLiCl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.94690900
_cell_length_b 4.94690900
_cell_length_c 9.64907800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLiCl2
_chemical_formula_sum 'Cs2 Li2 Cl4'
_cell_volume 236.13135541
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.00000000 0.50000000 0.30380900 1.0
Cs Cs1 1 0.50000000 0.00000000 0.69619100 1.0
Li Li2 1 0.50000000 0.00000000 0.08460800 1.0
Li Li3 1 0.00000000 0.50000000 0.91539200 1.0
Cl Cl4 1 0.00000000 0.50000000 0.66963800 1.0
Cl Cl5 1 0.50000000 0.00000000 0.33036200 1.0
Cl Cl6 1 0.00000000 0.00000000 0.00000000 1.0
Cl Cl7 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
-1.5145540681308084e-16,
2.4734545,
2.931476738102
],
[
2.4734545,
0,
6.717601261897999
],
[
2.4734545,
0,
0.8163891914240001
],
[
-1.5145540681308084e-16,
2.4734545,
8.832688808576
],
[
-1.5145540681308084e-16,
2.4734545,
6.461389293763999
],
[
2.4734545,
0,
3.187688706236
],
[
0,
0,
0
],
[
2.4734545,
2.4734545,
3.029108136261617e-16
]
] |
[
[
4.946909,
0,
3.029108136261617e-16
],
[
-3.029108136261617e-16,
4.946909,
3.029108136261617e-16
],
[
0,
0,
9.649078
]
] |
[
55,
55,
3,
3,
17,
17,
17,
17
] |
[
1,
1,
1
] | -2.19044
| 5.068
| 0.012223
| 129
| 129
|
[
"Cl",
"Cs",
"Li"
] |
mp-389
|
mp-389
|
SiPd
|
# generated using pymatgen
data_SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46907400
_cell_length_b 5.64505600
_cell_length_c 6.16173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPd
_chemical_formula_sum 'Si4 Pd4'
_cell_volume 120.66605575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.25000000 0.67681000 0.07272500 1
Si Si1 1 0.75000000 0.32319000 0.92727500 1
Si Si2 1 0.25000000 0.17681000 0.42727500 1
Si Si3 1 0.75000000 0.82319000 0.57272500 1
Pd Pd4 1 0.25000000 0.50399000 0.69087700 1
Pd Pd5 1 0.75000000 0.49601000 0.30912300 1
Pd Pd6 1 0.25000000 0.00399000 0.80912300 1
Pd Pd7 1 0.75000000 0.99601000 0.19087700 1
|
# generated using pymatgen
data_SiPd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46907400
_cell_length_b 5.64505600
_cell_length_c 6.16173900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SiPd
_chemical_formula_sum 'Si4 Pd4'
_cell_volume 120.66605575
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 1 0.25000000 0.67681000 0.92727500 1.0
Si Si1 1 0.75000000 0.32319000 0.07272500 1.0
Si Si2 1 0.25000000 0.17681000 0.57272500 1.0
Si Si3 1 0.75000000 0.82319000 0.42727500 1.0
Pd Pd4 1 0.25000000 0.50399000 0.30912300 1.0
Pd Pd5 1 0.75000000 0.49601000 0.69087700 1.0
Pd Pd6 1 0.25000000 0.00399000 0.19087700 1.0
Pd Pd7 1 0.75000000 0.99601000 0.80912300 1.0
|
[
[
0.8672684999999998,
3.82063035136,
0.44811246877500027
],
[
2.6018055,
1.82442564864,
5.713626531225
],
[
0.8672684999999999,
0.99810235136,
2.632757031225
],
[
2.6018054999999998,
4.64695364864,
3.5289819687750006
],
[
0.8672684999999998,
2.8450517734400003,
4.257003755103
],
[
2.6018055,
2.80000422656,
1.904735244897
],
[
0.8672685,
0.02252377344,
4.9856047448970005
],
[
2.6018054999999998,
5.62253222656,
1.1761342551030005
]
] |
[
[
3.469074,
0,
2.1241951850526527e-16
],
[
-3.4565998807037807e-16,
5.645056,
3.4565998807037807e-16
],
[
0,
0,
6.161739
]
] |
[
14,
14,
14,
14,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.503398
| 0
| 0
| 62
| 62
|
[
"Si",
"Pd"
] |
mp-546757
|
mp-546757
|
Sn3PO4F3
|
# generated using pymatgen
data_Sn3PO4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19990350
_cell_length_b 7.19990350
_cell_length_c 7.19990343
_cell_angle_alpha 115.37341955
_cell_angle_beta 115.37341955
_cell_angle_gamma 115.37341770
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3PO4F3
_chemical_formula_sum 'Sn3 P1 O4 F3'
_cell_volume 201.59721973
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.72331800 0.37159000 0.37252600 1
Sn Sn1 1 0.37159000 0.37252600 0.72331800 1
Sn Sn2 1 0.37252600 0.72331800 0.37159000 1
P P3 1 0.99140700 0.99140700 0.99140700 1
O O4 1 0.32538100 0.32538100 0.32538100 1
O O5 1 0.03564700 0.82459600 0.82482900 1
O O6 1 0.82482900 0.03564700 0.82459600 1
O O7 1 0.82459600 0.82482900 0.03564700 1
F F8 1 0.17549300 0.63885700 0.51535800 1
F F9 1 0.63885700 0.51535800 0.17549300 1
F F10 1 0.51535800 0.17549300 0.63885700 1
|
# generated using pymatgen
data_Sn3PO4F3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.16982203
_cell_length_b 12.16982203
_cell_length_c 4.71527152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn3PO4F3
_chemical_formula_sum 'Sn9 P3 O12 F9'
_cell_volume 604.79165702
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sn Sn0 1 0.90084000 0.44995200 0.82247800 1.0
Sn Sn1 1 0.21577867 0.43249333 0.15581133 1.0
Sn Sn2 1 0.88338133 0.11755467 0.48914467 1.0
Sn Sn3 1 0.56750667 0.78328533 0.15581133 1.0
Sn Sn4 1 0.88244533 0.76582667 0.48914467 1.0
Sn Sn5 1 0.55004800 0.45088800 0.82247800 1.0
Sn Sn6 1 0.23417333 0.11661867 0.48914467 1.0
Sn Sn7 1 0.54911200 0.09916000 0.82247800 1.0
Sn Sn8 1 0.21671467 0.78422133 0.15581133 1.0
P P9 1 0.00000000 0.00000000 0.99140700 1.0
P P10 1 0.66666667 0.33333333 0.32474033 1.0
P P11 1 0.33333333 0.66666667 0.65807367 1.0
O O12 1 0.00000000 0.00000000 0.32538100 1.0
O O13 1 0.80728967 0.40352833 0.22835733 1.0
O O14 1 0.92980500 0.07042800 0.89502400 1.0
O O15 1 0.26290533 0.52604367 0.56169067 1.0
O O16 1 0.66666667 0.33333333 0.65871433 1.0
O O17 1 0.47395633 0.73686167 0.56169067 1.0
O O18 1 0.59647167 0.40376133 0.22835733 1.0
O O19 1 0.92957200 0.85937700 0.89502400 1.0
O O20 1 0.33333333 0.66666667 0.99204767 1.0
O O21 1 0.14062300 0.07019500 0.89502400 1.0
O O22 1 0.26313833 0.73709467 0.56169067 1.0
O O23 1 0.59623867 0.19271033 0.22835733 1.0
F F24 1 0.73225700 0.92787800 0.44323600 1.0
F F25 1 0.52895433 0.93440967 0.10990267 1.0
F F26 1 0.73878867 0.13771233 0.77656933 1.0
F F27 1 0.39892367 0.26121133 0.77656933 1.0
F F28 1 0.19562100 0.26774300 0.44323600 1.0
F F29 1 0.40545533 0.47104567 0.10990267 1.0
F F30 1 0.06559033 0.59454467 0.10990267 1.0
F F31 1 0.86228767 0.60107633 0.77656933 1.0
F F32 1 0.07212200 0.80437900 0.44323600 1.0
|
[
[
0.5887305806043365,
6.079215552088061,
-1.2026113995205705
],
[
-0.2205153665896409,
3.950372919192351,
2.379707214295983
],
[
2.0824104912373924,
2.1402335863416457,
-1.7252955486471981
],
[
0.03954107217191123,
9.406701392893487e-16,
-0.008845254598215262
],
[
3.1042893712955832,
1.6981371907738611e-16,
-0.6944229968339313
],
[
-1.4941792593620953,
6.083493244541316,
-1.7469989120755978
],
[
0.32154898105348556,
1.2842265575415976,
-0.8300256612419915
],
[
2.6217850344916256,
4.802102255539145,
2.2528517823349654
],
[
1.945958642978329,
0.7514804271471337,
3.8730110089893235
],
[
3.0120536336503405,
2.06804828680686,
1.4388884404433293
],
[
0.4271382477136295,
3.265382314857036,
4.28330900426118
]
] |
[
[
4.601544532981702,
0,
-1.029355824300726
],
[
-2.300772496740773,
6.084911028811028,
-3.0852737478232592
],
[
0,
0,
7.1999035
]
] |
[
50,
50,
50,
15,
8,
8,
8,
8,
9,
9,
9
] |
[
1,
1,
1
] | -2.412951
| 3.9144
| 0
| 146
| 146
|
[
"F",
"O",
"P",
"Sn"
] |
mp-1219033
|
mp-1219033
|
SmGa3Au
|
# generated using pymatgen
data_SmGa3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23879700
_cell_length_b 4.23879700
_cell_length_c 6.36492930
_cell_angle_alpha 70.55021383
_cell_angle_beta 70.55021383
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Au
_chemical_formula_sum 'Sm1 Ga3 Au1'
_cell_volume 100.88759787
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.99107000 0.99107000 0.01785900 1
Ga Ga1 1 0.75072200 0.25072200 0.49855600 1
Ga Ga2 1 0.25072200 0.75072200 0.49855600 1
Ga Ga3 1 0.39276700 0.39276700 0.21446600 1
Au Au4 1 0.61471800 0.61471800 0.77056400 1
|
# generated using pymatgen
data_SmGa3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.23879700
_cell_length_b 4.23879700
_cell_length_c 11.23007199
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmGa3Au
_chemical_formula_sum 'Sm2 Ga6 Au2'
_cell_volume 201.77519562
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00893000 1.0
Sm Sm1 1 0.50000000 0.50000000 0.50893000 1.0
Ga Ga2 1 0.00000000 0.50000000 0.24927850 1.0
Ga Ga3 1 0.50000000 0.00000000 0.24927850 1.0
Ga Ga4 1 0.50000000 0.50000000 0.10723350 1.0
Ga Ga5 1 0.50000000 0.00000000 0.74927850 1.0
Ga Ga6 1 0.00000000 0.50000000 0.74927850 1.0
Ga Ga7 1 0.00000000 0.00000000 0.60723350 1.0
Au Au8 1 0.00000000 0.00000000 0.38528250 1.0
Au Au9 1 0.50000000 0.50000000 0.88528250 1.0
|
[
[
3.467237904800294,
3.930295238194797,
3.453590332424745
],
[
2.8755980916174457,
0.9942894935990215,
1.7781803845540867
],
[
0.6279335413440877,
2.977142002750634,
1.7781800503748704
],
[
1.3740874266393357,
1.5575980629239032,
3.8911365354162717
],
[
2.1505785229636887,
2.437790257441322,
-0.2749280078256366
]
] |
[
[
3.9969044643182445,
0,
-1.4114371081709183
],
[
-0.4984246362284721,
3.9657050183032263,
-1.4114377765293513
],
[
0,
0,
6.364929634179224
]
] |
[
62,
31,
31,
31,
79
] |
[
1,
1,
1
] | -0.579579
| 0
| 0
| 107
| 107
|
[
"Au",
"Ga",
"Sm"
] |
mp-1104851
|
mp-1104851
|
GdGa3Ru
|
# generated using pymatgen
data_GdGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46669600
_cell_length_b 6.46669600
_cell_length_c 6.46669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa3Ru
_chemical_formula_sum 'Gd3 Ga9 Ru3'
_cell_volume 270.42530961
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1
Gd Gd2 1 0.00000000 0.50000000 0.50000000 1
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1
Ga Ga4 1 0.21073000 0.21073000 0.78927000 1
Ga Ga5 1 0.21073000 0.78927000 0.21073000 1
Ga Ga6 1 0.78927000 0.21073000 0.21073000 1
Ga Ga7 1 0.78927000 0.78927000 0.78927000 1
Ga Ga8 1 0.78927000 0.78927000 0.21073000 1
Ga Ga9 1 0.78927000 0.21073000 0.78927000 1
Ga Ga10 1 0.21073000 0.78927000 0.78927000 1
Ga Ga11 1 0.21073000 0.21073000 0.21073000 1
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_GdGa3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46669600
_cell_length_b 6.46669600
_cell_length_c 6.46669600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdGa3Ru
_chemical_formula_sum 'Gd3 Ga9 Ru3'
_cell_volume 270.42530961
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd1 1 0.50000000 0.00000000 0.50000000 1.0
Gd Gd2 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga3 1 0.50000000 0.50000000 0.50000000 1.0
Ga Ga4 1 0.21073000 0.21073000 0.78927000 1.0
Ga Ga5 1 0.21073000 0.78927000 0.21073000 1.0
Ga Ga6 1 0.78927000 0.21073000 0.21073000 1.0
Ga Ga7 1 0.78927000 0.78927000 0.78927000 1.0
Ga Ga8 1 0.78927000 0.78927000 0.21073000 1.0
Ga Ga9 1 0.78927000 0.21073000 0.78927000 1.0
Ga Ga10 1 0.21073000 0.78927000 0.78927000 1.0
Ga Ga11 1 0.21073000 0.21073000 0.21073000 1.0
Ru Ru12 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru13 1 0.00000000 0.50000000 0.00000000 1.0
Ru Ru14 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
3.233348,
3.233348,
3.959709278729496e-16
],
[
3.233348,
0,
3.233348
],
[
-1.979854639364748e-16,
3.233348,
3.233348
],
[
3.233348,
3.233348,
3.2333480000000003
],
[
1.3627268480799999,
1.3627268480799999,
5.10396915192
],
[
1.3627268480799997,
5.10396915192,
1.3627268480800003
],
[
5.10396915192,
1.3627268480799999,
1.3627268480800003
],
[
5.10396915192,
5.10396915192,
5.10396915192
],
[
5.10396915192,
5.10396915192,
1.3627268480800006
],
[
5.10396915192,
1.3627268480799999,
5.10396915192
],
[
1.3627268480799997,
5.10396915192,
5.10396915192
],
[
1.3627268480799999,
1.3627268480799999,
1.36272684808
],
[
0,
0,
3.233348
],
[
-1.979854639364748e-16,
3.233348,
1.979854639364748e-16
],
[
3.233348,
0,
1.979854639364748e-16
]
] |
[
[
6.466696,
0,
3.959709278729496e-16
],
[
-3.959709278729496e-16,
6.466696,
3.959709278729496e-16
],
[
0,
0,
6.466696
]
] |
[
64,
64,
64,
31,
31,
31,
31,
31,
31,
31,
31,
31,
44,
44,
44
] |
[
1,
1,
1
] | -0.582124
| 0
| 0
| 221
| 221
|
[
"Ga",
"Gd",
"Ru"
] |
mp-1105892
|
mp-1105892
|
Sm7Pd3
|
# generated using pymatgen
data_Sm7Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45518500
_cell_length_b 10.08351730
_cell_length_c 10.08351730
_cell_angle_alpha 119.78182207
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm7Pd3
_chemical_formula_sum 'Sm14 Pd6'
_cell_volume 569.65777166
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.44855100 0.33341700 0.66658300 1
Sm Sm1 1 0.94855100 0.66658300 0.33341700 1
Sm Sm2 1 0.24607200 0.12651300 0.87348700 1
Sm Sm3 1 0.24554700 0.74706500 0.87354400 1
Sm Sm4 1 0.24554700 0.12645600 0.25293500 1
Sm Sm5 1 0.74607200 0.87348700 0.12651300 1
Sm Sm6 1 0.74554700 0.25293500 0.12645600 1
Sm Sm7 1 0.74554700 0.87354400 0.74706500 1
Sm Sm8 1 0.44596500 0.53779000 0.46221000 1
Sm Sm9 1 0.44518800 0.92478100 0.46238600 1
Sm Sm10 1 0.44518800 0.53761400 0.07521900 1
Sm Sm11 1 0.94596500 0.46221000 0.53779000 1
Sm Sm12 1 0.94518800 0.07521900 0.53761400 1
Sm Sm13 1 0.94518800 0.46238600 0.92478100 1
Pd Pd14 1 0.19030500 0.81094400 0.18905600 1
Pd Pd15 1 0.19031900 0.37795600 0.18894700 1
Pd Pd16 1 0.19031900 0.81105300 0.62204400 1
Pd Pd17 1 0.69030500 0.18905600 0.81094400 1
Pd Pd18 1 0.69031900 0.62204400 0.81105300 1
Pd Pd19 1 0.69031900 0.18894700 0.37795600 1
|
# generated using pymatgen
data_Sm7Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.08351730
_cell_length_b 10.08351730
_cell_length_c 6.45518500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm7Pd3
_chemical_formula_sum 'Sm14 Pd6'
_cell_volume 568.41223888
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.33333333 0.66666667 0.44855100 1.0
Sm Sm1 1 0.66666667 0.33333333 0.94855100 1.0
Sm Sm2 1 0.12656750 0.87343250 0.24607200 1.0
Sm Sm3 1 0.74686500 0.87343250 0.24607200 1.0
Sm Sm4 1 0.12656750 0.25313500 0.24607200 1.0
Sm Sm5 1 0.87343250 0.12656750 0.74607200 1.0
Sm Sm6 1 0.25313500 0.12656750 0.74607200 1.0
Sm Sm7 1 0.87343250 0.74686500 0.74607200 1.0
Sm Sm8 1 0.53784450 0.46215550 0.44596500 1.0
Sm Sm9 1 0.92431100 0.46215550 0.44596500 1.0
Sm Sm10 1 0.53784450 0.07568900 0.44596500 1.0
Sm Sm11 1 0.46215550 0.53784450 0.94596500 1.0
Sm Sm12 1 0.07568900 0.53784450 0.94596500 1.0
Sm Sm13 1 0.46215550 0.92431100 0.94596500 1.0
Pd Pd14 1 0.81099850 0.18900150 0.19030500 1.0
Pd Pd15 1 0.37800300 0.18900150 0.19030500 1.0
Pd Pd16 1 0.81099850 0.62199700 0.19030500 1.0
Pd Pd17 1 0.18900150 0.81099850 0.69030500 1.0
Pd Pd18 1 0.62199700 0.81099850 0.69030500 1.0
Pd Pd19 1 0.18900150 0.37800300 0.69030500 1.0
|
[
[
2.895479686935,
2.9179713645036864,
5.051592445622723
],
[
6.123072186935,
5.833746047936851,
0.023455679850551
],
[
1.5884402833200002,
1.1072060250000895,
8.1741848151482
],
[
1.5850513111949995,
6.538101768724889,
5.066744012443391
],
[
1.585051311195,
1.1067071771075805,
1.9171234703415485
],
[
4.816032783319999,
7.6445113874404464,
-3.099136689674927
],
[
4.812643811195,
2.2136156437156473,
0.008304113029882543
],
[
4.812643811194999,
7.645010235332956,
3.1579246551317257
],
[
2.8787865785249998,
4.7065861072363955,
1.967197893864272
],
[
2.8737708997799993,
8.09342198039417,
0.030740098589799245
],
[
2.8737708997799993,
4.705045804971807,
-1.934151059005312
],
[
6.106379078524999,
4.045131305204141,
3.1078502316090018
],
[
6.10136339978,
0.6582954320463646,
5.044308026883475
],
[
6.10136339978,
4.04667160746873,
7.009199184478585
],
[
1.2284539814249995,
7.097152725314178,
-2.1552385795986018
],
[
1.2285443540149998,
3.3077641063363754,
0.012269367955676527
],
[
1.2285443540149996,
7.0981066625121345,
2.210257485953775
],
[
4.456046481425,
1.654564687126358,
7.230286705071876
],
[
4.456136854015,
5.443953306104161,
5.062778757517597
],
[
4.456136854015,
1.653610749928402,
2.864790639519499
]
] |
[
[
6.455185,
0,
3.952660824077004e-16
],
[
-5.358881358093729e-16,
8.751717412440536,
-5.008469174526727
],
[
0,
0,
10.0835173
]
] |
[
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.513392
| 0
| 0
| 186
| 186
|
[
"Pd",
"Sm"
] |
mp-600622
|
mp-600622
|
EuIO
|
# generated using pymatgen
data_EuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07775200
_cell_length_b 4.07777500
_cell_length_c 9.37533200
_cell_angle_alpha 90.00013137
_cell_angle_beta 90.00022241
_cell_angle_gamma 90.00047773
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIO
_chemical_formula_sum 'Eu2 I2 O2'
_cell_volume 155.89447519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49999900 0.12169600 1
Eu Eu1 1 0.49999900 0.00000100 0.87834100 1
I I2 1 0.00000000 0.50000000 0.67373200 1
I I3 1 0.50000000 0.00000000 0.32625800 1
O O4 1 0.00000000 0.00000000 0.99998700 1
O O5 1 0.50000000 0.50000000 0.99998700 1
|
# generated using pymatgen
data_EuIO
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.07776350
_cell_length_b 4.07776350
_cell_length_c 9.37533200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuIO
_chemical_formula_sum 'Eu2 I2 O2'
_cell_volume 155.89447519
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.12169600 1.0
Eu Eu1 1 0.50000000 0.00000000 0.87830400 1.0
I I2 1 0.00000000 0.50000000 0.67373200 1.0
I I3 1 0.50000000 0.00000000 0.32626800 1.0
O O4 1 0.00000000 0.00000000 0.00000000 1.0
O O5 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
2.0389255779448527,
4.077751999827532,
1.1409292489583602
],
[
4.077787922267887,
2.038871922161766,
8.234739919418267
],
[
2.0388874999946407,
2.15903450832588e-21,
6.316465853864855
],
[
0.00001700008760622566,
2.038875999913766,
3.0587691531740777
],
[
0,
0,
9.375210120684
],
[
2.0389045000822468,
2.0388759999137656,
9.375206881042933
]
] |
[
[
4.077774999989281,
0,
0.000009349681710090394
],
[
0.00003400017521245132,
4.077751999827532,
-0.000015828963844417742
],
[
0,
0,
9.375332
]
] |
[
63,
63,
53,
53,
8,
8
] |
[
1,
1,
1
] | -2.499971
| 0
| 0
| 129
| 129
|
[
"Eu",
"I",
"O"
] |
mp-5170
|
mp-5170
|
NdCoSi2
|
# generated using pymatgen
data_NdCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.42938085
_cell_length_b 8.42938085
_cell_length_c 4.07003500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 151.39688203
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoSi2
_chemical_formula_sum 'Nd2 Co2 Si4'
_cell_volume 138.44869999
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.10683200 0.89316800 0.25000000 1
Nd Nd1 1 0.89316800 0.10683200 0.75000000 1
Co Co2 1 0.68196100 0.31803900 0.75000000 1
Co Co3 1 0.31803900 0.68196100 0.25000000 1
Si Si4 1 0.75029800 0.24970200 0.25000000 1
Si Si5 1 0.24970200 0.75029800 0.75000000 1
Si Si6 1 0.54359100 0.45640900 0.75000000 1
Si Si7 1 0.45640900 0.54359100 0.25000000 1
|
# generated using pymatgen
data_NdCoSi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.16454200
_cell_length_b 16.33629199
_cell_length_c 4.07003500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NdCoSi2
_chemical_formula_sum 'Nd4 Co4 Si8'
_cell_volume 276.89739971
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.39316800 0.75000000 1.0
Nd Nd1 1 0.00000000 0.10683200 0.25000000 1.0
Nd Nd2 1 0.00000000 0.89316800 0.75000000 1.0
Nd Nd3 1 0.50000000 0.60683200 0.25000000 1.0
Co Co4 1 0.00000000 0.31803900 0.25000000 1.0
Co Co5 1 0.50000000 0.18196100 0.75000000 1.0
Co Co6 1 0.50000000 0.81803900 0.25000000 1.0
Co Co7 1 0.00000000 0.68196100 0.75000000 1.0
Si Si8 1 0.00000000 0.24970200 0.75000000 1.0
Si Si9 1 0.50000000 0.25029800 0.25000000 1.0
Si Si10 1 0.00000000 0.45640900 0.25000000 1.0
Si Si11 1 0.50000000 0.04359100 0.75000000 1.0
Si Si12 1 0.50000000 0.74970200 0.75000000 1.0
Si Si13 1 0.00000000 0.75029800 0.25000000 1.0
Si Si14 1 0.50000000 0.95640900 0.25000000 1.0
Si Si15 1 0.00000000 0.54359100 0.75000000 1.0
|
[
[
3.05252625,
3.604360457606093,
5.709481214551067
],
[
1.01750875,
0.4311182626414904,
1.6911520700250346
],
[
1.0175087500000002,
1.2834396167088205,
5.034561865346448
],
[
3.05252625,
2.752039103538762,
2.366071419229653
],
[
3.0525262499999997,
1.007667107403262,
3.9527861894319214
],
[
1.0175087500000004,
3.0278116128443204,
3.4478470951441795
],
[
1.0175087500000002,
1.8418288072294788,
7.224960921147744
],
[
3.05252625,
2.1936499130181035,
0.17567236342835824
]
] |
[
[
4.070035,
0,
2.4921776675838485e-16
],
[
6.489544732318224e-16,
4.035478720247583,
-1.028747565423898
],
[
0,
0,
8.42938085
]
] |
[
60,
60,
27,
27,
14,
14,
14,
14
] |
[
1,
1,
1
] | -0.711289
| 0
| 0
| 63
| 63
|
[
"Nd",
"Co",
"Si"
] |
mp-1225976
|
mp-1225976
|
CsInCuF6
|
# generated using pymatgen
data_CsInCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.72001905
_cell_length_b 7.72001905
_cell_length_c 7.72001905
_cell_angle_alpha 122.37868239
_cell_angle_beta 118.49613743
_cell_angle_gamma 89.27735906
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInCuF6
_chemical_formula_sum 'Cs2 In2 Cu2 F12'
_cell_volume 322.69197236
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.85956800 0.60956800 0.25000000 1
Cs Cs1 1 0.14043200 0.39043200 0.75000000 1
In In2 1 0.50000000 0.00000000 0.50000000 1
In In3 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 0.82762900 0.07762900 0.75000000 1
F F7 1 0.44905400 0.69905400 0.75000000 1
F F8 1 0.81976800 0.67093500 0.73242500 1
F F9 1 0.43851000 0.08734200 0.76757500 1
F F10 1 0.81976800 0.08734200 0.14883300 1
F F11 1 0.43851000 0.67093500 0.35116700 1
F F12 1 0.17237100 0.92237100 0.25000000 1
F F13 1 0.55094600 0.30094600 0.25000000 1
F F14 1 0.18023200 0.32906500 0.26757500 1
F F15 1 0.56149000 0.91265800 0.23242500 1
F F16 1 0.18023200 0.91265800 0.85116700 1
F F17 1 0.56149000 0.32906500 0.64883300 1
|
# generated using pymatgen
data_CsInCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.44081200
_cell_length_b 7.89483200
_cell_length_c 10.98638799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsInCuF6
_chemical_formula_sum 'Cs4 In4 Cu4 F24'
_cell_volume 645.38394362
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.50000000 0.25000000 0.10956800 1.0
Cs Cs1 1 0.50000000 0.75000000 0.89043200 1.0
Cs Cs2 1 0.00000000 0.75000000 0.60956800 1.0
Cs Cs3 1 0.00000000 0.25000000 0.39043200 1.0
In In4 1 0.00000000 0.50000000 0.00000000 1.0
In In5 1 0.00000000 0.00000000 0.00000000 1.0
In In6 1 0.50000000 0.00000000 0.50000000 1.0
In In7 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu8 1 0.75000000 0.25000000 0.75000000 1.0
Cu Cu9 1 0.25000000 0.25000000 0.75000000 1.0
Cu Cu10 1 0.25000000 0.75000000 0.25000000 1.0
Cu Cu11 1 0.75000000 0.75000000 0.25000000 1.0
F F12 1 0.00000000 0.25000000 0.07762900 1.0
F F13 1 0.50000000 0.75000000 0.19905400 1.0
F F14 1 0.70820400 0.55937100 0.37913900 1.0
F F15 1 0.79179600 0.44062900 0.87913900 1.0
F F16 1 0.29179600 0.55937100 0.37913900 1.0
F F17 1 0.20820400 0.44062900 0.87913900 1.0
F F18 1 0.00000000 0.75000000 0.92237100 1.0
F F19 1 0.50000000 0.25000000 0.80094600 1.0
F F20 1 0.29179600 0.44062900 0.62086100 1.0
F F21 1 0.20820400 0.55937100 0.12086100 1.0
F F22 1 0.70820400 0.44062900 0.62086100 1.0
F F23 1 0.79179600 0.55937100 0.12086100 1.0
F F24 1 0.50000000 0.75000000 0.57762900 1.0
F F25 1 0.00000000 0.25000000 0.69905400 1.0
F F26 1 0.20820400 0.05937100 0.87913900 1.0
F F27 1 0.29179600 0.94062900 0.37913900 1.0
F F28 1 0.79179600 0.05937100 0.87913900 1.0
F F29 1 0.70820400 0.94062900 0.37913900 1.0
F F30 1 0.50000000 0.25000000 0.42237100 1.0
F F31 1 0.00000000 0.75000000 0.30094600 1.0
F F32 1 0.79179600 0.94062900 0.12086100 1.0
F F33 1 0.70820400 0.05937100 0.62086100 1.0
F F34 1 0.20820400 0.94062900 0.12086100 1.0
F F35 1 0.29179600 0.05937100 0.62086100 1.0
|
[
[
5.3961463134802115,
4.105922848360526,
5.6288082641014725
],
[
3.343848534099951,
2.305254057791144,
9.360279584154089
],
[
1.1101142792649408,
3.2055884530758356,
5.701618194232411
],
[
0,
0,
0
],
[
3.2598831445251424,
2.266970188708835e-16,
5.652935255172923
],
[
9.323209784191761e-17,
7.178725059482598e-17,
3.860009525277552
],
[
1.998940233379979,
4.310689427566104,
4.085561991443025
],
[
4.67078046756862,
0.3266238186608039,
6.9476626126968375
],
[
0.7059778010485224,
0.39422326795926677,
1.9310745316802191
],
[
5.884612128198408,
4.361094100402269,
9.246032725289227
],
[
4.510863469436514,
0.3942296791361725,
4.023752440019756
],
[
2.0797264598104164,
4.361087689225363,
7.15335481694969
],
[
6.741054614200183,
2.100487478585565,
10.903525856812537
],
[
4.069214380011544,
6.084553087490867,
8.041425235558725
],
[
8.034017046531641,
6.016953638192404,
13.058013316575343
],
[
2.855382719381756,
2.050082805749401,
5.743055122966336
],
[
4.2291313781436495,
6.016947227015497,
10.965335408235807
],
[
6.660268387769746,
2.0500892169263074,
7.835733031305871
]
] |
[
[
6.519766289050283,
0,
3.585851459790741
],
[
2.2202285585298793,
6.4111769061516695,
3.683217337909717
],
[
0,
0,
7.720019050555104
]
] |
[
55,
55,
49,
49,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.570215
| 0
| 0
| 74
| 74
|
[
"Cs",
"Cu",
"F",
"In"
] |
mp-550111
|
mp-550111
|
SmBi2BrO4
|
# generated using pymatgen
data_SmBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95829200
_cell_length_b 3.95829200
_cell_length_c 9.40433000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBi2BrO4
_chemical_formula_sum 'Sm1 Bi2 Br1 O4'
_cell_volume 147.34775301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Bi Bi1 1 0.50000000 0.50000000 0.27008900 1
Bi Bi2 1 0.50000000 0.50000000 0.72991100 1
Br Br3 1 0.00000000 0.00000000 0.50000000 1
O O4 1 0.50000000 0.00000000 0.15272500 1
O O5 1 0.50000000 0.00000000 0.84727500 1
O O6 1 0.00000000 0.50000000 0.84727500 1
O O7 1 0.00000000 0.50000000 0.15272500 1
|
# generated using pymatgen
data_SmBi2BrO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95829200
_cell_length_b 3.95829200
_cell_length_c 9.40433000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmBi2BrO4
_chemical_formula_sum 'Sm1 Bi2 Br1 O4'
_cell_volume 147.34775301
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi1 1 0.50000000 0.50000000 0.27008900 1.0
Bi Bi2 1 0.50000000 0.50000000 0.72991100 1.0
Br Br3 1 0.00000000 0.00000000 0.50000000 1.0
O O4 1 0.50000000 0.00000000 0.15272500 1.0
O O5 1 0.50000000 0.00000000 0.84727500 1.0
O O6 1 0.00000000 0.50000000 0.84727500 1.0
O O7 1 0.00000000 0.50000000 0.15272500 1.0
|
[
[
0,
0,
0
],
[
1.9791459999999998,
1.979146,
2.5400060853700004
],
[
1.9791459999999998,
1.979146,
6.86432391463
],
[
0,
0,
4.702165
],
[
1.979146,
0,
1.43627629925
],
[
1.979146,
0,
7.96805370075
],
[
-1.2118774069726438e-16,
1.979146,
7.96805370075
],
[
-1.2118774069726438e-16,
1.979146,
1.43627629925
]
] |
[
[
3.958292,
0,
2.4237548139452877e-16
],
[
-2.4237548139452877e-16,
3.958292,
2.4237548139452877e-16
],
[
0,
0,
9.40433
]
] |
[
62,
83,
83,
35,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.383575
| 1.3463
| 0
| 123
| 123
|
[
"Sm",
"Bi",
"Br",
"O"
] |
mp-22964
|
mp-22964
|
PbClF
|
# generated using pymatgen
data_PbClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15602200
_cell_length_b 4.15602200
_cell_length_c 7.33713700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbClF
_chemical_formula_sum 'Pb2 Cl2 F2'
_cell_volume 126.73083724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.50000000 0.79394900 1
Pb Pb1 1 0.50000000 0.00000000 0.20605100 1
Cl Cl2 1 0.50000000 0.00000000 0.64921900 1
Cl Cl3 1 0.00000000 0.50000000 0.35078100 1
F F4 1 0.50000000 0.50000000 0.00000000 1
F F5 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_PbClF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.15602200
_cell_length_b 4.15602200
_cell_length_c 7.33713700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural PbClF
_chemical_formula_sum 'Pb2 Cl2 F2'
_cell_volume 126.73083724
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb Pb0 1 0.00000000 0.50000000 0.79394900 1.0
Pb Pb1 1 0.50000000 0.00000000 0.20605100 1.0
Cl Cl2 1 0.50000000 0.00000000 0.64921900 1.0
Cl Cl3 1 0.00000000 0.50000000 0.35078100 1.0
F F4 1 0.50000000 0.50000000 0.00000000 1.0
F F5 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.2724147598714953e-16,
2.078011,
5.825312584013
],
[
2.078011,
0,
1.5118244159870002
],
[
2.078011,
0,
4.763408746003
],
[
-1.2724147598714953e-16,
2.078011,
2.5737282539970003
],
[
2.078011,
2.078011,
2.5448295197429906e-16
],
[
0,
0,
0
]
] |
[
[
4.156022,
0,
2.5448295197429906e-16
],
[
-2.5448295197429906e-16,
4.156022,
2.5448295197429906e-16
],
[
0,
0,
7.337137
]
] |
[
82,
82,
17,
17,
9,
9
] |
[
1,
1,
1
] | -2.144485
| 3.7187
| 0
| 129
| 129
|
[
"Pb",
"Cl",
"F"
] |
mp-865994
|
mp-865994
|
YbScRh2
|
# generated using pymatgen
data_YbScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.62733365
_cell_length_b 4.62733365
_cell_length_c 4.62733365
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbScRh2
_chemical_formula_sum 'Yb1 Sc1 Rh2'
_cell_volume 70.06117979
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_YbScRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.54403801
_cell_length_b 6.54403801
_cell_length_c 6.54403801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbScRh2
_chemical_formula_sum 'Yb4 Sc4 Rh8'
_cell_volume 280.24471984
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc4 1 0.00000000 0.50000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.00000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
0,
0,
0
],
[
2.671592328457714,
1.8891010520184064,
4.627333649999999
],
[
4.00738849268657,
2.8336515780276104,
6.941000474999999
],
[
1.3357961642288565,
0.9445505260092032,
2.313666825
]
] |
[
[
4.00738849268657,
0,
2.3136668249999994
],
[
1.3357961642288558,
3.7782021040368146,
2.313666825
],
[
0,
0,
4.627333649999999
]
] |
[
70,
21,
45,
45
] |
[
1,
1,
1
] | -0.827876
| 0
| 0
| 225
| 225
|
[
"Yb",
"Sc",
"Rh"
] |
mp-1071492
|
mp-1071492
|
ErSnGe
|
# generated using pymatgen
data_ErSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.28443299
_cell_length_b 8.28443299
_cell_length_c 4.11381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.19247671
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnGe
_chemical_formula_sum 'Er2 Sn2 Ge2'
_cell_volume 140.34699082
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.90686000 0.09314000 0.75000000 1
Er Er1 1 0.09314000 0.90686000 0.25000000 1
Sn Sn2 1 0.25313300 0.74686700 0.75000000 1
Sn Sn3 1 0.74686700 0.25313300 0.25000000 1
Ge Ge4 1 0.55610100 0.44389900 0.75000000 1
Ge Ge5 1 0.44389900 0.55610100 0.25000000 1
|
# generated using pymatgen
data_ErSnGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26145000
_cell_length_b 16.01147600
_cell_length_c 4.11381100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErSnGe
_chemical_formula_sum 'Er4 Sn4 Ge4'
_cell_volume 280.69398172
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.00000000 0.09314000 0.25000000 1.0
Er Er1 1 0.50000000 0.40686000 0.75000000 1.0
Er Er2 1 0.50000000 0.59314000 0.25000000 1.0
Er Er3 1 0.00000000 0.90686000 0.75000000 1.0
Sn Sn4 1 0.50000000 0.24686700 0.25000000 1.0
Sn Sn5 1 0.00000000 0.25313300 0.75000000 1.0
Sn Sn6 1 0.00000000 0.74686700 0.25000000 1.0
Sn Sn7 1 0.50000000 0.75313300 0.75000000 1.0
Ge Ge8 1 0.00000000 0.44389900 0.25000000 1.0
Ge Ge9 1 0.50000000 0.05610100 0.75000000 1.0
Ge Ge10 1 0.50000000 0.94389900 0.25000000 1.0
Ge Ge11 1 0.00000000 0.55610100 0.75000000 1.0
|
[
[
1.02845275,
0.3835590325576365,
1.4411400447545384
],
[
3.0853582500000005,
3.734532362735858,
5.747264035833172
],
[
1.0284527500000005,
3.075666566128666,
3.2717184143986313
],
[
3.08535825,
1.0424248291648288,
3.91668566618908
],
[
1.0284527500000002,
1.828016652279387,
6.868376902796815
],
[
3.0853582500000005,
2.2900747430141073,
0.3200271777908959
]
] |
[
[
4.113811,
0,
2.518982736723586e-16
],
[
6.622396046209931e-16,
4.1180913952934945,
-1.0960289094122904
],
[
0,
0,
8.28443299
]
] |
[
68,
68,
50,
50,
32,
32
] |
[
1,
1,
1
] | -0.599834
| 0
| 0
| 63
| 63
|
[
"Er",
"Ge",
"Sn"
] |
mp-1187524
|
mp-1187524
|
TbGdIr2
|
# generated using pymatgen
data_TbGdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89734520
_cell_length_b 4.89734520
_cell_length_c 4.89734520
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGdIr2
_chemical_formula_sum 'Tb1 Gd1 Ir2'
_cell_volume 83.05526223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.75000000 0.75000000 0.75000000 1
Gd Gd1 1 0.24999900 0.24999900 0.24999900 1
Ir Ir2 1 0.00000000 0.00000000 0.00000000 1
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_TbGdIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.92589200
_cell_length_b 6.92589200
_cell_length_c 6.92589200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGdIr2
_chemical_formula_sum 'Tb4 Gd4 Ir8'
_cell_volume 332.22104912
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Tb Tb1 1 0.00000000 0.50000000 0.50000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Tb Tb3 1 0.50000000 0.50000000 0.00000000 1.0
Gd Gd4 1 0.00000000 0.00000000 0.50000000 1.0
Gd Gd5 1 0.00000000 0.50000000 0.00000000 1.0
Gd Gd6 1 0.50000000 0.00000000 0.00000000 1.0
Gd Gd7 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir8 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir9 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir10 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir11 1 0.25000000 0.75000000 0.25000000 1.0
Ir Ir12 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir13 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir14 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir15 1 0.75000000 0.75000000 0.75000000 1.0
|
[
[
1.4137417847672606,
0.9996664028557019,
2.448672600000001
],
[
4.241214044367505,
2.9990032072327195,
7.346017800000001
],
[
0,
0,
0
],
[
2.8274835695345213,
1.999332805711406,
4.897345200000001
]
] |
[
[
4.241225354301783,
0,
2.4486726000000005
],
[
1.413741784767261,
3.998665611422811,
2.4486726000000005
],
[
0,
0,
4.8973452
]
] |
[
65,
64,
77,
77
] |
[
1,
1,
1
] | -0.773482
| 0
| 0
| 225
| 225
|
[
"Gd",
"Ir",
"Tb"
] |
mp-1186042
|
mp-1186042
|
Na3Ca
|
# generated using pymatgen
data_Na3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63925980
_cell_length_b 7.63925980
_cell_length_c 5.99917200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999830
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ca
_chemical_formula_sum 'Na6 Ca2'
_cell_volume 303.19673008
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16165100 0.32330200 0.25000000 1
Na Na1 1 0.67669800 0.83834900 0.25000000 1
Na Na2 1 0.16165100 0.83834900 0.25000000 1
Na Na3 1 0.83834900 0.67669800 0.75000000 1
Na Na4 1 0.32330200 0.16165100 0.75000000 1
Na Na5 1 0.83834900 0.16165100 0.75000000 1
Ca Ca6 1 0.33333300 0.66666700 0.75000000 1
Ca Ca7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Na3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.63925980
_cell_length_b 7.63925980
_cell_length_c 5.99917200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na3Ca
_chemical_formula_sum 'Na6 Ca2'
_cell_volume 303.19672456
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.16165100 0.32330200 0.25000000 1.0
Na Na1 1 0.67669800 0.83834900 0.25000000 1.0
Na Na2 1 0.16165100 0.83834900 0.25000000 1.0
Na Na3 1 0.83834900 0.67669800 0.75000000 1.0
Na Na4 1 0.32330200 0.16165100 0.75000000 1.0
Na Na5 1 0.83834900 0.16165100 0.75000000 1.0
Ca Ca6 1 0.33333333 0.66666667 0.75000000 1.0
Ca Ca7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.499379000000001,
5.546343585124078,
-1.9672890856686243
],
[
4.499379,
2.138899162231702,
-6.346241407666205e-8
],
[
4.499379000000001,
5.546343585124078,
1.9672887565419754
],
[
1.4997930000000004,
1.0694495811158506,
5.786918789374093
],
[
1.499793000000001,
4.476894004008227,
3.8196297671678843
],
[
1.4997930000000004,
1.0694495811158506,
1.8523409471634944
],
[
1.4997930000000017,
4.410528777493286,
-1.3086302144951323e-7
],
[
4.499379,
2.205264388746643,
3.8196298345684903
]
] |
[
[
5.999172,
0,
3.6734333936672126e-16
],
[
2.5329018634841007e-15,
6.6157931662399285,
-3.819630096294532
],
[
0,
0,
7.6392598000000005
]
] |
[
11,
11,
11,
11,
11,
11,
20,
20
] |
[
1,
1,
1
] | 0.069657
| 0
| 0.069657
| 194
| 194
|
[
"Ca",
"Na"
] |
mp-19192
|
mp-19192
|
Y2MnNiO6
|
# generated using pymatgen
data_Y2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27990658
_cell_length_b 5.59981800
_cell_length_c 7.57945299
_cell_angle_alpha 90.00028672
_cell_angle_beta 89.59375380
_cell_angle_gamma 89.99991616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnNiO6
_chemical_formula_sum 'Y4 Mn2 Ni2 O12'
_cell_volume 224.09238418
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.48090000 0.42928200 0.74871400 1
Y Y1 1 0.01909900 0.92928300 0.75128700 1
Y Y2 1 0.51910000 0.57071800 0.25128600 1
Y Y3 1 0.98090100 0.07071700 0.24871300 1
Mn Mn4 1 0.50000000 0.00000000 0.00000000 1
Mn Mn5 1 0.00000000 0.50000000 0.50000000 1
Ni Ni6 1 0.50000000 0.00000000 0.50000000 1
Ni Ni7 1 0.00000000 0.50000000 0.00000000 1
O O8 1 0.20201900 0.18805500 0.94745500 1
O O9 1 0.29798100 0.68805400 0.55254500 1
O O10 1 0.79798100 0.81194500 0.05254500 1
O O11 1 0.70201900 0.31194600 0.44745500 1
O O12 1 0.18353800 0.20725900 0.55752200 1
O O13 1 0.31646100 0.70725800 0.94247800 1
O O14 1 0.81646100 0.79274100 0.44247800 1
O O15 1 0.68353900 0.29274200 0.05752200 1
O O16 1 0.10807200 0.46276500 0.25762000 1
O O17 1 0.39192800 0.96276500 0.24238100 1
O O18 1 0.89192800 0.53723500 0.74238000 1
O O19 1 0.60807200 0.03723500 0.75761900 1
|
# generated using pymatgen
data_Y2MnNiO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.27990658
_cell_length_b 5.59981800
_cell_length_c 9.20641258
_cell_angle_alpha 90.00000000
_cell_angle_beta 124.58761944
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2MnNiO6
_chemical_formula_sum 'Y4 Mn2 Ni2 O12'
_cell_volume 224.09238438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.77038600 0.07071800 0.75128600 1.0
Y Y1 1 0.22961400 0.57071800 0.74871400 1.0
Y Y2 1 0.22961400 0.92928200 0.24871400 1.0
Y Y3 1 0.77038600 0.42928200 0.25128600 1.0
Mn Mn4 1 0.50000000 0.50000000 0.50000000 1.0
Mn Mn5 1 0.50000000 0.00000000 0.00000000 1.0
Ni Ni6 1 0.00000000 0.50000000 0.00000000 1.0
Ni Ni7 1 0.00000000 0.00000000 0.50000000 1.0
O O8 1 0.85052600 0.31194500 0.55254500 1.0
O O9 1 0.14947400 0.81194500 0.94745500 1.0
O O10 1 0.14947400 0.68805500 0.44745500 1.0
O O11 1 0.85052600 0.18805500 0.05254500 1.0
O O12 1 0.25894000 0.29274100 0.94247800 1.0
O O13 1 0.74106000 0.79274100 0.55752200 1.0
O O14 1 0.74106000 0.70725900 0.05752200 1.0
O O15 1 0.25894000 0.20725900 0.44247800 1.0
O O16 1 0.63430800 0.03723500 0.24238000 1.0
O O17 1 0.36569200 0.53723500 0.25762000 1.0
O O18 1 0.36569200 0.96276500 0.75762000 1.0
O O19 1 0.63430800 0.46276500 0.74238000 1.0
|
[
[
2.5390468535105373,
2.4039010706432005,
5.692833502108336
],
[
0.100846200496442,
5.203815670422998,
5.695033447422826
],
[
2.740735402138516,
3.1959169292803935,
1.924027451460204
],
[
5.178936055152612,
0.39600232950059683,
1.9218275061457137
],
[
2.6398869313127222,
0,
0.01871799311137493
],
[
0.000004196511804594682,
2.799908999961797,
3.789712483672895
],
[
2.6398869313127222,
0,
3.808444488111375
],
[
0.000004196511804594682,
2.799908999961797,
-0.000014011327105071637
],
[
1.0666162143037845,
1.0530737739756315,
7.188748143340947
],
[
1.573278070212459,
3.852977174119429,
4.199124783870871
],
[
4.21316604134527,
4.546744225947963,
0.4281128102275935
],
[
3.7065041854365943,
1.7468408258041657,
3.4177361696976685
],
[
0.9690408747282291,
1.1606126788461641,
4.232576907982842
],
[
1.6708484523734024,
3.960516078989962,
7.155294905498887
],
[
4.310736101146962,
4.439205321077431,
3.384284008149711
],
[
3.608933803275651,
1.6393019209336328,
0.4615660480696534
],
[
0.5705996048792275,
2.591399776734642,
1.9566514932832897
],
[
2.06929929094044,
5.391308776696439,
1.8517606271468194
],
[
4.709182650769827,
3.0084182231889525,
5.660209460285251
],
[
3.210482964708613,
0.208509223227155,
5.765100326421721
]
] |
[
[
5.2797738626254445,
0,
0.03743598622274986
],
[
0.000008393023609189364,
5.599817999923594,
-0.000028022654210143273
],
[
0,
0,
7.57945299
]
] |
[
39,
39,
39,
39,
25,
25,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.83147
| 0
| 0
| 14
| 14
|
[
"Mn",
"Ni",
"O",
"Y"
] |
mp-571552
|
mp-571552
|
Lu(CoGe)2
|
# generated using pymatgen
data_Lu(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.73598888
_cell_length_b 5.73598888
_cell_length_c 5.73598888
_cell_angle_alpha 139.96397832
_cell_angle_beta 139.96397832
_cell_angle_gamma 57.90799645
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(CoGe)2
_chemical_formula_sum 'Lu1 Co2 Ge2'
_cell_volume 77.40168621
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1
Co Co1 1 0.75000000 0.25000000 0.50000000 1
Co Co2 1 0.25000000 0.75000000 0.50000000 1
Ge Ge3 1 0.37400500 0.37400500 0.00000000 1
Ge Ge4 1 0.62599500 0.62599500 0.00000000 1
|
# generated using pymatgen
data_Lu(CoGe)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.92703600
_cell_length_b 3.92703600
_cell_length_c 10.03808001
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Lu(CoGe)2
_chemical_formula_sum 'Lu2 Co4 Ge4'
_cell_volume 154.80337267
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu Lu0 1 0.00000000 0.00000000 0.00000000 1.0
Lu Lu1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 0.00000000 0.75000000 1.0
Co Co3 1 0.00000000 0.50000000 0.75000000 1.0
Co Co4 1 0.00000000 0.50000000 0.25000000 1.0
Co Co5 1 0.50000000 0.00000000 0.25000000 1.0
Ge Ge6 1 0.00000000 0.00000000 0.62599500 1.0
Ge Ge7 1 0.50000000 0.50000000 0.87400500 1.0
Ge Ge8 1 0.50000000 0.50000000 0.12599500 1.0
Ge Ge9 1 0.00000000 0.00000000 0.37400500 1.0
|
[
[
0,
0,
0
],
[
2.6448986539838115,
0.9142840530363526,
1.523709079217248
],
[
0.55512724035259,
2.7428521591090576,
1.5237090793023316
],
[
1.1968256846112857,
1.3677872290234443,
3.285038149441515
],
[
2.003200209725115,
2.2893489831219656,
-0.23761999092193664
]
] |
[
[
3.6897843607994223,
0,
-1.3442853608252932
],
[
-0.48975846646302096,
3.6571362121454114,
-1.3442853606551266
],
[
0,
0,
5.735988879999999
]
] |
[
71,
27,
27,
32,
32
] |
[
1,
1,
1
] | -0.581264
| 0
| 0
| 139
| 139
|
[
"Lu",
"Co",
"Ge"
] |
mp-1103598
|
mp-1103598
|
RbV5Se8
|
# generated using pymatgen
data_RbV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.70745400
_cell_length_b 9.02066889
_cell_length_c 9.58468359
_cell_angle_alpha 103.81402101
_cell_angle_beta 101.15157091
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbV5Se8
_chemical_formula_sum 'Rb1 V5 Se8'
_cell_volume 305.03971072
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
V V1 1 0.00000000 0.00000000 0.00000000 1
V V2 1 0.34871500 0.00966400 0.69742900 1
V V3 1 0.65128500 0.99033600 0.30257100 1
V V4 1 0.28768600 0.65397900 0.57537200 1
V V5 1 0.71231400 0.34602100 0.42462800 1
Se Se6 1 0.57203600 0.17108400 0.14407100 1
Se Se7 1 0.42796400 0.82891600 0.85592900 1
Se Se8 1 0.08782900 0.82348400 0.17565800 1
Se Se9 1 0.91217100 0.17651600 0.82434200 1
Se Se10 1 0.16357000 0.48700900 0.32713900 1
Se Se11 1 0.83643000 0.51299100 0.67286100 1
Se Se12 1 0.23926400 0.15481300 0.47852800 1
Se Se13 1 0.76073600 0.84518700 0.52147200 1
|
# generated using pymatgen
data_RbV5Se8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.80742999
_cell_length_b 3.70745400
_cell_length_c 9.02066889
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.08529582
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbV5Se8
_chemical_formula_sum 'Rb2 V10 Se16'
_cell_volume 610.07942148
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
V V2 1 0.00000000 0.00000000 0.00000000 1.0
V V3 1 0.34871450 0.00000000 0.00966400 1.0
V V4 1 0.15128550 0.50000000 0.99033600 1.0
V V5 1 0.28768600 0.00000000 0.65397900 1.0
V V6 1 0.21231400 0.50000000 0.34602100 1.0
V V7 1 0.50000000 0.50000000 0.00000000 1.0
V V8 1 0.84871450 0.50000000 0.00966400 1.0
V V9 1 0.65128550 0.00000000 0.99033600 1.0
V V10 1 0.78768600 0.50000000 0.65397900 1.0
V V11 1 0.71231400 0.00000000 0.34602100 1.0
Se Se12 1 0.07203550 0.50000000 0.17108400 1.0
Se Se13 1 0.42796450 0.00000000 0.82891600 1.0
Se Se14 1 0.08782900 0.00000000 0.82348400 1.0
Se Se15 1 0.41217100 0.50000000 0.17651600 1.0
Se Se16 1 0.16356950 0.00000000 0.48700900 1.0
Se Se17 1 0.33643050 0.50000000 0.51299100 1.0
Se Se18 1 0.23926400 0.00000000 0.15481300 1.0
Se Se19 1 0.26073600 0.50000000 0.84518700 1.0
Se Se20 1 0.57203550 0.00000000 0.17108400 1.0
Se Se21 1 0.92796450 0.50000000 0.82891600 1.0
Se Se22 1 0.58782900 0.50000000 0.82348400 1.0
Se Se23 1 0.91217100 0.00000000 0.17651600 1.0
Se Se24 1 0.66356950 0.50000000 0.48700900 1.0
Se Se25 1 0.83643050 0.00000000 0.51299100 1.0
Se Se26 1 0.73926400 0.50000000 0.15481300 1.0
Se Se27 1 0.76073600 0.00000000 0.84518700 1.0
|
[
[
1.6064331836000705,
4.374729001913112,
-1.4354578303563321
],
[
0,
0,
0
],
[
1.9485386207693016,
8.664903241677246,
0.2999887932649323
],
[
1.2643277464308396,
0.08455476214897667,
6.4137791362924474
],
[
2.444092984537171,
3.0274962079419527,
2.8138809513423255
],
[
0.7687733826629705,
5.721961795884269,
3.899886978215054
],
[
1.2047557232779063,
7.252565730699618,
6.111558873552696
],
[
2.008110643922235,
1.4968922731266057,
0.6022090560046823
],
[
3.2430331670185986,
1.5444193290033887,
6.866800164920152
],
[
-0.030166799818457594,
7.205038674822834,
-0.15303223536277302
],
[
2.82466948745229,
4.488393210840818,
4.744486267360114
],
[
0.3881968797478501,
4.2610647929854055,
1.9692816621972637
],
[
2.4082863015924345,
7.394928161879875,
2.632238325107747
],
[
0.8045800656077066,
1.354529841946348,
4.081529604449631
]
] |
[
[
3.6374534902174225,
0,
-0.7170406324756569
],
[
-0.4245871230172815,
8.749458003826224,
-2.153875028237007
],
[
0,
0,
9.584683590270043
]
] |
[
37,
23,
23,
23,
23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] |
[
1,
1,
1
] | -1.051392
| 0
| 0
| 12
| 12
|
[
"Rb",
"Se",
"V"
] |
mp-1211
|
mp-1211
|
ScCd
|
# generated using pymatgen
data_ScCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54696800
_cell_length_b 3.54696800
_cell_length_c 3.54696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd
_chemical_formula_sum 'Sc1 Cd1'
_cell_volume 44.62434054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_ScCd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.54696800
_cell_length_b 3.54696800
_cell_length_c 3.54696800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCd
_chemical_formula_sum 'Sc1 Cd1'
_cell_volume 44.62434054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.773484,
1.773484,
1.7734840000000003
],
[
0,
0,
0
]
] |
[
[
3.546968,
0,
2.1718915039390447e-16
],
[
-2.1718915039390447e-16,
3.546968,
2.1718915039390447e-16
],
[
0,
0,
3.546968
]
] |
[
21,
48
] |
[
1,
1,
1
] | -0.290162
| 0
| 0
| 221
| 221
|
[
"Sc",
"Cd"
] |
mp-1183588
|
mp-1183588
|
CaYbHg2
|
# generated using pymatgen
data_CaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.34319865
_cell_length_b 5.34319865
_cell_length_c 5.34319865
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYbHg2
_chemical_formula_sum 'Ca1 Yb1 Hg2'
_cell_volume 107.86709054
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.50000000 0.50000000 0.50000000 1
Yb Yb1 1 0.00000000 0.00000000 0.00000000 1
Hg Hg2 1 0.25000000 0.25000000 0.25000000 1
Hg Hg3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_CaYbHg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55642400
_cell_length_b 7.55642400
_cell_length_c 7.55642400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaYbHg2
_chemical_formula_sum 'Ca4 Yb4 Hg8'
_cell_volume 431.46836169
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.00000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
Ca Ca2 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.00000000 0.00000000 1.0
Yb Yb4 1 0.00000000 0.00000000 0.00000000 1.0
Yb Yb5 1 0.00000000 0.50000000 0.50000000 1.0
Yb Yb6 1 0.50000000 0.00000000 0.50000000 1.0
Yb Yb7 1 0.50000000 0.50000000 0.00000000 1.0
Hg Hg8 1 0.75000000 0.25000000 0.75000000 1.0
Hg Hg9 1 0.75000000 0.25000000 0.25000000 1.0
Hg Hg10 1 0.75000000 0.75000000 0.25000000 1.0
Hg Hg11 1 0.75000000 0.75000000 0.75000000 1.0
Hg Hg12 1 0.25000000 0.25000000 0.25000000 1.0
Hg Hg13 1 0.25000000 0.25000000 0.75000000 1.0
Hg Hg14 1 0.25000000 0.75000000 0.75000000 1.0
Hg Hg15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
3.084897178911145,
2.1813517144713206,
5.34319865
],
[
0,
0,
0
],
[
4.627345768366717,
3.272027571706981,
8.014797975
],
[
1.5424485894555742,
1.0906758572356599,
2.6715993250000016
]
] |
[
[
4.627345768366717,
0,
2.6715993250000003
],
[
1.5424485894555724,
4.362703428942641,
2.6715993250000003
],
[
0,
0,
5.34319865
]
] |
[
20,
70,
80,
80
] |
[
1,
1,
1
] | -0.588911
| 0
| 0.006046
| 225
| 225
|
[
"Ca",
"Hg",
"Yb"
] |
mp-864902
|
mp-864902
|
MgTlRh2
|
# generated using pymatgen
data_MgTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.55558211
_cell_length_b 4.55558211
_cell_length_c 4.55558211
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTlRh2
_chemical_formula_sum 'Mg1 Tl1 Rh2'
_cell_volume 66.85234375
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Tl Tl1 1 0.00000000 0.00000000 0.00000000 1
Rh Rh2 1 0.25000000 0.25000000 0.25000000 1
Rh Rh3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgTlRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44256600
_cell_length_b 6.44256600
_cell_length_c 6.44256600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTlRh2
_chemical_formula_sum 'Mg4 Tl4 Rh8'
_cell_volume 267.40937556
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Tl Tl4 1 0.00000000 0.00000000 0.00000000 1.0
Tl Tl5 1 0.00000000 0.50000000 0.50000000 1.0
Tl Tl6 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl7 1 0.50000000 0.50000000 0.00000000 1.0
Rh Rh8 1 0.75000000 0.25000000 0.75000000 1.0
Rh Rh9 1 0.75000000 0.25000000 0.25000000 1.0
Rh Rh10 1 0.75000000 0.75000000 0.25000000 1.0
Rh Rh11 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh12 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh13 1 0.25000000 0.25000000 0.75000000 1.0
Rh Rh14 1 0.25000000 0.75000000 0.75000000 1.0
Rh Rh15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.6301665575239417,
1.859808608475258,
4.55558211
],
[
0,
0,
0
],
[
3.945249836285913,
2.7897129127128864,
6.833373164999999
],
[
1.3150832787619715,
0.9299043042376294,
2.277791055000001
]
] |
[
[
3.9452498362859143,
0,
2.2777910550000002
],
[
1.3150832787619702,
3.7196172169505144,
2.2777910550000007
],
[
0,
0,
4.555582109999999
]
] |
[
12,
81,
45,
45
] |
[
1,
1,
1
] | -0.265375
| 0
| 0
| 225
| 225
|
[
"Mg",
"Tl",
"Rh"
] |
mp-3922
|
mp-3922
|
AgSbS2
|
# generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88907020
_cell_length_b 6.88907020
_cell_length_c 13.27130029
_cell_angle_alpha 81.61729739
_cell_angle_beta 81.61729739
_cell_angle_gamma 39.55060323
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbS2
_chemical_formula_sum 'Ag4 Sb4 S8'
_cell_volume 396.21866615
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 0.00000000 1
Ag Ag1 1 0.99788700 0.00211300 0.75000000 1
Ag Ag2 1 0.50000000 0.50000000 0.50000000 1
Ag Ag3 1 0.00211300 0.99788700 0.25000000 1
Sb Sb4 1 0.77318200 0.71900300 0.62614600 1
Sb Sb5 1 0.28099700 0.22681800 0.87385400 1
Sb Sb6 1 0.22681800 0.28099700 0.37385400 1
Sb Sb7 1 0.71900300 0.77318200 0.12614600 1
S S8 1 0.08382000 0.69717300 0.91489200 1
S S9 1 0.30282700 0.91618000 0.58510800 1
S S10 1 0.91618000 0.30282700 0.08510800 1
S S11 1 0.69717300 0.08382000 0.41489200 1
S S12 1 0.20276300 0.50804900 0.19794600 1
S S13 1 0.50804900 0.20276300 0.69794600 1
S S14 1 0.79723700 0.49195100 0.80205400 1
S S15 1 0.49195100 0.79723700 0.30205400 1
|
# generated using pymatgen
data_AgSbS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.96559800
_cell_length_b 4.66159000
_cell_length_c 13.27130029
_cell_angle_alpha 90.00000000
_cell_angle_beta 98.91218784
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural AgSbS2
_chemical_formula_sum 'Ag8 Sb8 S16'
_cell_volume 792.43733273
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ag Ag0 1 0.00000000 0.50000000 0.00000000 1.0
Ag Ag1 1 0.00000000 0.00211300 0.25000000 1.0
Ag Ag2 1 0.00000000 0.50000000 0.50000000 1.0
Ag Ag3 1 0.00000000 0.99788700 0.75000000 1.0
Ag Ag4 1 0.50000000 0.00000000 0.00000000 1.0
Ag Ag5 1 0.50000000 0.50211300 0.25000000 1.0
Ag Ag6 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag7 1 0.50000000 0.49788700 0.75000000 1.0
Sb Sb8 1 0.74609250 0.97291050 0.37385400 1.0
Sb Sb9 1 0.75390750 0.47291050 0.12614600 1.0
Sb Sb10 1 0.75390750 0.52708950 0.62614600 1.0
Sb Sb11 1 0.74609250 0.02708950 0.87385400 1.0
Sb Sb12 1 0.24609250 0.47291050 0.37385400 1.0
Sb Sb13 1 0.25390750 0.97291050 0.12614600 1.0
Sb Sb14 1 0.25390750 0.02708950 0.62614600 1.0
Sb Sb15 1 0.24609250 0.52708950 0.87385400 1.0
S S16 1 0.89049650 0.80667650 0.08510800 1.0
S S17 1 0.60950350 0.30667650 0.41489200 1.0
S S18 1 0.60950350 0.69332350 0.91489200 1.0
S S19 1 0.89049650 0.19332350 0.58510800 1.0
S S20 1 0.85540600 0.65264300 0.80205400 1.0
S S21 1 0.85540600 0.34735700 0.30205400 1.0
S S22 1 0.64459400 0.84735700 0.19794600 1.0
S S23 1 0.64459400 0.15264300 0.69794600 1.0
S S24 1 0.39049650 0.30667650 0.08510800 1.0
S S25 1 0.10950350 0.80667650 0.41489200 1.0
S S26 1 0.10950350 0.19332350 0.91489200 1.0
S S27 1 0.39049650 0.69332350 0.58510800 1.0
S S28 1 0.35540600 0.15264300 0.80205400 1.0
S S29 1 0.35540600 0.84735700 0.30205400 1.0
S S30 1 0.14459400 0.34735700 0.19794600 1.0
S S31 1 0.14459400 0.65264300 0.69794600 1.0
|
[
[
2.330795000516734,
1.4220917197432953e-15,
7.749774251813248e-18
],
[
0.00984993967218335,
1.4220917197432953e-15,
9.9534752175
],
[
2.330795000516734,
1.4220917197432953e-15,
6.635650145
],
[
4.651740061361284,
1.4220917197432953e-15,
3.3178250725000007
],
[
-0.12628014233299667,
3.25231728510253,
7.799763481262232
],
[
2.204514858183738,
3.152214454020044,
11.102868235070325
],
[
2.4570751428497304,
3.152214454020044,
4.467218090070325
],
[
0.1262801423329966,
3.2523172851025315,
1.1641133362622333
],
[
3.760395106468675,
1.4026372825900175,
11.921853635299478
],
[
1.42960010595194,
5.001894456532557,
6.980778081033077
],
[
-1.4296001059519408,
5.001894456532557,
0.34512793603307795
],
[
0.9011948945647935,
1.4026372825900175,
5.286203490299479
],
[
3.042354083044486,
1.8521137245733799,
2.3365638855903397
],
[
1.619235917988982,
1.8521137245733799,
8.972214030590337
],
[
-0.7115590825277516,
4.552418014549195,
9.930417685742217
],
[
0.7115590825277514,
4.552418014549195,
3.2947675407422174
]
] |
[
[
4.661590001033469,
0,
2.854400636851472e-16
],
[
-2.3307950005167344,
6.4045317391225725,
-1.0043187186674423
],
[
0,
0,
13.27130029
]
] |
[
47,
47,
47,
47,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -0.441774
| 1.46
| 0
| 15
| 15
|
[
"Ag",
"S",
"Sb"
] |
mp-1208894
|
mp-1208894
|
Sm2Si5Pd3
|
# generated using pymatgen
data_Sm2Si5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.26129903
_cell_length_b 8.26129903
_cell_length_c 8.26129903
_cell_angle_alpha 137.63979101
_cell_angle_beta 105.62855791
_cell_angle_gamma 89.52310392
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si5Pd3
_chemical_formula_sum 'Sm4 Si10 Pd6'
_cell_volume 349.69041943
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.63787400 0.87108600 0.76678800 1
Sm Sm1 1 0.36212600 0.12891400 0.23321200 1
Sm Sm2 1 0.10429800 0.37108600 0.73321200 1
Sm Sm3 1 0.89570200 0.62891400 0.26678800 1
Si Si4 1 0.27505000 0.02505000 0.75000000 1
Si Si5 1 0.72495000 0.97495000 0.25000000 1
Si Si6 1 0.72495000 0.47495000 0.75000000 1
Si Si7 1 0.27505000 0.52505000 0.25000000 1
Si Si8 1 0.46234600 0.61374200 0.84860400 1
Si Si9 1 0.53765400 0.38625800 0.15139600 1
Si Si10 1 0.76513800 0.11374200 0.65139600 1
Si Si11 1 0.23486200 0.88625800 0.34860400 1
Si Si12 1 0.00000000 0.75000000 0.75000000 1
Si Si13 1 0.00000000 0.25000000 0.25000000 1
Pd Pd14 1 0.24720400 0.63802600 0.60917900 1
Pd Pd15 1 0.75279600 0.36197400 0.39082100 1
Pd Pd16 1 0.02884700 0.13802600 0.89082100 1
Pd Pd17 1 0.97115300 0.86197400 0.10917900 1
Pd Pd18 1 0.50000000 0.75000000 0.25000000 1
Pd Pd19 1 0.50000000 0.25000000 0.75000000 1
|
# generated using pymatgen
data_Sm2Si5Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.96962800
_cell_length_b 9.98626800
_cell_length_c 11.73176200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm2Si5Pd3
_chemical_formula_sum 'Sm8 Si20 Pd12'
_cell_volume 699.38083888
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.50000000 0.26678800 0.37108600 1.0
Sm Sm1 1 0.50000000 0.73321200 0.62891400 1.0
Sm Sm2 1 0.00000000 0.73321200 0.37108600 1.0
Sm Sm3 1 0.00000000 0.26678800 0.62891400 1.0
Sm Sm4 1 0.00000000 0.76678800 0.87108600 1.0
Sm Sm5 1 0.00000000 0.23321200 0.12891400 1.0
Sm Sm6 1 0.50000000 0.23321200 0.87108600 1.0
Sm Sm7 1 0.50000000 0.76678800 0.12891400 1.0
Si Si8 1 0.75000000 0.00000000 0.27505000 1.0
Si Si9 1 0.25000000 0.00000000 0.72495000 1.0
Si Si10 1 0.75000000 0.00000000 0.72495000 1.0
Si Si11 1 0.25000000 0.00000000 0.27505000 1.0
Si Si12 1 0.00000000 0.84860400 0.61374200 1.0
Si Si13 1 0.00000000 0.15139600 0.38625800 1.0
Si Si14 1 0.50000000 0.15139600 0.61374200 1.0
Si Si15 1 0.50000000 0.84860400 0.38625800 1.0
Si Si16 1 0.75000000 0.00000000 0.00000000 1.0
Si Si17 1 0.25000000 0.00000000 0.00000000 1.0
Si Si18 1 0.25000000 0.50000000 0.77505000 1.0
Si Si19 1 0.75000000 0.50000000 0.22495000 1.0
Si Si20 1 0.25000000 0.50000000 0.22495000 1.0
Si Si21 1 0.75000000 0.50000000 0.77505000 1.0
Si Si22 1 0.50000000 0.34860400 0.11374200 1.0
Si Si23 1 0.50000000 0.65139600 0.88625800 1.0
Si Si24 1 0.00000000 0.65139600 0.11374200 1.0
Si Si25 1 0.00000000 0.34860400 0.88625800 1.0
Si Si26 1 0.25000000 0.50000000 0.50000000 1.0
Si Si27 1 0.75000000 0.50000000 0.50000000 1.0
Pd Pd28 1 0.50000000 0.10917850 0.13802550 1.0
Pd Pd29 1 0.50000000 0.89082150 0.86197450 1.0
Pd Pd30 1 0.00000000 0.89082150 0.13802550 1.0
Pd Pd31 1 0.00000000 0.10917850 0.86197450 1.0
Pd Pd32 1 0.25000000 0.00000000 0.50000000 1.0
Pd Pd33 1 0.75000000 0.00000000 0.50000000 1.0
Pd Pd34 1 0.00000000 0.60917850 0.63802550 1.0
Pd Pd35 1 0.00000000 0.39082150 0.36197450 1.0
Pd Pd36 1 0.50000000 0.39082150 0.63802550 1.0
Pd Pd37 1 0.50000000 0.60917850 0.36197450 1.0
Pd Pd38 1 0.75000000 0.50000000 0.00000000 1.0
Pd Pd39 1 0.25000000 0.50000000 0.00000000 1.0
|
[
[
6.943556939182709,
6.811243900293978,
6.8638847109475325
],
[
0.9615039400547888,
0.7931199397934371,
5.77983849616422
],
[
2.9125028008584706,
2.7537378599554954,
9.005977010662921
],
[
4.992558078379027,
4.8506259801319205,
3.6377461964488296
],
[
4.6180554125000715,
5.512783565871372,
8.734916540270138
],
[
3.2870054667374258,
2.0915802742160436,
3.9088066668416133
],
[
6.07019324038213,
2.091580274216043,
4.987222371507764
],
[
1.8348676388553677,
5.512783565871372,
7.656500835603988
],
[
3.9655867755764875,
1.7859761002106107,
6.288165660074621
],
[
3.9394741036610097,
5.818387739876805,
6.355557547037132
],
[
1.890534210963011,
4.088516636078359,
3.3821863849654696
],
[
6.014526668274487,
3.5158472040090567,
9.261536822146281
],
[
3.730279218770442,
7.604363840087415,
2.764800620289683
],
[
6.513466992415147,
7.604363840087416,
3.8432163249558324
],
[
5.822708034736708,
7.385000756392413,
9.75657631777312
],
[
2.0823528445007904,
0.21936308369500074,
2.8871468893386303
],
[
2.52885517575403,
5.724527076998605,
9.996099256567938
],
[
5.3762057034834685,
1.8798367630888098,
2.647623950543812
],
[
2.560936552796397,
3.802181920043708,
5.782653751222801
],
[
5.344124326441101,
3.8021819200437075,
6.86106945588895
]
] |
[
[
5.566375547289407,
0,
2.1568314093322987
],
[
2.3386853319480907,
7.604363840087416,
2.2255927679566083
],
[
0,
0,
8.261299029822844
]
] |
[
62,
62,
62,
62,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.796172
| 0
| 0
| 72
| 72
|
[
"Pd",
"Si",
"Sm"
] |
mp-1111928
|
mp-1111928
|
K2LiAsF6
|
# generated using pymatgen
data_K2LiAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.90066608
_cell_length_b 5.90066608
_cell_length_c 5.90066608
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiAsF6
_chemical_formula_sum 'K2 Li1 As1 F6'
_cell_volume 145.27407476
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As3 1 0.00000000 0.00000000 0.00000000 1
F F4 1 0.75166000 0.24834000 0.24834000 1
F F5 1 0.24834000 0.24834000 0.75166000 1
F F6 1 0.24834000 0.75166000 0.75166000 1
F F7 1 0.24834000 0.75166000 0.24834000 1
F F8 1 0.75166000 0.24834000 0.75166000 1
F F9 1 0.75166000 0.75166000 0.24834000 1
|
# generated using pymatgen
data_K2LiAsF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34480200
_cell_length_b 8.34480200
_cell_length_c 8.34480200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2LiAsF6
_chemical_formula_sum 'K8 Li4 As4 F24'
_cell_volume 581.09629848
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
As As12 1 0.00000000 0.00000000 0.00000000 1.0
As As13 1 0.00000000 0.50000000 0.50000000 1.0
As As14 1 0.50000000 0.00000000 0.50000000 1.0
As As15 1 0.50000000 0.50000000 0.00000000 1.0
F F16 1 0.00000000 0.24834000 0.00000000 1.0
F F17 1 0.74834000 0.50000000 0.00000000 1.0
F F18 1 0.00000000 0.75166000 0.00000000 1.0
F F19 1 0.00000000 0.50000000 0.74834000 1.0
F F20 1 0.00000000 0.50000000 0.25166000 1.0
F F21 1 0.75166000 0.00000000 0.00000000 1.0
F F22 1 0.00000000 0.74834000 0.50000000 1.0
F F23 1 0.74834000 0.00000000 0.50000000 1.0
F F24 1 0.00000000 0.25166000 0.50000000 1.0
F F25 1 0.00000000 0.00000000 0.24834000 1.0
F F26 1 0.00000000 0.00000000 0.75166000 1.0
F F27 1 0.75166000 0.50000000 0.50000000 1.0
F F28 1 0.50000000 0.24834000 0.50000000 1.0
F F29 1 0.24834000 0.50000000 0.50000000 1.0
F F30 1 0.50000000 0.75166000 0.50000000 1.0
F F31 1 0.50000000 0.50000000 0.24834000 1.0
F F32 1 0.50000000 0.50000000 0.75166000 1.0
F F33 1 0.25166000 0.00000000 0.50000000 1.0
F F34 1 0.50000000 0.74834000 0.00000000 1.0
F F35 1 0.24834000 0.00000000 0.00000000 1.0
F F36 1 0.50000000 0.25166000 0.00000000 1.0
F F37 1 0.50000000 0.00000000 0.74834000 1.0
F F38 1 0.50000000 0.00000000 0.25166000 1.0
F F39 1 0.25166000 0.50000000 0.00000000 1.0
|
[
[
1.7033755748430466,
1.2044684198790514,
2.9503330400000003
],
[
5.110126724529141,
3.6134052596371555,
8.85099912
],
[
3.4067511496860945,
2.4089368397581032,
5.900666080000001
],
[
0,
0,
0
],
[
2.549408155356091,
3.6214029299451522,
4.415704454307201
],
[
1.692065161026089,
1.1964707495710556,
5.900666080000001
],
[
4.264094144016096,
1.1964707495710556,
7.385627705692801
],
[
2.549408155356091,
3.6214029299451522,
7.3856277056928
],
[
4.264094144016096,
1.1964707495710556,
4.4157044543072015
],
[
5.1214371383460975,
3.6214029299451522,
5.900666080000001
]
] |
[
[
5.11012672452914,
0,
2.9503330400000003
],
[
1.7033755748430468,
4.817873679516207,
2.9503330400000003
],
[
0,
0,
5.90066608
]
] |
[
19,
19,
3,
33,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.826587
| 4.5789
| 0.002893
| 225
| 225
|
[
"As",
"F",
"K",
"Li"
] |
mp-1187486
|
mp-1187486
|
Tl3Sb
|
# generated using pymatgen
data_Tl3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99258900
_cell_length_b 4.99258900
_cell_length_c 4.99258900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Sb
_chemical_formula_sum 'Tl3 Sb1'
_cell_volume 124.44499844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Tl3Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99258900
_cell_length_b 4.99258900
_cell_length_c 4.99258900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tl3Sb
_chemical_formula_sum 'Tl3 Sb1'
_cell_volume 124.44499844
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.50000000 0.50000000 1.0
Tl Tl1 1 0.50000000 0.00000000 0.50000000 1.0
Tl Tl2 1 0.50000000 0.50000000 0.00000000 1.0
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5285395345770713e-16,
2.4962945,
2.4962945
],
[
2.4962945,
0,
2.4962945
],
[
2.4962945,
2.4962945,
3.0570790691541426e-16
],
[
0,
0,
0
]
] |
[
[
4.992589,
0,
3.0570790691541426e-16
],
[
-3.0570790691541426e-16,
4.992589,
3.0570790691541426e-16
],
[
0,
0,
4.992589
]
] |
[
81,
81,
81,
51
] |
[
1,
1,
1
] | -0.057657
| 0
| 0
| 221
| 221
|
[
"Sb",
"Tl"
] |
mp-1183252
|
mp-1183252
|
BIr
|
# generated using pymatgen
data_BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05035978
_cell_length_b 3.05035978
_cell_length_c 2.71945100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999529
_symmetry_Int_Tables_number 1
_chemical_formula_structural BIr
_chemical_formula_sum 'B1 Ir1'
_cell_volume 21.91361479
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333300 0.66666700 0.50000000 1
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_BIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.05035978
_cell_length_b 3.05035978
_cell_length_c 2.71945100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BIr
_chemical_formula_sum 'B1 Ir1'
_cell_volume 21.91361371
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B0 1 0.33333333 0.66666667 0.50000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.3597255000000006,
1.761126123693152,
-1.4477338333800308e-7
],
[
0,
0,
0
]
] |
[
[
2.719451,
0,
1.6651834812940344e-16
],
[
1.011388852805123e-15,
2.641689185539728,
-1.525180107160075
],
[
0,
0,
3.05035978
]
] |
[
5,
77
] |
[
1,
1,
1
] | -0.200508
| 0
| 0
| 187
| 187
|
[
"B",
"Ir"
] |
mp-31205
|
mp-31205
|
Zr3Fe
|
# generated using pymatgen
data_Zr3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69914623
_cell_length_b 5.69914623
_cell_length_c 9.06765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 146.92596716
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Fe
_chemical_formula_sum 'Zr6 Fe2'
_cell_volume 160.72596831
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.86306700 0.13693300 0.44110700 1
Zr Zr1 1 0.13693300 0.86306700 0.55889300 1
Zr Zr2 1 0.86306700 0.13693300 0.05889300 1
Zr Zr3 1 0.13693300 0.86306700 0.94110700 1
Zr Zr4 1 0.57325900 0.42674100 0.25000000 1
Zr Zr5 1 0.42674100 0.57325900 0.75000000 1
Fe Fe6 1 0.26556800 0.73443200 0.25000000 1
Fe Fe7 1 0.73443200 0.26556800 0.75000000 1
|
# generated using pymatgen
data_Zr3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.24435000
_cell_length_b 10.92681400
_cell_length_c 9.06765100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Fe
_chemical_formula_sum 'Zr12 Fe4'
_cell_volume 321.45193636
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.13693300 0.94110700 1.0
Zr Zr1 1 0.50000000 0.36306700 0.05889300 1.0
Zr Zr2 1 0.00000000 0.13693300 0.55889300 1.0
Zr Zr3 1 0.50000000 0.36306700 0.44110700 1.0
Zr Zr4 1 0.00000000 0.42674100 0.75000000 1.0
Zr Zr5 1 0.50000000 0.07325900 0.25000000 1.0
Zr Zr6 1 0.50000000 0.63693300 0.94110700 1.0
Zr Zr7 1 0.00000000 0.86306700 0.05889300 1.0
Zr Zr8 1 0.50000000 0.63693300 0.55889300 1.0
Zr Zr9 1 0.00000000 0.86306700 0.44110700 1.0
Zr Zr10 1 0.50000000 0.92674100 0.75000000 1.0
Zr Zr11 1 0.00000000 0.57325900 0.25000000 1.0
Fe Fe12 1 0.50000000 0.23443200 0.75000000 1.0
Fe Fe13 1 0.00000000 0.26556800 0.25000000 1.0
Fe Fe14 1 0.00000000 0.73443200 0.75000000 1.0
Fe Fe15 1 0.50000000 0.76556800 0.25000000 1.0
|
[
[
3.9433533341599103e-16,
1.4962414208297619,
5.067846670343
],
[
1.6221749993448593,
3.967165576861671,
3.999804329657001
],
[
3.9433533341599103e-16,
1.4962414208297619,
8.533629829657
],
[
1.6221749993448593,
3.967165576861671,
0.5340211703430008
],
[
5.65381635246468e-16,
4.662919531203681,
6.80073825
],
[
1.622174999344859,
0.8004874664877535,
2.2669127500000004
],
[
1.622174999344859,
2.561594858565596,
6.80073825
],
[
8.873884670523186e-17,
2.9018121391258376,
2.2669127500000004
]
] |
[
[
3.2443499986897177,
0,
9.190495557580384e-16
],
[
-1.6221749993448586,
5.4634069976914335,
3.489720594221103e-16
],
[
0,
0,
9.067651
]
] |
[
40,
40,
40,
40,
40,
40,
26,
26
] |
[
1,
1,
1
] | -0.109471
| 0
| 0
| 63
| 63
|
[
"Zr",
"Fe"
] |
mp-1185957
|
mp-1185957
|
MgScIr2
|
# generated using pymatgen
data_MgScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.49404402
_cell_length_b 4.49404402
_cell_length_c 4.49404402
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScIr2
_chemical_formula_sum 'Mg1 Sc1 Ir2'
_cell_volume 64.17959436
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Sc Sc1 1 0.00000000 0.00000000 0.00000000 1
Ir Ir2 1 0.25000000 0.25000000 0.25000000 1
Ir Ir3 1 0.75000000 0.75000000 0.75000000 1
|
# generated using pymatgen
data_MgScIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.35553800
_cell_length_b 6.35553800
_cell_length_c 6.35553800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgScIr2
_chemical_formula_sum 'Mg4 Sc4 Ir8'
_cell_volume 256.71837780
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1.0
Mg Mg1 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.50000000 0.00000000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc5 1 0.00000000 0.50000000 0.50000000 1.0
Sc Sc6 1 0.50000000 0.00000000 0.50000000 1.0
Sc Sc7 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir8 1 0.75000000 0.25000000 0.75000000 1.0
Ir Ir9 1 0.75000000 0.25000000 0.25000000 1.0
Ir Ir10 1 0.75000000 0.75000000 0.25000000 1.0
Ir Ir11 1 0.75000000 0.75000000 0.75000000 1.0
Ir Ir12 1 0.25000000 0.25000000 0.25000000 1.0
Ir Ir13 1 0.25000000 0.25000000 0.75000000 1.0
Ir Ir14 1 0.25000000 0.75000000 0.75000000 1.0
Ir Ir15 1 0.25000000 0.75000000 0.25000000 1.0
|
[
[
2.594637524697028,
1.8346857884343453,
4.494044019999999
],
[
0,
0,
0
],
[
3.8919562870455415,
2.752028682651519,
6.741066029999999
],
[
1.2973187623485134,
0.9173428942171723,
2.247022009999999
]
] |
[
[
3.891956287045542,
0,
2.2470220099999993
],
[
1.2973187623485127,
3.6693715768686923,
2.24702201
],
[
0,
0,
4.494044019999999
]
] |
[
12,
21,
77,
77
] |
[
1,
1,
1
] | -0.713163
| 0
| 0
| 225
| 225
|
[
"Ir",
"Mg",
"Sc"
] |
mp-752543
|
mp-752543
|
Li3Ti4VO8
|
# generated using pymatgen
data_Li3Ti4VO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93665783
_cell_length_b 5.93665783
_cell_length_c 5.99918136
_cell_angle_alpha 59.84848516
_cell_angle_beta 59.84848516
_cell_angle_gamma 59.43976766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4VO8
_chemical_formula_sum 'Li3 Ti4 V1 O8'
_cell_volume 148.52461176
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 1
Li Li2 1 0.50000000 0.00000000 0.00000000 1
Ti Ti3 1 0.50000000 0.50000000 0.00000000 1
Ti Ti4 1 0.00000000 0.00000000 0.50000000 1
Ti Ti5 1 0.00000000 0.50000000 0.50000000 1
Ti Ti6 1 0.50000000 0.00000000 0.50000000 1
V V7 1 0.50000000 0.50000000 0.50000000 1
O O8 1 0.74999100 0.74999100 0.75763900 1
O O9 1 0.24816100 0.75430300 0.24514600 1
O O10 1 0.75061000 0.75061000 0.26590100 1
O O11 1 0.24569700 0.75183900 0.75485400 1
O O12 1 0.75430300 0.24816100 0.24514600 1
O O13 1 0.24939000 0.24939000 0.73409900 1
O O14 1 0.75183900 0.24569700 0.75485400 1
O O15 1 0.25000900 0.25000900 0.24236100 1
|
# generated using pymatgen
data_Li3Ti4VO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31149401
_cell_length_b 5.88631600
_cell_length_c 5.99918136
_cell_angle_alpha 90.00000000
_cell_angle_beta 125.33577343
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Ti4VO8
_chemical_formula_sum 'Li6 Ti8 V2 O16'
_cell_volume 297.04922377
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.00000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
Li Li2 1 0.75000000 0.75000000 0.00000000 1.0
Li Li3 1 0.25000000 0.75000000 0.00000000 1.0
Li Li4 1 0.50000000 0.50000000 0.00000000 1.0
Li Li5 1 0.25000000 0.25000000 0.00000000 1.0
Ti Ti6 1 0.00000000 0.50000000 0.00000000 1.0
Ti Ti7 1 0.00000000 0.00000000 0.50000000 1.0
Ti Ti8 1 0.25000000 0.75000000 0.50000000 1.0
Ti Ti9 1 0.25000000 0.25000000 0.50000000 1.0
Ti Ti10 1 0.50000000 0.00000000 0.00000000 1.0
Ti Ti11 1 0.50000000 0.50000000 0.50000000 1.0
Ti Ti12 1 0.75000000 0.25000000 0.50000000 1.0
Ti Ti13 1 0.75000000 0.75000000 0.50000000 1.0
V V14 1 0.00000000 0.50000000 0.50000000 1.0
V V15 1 0.50000000 0.00000000 0.50000000 1.0
O O16 1 0.25000900 0.00000000 0.75763900 1.0
O O17 1 0.99876800 0.75307100 0.24514600 1.0
O O18 1 0.74939000 0.50000000 0.26590100 1.0
O O19 1 0.00123200 0.75307100 0.75485400 1.0
O O20 1 0.99876800 0.24692900 0.24514600 1.0
O O21 1 0.25061000 0.50000000 0.73409900 1.0
O O22 1 0.00123200 0.24692900 0.75485400 1.0
O O23 1 0.74999100 0.00000000 0.24236100 1.0
O O24 1 0.75000900 0.50000000 0.75763900 1.0
O O25 1 0.49876800 0.25307100 0.24514600 1.0
O O26 1 0.24939000 0.00000000 0.26590100 1.0
O O27 1 0.50123200 0.25307100 0.75485400 1.0
O O28 1 0.49876800 0.74692900 0.24514600 1.0
O O29 1 0.75061000 0.00000000 0.73409900 1.0
O O30 1 0.50123200 0.74692900 0.75485400 1.0
O O31 1 0.24999100 0.50000000 0.24236100 1.0
|
[
[
3.4227293150305025,
2.437292123586946,
8.86651445062996
],
[
0,
0,
0
],
[
0.8642257829290684,
2.4372921235869454,
1.4572911335923076
],
[
2.558503532101434,
0,
7.409223317037654
],
[
0.8642257829290686,
2.437292123586946,
4.434537907315121
],
[
2.558503532101434,
5.41187566668754e-16,
4.431976543314839
],
[
0,
0,
2.9772467737228134
],
[
3.4227293150305025,
2.437292123586946,
5.8892676769071475
],
[
5.120875390098771,
3.6187889788327072,
8.857149674975592
],
[
5.160243453185419,
3.667588441731164,
5.847236885974286
],
[
4.243396744666793,
1.135188304897609,
4.445920217265966
],
[
4.275147366365354,
1.2069958054427268,
7.403898137921702
],
[
2.5703112636956518,
3.667588441731165,
4.374637215892592
],
[
2.6020618853942135,
3.739395942276283,
7.332615136548328
],
[
1.6852151768755852,
1.2069958054427268,
5.931298467840008
],
[
1.7245832399622338,
1.255795268341185,
2.921385678838703
]
] |
[
[
5.117007064202868,
0,
2.9094595391840516
],
[
1.7284515658581372,
4.874584247173892,
2.9145822671846155
],
[
0,
0,
5.954493547445628
]
] |
[
3,
3,
3,
22,
22,
22,
22,
23,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.831104
| 0
| 0.078774
| 12
| 12
|
[
"Li",
"O",
"Ti",
"V"
] |
mp-1275946
|
mp-1275946
|
V3O5
|
# generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18906077
_cell_length_b 5.74591077
_cell_length_c 7.09586869
_cell_angle_alpha 109.80228134
_cell_angle_beta 90.57332721
_cell_angle_gamma 62.62106441
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5
_chemical_formula_sum 'V6 O10'
_cell_volume 174.04930479
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.86986200 0.76238700 0.22299000 1
V V1 1 0.86969800 0.75875400 0.72051800 1
V V2 1 0.13013800 0.23761600 0.77701000 1
V V3 1 0.13030300 0.24124300 0.27948200 1
V V4 1 0.49999400 0.50000700 0.49999900 1
V V5 1 0.50000200 0.49999800 0.00000000 1
O O6 1 0.70303200 0.49093000 0.74705400 1
O O7 1 0.29696800 0.50906900 0.25294600 1
O O8 1 0.15632300 0.89713600 0.66672700 1
O O9 1 0.47493800 0.87206000 0.16150700 1
O O10 1 0.84367500 0.10286500 0.33327300 1
O O11 1 0.52506300 0.12793800 0.83849300 1
O O12 1 0.06636900 0.66233000 0.94787500 1
O O13 1 0.76496800 0.65418900 0.43763000 1
O O14 1 0.93363400 0.33766800 0.05212500 1
O O15 1 0.23503300 0.34581100 0.56237000 1
|
# generated using pymatgen
data_V3O5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18906077
_cell_length_b 5.70252441
_cell_length_c 7.46602897
_cell_angle_alpha 97.91092904
_cell_angle_beta 110.14589017
_cell_angle_gamma 116.52487717
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3O5
_chemical_formula_sum 'V6 O10'
_cell_volume 174.04930455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 1 0.59074100 0.46060300 0.22299000 1.0
V V1 1 0.09206600 0.96176400 0.72051800 1.0
V V2 1 0.40925900 0.53939700 0.77701000 1.0
V V3 1 0.90793400 0.03823600 0.27948200 1.0
V V4 1 0.50000000 0.00000000 0.50000000 1.0
V V5 1 0.00000000 0.50000000 0.00000000 1.0
O O6 1 0.55309200 0.25612400 0.74705400 1.0
O O7 1 0.44690800 0.74387600 0.25294600 1.0
O O8 1 0.61320767 0.76953067 0.66666667 1.0
O O9 1 0.81450900 0.28944700 0.16150700 1.0
O O10 1 0.38679233 0.23046933 0.33333333 1.0
O O11 1 0.18549100 0.71055300 0.83849300 1.0
O O12 1 0.21917600 0.28554500 0.94787500 1.0
O O13 1 0.01847300 0.78344100 0.43763000 1.0
O O14 1 0.78082400 0.71445500 0.05212500 1.0
O O15 1 0.98152700 0.21655900 0.56237000 1.0
|
[
[
1.324514938436457,
3.6039204039060992,
0.10502289800105927
],
[
1.3141344539598543,
3.58674665510478,
3.64249667115374
],
[
1.2985375536403996,
1.1232473149391997,
5.04426683090876
],
[
1.3089074886502485,
1.140392700819294,
1.5068046852716093
],
[
-1.2828909522502203,
2.363609858767105,
2.60058897281636
],
[
3.9059279352123832,
2.3635673143852682,
6.096624319771317
],
[
-0.25317655401062816,
2.320701486108264,
4.360785474035173
],
[
2.8762185539089913,
2.406447324122885,
0.788512041167131
],
[
-2.0244442873145876,
4.240899615915148,
3.028044710506874
],
[
-0.4369899286169511,
4.12236151381169,
-0.5242331936832698
],
[
4.647481155700229,
0.4862586486230758,
2.120820897984619
],
[
3.0600344942716764,
0.604782569265922,
5.673532603535498
],
[
2.081696677651211,
3.1309356024159993,
5.433276668348979
],
[
0.4964326658597087,
3.0924518454681507,
1.84414190410684
],
[
0.541358265605483,
1.5962084806616124,
-0.28397736234314586
],
[
2.1266171458842633,
1.6347016919165358,
3.3051536125991454
]
] |
[
[
5.188800984456335,
0,
-0.05192319768624379
],
[
-2.5657563615133476,
4.7271535373846865,
-1.894649923684573
],
[
0,
0,
7.09586869
]
] |
[
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.522346
| 1.1494
| 0
| 2
| 2
|
[
"O",
"V"
] |
mp-11583
|
mp-11583
|
Zr2SN2
|
# generated using pymatgen
data_Zr2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64701333
_cell_length_b 3.64701333
_cell_length_c 12.92159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998787
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SN2
_chemical_formula_sum 'Zr4 S2 N4'
_cell_volume 148.84065707
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333300 0.66666700 0.60251000 1
Zr Zr1 1 0.66666700 0.33333300 0.10251000 1
Zr Zr2 1 0.66666700 0.33333300 0.39749000 1
Zr Zr3 1 0.33333300 0.66666700 0.89749000 1
S S4 1 0.00000000 0.00000000 0.25000000 1
S S5 1 0.00000000 0.00000000 0.75000000 1
N N6 1 0.66666700 0.33333300 0.56825000 1
N N7 1 0.33333300 0.66666700 0.06825000 1
N N8 1 0.33333300 0.66666700 0.43175000 1
N N9 1 0.66666700 0.33333300 0.93175000 1
|
# generated using pymatgen
data_Zr2SN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.64701333
_cell_length_b 3.64701333
_cell_length_c 12.92159700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2SN2
_chemical_formula_sum 'Zr4 S2 N4'
_cell_volume 148.84063876
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.60251000 1.0
Zr Zr1 1 0.66666667 0.33333333 0.10251000 1.0
Zr Zr2 1 0.66666667 0.33333333 0.39749000 1.0
Zr Zr3 1 0.33333333 0.66666667 0.89749000 1.0
S S4 1 0.00000000 0.00000000 0.25000000 1.0
S S5 1 0.00000000 0.00000000 0.75000000 1.0
N N6 1 0.66666667 0.33333333 0.56825000 1.0
N N7 1 0.33333333 0.66666667 0.06825000 1.0
N N8 1 0.33333333 0.66666667 0.43175000 1.0
N N9 1 0.66666667 0.33333333 0.93175000 1.0
|
[
[
1.823506999330611,
1.052801999564863,
5.136205591530001
],
[
3.091225794352644e-16,
2.1056039991297264,
11.597004091530001
],
[
3.091225794352644e-16,
2.1056039991297264,
7.785391408470001
],
[
1.823506999330611,
1.052801999564863,
1.324592908470002
],
[
0,
0,
9.69119775
],
[
0,
0,
3.23039925
],
[
3.091225794352644e-16,
2.1056039991297264,
5.57889950475
],
[
1.823506999330611,
1.052801999564863,
12.03969800475
],
[
1.823506999330611,
1.052801999564863,
7.3426974952499995
],
[
3.091225794352644e-16,
2.1056039991297264,
0.8818989952499995
]
] |
[
[
3.647013998661221,
0,
1.0331149834840922e-15
],
[
-1.8235069993306101,
3.158405998694589,
2.233151600516115e-16
],
[
0,
0,
12.921597
]
] |
[
40,
40,
40,
40,
16,
16,
7,
7,
7,
7
] |
[
1,
1,
1
] | -1.889582
| 0.7555
| 0
| 194
| 194
|
[
"Zr",
"S",
"N"
] |
mp-6950
|
mp-6950
|
BaSb3
|
# generated using pymatgen
data_BaSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.98822635
_cell_length_b 6.98822635
_cell_length_c 6.57745572
_cell_angle_alpha 72.24896323
_cell_angle_beta 72.24896323
_cell_angle_gamma 76.26041302
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb3
_chemical_formula_sum 'Ba2 Sb6'
_cell_volume 287.63067810
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33463600 0.33463600 0.82140100 1
Ba Ba1 1 0.66536400 0.66536400 0.17859900 1
Sb Sb2 1 0.85774100 0.41691600 0.70274900 1
Sb Sb3 1 0.58308400 0.14225900 0.29725100 1
Sb Sb4 1 0.98728700 0.98728700 0.72855700 1
Sb Sb5 1 0.01271300 0.01271300 0.27144300 1
Sb Sb6 1 0.41691600 0.85774100 0.70274900 1
Sb Sb7 1 0.14225900 0.58308400 0.29725100 1
|
# generated using pymatgen
data_BaSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.99401200
_cell_length_b 8.62977000
_cell_length_c 6.57745572
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.80458665
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSb3
_chemical_formula_sum 'Ba4 Sb12'
_cell_volume 575.26135589
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83463600 0.50000000 0.17859900 1.0
Ba Ba1 1 0.16536400 0.50000000 0.82140100 1.0
Ba Ba2 1 0.33463600 0.00000000 0.17859900 1.0
Ba Ba3 1 0.66536400 0.00000000 0.82140100 1.0
Sb Sb4 1 0.13732850 0.27958750 0.29725100 1.0
Sb Sb5 1 0.86267150 0.27958750 0.70274900 1.0
Sb Sb6 1 0.48728700 0.50000000 0.27144300 1.0
Sb Sb7 1 0.51271300 0.50000000 0.72855700 1.0
Sb Sb8 1 0.13732850 0.72041250 0.29725100 1.0
Sb Sb9 1 0.86267150 0.72041250 0.70274900 1.0
Sb Sb10 1 0.63732850 0.77958750 0.29725100 1.0
Sb Sb11 1 0.36267150 0.77958750 0.70274900 1.0
Sb Sb12 1 0.98728700 0.00000000 0.27144300 1.0
Sb Sb13 1 0.01271300 0.00000000 0.72855700 1.0
Sb Sb14 1 0.63732850 0.22041250 0.29725100 1.0
Sb Sb15 1 0.36267150 0.22041250 0.70274900 1.0
|
[
[
2.253749158759366,
4.371743289122618,
6.112217440202146
],
[
5.716314656473155,
2.198710310895745,
4.541122825249612
],
[
2.8566716230779368,
3.831126366913106,
2.5580136598986547
],
[
5.8653333596674315,
5.63574744133335,
5.7464094536390675
],
[
1.7220870317544505,
0.08353017661703327,
0.6542787699065085
],
[
6.247976783478071,
6.486923423401328,
9.99906149554525
],
[
2.10473045556509,
0.9347061586850115,
4.90693081181269
],
[
5.113392192154584,
2.739327233105255,
8.095326605553103
]
] |
[
[
6.2643049142789735,
0,
2.0053447807050575
],
[
1.705758900953547,
6.570453600018362,
1.6597691347467005
],
[
0,
0,
6.98822635
]
] |
[
56,
56,
51,
51,
51,
51,
51,
51
] |
[
1,
1,
1
] | -0.691408
| 0
| 0
| 12
| 12
|
[
"Ba",
"Sb"
] |
mp-1216689
|
mp-1216689
|
TlCr5Te8
|
# generated using pymatgen
data_TlCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.39602173
_cell_length_b 10.39602173
_cell_length_c 9.55590042
_cell_angle_alpha 75.93722761
_cell_angle_beta 75.93722761
_cell_angle_gamma 22.12882734
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCr5Te8
_chemical_formula_sum 'Tl1 Cr5 Te8'
_cell_volume 376.92424906
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.98212400 0.98212400 0.99926200 1
Cr Cr1 1 0.79510400 0.79510400 0.83092600 1
Cr Cr2 1 0.20428000 0.20428000 0.16805100 1
Cr Cr3 1 0.15649400 0.15649400 0.51755700 1
Cr Cr4 1 0.84289200 0.84289200 0.48305500 1
Cr Cr5 1 0.50048000 0.50048000 0.49965700 1
Te Te6 1 0.58578200 0.58578200 0.67808300 1
Te Te7 1 0.41432200 0.41432200 0.32298000 1
Te Te8 1 0.66968100 0.66968100 0.00682600 1
Te Te9 1 0.33060800 0.33060800 0.99265400 1
Te Te10 1 0.26036000 0.26036000 0.65741800 1
Te Te11 1 0.73911700 0.73911700 0.34361500 1
Te Te12 1 0.92824900 0.92824900 0.66587000 1
Te Te13 1 0.07246700 0.07246700 0.33354800 1
|
# generated using pymatgen
data_TlCr5Te8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 20.40556199
_cell_length_b 3.99025200
_cell_length_c 9.55590042
_cell_angle_alpha 90.00000000
_cell_angle_beta 104.33476465
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlCr5Te8
_chemical_formula_sum 'Tl2 Cr10 Te16'
_cell_volume 753.84849775
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.48212400 0.50000000 0.00073800 1.0
Tl Tl1 1 0.98212400 0.00000000 0.00073800 1.0
Cr Cr2 1 0.29510400 0.50000000 0.16907400 1.0
Cr Cr3 1 0.20428000 0.00000000 0.83194900 1.0
Cr Cr4 1 0.15649400 0.00000000 0.48244300 1.0
Cr Cr5 1 0.34289200 0.50000000 0.51694500 1.0
Cr Cr6 1 0.00048000 0.50000000 0.50034300 1.0
Cr Cr7 1 0.79510400 0.00000000 0.16907400 1.0
Cr Cr8 1 0.70428000 0.50000000 0.83194900 1.0
Cr Cr9 1 0.65649400 0.50000000 0.48244300 1.0
Cr Cr10 1 0.84289200 0.00000000 0.51694500 1.0
Cr Cr11 1 0.50048000 0.00000000 0.50034300 1.0
Te Te12 1 0.08578200 0.50000000 0.32191700 1.0
Te Te13 1 0.41432200 0.00000000 0.67702000 1.0
Te Te14 1 0.16968100 0.50000000 0.99317400 1.0
Te Te15 1 0.33060800 0.00000000 0.00734600 1.0
Te Te16 1 0.26036000 0.00000000 0.34258200 1.0
Te Te17 1 0.23911700 0.50000000 0.65638500 1.0
Te Te18 1 0.42824900 0.50000000 0.33413000 1.0
Te Te19 1 0.07246700 0.00000000 0.66645200 1.0
Te Te20 1 0.58578200 0.00000000 0.32191700 1.0
Te Te21 1 0.91432200 0.50000000 0.67702000 1.0
Te Te22 1 0.66968100 0.00000000 0.99317400 1.0
Te Te23 1 0.83060800 0.50000000 0.00734600 1.0
Te Te24 1 0.76036000 0.50000000 0.34258200 1.0
Te Te25 1 0.73911700 0.00000000 0.65638500 1.0
Te Te26 1 0.92824900 0.00000000 0.33413000 1.0
Te Te27 1 0.57246700 0.50000000 0.66645200 1.0
|
[
[
-0.383709776890082,
9.251551314006488,
-1.962235377999537
],
[
0.42510851334860217,
7.693031984746899,
2.1739424289425098
],
[
3.0398009424477266,
1.5558806898191908,
5.149073314726838
],
[
3.0682420504527324,
4.791741448612332,
5.294516959059399
],
[
0.3959172034976951,
4.4723086837960455,
2.0246623626803326
],
[
1.7292923485479765,
4.62601637498728,
8.8433467938368
],
[
1.3142286737639695,
6.277952798820991,
6.720772192311902
],
[
2.1469140577659473,
2.9902728647720163,
0.5829810773213987
],
[
1.2904567531985294,
0.06319772919355254,
6.599206085983936
],
[
2.1706802624224126,
9.19037191252524,
0.7045179533313392
],
[
2.5979906301750426,
6.086628293432069,
2.8897203419334807
],
[
0.8656211058507697,
3.181319618640896,
4.426659053647277
],
[
-0.021354675664609107,
6.164880155011897,
-0.10920467133889794
],
[
3.480847675552085,
3.0881154668988073,
7.404521455930719
]
] |
[
[
3.916081393651112,
0,
-0.7657790368519318
],
[
-0.4540487358500466,
9.25838400139952,
-2.3219384714196396
],
[
0,
0,
10.39602173
]
] |
[
81,
24,
24,
24,
24,
24,
52,
52,
52,
52,
52,
52,
52,
52
] |
[
1,
1,
1
] | -0.456636
| 0
| 0.009658
| 8
| 8
|
[
"Cr",
"Te",
"Tl"
] |
mp-1078873
|
mp-1078873
|
Mn3Ge
|
# generated using pymatgen
data_Mn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17778582
_cell_length_b 5.17778582
_cell_length_c 4.17842600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999766
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ge
_chemical_formula_sum 'Mn6 Ge2'
_cell_volume 97.01335416
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83866600 0.16133400 0.25000000 1
Mn Mn1 1 0.83866600 0.67733100 0.25000000 1
Mn Mn2 1 0.32266900 0.16133400 0.25000000 1
Mn Mn3 1 0.16133400 0.83866600 0.75000000 1
Mn Mn4 1 0.16133400 0.32266900 0.75000000 1
Mn Mn5 1 0.67733100 0.83866600 0.75000000 1
Ge Ge6 1 0.33333300 0.66666700 0.25000000 1
Ge Ge7 1 0.66666700 0.33333300 0.75000000 1
|
# generated using pymatgen
data_Mn3Ge
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17778582
_cell_length_b 5.17778582
_cell_length_c 4.17842600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3Ge
_chemical_formula_sum 'Mn6 Ge2'
_cell_volume 97.01335199
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.83866600 0.16133400 0.25000000 1.0
Mn Mn1 1 0.83866600 0.67733200 0.25000000 1.0
Mn Mn2 1 0.32266800 0.16133400 0.25000000 1.0
Mn Mn3 1 0.16133400 0.83866600 0.75000000 1.0
Mn Mn4 1 0.16133400 0.32266800 0.75000000 1.0
Mn Mn5 1 0.67733200 0.83866600 0.75000000 1.0
Ge Ge6 1 0.33333333 0.66666667 0.25000000 1.0
Ge Ge7 1 0.66666667 0.33333333 0.75000000 1.0
|
[
[
3.1338195000000004,
0.7234368474041782,
1.2530293166801507
],
[
3.1338195000000004,
0.7234368474041772,
3.924751266442691
],
[
3.1338195000000013,
3.0372159823045313,
2.588890197065053
],
[
1.0446065000000013,
3.760657313802869,
1.33586341018629
],
[
1.0446065000000013,
3.7606573138028696,
-1.3358585395762506
],
[
1.0446065000000004,
1.4468781789025171,
0.000002529801387467278
],
[
3.1338195000000013,
2.9893961074713653,
-1.2208904008470127e-7
],
[
1.0446065000000007,
1.4946980537356827,
2.5888928489554806
]
] |
[
[
4.178426,
0,
2.558548013187039e-16
],
[
1.7167662548638396e-15,
4.4840941612070475,
-2.58889309313356
],
[
0,
0,
5.17778582
]
] |
[
25,
25,
25,
25,
25,
25,
32,
32
] |
[
1,
1,
1
] | -0.053404
| 0
| 0.021707
| 194
| 194
|
[
"Ge",
"Mn"
] |
mp-1187980
|
mp-1187980
|
Yb3Pb
|
# generated using pymatgen
data_Yb3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11170148
_cell_length_b 7.11170148
_cell_length_c 5.67254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999520
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Pb
_chemical_formula_sum 'Yb6 Pb2'
_cell_volume 248.45956266
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17176400 0.34352700 0.25000000 1
Yb Yb1 1 0.65647300 0.82823600 0.25000000 1
Yb Yb2 1 0.17176400 0.82823600 0.25000000 1
Yb Yb3 1 0.82823600 0.65647300 0.75000000 1
Yb Yb4 1 0.34352700 0.17176400 0.75000000 1
Yb Yb5 1 0.82823600 0.17176400 0.75000000 1
Pb Pb6 1 0.33333300 0.66666700 0.75000000 1
Pb Pb7 1 0.66666700 0.33333300 0.25000000 1
|
# generated using pymatgen
data_Yb3Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.11170148
_cell_length_b 7.11170148
_cell_length_c 5.67254600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Pb
_chemical_formula_sum 'Yb6 Pb2'
_cell_volume 248.45955037
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.17176350 0.34352700 0.25000000 1.0
Yb Yb1 1 0.65647300 0.82823650 0.25000000 1.0
Yb Yb2 1 0.17176350 0.82823650 0.25000000 1.0
Yb Yb3 1 0.82823650 0.65647300 0.75000000 1.0
Yb Yb4 1 0.34352700 0.17176350 0.75000000 1.0
Yb Yb5 1 0.82823650 0.17176350 0.75000000 1.0
Pb Pb6 1 0.33333333 0.66666667 0.75000000 1.0
Pb Pb7 1 0.66666667 0.33333333 0.25000000 1.0
|
[
[
4.254409500000001,
5.1010346631969705,
-1.7235568395286711
],
[
4.2544095,
2.115753402102862,
-0.000003733099678630665
],
[
4.254409500000001,
5.101034663196971,
1.7235488731406472
],
[
1.4181365000000004,
1.0578797805086522,
5.279407063560672
],
[
1.4181365000000008,
4.043161041602762,
3.5558539571316796
],
[
1.4181365000000004,
1.0578797805086522,
1.8323013508913533
],
[
1.4181365000000015,
4.105942962470416,
-3.4397866681776814e-7
],
[
4.2544095,
2.052971481235208,
3.5558505680106673
]
] |
[
[
5.672546,
0,
3.4734326509580607e-16
],
[
2.3579827058540437e-15,
6.158914443705624,
-3.555851255967999
],
[
0,
0,
7.11170148
]
] |
[
70,
70,
70,
70,
70,
70,
82,
82
] |
[
1,
1,
1
] | -0.383894
| 0
| 0.027968
| 194
| 194
|
[
"Pb",
"Yb"
] |
mp-1080107
|
mp-1080107
|
UCo
|
# generated using pymatgen
data_UCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.46651343
_cell_length_b 5.46651343
_cell_length_c 5.46651343
_cell_angle_alpha 109.47122063
_cell_angle_beta 109.47122063
_cell_angle_gamma 109.47122063
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCo
_chemical_formula_sum 'U4 Co4'
_cell_volume 125.75039773
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.07057800 0.50000000 0.00000000 1
U U1 1 0.00000000 0.07057800 0.50000000 1
U U2 1 0.50000000 0.00000000 0.07057800 1
U U3 1 0.42942200 0.42942200 0.42942200 1
Co Co4 1 0.59236000 0.50000000 0.00000000 1
Co Co5 1 0.00000000 0.59236000 0.50000000 1
Co Co6 1 0.50000000 0.00000000 0.59236000 1
Co Co7 1 0.90764000 0.90764000 0.90764000 1
|
# generated using pymatgen
data_UCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31218600
_cell_length_b 6.31218600
_cell_length_c 6.31218600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCo
_chemical_formula_sum 'U8 Co8'
_cell_volume 251.50079558
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
U U0 1 0.78528900 0.28528900 0.21471100 1.0
U U1 1 0.21471100 0.78528900 0.28528900 1.0
U U2 1 0.28528900 0.21471100 0.78528900 1.0
U U3 1 0.21471100 0.21471100 0.21471100 1.0
U U4 1 0.28528900 0.78528900 0.71471100 1.0
U U5 1 0.71471100 0.28528900 0.78528900 1.0
U U6 1 0.78528900 0.71471100 0.28528900 1.0
U U7 1 0.71471100 0.71471100 0.71471100 1.0
Co Co8 1 0.04618000 0.54618000 0.95382000 1.0
Co Co9 1 0.95382000 0.04618000 0.54618000 1.0
Co Co10 1 0.54618000 0.95382000 0.04618000 1.0
Co Co11 1 0.45382000 0.45382000 0.45382000 1.0
Co Co12 1 0.54618000 0.04618000 0.45382000 1.0
Co Co13 1 0.45382000 0.54618000 0.04618000 1.0
Co Co14 1 0.04618000 0.45382000 0.54618000 1.0
Co Co15 1 0.95382000 0.95382000 0.95382000 1.0
|
[
[
3.865408716550121,
2.2316947625334054,
-2.3474411307433805
],
[
1.1065943612522573,
2.5467118684335714,
0.7824803765390225
],
[
2.395063933435631,
4.1483724191666465,
-1.0396907669962845
],
[
0.3637504218622327,
4.463389525066812,
-2.861861910011199
],
[
-1.2884695721833737,
2.231694762533406,
2.3270583239301064
],
[
2.3389330449930346,
0.4122386565351706,
1.653875416168428
],
[
1.050463472809661,
1.819456105998235,
3.476046559703734
],
[
-2.1009269456193214,
4.463389525066812,
-1.9904668698022698
]
] |
[
[
5.153878288733495,
0,
-1.8221711441412274
],
[
-2.5769391443667473,
4.463389525066812,
-1.822171142929386
],
[
0,
0,
5.466513429999999
]
] |
[
92,
92,
92,
92,
27,
27,
27,
27
] |
[
1,
1,
1
] | -0.268214
| 0
| 0
| 199
| 199
|
[
"Co",
"U"
] |
mp-1187739
|
mp-1187739
|
Y
|
# generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91423768
_cell_length_b 8.91423768
_cell_length_c 8.91423772
_cell_angle_alpha 23.31190661
_cell_angle_beta 23.31190661
_cell_angle_gamma 23.31190540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_chemical_formula_sum Y3
_cell_volume 97.39627266
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1
Y Y1 1 0.22182300 0.22182300 0.22182300 1
Y Y2 1 0.77817700 0.77817700 0.77817700 1
|
# generated using pymatgen
data_Y
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.60196610
_cell_length_b 3.60196610
_cell_length_c 26.00481153
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y
_chemical_formula_sum Y9
_cell_volume 292.18881261
_cell_formula_units_Z 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.00000000 0.00000000 0.00000000 1.0
Y Y1 1 0.33333333 0.66666667 0.88848967 1.0
Y Y2 1 0.00000000 0.00000000 0.77817700 1.0
Y Y3 1 0.66666667 0.33333333 0.33333333 1.0
Y Y4 1 0.00000000 0.00000000 0.22182300 1.0
Y Y5 1 0.66666667 0.33333333 0.11151033 1.0
Y Y6 1 0.33333333 0.66666667 0.66666667 1.0
Y Y7 1 0.66666667 0.33333333 0.55515633 1.0
Y Y8 1 0.33333333 0.66666667 0.44484367 1.0
|
[
[
0,
0,
0
],
[
1.157133435126846,
0.6870281623480936,
3.3049394985020766
],
[
4.059338414622036,
2.4101626715514293,
7.064740803163292
]
] |
[
[
3.5276879355330437,
0,
0.7277212908326831
],
[
1.6887839142158385,
3.0971908338995227,
0.7277212908326831
],
[
0,
0,
8.91423772
]
] |
[
39,
39,
39
] |
[
1,
1,
1
] | 0
| 0
| 0
| 166
| 166
|
[
"Y"
] |
mp-1211955
|
mp-1211955
|
K2AgF4
|
# generated using pymatgen
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16318100
_cell_length_b 6.48302500
_cell_length_c 7.19765512
_cell_angle_alpha 90.00000000
_cell_angle_beta 115.34945378
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgF4
_chemical_formula_sum 'K4 Ag2 F8'
_cell_volume 259.89884438
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.64256600 0.01988100 0.28513100 1
K K1 1 0.35743400 0.98011900 0.71486900 1
K K2 1 0.85743400 0.51988100 0.71486900 1
K K3 1 0.14256600 0.48011900 0.28513100 1
Ag Ag4 1 0.00000000 0.00000000 0.00000000 1
Ag Ag5 1 0.50000000 0.50000000 0.00000000 1
F F6 1 0.22387500 0.25000000 0.94775000 1
F F7 1 0.77612500 0.75000000 0.05225000 1
F F8 1 0.27612500 0.75000000 0.05225000 1
F F9 1 0.72387500 0.25000000 0.94775000 1
F F10 1 0.66310600 0.42857200 0.32621200 1
F F11 1 0.33689400 0.57142800 0.67378800 1
F F12 1 0.83689400 0.92857200 0.67378800 1
F F13 1 0.16310600 0.07142800 0.32621200 1
|
# generated using pymatgen
data_K2AgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.16318100
_cell_length_b 13.00923400
_cell_length_c 6.48302500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgF4
_chemical_formula_sum 'K8 Ag4 F16'
_cell_volume 519.79768868
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.14256550 0.98011900 1.0
K K1 1 0.00000000 0.35743450 0.01988100 1.0
K K2 1 0.50000000 0.35743450 0.48011900 1.0
K K3 1 0.00000000 0.14256550 0.51988100 1.0
K K4 1 0.00000000 0.64256550 0.98011900 1.0
K K5 1 0.50000000 0.85743450 0.01988100 1.0
K K6 1 0.00000000 0.85743450 0.48011900 1.0
K K7 1 0.50000000 0.64256550 0.51988100 1.0
Ag Ag8 1 0.00000000 0.00000000 0.00000000 1.0
Ag Ag9 1 0.50000000 0.00000000 0.50000000 1.0
Ag Ag10 1 0.50000000 0.50000000 0.00000000 1.0
Ag Ag11 1 0.00000000 0.50000000 0.50000000 1.0
F F12 1 0.75000000 0.47387500 0.75000000 1.0
F F13 1 0.75000000 0.02612500 0.25000000 1.0
F F14 1 0.25000000 0.02612500 0.25000000 1.0
F F15 1 0.25000000 0.47387500 0.75000000 1.0
F F16 1 0.50000000 0.16310600 0.57142800 1.0
F F17 1 0.00000000 0.33689400 0.42857200 1.0
F F18 1 0.50000000 0.33689400 0.07142800 1.0
F F19 1 0.00000000 0.16310600 0.92857200 1.0
F F20 1 0.25000000 0.97387500 0.75000000 1.0
F F21 1 0.25000000 0.52612500 0.25000000 1.0
F F22 1 0.75000000 0.52612500 0.25000000 1.0
F F23 1 0.75000000 0.97387500 0.75000000 1.0
F F24 1 0.00000000 0.66310600 0.57142800 1.0
F F25 1 0.50000000 0.83689400 0.42857200 1.0
F F26 1 0.00000000 0.83689400 0.07142800 1.0
F F27 1 0.50000000 0.66310600 0.92857200 1.0
|
[
[
3.578931290725041,
0.128889020025,
0.35674066440016866
],
[
1.990817638918047,
6.354135979974999,
4.202222184890595
],
[
4.775692103739592,
3.370401520025,
2.882876049535976
],
[
0.7940568259034964,
3.112623479975,
1.6760867997547872
],
[
0,
0,
0
],
[
2.784874464821544,
3.2415125,
-1.3193461353546183
],
[
1.2469275416238463,
1.62075625,
6.23084040787497
],
[
4.322821388019242,
4.86226875,
-1.671877558584206
],
[
1.5379469231976977,
4.86226875,
-0.3525314232295878
],
[
4.031802006445391,
1.62075625,
4.911494272520351
],
[
3.69333393373991,
2.7784429903,
0.598228795144521
],
[
1.8764149959031786,
3.7045820097,
3.960734054146243
],
[
4.661289460724723,
6.019955490299999,
2.6413879187916245
],
[
0.9084594689183656,
0.4630695097,
1.9175749304991394
]
] |
[
[
5.569748929643088,
0,
-2.638692270709237
],
[
-3.9697079075211347e-16,
6.483025,
3.9697079075211347e-16
],
[
0,
0,
7.19765512
]
] |
[
19,
19,
19,
19,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.340818
| 0
| 0.014532
| 64
| 64
|
[
"Ag",
"F",
"K"
] |
mp-1225069
|
mp-1225069
|
Er2AlCo3
|
# generated using pymatgen
data_Er2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92590857
_cell_length_b 4.92590857
_cell_length_c 4.92590845
_cell_angle_alpha 64.97130445
_cell_angle_beta 64.97130445
_cell_angle_gamma 64.97129564
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlCo3
_chemical_formula_sum 'Er2 Al1 Co3'
_cell_volume 93.69433850
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Er Er0 1 0.62953500 0.62953500 0.62953500 1
Er Er1 1 0.37046500 0.37046500 0.37046500 1
Al Al2 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_Er2AlCo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29129628
_cell_length_b 5.29129628
_cell_length_c 11.59257182
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2AlCo3
_chemical_formula_sum 'Er6 Al3 Co9'
_cell_volume 281.08300483
_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
Er Er0 1 0.33333333 0.66666667 0.29620167 1.0
Er Er1 1 0.33333333 0.66666667 0.03713167 1.0
Er Er2 1 0.00000000 0.00000000 0.62953500 1.0
Er Er3 1 0.00000000 0.00000000 0.37046500 1.0
Er Er4 1 0.66666667 0.33333333 0.96286833 1.0
Er Er5 1 0.66666667 0.33333333 0.70379833 1.0
Al Al6 1 0.00000000 0.00000000 0.00000000 1.0
Al Al7 1 0.66666667 0.33333333 0.33333333 1.0
Al Al8 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
|
[
[
2.1450949742765024,
1.5787509705227916,
3.368985585142746
],
[
3.645182040492781,
2.682787826726049,
5.724951993691277
],
[
0,
0,
0
],
[
2.231673057108569,
2.0722805237515475e-17,
1.0420072822085056
],
[
0.6634654502760727,
2.1307693986244205,
1.0420072822085058
],
[
0,
0,
2.462954225
]
] |
[
[
4.463346114217138,
0,
2.084014564417011
],
[
1.3269309005521455,
4.261538797248841,
2.0840145644170116
],
[
0,
0,
4.92590845
]
] |
[
68,
68,
13,
27,
27,
27
] |
[
1,
1,
1
] | -0.340825
| 0
| 0.01337
| 166
| 166
|
[
"Al",
"Co",
"Er"
] |
mp-753708
|
mp-753708
|
TiOF
|
# generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77031500
_cell_length_b 5.17381400
_cell_length_c 5.70201217
_cell_angle_alpha 87.88234187
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF
_chemical_formula_sum 'Ti4 O4 F4'
_cell_volume 140.63366931
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.51560700 0.78522500 0.64034200 1
Ti Ti1 1 0.98439300 0.78522500 0.14034200 1
Ti Ti2 1 0.01560700 0.21477500 0.85965800 1
Ti Ti3 1 0.48439300 0.21477500 0.35965800 1
O O4 1 0.76538800 0.91131700 0.86867100 1
O O5 1 0.73461200 0.91131700 0.36867100 1
O O6 1 0.26538800 0.08868300 0.63132900 1
O O7 1 0.23461200 0.08868300 0.13132900 1
F F8 1 0.23026300 0.58261500 0.87834700 1
F F9 1 0.26973700 0.58261500 0.37834700 1
F F10 1 0.73026300 0.41738500 0.62165300 1
F F11 1 0.76973700 0.41738500 0.12165300 1
|
# generated using pymatgen
data_TiOF
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.17381400
_cell_length_b 4.77031500
_cell_length_c 5.70201217
_cell_angle_alpha 90.00000000
_cell_angle_beta 92.11765813
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiOF
_chemical_formula_sum 'Ti4 O4 F4'
_cell_volume 140.63366926
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.21477500 0.48439300 0.64034200 1.0
Ti Ti1 1 0.21477500 0.01560700 0.14034200 1.0
Ti Ti2 1 0.78522500 0.98439300 0.85965800 1.0
Ti Ti3 1 0.78522500 0.51560700 0.35965800 1.0
O O4 1 0.08868300 0.23461200 0.86867100 1.0
O O5 1 0.08868300 0.26538800 0.36867100 1.0
O O6 1 0.91131700 0.73461200 0.63132900 1.0
O O7 1 0.91131700 0.76538800 0.13132900 1.0
F F8 1 0.41738500 0.76973700 0.87834700 1.0
F F9 1 0.41738500 0.73026300 0.37834700 1.0
F F10 1 0.58261500 0.26973700 0.62165300 1.0
F F11 1 0.58261500 0.23026300 0.12165300 1.0
|
[
[
2.3107071937950003,
1.110447007116196,
3.610176938188725
],
[
0.07445030620500064,
1.110447007116196,
0.7591708531887258
],
[
4.6958646937949995,
4.0598335521490645,
4.75166013290526
],
[
2.4596078062049993,
4.0598335521490645,
1.9006540479052605
],
[
1.1191731427800002,
0.4585159908373209,
4.936218092793732
],
[
1.2659843572199998,
0.4585159908373209,
2.085212007793733
],
[
3.50433064278,
4.71176456842794,
3.425618978300254
],
[
3.6511418572199994,
4.71176456842794,
0.5746128933002541
],
[
3.671887957155,
2.157997551228931,
4.928549125038378
],
[
3.483584542845,
2.157997551228931,
2.0775430400383788
],
[
1.2867304571549998,
3.01228300803633,
3.433287946055608
],
[
1.0984270428449998,
3.01228300803633,
0.5822818610556081
]
] |
[
[
4.770315,
0,
2.9209754978373033e-16
],
[
-3.1658837687989945e-16,
5.170280559265261,
-0.19118118390601307
],
[
0,
0,
5.70201217
]
] |
[
22,
22,
22,
22,
8,
8,
8,
8,
9,
9,
9,
9
] |
[
1,
1,
1
] | -3.423541
| 0
| 0.043403
| 14
| 14
|
[
"Ti",
"O",
"F"
] |
mp-1291058
|
mp-1291058
|
Sr2MnMoO6
|
# generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59681505
_cell_length_b 5.69930880
_cell_length_c 9.82922874
_cell_angle_alpha 89.21589423
_cell_angle_beta 73.24384932
_cell_angle_gamma 60.70266057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnMoO6
_chemical_formula_sum 'Sr4 Mn2 Mo2 O12'
_cell_volume 258.75495645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25360700 0.38155500 0.12301000 1
Sr Sr1 1 0.24830600 0.86668000 0.62474500 1
Sr Sr2 1 0.75228300 0.62413600 0.86238500 1
Sr Sr3 1 0.74437800 0.13013500 0.38628900 1
Mn Mn4 1 0.99862700 0.50031300 0.50014600 1
Mn Mn5 1 0.99903000 0.00022800 0.99975700 1
Mo Mo6 1 0.49705600 0.24605100 0.74907600 1
Mo Mo7 1 0.50291900 0.75424900 0.25169600 1
O O8 1 0.74396100 0.39963700 0.13507300 1
O O9 1 0.74611800 0.86812600 0.62204500 1
O O10 1 0.26581600 0.61225100 0.87147000 1
O O11 1 0.25443000 0.11459100 0.37456700 1
O O12 1 0.20385800 0.15986300 0.84073800 1
O O13 1 0.22283400 0.64660400 0.35372700 1
O O14 1 0.77849100 0.34535300 0.63834900 1
O O15 1 0.79007700 0.85287600 0.16655700 1
O O16 1 0.69096700 0.10046200 0.89439700 1
O O17 1 0.71343600 0.60326100 0.39747200 1
O O18 1 0.27483300 0.39926500 0.59820600 1
O O19 1 0.31897100 0.89436700 0.11029300 1
|
# generated using pymatgen
data_Sr2MnMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.59681505
_cell_length_b 5.69930880
_cell_length_c 9.80907967
_cell_angle_alpha 74.60373039
_cell_angle_beta 73.63928245
_cell_angle_gamma 60.70266057
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2MnMoO6
_chemical_formula_sum 'Sr4 Mn2 Mo2 O12'
_cell_volume 258.75495664
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.62338300 0.61844500 0.12301000 1.0
Sr Sr1 1 0.12694900 0.13332000 0.62474500 1.0
Sr Sr2 1 0.38533200 0.37586400 0.86238500 1.0
Sr Sr3 1 0.86933300 0.86986500 0.38628900 1.0
Mn Mn4 1 0.50122700 0.49968700 0.50014600 1.0
Mn Mn5 1 0.00121300 0.99977200 0.99975700 1.0
Mo Mo6 1 0.75386800 0.75394900 0.74907600 1.0
Mo Mo7 1 0.24538500 0.24575100 0.25169600 1.0
O O8 1 0.12096600 0.60036300 0.13507300 1.0
O O9 1 0.63183700 0.13187400 0.62204500 1.0
O O10 1 0.86271400 0.38774900 0.87147000 1.0
O O11 1 0.37100300 0.88540900 0.37456700 1.0
O O12 1 0.95540400 0.84013700 0.84073800 1.0
O O13 1 0.42343900 0.35339600 0.35372700 1.0
O O14 1 0.58316000 0.65464700 0.63834900 1.0
O O15 1 0.04336600 0.14712400 0.16655700 1.0
O O16 1 0.41463600 0.89953800 0.89439700 1.0
O O17 1 0.88909200 0.39673900 0.39747200 1.0
O O18 1 0.12696100 0.60073500 0.59820600 1.0
O O19 1 0.57073600 0.10563300 0.11029300 1.0
|
[
[
4.870538744779473,
3.0378914285763328,
3.125184588710371
],
[
1.0100262963073756,
0.6548871528717934,
6.5300428695160955
],
[
2.994830267280004,
1.8462984160441342,
9.635421741843986
],
[
6.810431434870939,
4.272902889535127,
6.47588796844774
],
[
3.9221091604361114,
2.4545349291707783,
6.452262761618694
],
[
2.4683489197261594,
4.911024891996244,
11.321391972161093
],
[
5.9049318889161055,
3.7035067058246045,
9.677064540448349
],
[
1.9228992108558791,
1.2071645117416463,
3.2276161437948425
],
[
2.127941439817571,
2.9490700251992865,
2.424074927936335
],
[
3.717807653317723,
0.6477841914027528,
7.29734217774094
],
[
5.587725519941221,
1.9046792577174114,
10.495128497061524
],
[
4.172582614523223,
4.349257269254893,
5.598793092990658
],
[
7.199446513487528,
4.12687464710659,
11.02432576719942
],
[
3.1441467880883804,
1.7359323453066349,
4.672034806004911
],
[
4.7436774633805365,
3.2157208968351436,
8.171551353059472
],
[
0.5951610391919708,
0.7226944005333772,
1.9247562727745273
],
[
4.4416910956533835,
4.418660963996309,
10.788014767926297
],
[
5.751517203642648,
1.9488394400180213,
5.900833123818645
],
[
2.1610517105318197,
2.950897343087588,
6.976997612634274
],
[
3.3250682358652726,
0.518884598104607,
2.141492383904104
]
] |
[
[
5.370185035249351,
0,
1.5765314431023658
],
[
2.462396311637456,
4.912144861024558,
1.513128569058728
],
[
0,
0,
9.80907967013547
]
] |
[
38,
38,
38,
38,
25,
25,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.614023
| 0.8079
| 0.035374
| 1
| 1
|
[
"Mn",
"Mo",
"O",
"Sr"
] |
mp-1113496
|
mp-1113496
|
Cs3SbCl6
|
# generated using pymatgen
data_Cs3SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39871312
_cell_length_b 8.39871312
_cell_length_c 8.39871312
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SbCl6
_chemical_formula_sum 'Cs3 Sb1 Cl6'
_cell_volume 418.91242640
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1
Cs Cs1 1 0.25000000 0.25000000 0.25000000 1
Cs Cs2 1 0.50000000 0.50000000 0.50000000 1
Sb Sb3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.77540900 0.22459100 0.22459100 1
Cl Cl5 1 0.22459100 0.22459100 0.77540900 1
Cl Cl6 1 0.22459100 0.77540900 0.77540900 1
Cl Cl7 1 0.22459100 0.77540900 0.22459100 1
Cl Cl8 1 0.77540900 0.22459100 0.77540900 1
Cl Cl9 1 0.77540900 0.77540900 0.22459100 1
|
# generated using pymatgen
data_Cs3SbCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.87757400
_cell_length_b 11.87757400
_cell_length_c 11.87757400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs3SbCl6
_chemical_formula_sum 'Cs12 Sb4 Cl24'
_cell_volume 1675.64970591
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs0 1 0.75000000 0.25000000 0.25000000 1.0
Cs Cs1 1 0.75000000 0.25000000 0.75000000 1.0
Cs Cs2 1 0.00000000 0.50000000 0.00000000 1.0
Cs Cs3 1 0.75000000 0.75000000 0.75000000 1.0
Cs Cs4 1 0.75000000 0.75000000 0.25000000 1.0
Cs Cs5 1 0.00000000 0.00000000 0.50000000 1.0
Cs Cs6 1 0.25000000 0.25000000 0.75000000 1.0
Cs Cs7 1 0.25000000 0.25000000 0.25000000 1.0
Cs Cs8 1 0.50000000 0.50000000 0.50000000 1.0
Cs Cs9 1 0.25000000 0.75000000 0.25000000 1.0
Cs Cs10 1 0.25000000 0.75000000 0.75000000 1.0
Cs Cs11 1 0.50000000 0.00000000 0.00000000 1.0
Sb Sb12 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb13 1 0.00000000 0.50000000 0.50000000 1.0
Sb Sb14 1 0.50000000 0.00000000 0.50000000 1.0
Sb Sb15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.22459100 0.00000000 1.0
Cl Cl17 1 0.72459100 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.77540900 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.72459100 1.0
Cl Cl20 1 0.00000000 0.50000000 0.27540900 1.0
Cl Cl21 1 0.77540900 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.72459100 0.50000000 1.0
Cl Cl23 1 0.72459100 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.27540900 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.22459100 1.0
Cl Cl26 1 0.00000000 0.00000000 0.77540900 1.0
Cl Cl27 1 0.77540900 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.22459100 0.50000000 1.0
Cl Cl29 1 0.22459100 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.77540900 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.22459100 1.0
Cl Cl32 1 0.50000000 0.50000000 0.77540900 1.0
Cl Cl33 1 0.27540900 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.72459100 0.00000000 1.0
Cl Cl35 1 0.22459100 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.27540900 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.72459100 1.0
Cl Cl38 1 0.50000000 0.00000000 0.27540900 1.0
Cl Cl39 1 0.27540900 0.50000000 0.00000000 1.0
|
[
[
2.4244996403392176,
1.7143801366682092,
4.19935656
],
[
7.273498921017661,
5.1431404100046265,
12.598069680000002
],
[
4.848999280678439,
3.4287602733364184,
8.398713120000002
],
[
0,
0,
0
],
[
3.5135412377860717,
5.317383149575036,
6.085631938333919
],
[
2.1780831948937025,
1.5401373970977998,
8.39871312
],
[
6.184457323570809,
1.5401373970977992,
10.711794301666082
],
[
3.5135412377860717,
5.317383149575036,
10.71179430166608
],
[
6.184457323570809,
1.5401373970977992,
6.085631938333921
],
[
7.519915366463178,
5.317383149575035,
8.398713120000002
]
] |
[
[
7.273498921017662,
0,
4.199356560000001
],
[
2.424499640339221,
6.857520546672834,
4.199356560000001
],
[
0,
0,
8.39871312
]
] |
[
55,
55,
55,
51,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.905052
| 3.5105
| 0.043307
| 225
| 225
|
[
"Cl",
"Cs",
"Sb"
] |
mp-1186275
|
mp-1186275
|
Nd3Lu
|
# generated using pymatgen
data_Nd3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12418000
_cell_length_b 5.12418000
_cell_length_c 5.12418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Lu
_chemical_formula_sum 'Nd3 Lu1'
_cell_volume 134.54672503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.50000000 1
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Nd3Lu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.12418000
_cell_length_b 5.12418000
_cell_length_c 5.12418000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Lu
_chemical_formula_sum 'Nd3 Lu1'
_cell_volume 134.54672503
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd1 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd2 1 0.50000000 0.50000000 0.00000000 1.0
Lu Lu3 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
-1.5688276588137212e-16,
2.56209,
2.56209
],
[
2.56209,
0,
2.56209
],
[
2.56209,
2.56209,
3.1376553176274424e-16
],
[
0,
0,
0
]
] |
[
[
5.12418,
0,
3.1376553176274424e-16
],
[
-3.1376553176274424e-16,
5.12418,
3.1376553176274424e-16
],
[
0,
0,
5.12418
]
] |
[
60,
60,
60,
71
] |
[
1,
1,
1
] | 0.006234
| 0
| 0.006234
| 221
| 221
|
[
"Lu",
"Nd"
] |
mp-15553
|
mp-15553
|
KGd2CuS4
|
# generated using pymatgen
data_KGd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12085016
_cell_length_b 7.12085016
_cell_length_c 13.81212700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 147.38310892
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGd2CuS4
_chemical_formula_sum 'K2 Gd4 Cu2 S8'
_cell_volume 377.50997301
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.39156500 0.60843500 0.25000000 1
K K1 1 0.60843500 0.39156500 0.75000000 1
Gd Gd2 1 0.86586600 0.13413400 0.93780200 1
Gd Gd3 1 0.13413400 0.86586600 0.06219800 1
Gd Gd4 1 0.13413400 0.86586600 0.43780200 1
Gd Gd5 1 0.86586600 0.13413400 0.56219800 1
Cu Cu6 1 0.66294500 0.33705500 0.25000000 1
Cu Cu7 1 0.33705500 0.66294500 0.75000000 1
S S8 1 0.76212300 0.23787700 0.38798600 1
S S9 1 0.23787700 0.76212300 0.61201400 1
S S10 1 0.50000000 0.50000000 0.00000000 1
S S11 1 0.50000000 0.50000000 0.50000000 1
S S12 1 0.76212300 0.23787700 0.11201400 1
S S13 1 0.23787700 0.76212300 0.88798600 1
S S14 1 0.92944800 0.07055200 0.75000000 1
S S15 1 0.07055200 0.92944800 0.25000000 1
|
# generated using pymatgen
data_KGd2CuS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.99918600
_cell_length_b 13.66866999
_cell_length_c 13.81212700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KGd2CuS4
_chemical_formula_sum 'K4 Gd8 Cu4 S16'
_cell_volume 755.01994513
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.10843500 0.75000000 1.0
K K1 1 0.00000000 0.39156500 0.25000000 1.0
K K2 1 0.00000000 0.60843500 0.75000000 1.0
K K3 1 0.50000000 0.89156500 0.25000000 1.0
Gd Gd4 1 0.00000000 0.13413400 0.43780200 1.0
Gd Gd5 1 0.50000000 0.36586600 0.56219800 1.0
Gd Gd6 1 0.50000000 0.36586600 0.93780200 1.0
Gd Gd7 1 0.00000000 0.13413400 0.06219800 1.0
Gd Gd8 1 0.50000000 0.63413400 0.43780200 1.0
Gd Gd9 1 0.00000000 0.86586600 0.56219800 1.0
Gd Gd10 1 0.00000000 0.86586600 0.93780200 1.0
Gd Gd11 1 0.50000000 0.63413400 0.06219800 1.0
Cu Cu12 1 0.00000000 0.33705500 0.75000000 1.0
Cu Cu13 1 0.50000000 0.16294500 0.25000000 1.0
Cu Cu14 1 0.50000000 0.83705500 0.75000000 1.0
Cu Cu15 1 0.00000000 0.66294500 0.25000000 1.0
S S16 1 0.00000000 0.23787700 0.88798600 1.0
S S17 1 0.50000000 0.26212300 0.11201400 1.0
S S18 1 0.50000000 0.00000000 0.50000000 1.0
S S19 1 0.50000000 0.00000000 0.00000000 1.0
S S20 1 0.00000000 0.23787700 0.61201400 1.0
S S21 1 0.50000000 0.26212300 0.38798600 1.0
S S22 1 0.00000000 0.07055200 0.25000000 1.0
S S23 1 0.50000000 0.42944800 0.75000000 1.0
S S24 1 0.50000000 0.73787700 0.88798600 1.0
S S25 1 0.00000000 0.76212300 0.11201400 1.0
S S26 1 0.00000000 0.50000000 0.50000000 1.0
S S27 1 0.00000000 0.50000000 0.00000000 1.0
S S28 1 0.50000000 0.73787700 0.61201400 1.0
S S29 1 0.00000000 0.76212300 0.38798600 1.0
S S30 1 0.50000000 0.57055200 0.25000000 1.0
S S31 1 0.00000000 0.92944800 0.75000000 1.0
|
[
[
1.999592998773023,
1.482162230628208,
10.359095250000001
],
[
-3.7601915332227434e-16,
5.352172765582464,
3.453031749999999
],
[
-2.656004123229468e-16,
1.833433380763444,
0.8590866751459985
],
[
1.999592998773022,
5.000901615447227,
12.953040324854001
],
[
1.999592998773022,
5.000901615447227,
7.765150175146001
],
[
-2.656004123229468e-16,
1.833433380763444,
6.046976824854001
],
[
-7.588671544471408e-16,
4.6070935642955755,
10.359095250000001
],
[
1.999592998773022,
2.227241431915096,
3.4530317499999996
],
[
-7.364861547387641e-16,
3.251462211787211,
8.453215093778
],
[
1.9995929987730225,
3.5828727844234596,
5.3589119062220005
],
[
1.9995929987730228,
7.71483701869733e-18,
13.812127
],
[
1.9995929987730228,
7.71483701869733e-18,
6.906063500000001
],
[
-7.364861547387641e-16,
3.251462211787211,
12.264975406222
],
[
1.9995929987730225,
3.5828727844234596,
1.547151593777999
],
[
-1.7312691441822334e-16,
0.9643520053053098,
3.4530317499999987
],
[
1.9995929987730219,
5.869982990905362,
10.359095250000001
]
] |
[
[
3.9991859975460455,
0,
1.1328771914013129e-15
],
[
-1.9995929987730239,
6.834334996210671,
4.360263177825959e-16
],
[
0,
0,
13.812127
]
] |
[
19,
19,
64,
64,
64,
64,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.916862
| 0.9275
| 0
| 63
| 63
|
[
"Cu",
"Gd",
"K",
"S"
] |
mp-1218032
|
mp-1218032
|
TaCu3(SeS)2
|
# generated using pymatgen
data_TaCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.61812295
_cell_length_b 5.61812295
_cell_length_c 5.61486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 91.12025734
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3(SeS)2
_chemical_formula_sum 'Ta1 Cu3 Se2 S2'
_cell_volume 177.18985648
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.99945100 1
Cu Cu1 1 0.50000000 0.00000000 0.01374400 1
Cu Cu2 1 0.00000000 0.50000000 0.01374400 1
Cu Cu3 1 0.00000000 0.00000000 0.49389900 1
Se Se4 1 0.74360100 0.74360100 0.74845800 1
Se Se5 1 0.25639900 0.25639900 0.74845800 1
S S6 1 0.23589600 0.76410400 0.24112300 1
S S7 1 0.76410400 0.23589600 0.24112300 1
|
# generated using pymatgen
data_TaCu3(SeS)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.86717400
_cell_length_b 8.02251800
_cell_length_c 5.61486600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaCu3(SeS)2
_chemical_formula_sum 'Ta2 Cu6 Se4 S4'
_cell_volume 354.37971329
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.00000000 0.00000000 0.00054900 1.0
Ta Ta1 1 0.50000000 0.50000000 0.00054900 1.0
Cu Cu2 1 0.25000000 0.25000000 0.98625600 1.0
Cu Cu3 1 0.25000000 0.75000000 0.98625600 1.0
Cu Cu4 1 0.00000000 0.00000000 0.50610100 1.0
Cu Cu5 1 0.75000000 0.75000000 0.98625600 1.0
Cu Cu6 1 0.75000000 0.25000000 0.98625600 1.0
Cu Cu7 1 0.50000000 0.50000000 0.50610100 1.0
Se Se8 1 0.74360100 0.00000000 0.25154200 1.0
Se Se9 1 0.25639900 0.00000000 0.25154200 1.0
Se Se10 1 0.24360100 0.50000000 0.25154200 1.0
Se Se11 1 0.75639900 0.50000000 0.25154200 1.0
S S12 1 0.50000000 0.73589600 0.75887700 1.0
S S13 1 0.50000000 0.26410400 0.75887700 1.0
S S14 1 0.00000000 0.23589600 0.75887700 1.0
S S15 1 0.00000000 0.76410400 0.75887700 1.0
|
[
[
0.0030825614339994984,
0,
1.8875244966612806e-19
],
[
5.537695281696,
0,
2.8090614750000005
],
[
5.537695281696,
2.808524557271848,
-0.05491977358061017
],
[
2.8416892974660004,
0,
1.7400328511565141e-16
],
[
1.412374623372,
4.176843338623807,
4.095965046634319
],
[
1.4123746233719996,
1.440205775919889,
1.4123183562044601
],
[
4.260992665482,
4.292009696619297,
1.2413638940691225
],
[
4.260992665482,
1.3250394179243996,
4.266919508769656
]
] |
[
[
5.614866,
0,
3.4381138372706516e-16
],
[
-3.439450609389706e-16,
5.617049114543696,
-0.10983954716122103
],
[
0,
0,
5.61812295
]
] |
[
73,
29,
29,
29,
34,
34,
16,
16
] |
[
1,
1,
1
] | -0.812361
| 1.9047
| 0
| 35
| 35
|
[
"Cu",
"S",
"Se",
"Ta"
] |
mp-1223638
|
mp-1223638
|
InGaSb2
|
# generated using pymatgen
data_InGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56380200
_cell_length_b 4.56380200
_cell_length_c 6.39595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaSb2
_chemical_formula_sum 'In1 Ga1 Sb2'
_cell_volume 133.21671391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1
Sb Sb2 1 0.00000000 0.50000000 0.23328300 1
Sb Sb3 1 0.50000000 0.00000000 0.76671700 1
|
# generated using pymatgen
data_InGaSb2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56380200
_cell_length_b 4.56380200
_cell_length_c 6.39595100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural InGaSb2
_chemical_formula_sum 'In1 Ga1 Sb2'
_cell_volume 133.21671391
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 1.0
Ga Ga1 1 0.00000000 0.00000000 0.00000000 1.0
Sb Sb2 1 0.00000000 0.50000000 0.23328300 1.0
Sb Sb3 1 0.50000000 0.00000000 0.76671700 1.0
|
[
[
2.281901,
2.281901,
3.1979755000000005
],
[
0,
0,
0
],
[
-1.3972613778105722e-16,
2.281901,
1.492066637133
],
[
2.281901,
0,
4.903884362867
]
] |
[
[
4.563802,
0,
2.7945227556211444e-16
],
[
-2.7945227556211444e-16,
4.563802,
2.7945227556211444e-16
],
[
0,
0,
6.395951
]
] |
[
49,
31,
51,
51
] |
[
1,
1,
1
] | -0.221687
| 0
| 0.009227
| 115
| 115
|
[
"Ga",
"In",
"Sb"
] |
mp-754139
|
mp-754139
|
Li2Cr3TeO8
|
# generated using pymatgen
data_Li2Cr3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.15305148
_cell_length_b 6.15305148
_cell_length_c 6.15305151
_cell_angle_alpha 58.56597456
_cell_angle_beta 58.56597456
_cell_angle_gamma 58.56597448
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3TeO8
_chemical_formula_sum 'Li2 Cr3 Te1 O8'
_cell_volume 159.32222255
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87158200 0.87158200 0.87158200 1
Li Li1 1 0.12841800 0.12841800 0.12841800 1
Cr Cr2 1 0.50000000 0.50000000 0.00000000 1
Cr Cr3 1 0.00000000 0.50000000 0.50000000 1
Cr Cr4 1 0.50000000 0.00000000 0.50000000 1
Te Te5 1 0.50000000 0.50000000 0.50000000 1
O O6 1 0.73443700 0.73443700 0.73443700 1
O O7 1 0.74139400 0.28458500 0.74139400 1
O O8 1 0.28458500 0.74139400 0.74139400 1
O O9 1 0.74139400 0.74139400 0.28458500 1
O O10 1 0.25860600 0.25860600 0.71541500 1
O O11 1 0.71541500 0.25860600 0.25860600 1
O O12 1 0.25860600 0.71541500 0.25860600 1
O O13 1 0.26556300 0.26556300 0.26556300 1
|
# generated using pymatgen
data_Li2Cr3TeO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.01920401
_cell_length_b 6.01920401
_cell_length_c 15.23311960
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2Cr3TeO8
_chemical_formula_sum 'Li6 Cr9 Te3 O24'
_cell_volume 477.96666699
_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 0.00000000 0.00000000 0.87158200 1.0
Li Li1 1 0.33333333 0.66666667 0.79508467 1.0
Li Li2 1 0.66666667 0.33333333 0.20491533 1.0
Li Li3 1 0.00000000 0.00000000 0.12841800 1.0
Li Li4 1 0.33333333 0.66666667 0.53824867 1.0
Li Li5 1 0.66666667 0.33333333 0.46175133 1.0
Cr Cr6 1 0.50000000 0.00000000 0.00000000 1.0
Cr Cr7 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr8 1 0.50000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.16666667 0.33333333 0.33333333 1.0
Cr Cr10 1 0.66666667 0.83333333 0.33333333 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 0.33333333 0.16666667 0.66666667 1.0
Cr Cr14 1 0.83333333 0.16666667 0.66666667 1.0
Te Te15 1 0.66666667 0.33333333 0.83333333 1.0
Te Te16 1 0.33333333 0.66666667 0.16666667 1.0
Te Te17 1 1.00000000 1.00000000 0.50000000 1.0
O O18 1 0.00000000 0.00000000 0.73443700 1.0
O O19 1 0.81893633 0.18106367 0.92245767 1.0
O O20 1 0.36212733 0.18106367 0.92245767 1.0
O O21 1 0.81893633 0.63787267 0.92245767 1.0
O O22 1 0.51439700 0.02879400 0.74420900 1.0
O O23 1 0.97120600 0.48560300 0.74420900 1.0
O O24 1 0.51439700 0.48560300 0.74420900 1.0
O O25 1 0.33333333 0.66666667 0.93222967 1.0
O O26 1 0.66666667 0.33333333 0.06777033 1.0
O O27 1 0.48560300 0.51439700 0.25579100 1.0
O O28 1 0.02879400 0.51439700 0.25579100 1.0
O O29 1 0.48560300 0.97120600 0.25579100 1.0
O O30 1 0.18106367 0.36212733 0.07754233 1.0
O O31 1 0.63787267 0.81893633 0.07754233 1.0
O O32 1 0.18106367 0.81893633 0.07754233 1.0
O O33 1 0.00000000 0.00000000 0.26556300 1.0
O O34 1 0.33333333 0.66666667 0.40110367 1.0
O O35 1 0.15226967 0.84773033 0.58912433 1.0
O O36 1 0.69546067 0.84773033 0.58912433 1.0
O O37 1 0.15226967 0.30453933 0.58912433 1.0
O O38 1 0.84773033 0.69546067 0.41087567 1.0
O O39 1 0.30453933 0.15226967 0.41087567 1.0
O O40 1 0.84773033 0.15226967 0.41087567 1.0
O O41 1 0.66666667 0.33333333 0.59889633 1.0
|
[
[
6.144256617860075,
4.2986458834425925,
7.5025962670178545
],
[
0.9052884827272191,
0.6333580857107317,
4.538723427254324
],
[
3.5247725502936467,
2.4660019845766628,
2.9441340921360877
],
[
2.6250186437842578,
7.092764699326464e-17,
1.4720670460680443
],
[
0.8997539065093889,
2.4660019845766623,
1.4720670460680443
],
[
3.5247725502936467,
2.4660019845766628,
6.020659847136088
],
[
5.17744675504003,
3.622246199093061,
9.226630474902695
],
[
2.8282261570079297,
3.6565581507064606,
4.451985665332462
],
[
4.404459075747521,
1.4035743495614987,
4.45198566533246
],
[
5.226490440304816,
3.6565581507064597,
5.796892615827056
],
[
1.8230546602824775,
1.2754458184468647,
6.244427078445121
],
[
2.6450860248397725,
3.5284296195918263,
7.589334028939715
],
[
4.221318943579363,
1.2754458184468649,
7.589334028939715
],
[
1.8720983455472633,
1.3097577700602643,
2.8146892193694817
]
] |
[
[
5.2500372875685155,
0,
2.9441340921360872
],
[
1.7995078130187778,
4.932003969153325,
2.9441340921360872
],
[
0,
0,
6.15305151
]
] |
[
3,
3,
24,
24,
24,
52,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.164974
| 0
| 0.028998
| 166
| 166
|
[
"Cr",
"Li",
"O",
"Te"
] |
mp-28859
|
mp-28859
|
K2HgS2
|
# generated using pymatgen
data_K2HgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43125400
_cell_length_b 8.12258200
_cell_length_c 10.83919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgS2
_chemical_formula_sum 'K8 Hg4 S8'
_cell_volume 654.26456542
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95082800 0.88799700 1
K K1 1 0.25000000 0.54917200 0.88799700 1
K K2 1 0.50000000 0.25000000 0.39624500 1
K K3 1 0.00000000 0.25000000 0.39624500 1
K K4 1 0.50000000 0.75000000 0.60375500 1
K K5 1 0.00000000 0.75000000 0.60375500 1
K K6 1 0.25000000 0.04917200 0.11200300 1
K K7 1 0.75000000 0.45082800 0.11200300 1
Hg Hg8 1 0.75000000 0.83625800 0.28481500 1
Hg Hg9 1 0.75000000 0.33625800 0.71518500 1
Hg Hg10 1 0.25000000 0.66374200 0.28481500 1
Hg Hg11 1 0.25000000 0.16374200 0.71518500 1
S S12 1 0.75000000 0.07688500 0.16456800 1
S S13 1 0.25000000 0.41466800 0.60720000 1
S S14 1 0.75000000 0.58533200 0.39280000 1
S S15 1 0.25000000 0.42311500 0.16456800 1
S S16 1 0.25000000 0.91466800 0.39280000 1
S S17 1 0.75000000 0.57688500 0.83543200 1
S S18 1 0.25000000 0.92311500 0.83543200 1
S S19 1 0.75000000 0.08533200 0.60720000 1
|
# generated using pymatgen
data_K2HgS2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43125400
_cell_length_b 8.12258200
_cell_length_c 10.83919900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2HgS2
_chemical_formula_sum 'K8 Hg4 S8'
_cell_volume 654.26456542
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.95082800 0.11200300 1.0
K K1 1 0.25000000 0.54917200 0.11200300 1.0
K K2 1 0.50000000 0.25000000 0.60375500 1.0
K K3 1 0.00000000 0.25000000 0.60375500 1.0
K K4 1 0.50000000 0.75000000 0.39624500 1.0
K K5 1 0.00000000 0.75000000 0.39624500 1.0
K K6 1 0.25000000 0.04917200 0.88799700 1.0
K K7 1 0.75000000 0.45082800 0.88799700 1.0
Hg Hg8 1 0.75000000 0.83625800 0.71518500 1.0
Hg Hg9 1 0.75000000 0.33625800 0.28481500 1.0
Hg Hg10 1 0.25000000 0.66374200 0.71518500 1.0
Hg Hg11 1 0.25000000 0.16374200 0.28481500 1.0
S S12 1 0.75000000 0.07688500 0.83543200 1.0
S S13 1 0.25000000 0.41466800 0.39280000 1.0
S S14 1 0.75000000 0.58533200 0.60720000 1.0
S S15 1 0.25000000 0.42311500 0.83543200 1.0
S S16 1 0.25000000 0.91466800 0.60720000 1.0
S S17 1 0.75000000 0.57688500 0.16456800 1.0
S S18 1 0.25000000 0.92311500 0.16456800 1.0
S S19 1 0.75000000 0.08533200 0.39280000 1.0
|
[
[
5.573440499999999,
7.723178397896,
9.625176194403002
],
[
1.8578134999999998,
4.460694602104,
9.625176194403002
],
[
3.715627,
2.0306455,
4.294978407755001
],
[
-1.2434117558889882e-16,
2.0306455,
4.294978407755001
],
[
3.7156269999999996,
6.091936499999999,
6.544220592245002
],
[
-3.7302352676669645e-16,
6.091936499999999,
6.544220592245002
],
[
1.8578135,
0.399403602104,
1.2140228055970004
],
[
5.5734405,
3.661887397896,
1.2140228055970006
],
[
5.5734405,
6.792574178155999,
3.087166463185001
],
[
5.5734405,
2.7312831781559996,
7.752032536815
],
[
1.8578134999999998,
5.391298821844,
3.0871664631850004
],
[
1.8578135,
1.330007821844,
7.752032536815
],
[
5.5734405,
0.6245047170699999,
1.7837853010320004
],
[
1.8578134999999998,
3.3681748327759995,
6.581561632800001
],
[
5.5734405,
4.754407167224,
4.257637367200001
],
[
1.8578134999999998,
3.43678628293,
1.7837853010320004
],
[
1.8578134999999996,
7.429465832776,
4.257637367200001
],
[
5.5734405,
4.6857957170699995,
9.055413698968001
],
[
1.8578134999999996,
7.49807728293,
9.055413698968001
],
[
5.5734405,
0.693116167224,
6.581561632800001
]
] |
[
[
7.431254,
0,
4.550330712375483e-16
],
[
-4.973647023555953e-16,
8.122582,
4.973647023555953e-16
],
[
0,
0,
10.839199
]
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
80,
80,
80,
80,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.037249
| 2.1351
| 0
| 57
| 57
|
[
"Hg",
"K",
"S"
] |
mp-1540758
|
mp-1540758
|
MgCoF6
|
# generated using pymatgen
data_MgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.39061582
_cell_length_b 5.39061582
_cell_length_c 5.39061555
_cell_angle_alpha 58.21051111
_cell_angle_beta 58.21051111
_cell_angle_gamma 58.21050547
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoF6
_chemical_formula_sum 'Mg1 Co1 F6'
_cell_volume 106.22282746
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Co Co1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.67337800 0.84621300 0.23908200 1
F F3 1 0.84621300 0.23908200 0.67337800 1
F F4 1 0.76091800 0.32662200 0.15378700 1
F F5 1 0.15378700 0.76091800 0.32662200 1
F F6 1 0.32662200 0.15378700 0.76091800 1
F F7 1 0.23908200 0.67337800 0.84621300 1
|
# generated using pymatgen
data_MgCoF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.24415817
_cell_length_b 5.24415817
_cell_length_c 13.38002448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoF6
_chemical_formula_sum 'Mg3 Co3 F18'
_cell_volume 318.66847615
_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 0.16666667 1.0
Mg Mg1 1 1.00000000 0.00000000 0.50000000 1.0
Mg Mg2 1 0.66666667 0.33333333 0.83333333 1.0
Co Co3 1 0.00000000 0.00000000 0.00000000 1.0
Co Co4 1 0.66666667 0.33333333 0.33333333 1.0
Co Co5 1 0.33333333 0.66666667 0.66666667 1.0
F F6 1 0.07334467 0.31952433 0.08044233 1.0
F F7 1 0.68047567 0.75382033 0.08044233 1.0
F F8 1 0.42048700 0.40667800 0.25289100 1.0
F F9 1 0.98619100 0.57951300 0.25289100 1.0
F F10 1 0.59332200 0.01380900 0.25289100 1.0
F F11 1 0.24617967 0.92665533 0.08044233 1.0
F F12 1 0.74001133 0.65285767 0.41377567 1.0
F F13 1 0.34714233 0.08715367 0.41377567 1.0
F F14 1 0.08715367 0.74001133 0.58622433 1.0
F F15 1 0.65285767 0.91284633 0.58622433 1.0
F F16 1 0.25998867 0.34714233 0.58622433 1.0
F F17 1 0.91284633 0.25998867 0.41377567 1.0
F F18 1 0.40667800 0.98619100 0.74710900 1.0
F F19 1 0.01380900 0.42048700 0.74710900 1.0
F F20 1 0.75382033 0.07334467 0.91955767 1.0
F F21 1 0.31952433 0.24617967 0.91955767 1.0
F F22 1 0.92665533 0.68047567 0.91955767 1.0
F F23 1 0.57951300 0.59332200 0.74710900 1.0
|
[
[
3.0814533279598355,
2.150292977713588,
5.246147607167624
],
[
0,
0,
0
],
[
4.941889858664424,
2.895919969493642,
5.177134330238284
],
[
2.4332781062256106,
3.6392117430998985,
4.069314794487213
],
[
2.6995370835234893,
3.2723932640317366,
6.863854822240729
],
[
3.729628549694061,
0.6613742123272792,
6.422980419848037
],
[
1.2210167972552477,
1.4046659859335355,
5.315160884096967
],
[
3.4633695723961826,
1.02819269139544,
3.628440392094521
]
] |
[
[
4.58196603994878,
0,
2.550839832167626
],
[
1.5809406159708916,
4.300585955427177,
2.550839832167626
],
[
0,
0,
5.39061555
]
] |
[
12,
27,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.568457
| 0.0078
| 0
| 148
| 148
|
[
"Co",
"F",
"Mg"
] |
mp-1189469
|
mp-1189469
|
Pr7Ni3
|
# generated using pymatgen
data_Pr7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39636800
_cell_length_b 9.95601538
_cell_length_c 9.95601538
_cell_angle_alpha 119.96784393
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7Ni3
_chemical_formula_sum 'Pr14 Ni6'
_cell_volume 549.25728131
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.46414500 0.33332100 0.66667900 1
Pr Pr1 1 0.96414500 0.66667900 0.33332100 1
Pr Pr2 1 0.25036200 0.12533600 0.87466400 1
Pr Pr3 1 0.25034100 0.74930800 0.87465500 1
Pr Pr4 1 0.25034100 0.12534500 0.25069200 1
Pr Pr5 1 0.75036200 0.87466400 0.12533600 1
Pr Pr6 1 0.75034100 0.25069200 0.12534500 1
Pr Pr7 1 0.75034100 0.87465500 0.74930800 1
Pr Pr8 1 0.43587300 0.53916300 0.46083700 1
Pr Pr9 1 0.43581300 0.92169300 0.46084100 1
Pr Pr10 1 0.43581300 0.53915900 0.07830700 1
Pr Pr11 1 0.93587300 0.46083700 0.53916300 1
Pr Pr12 1 0.93581300 0.07830700 0.53915900 1
Pr Pr13 1 0.93581300 0.46084100 0.92169300 1
Ni Ni14 1 0.19009200 0.81178300 0.18821700 1
Ni Ni15 1 0.19011100 0.37642200 0.18820300 1
Ni Ni16 1 0.19011100 0.81179700 0.62357800 1
Ni Ni17 1 0.69009200 0.18821700 0.81178300 1
Ni Ni18 1 0.69011100 0.62357800 0.81179700 1
Ni Ni19 1 0.69011100 0.18820300 0.37642200 1
|
# generated using pymatgen
data_Pr7Ni3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.95601538
_cell_length_b 9.95601538
_cell_length_c 6.39636800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr7Ni3
_chemical_formula_sum 'Pr14 Ni6'
_cell_volume 549.07945162
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.33333333 0.66666667 0.46414500 1.0
Pr Pr1 1 0.66666667 0.33333333 0.96414500 1.0
Pr Pr2 1 0.12534300 0.87465700 0.25036200 1.0
Pr Pr3 1 0.74931400 0.87465700 0.25036200 1.0
Pr Pr4 1 0.12534300 0.25068600 0.25036200 1.0
Pr Pr5 1 0.87465700 0.12534300 0.75036200 1.0
Pr Pr6 1 0.25068600 0.12534300 0.75036200 1.0
Pr Pr7 1 0.87465700 0.74931400 0.75036200 1.0
Pr Pr8 1 0.53917000 0.46083000 0.43587300 1.0
Pr Pr9 1 0.92166000 0.46083000 0.43587300 1.0
Pr Pr10 1 0.53917000 0.07834000 0.43587300 1.0
Pr Pr11 1 0.46083000 0.53917000 0.93587300 1.0
Pr Pr12 1 0.07834000 0.53917000 0.93587300 1.0
Pr Pr13 1 0.46083000 0.92166000 0.93587300 1.0
Ni Ni14 1 0.81179000 0.18821000 0.19009200 1.0
Ni Ni15 1 0.37642000 0.18821000 0.19009200 1.0
Ni Ni16 1 0.81179000 0.62358000 0.19009200 1.0
Ni Ni17 1 0.18821000 0.81179000 0.69009200 1.0
Ni Ni18 1 0.62358000 0.81179000 0.69009200 1.0
Ni Ni19 1 0.18821000 0.37642000 0.69009200 1.0
|
[
[
2.96884222536,
2.8749848950854,
4.979620954590639
],
[
6.16702622536,
5.7499697901708,
0.0032265291812778973
],
[
1.6014074852159998,
1.0810173204312712,
8.084851264890677
],
[
1.6012731614879994,
6.462747545299953,
4.981644142207027
],
[
1.6012731614879998,
1.0810949450234386,
1.8725316776902512
],
[
4.799591485215998,
7.54393736482493,
-3.10200378111876
],
[
4.799457161488,
2.162207139956248,
0.0012033415648896033
],
[
4.799457161487999,
7.543859740232762,
3.110315806081666
],
[
2.7880041092639996,
4.650256442966788,
1.9067521372390381
],
[
2.7876203271839994,
7.949560358717844,
0.004406045956429068
],
[
2.7876203271839994,
4.650221943148049,
-1.9017025334007776
],
[
5.986188109264,
3.9746982422894117,
3.0760953465328784
],
[
5.985804327184,
0.6753943265383573,
4.978441437815489
],
[
5.985804327184,
3.974732742108153,
6.884550017172693
],
[
1.2158983858559995,
7.001591589261335,
-2.1632418075262625
],
[
1.2160199168479997,
3.2466226925335095,
0.001742156728172539
],
[
1.2160199168479995,
7.001712338626928,
2.17114937997537
],
[
4.414082385856,
1.6233630959948664,
7.146089291298179
],
[
4.414203916848,
5.378331992722691,
4.981105327043744
],
[
4.414203916848,
1.623242346629273,
2.811698103796546
]
] |
[
[
6.396368,
0,
3.9166457986842786e-16
],
[
-5.281261574044987e-16,
8.624954685256201,
-4.973167896228084
],
[
0,
0,
9.95601538
]
] |
[
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
28,
28,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.181384
| 0
| 0.000963
| 186
| 186
|
[
"Ni",
"Pr"
] |
mp-504617
|
mp-504617
|
Ti3Co5B2
|
# generated using pymatgen
data_Ti3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43748100
_cell_length_b 8.43748100
_cell_length_c 3.05790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Co5B2
_chemical_formula_sum 'Ti6 Co10 B4'
_cell_volume 217.69571907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1
Ti Ti2 1 0.82532500 0.32532500 0.00000000 1
Ti Ti3 1 0.32532500 0.17467500 0.00000000 1
Ti Ti4 1 0.67467500 0.82532500 0.00000000 1
Ti Ti5 1 0.17467500 0.67467500 0.00000000 1
Co Co6 1 0.50000000 0.00000000 0.50000000 1
Co Co7 1 0.00000000 0.50000000 0.50000000 1
Co Co8 1 0.07081300 0.22053500 0.50000000 1
Co Co9 1 0.22053500 0.92918700 0.50000000 1
Co Co10 1 0.77946500 0.07081300 0.50000000 1
Co Co11 1 0.92918700 0.77946500 0.50000000 1
Co Co12 1 0.42918700 0.72053500 0.50000000 1
Co Co13 1 0.57081300 0.27946500 0.50000000 1
Co Co14 1 0.72053500 0.57081300 0.50000000 1
Co Co15 1 0.27946500 0.42918700 0.50000000 1
B B16 1 0.62011000 0.12011000 0.00000000 1
B B17 1 0.12011000 0.37989000 0.00000000 1
B B18 1 0.87989000 0.62011000 0.00000000 1
B B19 1 0.37989000 0.87989000 0.00000000 1
|
# generated using pymatgen
data_Ti3Co5B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.43748100
_cell_length_b 8.43748100
_cell_length_c 3.05790700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ti3Co5B2
_chemical_formula_sum 'Ti6 Co10 B4'
_cell_volume 217.69571907
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Ti Ti1 1 0.50000000 0.50000000 0.00000000 1.0
Ti Ti2 1 0.32532500 0.82532500 0.00000000 1.0
Ti Ti3 1 0.17467500 0.32532500 0.00000000 1.0
Ti Ti4 1 0.82532500 0.67467500 0.00000000 1.0
Ti Ti5 1 0.67467500 0.17467500 0.00000000 1.0
Co Co6 1 0.00000000 0.50000000 0.50000000 1.0
Co Co7 1 0.50000000 0.00000000 0.50000000 1.0
Co Co8 1 0.22053500 0.07081300 0.50000000 1.0
Co Co9 1 0.92918700 0.22053500 0.50000000 1.0
Co Co10 1 0.07081300 0.77946500 0.50000000 1.0
Co Co11 1 0.77946500 0.92918700 0.50000000 1.0
Co Co12 1 0.72053500 0.42918700 0.50000000 1.0
Co Co13 1 0.27946500 0.57081300 0.50000000 1.0
Co Co14 1 0.57081300 0.72053500 0.50000000 1.0
Co Co15 1 0.42918700 0.27946500 0.50000000 1.0
B B16 1 0.12011000 0.62011000 0.00000000 1.0
B B17 1 0.37989000 0.12011000 0.00000000 1.0
B B18 1 0.62011000 0.87989000 0.00000000 1.0
B B19 1 0.87989000 0.37989000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
-2.583233524879151e-16,
4.2187405,
4.2187405
],
[
-4.2640144178417714e-16,
6.963664006325,
2.744923506325
],
[
-1.68078089296262e-16,
2.7449235063249997,
1.473816993675
],
[
-3.4856861567956833e-16,
5.692557493675,
6.963664006325
],
[
-9.024526319165307e-17,
1.4738169936749996,
5.692557493675
],
[
1.5289534999999996,
4.2187405,
3.519447529789223e-16
],
[
1.5289534999999994,
8.437481,
4.218740500000001
],
[
1.5289535,
0.597483342053,
1.8607598723350003
],
[
1.5289534999999999,
1.860759872335,
7.839997657947
],
[
1.5289534999999996,
6.576721127664999,
0.5974833420530005
],
[
1.5289534999999996,
7.839997657947,
6.5767211276649995
],
[
1.5289534999999999,
3.621257157947,
6.0795003723350005
],
[
1.5289534999999999,
4.816223842052999,
2.3579806276650004
],
[
1.5289534999999994,
6.0795003723350005,
4.816223842053
],
[
1.5289534999999999,
2.3579806276650004,
3.6212571579470003
],
[
-3.2037778822256217e-16,
5.23216634291,
1.0134258429100003
],
[
-6.205443573464694e-17,
1.01342584291,
3.20531465709
],
[
-4.545922692411832e-16,
7.42405515709,
5.232166342910001
],
[
-1.9626891675326807e-16,
3.20531465709,
7.42405515709
]
] |
[
[
3.057907,
0,
1.8724280098201429e-16
],
[
-5.166467049758304e-16,
8.437481,
5.166467049758304e-16
],
[
0,
0,
8.437481
]
] |
[
22,
22,
22,
22,
22,
22,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
5,
5,
5,
5
] |
[
1,
1,
1
] | -0.556093
| 0
| 0
| 127
| 127
|
[
"B",
"Co",
"Ti"
] |
mp-755008
|
mp-755008
|
Li2FeNiO4
|
# generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91082800
_cell_length_b 5.03910200
_cell_length_c 5.05335806
_cell_angle_alpha 70.47135359
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeNiO4
_chemical_formula_sum 'Li2 Fe1 Ni1 O4'
_cell_volume 69.85851721
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1
Li Li1 1 0.00000000 0.50000000 0.50000000 1
Fe Fe2 1 0.50000000 0.00000000 0.50000000 1
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1
O O4 1 0.50000000 0.77832400 0.26598500 1
O O5 1 0.50000000 0.22167600 0.73401500 1
O O6 1 0.00000000 0.22832500 0.27519500 1
O O7 1 0.00000000 0.77167500 0.72480500 1
|
# generated using pymatgen
data_Li2FeNiO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03910200
_cell_length_b 2.91082800
_cell_length_c 5.05335806
_cell_angle_alpha 90.00000000
_cell_angle_beta 109.52864641
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2FeNiO4
_chemical_formula_sum 'Li2 Fe1 Ni1 O4'
_cell_volume 69.85851725
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.00000000 1.0
Li Li1 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe2 1 0.00000000 0.50000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.00000000 0.00000000 1.0
O O4 1 0.22167600 0.50000000 0.26598500 1.0
O O5 1 0.77832400 0.50000000 0.73401500 1.0
O O6 1 0.77167500 0.00000000 0.27519500 1.0
O O7 1 0.22832500 0.00000000 0.72480500 1.0
|
[
[
1.4554139999999998,
2.3746125147101362,
-0.8422307561369403
],
[
-1.4540308076775078e-16,
2.3746125147101362,
1.6844482738630595
],
[
1.455414,
0,
2.52667903
],
[
0,
0,
0
],
[
1.455414,
1.0527892076217682,
0.9707127533942757
],
[
1.4554139999999998,
3.696435821798504,
2.398183794331844
],
[
2.9108279999999995,
3.664858224577889,
0.09080203383775311
],
[
2.910828,
1.0843668048423831,
3.2780945138883664
]
] |
[
[
2.910828,
0,
1.7823680965342458e-16
],
[
-2.9080616153550157e-16,
4.7492250294202725,
-1.684461512273881
],
[
0,
0,
5.05335806
]
] |
[
3,
3,
26,
28,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.67944
| 0
| 0.041969
| 10
| 10
|
[
"Fe",
"Li",
"Ni",
"O"
] |
mp-867232
|
mp-867232
|
TbAl3
|
# generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29882298
_cell_length_b 6.29882298
_cell_length_c 4.62291400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001032
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl3
_chemical_formula_sum 'Tb2 Al6'
_cell_volume 158.84194917
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333300 0.66666700 0.75000000 1
Tb Tb1 1 0.66666700 0.33333300 0.25000000 1
Al Al2 1 0.70754100 0.85377100 0.25000000 1
Al Al3 1 0.14622900 0.85377100 0.25000000 1
Al Al4 1 0.85377100 0.70754100 0.75000000 1
Al Al5 1 0.29245900 0.14622900 0.75000000 1
Al Al6 1 0.85377100 0.14622900 0.75000000 1
Al Al7 1 0.14622900 0.29245900 0.25000000 1
|
# generated using pymatgen
data_TbAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29882298
_cell_length_b 6.29882298
_cell_length_c 4.62291400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbAl3
_chemical_formula_sum 'Tb2 Al6'
_cell_volume 158.84196557
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.33333333 0.66666667 0.75000000 1.0
Tb Tb1 1 0.66666667 0.33333333 0.25000000 1.0
Al Al2 1 0.70754100 0.85377050 0.25000000 1.0
Al Al3 1 0.14622950 0.85377050 0.25000000 1.0
Al Al4 1 0.85377050 0.70754100 0.75000000 1.0
Al Al5 1 0.29245900 0.14622950 0.75000000 1.0
Al Al6 1 0.85377050 0.14622950 0.75000000 1.0
Al Al7 1 0.14622950 0.29245900 0.25000000 1.0
|
[
[
1.1557285000000013,
3.636626764903653,
6.550218967542076e-7
],
[
3.4671855000000007,
1.8183133824518265,
3.1494118175109476
],
[
3.4671855000000003,
1.595346340555436,
0.0000034367620624158793
],
[
3.4671855000000016,
4.657269704547835,
1.7678064505444202
],
[
1.1557285000000002,
0.7976704428076445,
4.917210946538185
],
[
1.1557285000000015,
3.8595938068000426,
3.1494090357707814
],
[
1.1557285000000002,
0.7976704428076445,
1.3816060219884245
],
[
3.4671855000000016,
4.657269704547835,
-1.7677984740053396
]
] |
[
[
4.622914,
0,
2.8307184164167437e-16
],
[
2.0884613102685146e-15,
5.454940147355479,
-3.149410507467154
],
[
0,
0,
6.29882298
]
] |
[
65,
65,
13,
13,
13,
13,
13,
13
] |
[
1,
1,
1
] | -0.435528
| 0
| 0
| 194
| 194
|
[
"Al",
"Tb"
] |
mp-1304294
|
mp-1304294
|
Li3Mn2CoO6
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.23924799
_cell_length_b 5.25225266
_cell_length_c 5.10120777
_cell_angle_alpha 59.02643615
_cell_angle_beta 101.16203305
_cell_angle_gamma 112.05130355
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li3 Mn2 Co1 O6'
_cell_volume 111.55319363
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49997200 0.49999100 0.99980300 1
Li Li1 1 0.50009100 0.83285000 0.33405600 1
Li Li2 1 0.50003700 0.16939300 0.66139200 1
Mn Mn3 1 0.99989100 0.33025000 0.33948800 1
Mn Mn4 1 0.00001800 0.66378200 0.67242200 1
Co Co5 1 0.00013000 0.00257700 0.99494600 1
O O6 1 0.22851900 0.72038200 0.00689700 1
O O7 1 0.21287900 0.08474600 0.34938500 1
O O8 1 0.24050100 0.41200700 0.64285000 1
O O9 1 0.77146100 0.27283900 0.00668700 1
O O10 1 0.78698900 0.56597800 0.34923800 1
O O11 1 0.75951100 0.94520500 0.64283600 1
|
# generated using pymatgen
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25225266
_cell_length_b 8.74760069
_cell_length_c 5.23924799
_cell_angle_alpha 90.00000000
_cell_angle_beta 112.05130355
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li3Mn2CoO6
_chemical_formula_sum 'Li6 Mn4 Co2 O12'
_cell_volume 223.10641506
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00014850 0.00000000 1.0
Li Li1 1 0.50000000 0.33302200 0.00000000 1.0
Li Li2 1 0.50000000 0.66935400 0.00000000 1.0
Li Li3 1 0.00000000 0.50014850 0.00000000 1.0
Li Li4 1 0.00000000 0.83302200 0.00000000 1.0
Li Li5 1 0.00000000 0.16935400 0.00000000 1.0
Mn Mn6 1 0.50000000 0.83030600 0.50000000 1.0
Mn Mn7 1 0.50000000 0.16383900 0.50000000 1.0
Mn Mn8 1 0.00000000 0.33030600 0.50000000 1.0
Mn Mn9 1 0.00000000 0.66383900 0.50000000 1.0
Co Co10 1 0.50000000 0.50257700 0.50000000 1.0
Co Co11 1 0.00000000 0.00257700 0.50000000 1.0
O O12 1 0.72378050 0.99660150 0.72838900 1.0
O O13 1 0.25938850 0.82535750 0.71274900 1.0
O O14 1 0.23338200 0.17862500 0.74037100 1.0
O O15 1 0.27621950 0.99660150 0.27161100 1.0
O O16 1 0.74061150 0.82535750 0.28725100 1.0
O O17 1 0.76661800 0.17862500 0.25962900 1.0
O O18 1 0.22378050 0.49660150 0.72838900 1.0
O O19 1 0.75938850 0.32535750 0.71274900 1.0
O O20 1 0.73338200 0.67862500 0.74037100 1.0
O O21 1 0.77621950 0.49660150 0.27161100 1.0
O O22 1 0.24061150 0.32535750 0.28725100 1.0
O O23 1 0.26661800 0.67862500 0.25962900 1.0
|
[
[
1.1840388720928343,
2.1272171397663864,
1.6336143132483507
],
[
3.728345097808843,
0.711115889737888,
1.631917332700924
],
[
-1.3448074321854637,
3.533699287032712,
1.634699629661395
],
[
-0.11436861476160358,
2.84935607030781,
-0.9848520062514409
],
[
2.4349464648669983,
1.4303916375464742,
4.252681639482275
],
[
-2.619451767777032,
4.243394221298434,
4.25428299786109
],
[
0.6270763920102934,
1.1895949916645452,
3.497415729033797
],
[
0.41697775927642,
3.893817903357229,
2.6641660178329807
],
[
3.1786613813648597,
2.5015325477394548,
2.4670566635936524
],
[
1.6870424483233566,
3.093603000285326,
-0.22990418590463524
],
[
-0.7209119214891768,
1.846484838144287,
0.6050518858110637
],
[
1.9171512285849592,
0.23311753023145432,
0.799227576661473
]
] |
[
[
5.004711533448436,
0,
-0.987513635185145
],
[
-2.638648234746325,
4.254357701094154,
-0.9843745518459643
],
[
0,
0,
5.23924799
]
] |
[
3,
3,
3,
25,
25,
27,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.003477
| 0.9128
| 0.020599
| 5
| 5
|
[
"Co",
"Li",
"Mn",
"O"
] |
mp-1206141
|
mp-1206141
|
DyRe2SiC
|
# generated using pymatgen
data_DyRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79754195
_cell_length_b 5.79754195
_cell_length_c 7.30260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 140.20947435
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyRe2SiC
_chemical_formula_sum 'Dy2 Re4 Si2 C2'
_cell_volume 157.08462884
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.54369100 0.45630900 0.25000000 1
Dy Dy1 1 0.45630900 0.54369100 0.75000000 1
Re Re2 1 0.82619600 0.17380400 0.06082900 1
Re Re3 1 0.17380400 0.82619600 0.93917100 1
Re Re4 1 0.17380400 0.82619600 0.56082900 1
Re Re5 1 0.82619600 0.17380400 0.43917100 1
Si Si6 1 0.26538900 0.73461100 0.25000000 1
Si Si7 1 0.73461100 0.26538900 0.75000000 1
C C8 1 0.00000000 0.00000000 0.00000000 1
C C9 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_DyRe2SiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.94582800
_cell_length_b 10.90304600
_cell_length_c 7.30260300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyRe2SiC
_chemical_formula_sum 'Dy4 Re8 Si4 C4'
_cell_volume 314.16925762
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.45630900 0.75000000 1.0
Dy Dy1 1 0.50000000 0.04369100 0.25000000 1.0
Dy Dy2 1 0.50000000 0.95630900 0.75000000 1.0
Dy Dy3 1 0.00000000 0.54369100 0.25000000 1.0
Re Re4 1 0.00000000 0.17380400 0.56082900 1.0
Re Re5 1 0.50000000 0.32619600 0.43917100 1.0
Re Re6 1 0.50000000 0.32619600 0.06082900 1.0
Re Re7 1 0.00000000 0.17380400 0.93917100 1.0
Re Re8 1 0.50000000 0.67380400 0.56082900 1.0
Re Re9 1 0.00000000 0.82619600 0.43917100 1.0
Re Re10 1 0.00000000 0.82619600 0.06082900 1.0
Re Re11 1 0.50000000 0.67380400 0.93917100 1.0
Si Si12 1 0.50000000 0.23461100 0.75000000 1.0
Si Si13 1 0.00000000 0.26538900 0.25000000 1.0
Si Si14 1 0.00000000 0.73461100 0.75000000 1.0
Si Si15 1 0.50000000 0.76538900 0.25000000 1.0
C C16 1 0.00000000 0.00000000 0.50000000 1.0
C C17 1 0.00000000 0.00000000 0.00000000 1.0
C C18 1 0.50000000 0.50000000 0.50000000 1.0
C C19 1 0.50000000 0.50000000 0.00000000 1.0
|
[
[
1.0229449177867564e-15,
4.975158016495789,
5.476952250000001
],
[
1.9729139999151686,
0.47636498271723215,
1.8256507500000008
],
[
-3.0111545764316946e-16,
1.8949930067104401,
6.858392962113
],
[
1.972913999915169,
3.5565299925025817,
0.44421003788700214
],
[
1.972913999915169,
3.5565299925025817,
3.2070914621130013
],
[
-3.0111545764316946e-16,
1.8949930067104401,
4.095511537887001
],
[
1.9729139999151692,
2.5579745247367325,
5.476952250000001
],
[
9.228000533075167e-17,
2.893548474476289,
1.8256507500000005
],
[
0,
0,
0
],
[
0,
0,
3.6513015
]
] |
[
[
3.945827999830337,
0,
1.117762100823365e-15
],
[
-1.9729139999151675,
5.451522999213021,
3.5499705959950024e-16
],
[
0,
0,
7.302603
]
] |
[
66,
66,
75,
75,
75,
75,
14,
14,
6,
6
] |
[
1,
1,
1
] | -0.465171
| 0
| 0
| 63
| 63
|
[
"C",
"Dy",
"Re",
"Si"
] |
mp-1101908
|
mp-1101908
|
Nd3Ni2Sn7
|
# generated using pymatgen
data_Nd3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.93778962
_cell_length_b 13.93778962
_cell_length_c 4.61735900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 160.63943895
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ni2Sn7
_chemical_formula_sum 'Nd3 Ni2 Sn7'
_cell_volume 297.35855512
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.50000000 0.50000000 1
Nd Nd1 1 0.18505300 0.81494700 0.00000000 1
Nd Nd2 1 0.81494700 0.18505300 0.00000000 1
Ni Ni3 1 0.37150000 0.62850000 0.50000000 1
Ni Ni4 1 0.62850000 0.37150000 0.50000000 1
Sn Sn5 1 0.00000000 0.00000000 0.00000000 1
Sn Sn6 1 0.41059400 0.58940600 0.00000000 1
Sn Sn7 1 0.58940600 0.41059400 0.00000000 1
Sn Sn8 1 0.08966700 0.91033300 0.50000000 1
Sn Sn9 1 0.91033300 0.08966700 0.50000000 1
Sn Sn10 1 0.28071400 0.71928600 0.50000000 1
Sn Sn11 1 0.71928600 0.28071400 0.50000000 1
|
# generated using pymatgen
data_Nd3Ni2Sn7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68728200
_cell_length_b 27.47867001
_cell_length_c 4.61735900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nd3Ni2Sn7
_chemical_formula_sum 'Nd6 Ni4 Sn14'
_cell_volume 594.71711061
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd Nd0 1 0.50000000 0.00000000 0.50000000 1.0
Nd Nd1 1 0.50000000 0.31494700 0.00000000 1.0
Nd Nd2 1 0.00000000 0.18505300 0.00000000 1.0
Nd Nd3 1 0.00000000 0.50000000 0.50000000 1.0
Nd Nd4 1 0.00000000 0.81494700 0.00000000 1.0
Nd Nd5 1 0.50000000 0.68505300 0.00000000 1.0
Ni Ni6 1 0.50000000 0.12850000 0.50000000 1.0
Ni Ni7 1 0.00000000 0.37150000 0.50000000 1.0
Ni Ni8 1 0.00000000 0.62850000 0.50000000 1.0
Ni Ni9 1 0.50000000 0.87150000 0.50000000 1.0
Sn Sn10 1 0.00000000 0.00000000 0.00000000 1.0
Sn Sn11 1 0.50000000 0.08940600 0.00000000 1.0
Sn Sn12 1 0.00000000 0.41059400 0.00000000 1.0
Sn Sn13 1 0.50000000 0.41033300 0.50000000 1.0
Sn Sn14 1 0.00000000 0.08966700 0.50000000 1.0
Sn Sn15 1 0.50000000 0.21928600 0.50000000 1.0
Sn Sn16 1 0.00000000 0.28071400 0.50000000 1.0
Sn Sn17 1 0.50000000 0.50000000 0.00000000 1.0
Sn Sn18 1 0.00000000 0.58940600 0.00000000 1.0
Sn Sn19 1 0.50000000 0.91059400 0.00000000 1.0
Sn Sn20 1 0.00000000 0.91033300 0.50000000 1.0
Sn Sn21 1 0.50000000 0.58966700 0.50000000 1.0
Sn Sn22 1 0.00000000 0.71928600 0.50000000 1.0
Sn Sn23 1 0.50000000 0.78071400 0.50000000 1.0
|
[
[
2.308679500000001,
2.310270833219026,
-0.3940835161283352
],
[
4.617359000000002,
3.7654965694386906,
8.137015696463806
],
[
4.617359,
0.8550450969993614,
5.012606891279529
],
[
2.3086795000000015,
2.904010437356315,
3.0866489525666823
],
[
2.3086795000000007,
1.7165312290817365,
10.06297363517665
],
[
0,
0,
0
],
[
1.0426628209414818e-15,
2.7233749814485857,
2.027693659717164
],
[
7.263432986797672e-16,
1.8971666849894655,
11.121928928026167
],
[
2.308679500000002,
4.20623155683355,
10.720775597311608
],
[
2.3086795,
0.41431010960450104,
2.428846990431723
],
[
2.3086795000000015,
3.32349093308556,
5.545806757258868
],
[
2.3086795000000007,
1.2970507333524912,
7.6038158304844625
]
] |
[
[
4.617359,
0,
2.8273169599321123e-16
],
[
1.769006119621249e-15,
4.620541666438052,
-0.7881670322566708
],
[
0,
0,
13.937789620000002
]
] |
[
60,
60,
60,
28,
28,
50,
50,
50,
50,
50,
50,
50
] |
[
1,
1,
1
] | -0.58463
| 0
| 0
| 65
| 65
|
[
"Nd",
"Ni",
"Sn"
] |
mp-1069477
|
mp-1069477
|
GdSi3Ir
|
# generated using pymatgen
data_GdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.74558438
_cell_length_b 5.74558438
_cell_length_c 5.74558438
_cell_angle_alpha 136.99800051
_cell_angle_beta 136.99800051
_cell_angle_gamma 62.44112671
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi3Ir
_chemical_formula_sum 'Gd1 Si3 Ir1'
_cell_volume 87.15827309
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00066000 0.00066000 0.00000000 1
Si Si1 1 0.58482300 0.58482300 0.00000000 1
Si Si2 1 0.23494500 0.73494500 0.50000000 1
Si Si3 1 0.73494500 0.23494500 0.50000000 1
Ir Ir4 1 0.34615200 0.34615200 0.00000000 1
|
# generated using pymatgen
data_GdSi3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21171400
_cell_length_b 4.21171400
_cell_length_c 9.82699801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GdSi3Ir
_chemical_formula_sum 'Gd2 Si6 Ir2'
_cell_volume 174.31654645
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Gd Gd0 1 0.00000000 0.00000000 0.00066000 1.0
Gd Gd1 1 0.50000000 0.50000000 0.50066000 1.0
Si Si2 1 0.50000000 0.50000000 0.08482300 1.0
Si Si3 1 0.00000000 0.50000000 0.23494500 1.0
Si Si4 1 0.50000000 0.00000000 0.23494500 1.0
Si Si5 1 0.00000000 0.00000000 0.58482300 1.0
Si Si6 1 0.50000000 0.00000000 0.73494500 1.0
Si Si7 1 0.00000000 0.50000000 0.73494500 1.0
Ir Ir8 1 0.00000000 0.00000000 0.34615200 1.0
Ir Ir9 1 0.50000000 0.50000000 0.84615200 1.0
|
[
[
0.002184948583040126,
0.0025549626534193126,
0.005546531305652051
],
[
1.936073007847387,
2.2639407937282474,
-0.8308282015676517
],
[
0.4737432335605289,
2.845086405026148,
1.202605725219392
],
[
2.7371049197800583,
0.9095086372842431,
1.2026057251425302
],
[
1.1459459422977363,
1.3400082309187913,
2.9090044007788927
]
] |
[
[
3.9186257642802316,
0,
-1.5436667242798534
],
[
-0.6080976081588283,
3.871155535483809,
-1.5436667241261293
],
[
0,
0,
5.74558438
]
] |
[
64,
14,
14,
14,
77
] |
[
1,
1,
1
] | -0.810648
| 0
| 0
| 107
| 107
|
[
"Gd",
"Ir",
"Si"
] |
mp-1247182
|
mp-1247182
|
MgTiCrS4
|
# generated using pymatgen
data_MgTiCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19649601
_cell_length_b 7.29966823
_cell_length_c 7.29959694
_cell_angle_alpha 60.79275890
_cell_angle_beta 60.50251837
_cell_angle_gamma 60.50492609
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiCrS4
_chemical_formula_sum 'Mg2 Ti2 Cr2 S8'
_cell_volume 274.81923283
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.87415800 0.87566800 0.87561800 1
Mg Mg1 1 0.12584000 0.12435900 0.12440200 1
Ti Ti2 1 0.50004900 0.50001800 0.49994800 1
Ti Ti3 1 0.00002500 0.50003600 0.49996400 1
Cr Cr4 1 0.49993900 0.49997700 0.00002100 1
Cr Cr5 1 0.49999100 0.99998700 0.49988500 1
S S6 1 0.73404800 0.73913100 0.73921300 1
S S7 1 0.26346000 0.25551900 0.71753700 1
S S8 1 0.26348900 0.71749200 0.25550300 1
S S9 1 0.71219200 0.26090500 0.26088000 1
S S10 1 0.73655500 0.28246000 0.74448600 1
S S11 1 0.28776500 0.73912600 0.73914500 1
S S12 1 0.26593500 0.26080900 0.26088700 1
S S13 1 0.73655800 0.74450800 0.28251100 1
|
# generated using pymatgen
data_MgTiCrS4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.19649601
_cell_length_b 7.38692539
_cell_length_c 10.33933145
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgTiCrS4
_chemical_formula_sum 'Mg4 Ti4 Cr4 S16'
_cell_volume 549.63864406
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25000000 0.62565450 1.0
Mg Mg1 1 0.50000000 0.25000000 0.87434550 1.0
Mg Mg2 1 0.50000000 0.75000000 0.12565450 1.0
Mg Mg3 1 0.00000000 0.75000000 0.37434550 1.0
Ti Ti4 1 0.25000000 0.25000000 0.25000000 1.0
Ti Ti5 1 0.75000000 0.25000000 0.25000000 1.0
Ti Ti6 1 0.75000000 0.75000000 0.75000000 1.0
Ti Ti7 1 0.25000000 0.75000000 0.75000000 1.0
Cr Cr8 1 0.00000000 0.50000000 0.00000000 1.0
Cr Cr9 1 0.50000000 0.50000000 0.50000000 1.0
Cr Cr10 1 0.50000000 0.00000000 0.50000000 1.0
Cr Cr11 1 0.00000000 0.00000000 0.00000000 1.0
S S12 1 0.72341900 0.25000000 0.48918350 1.0
S S13 1 0.00000000 0.01896600 0.23653950 1.0
S S14 1 0.00000000 0.48103400 0.23653950 1.0
S S15 1 0.22341900 0.25000000 0.01081650 1.0
S S16 1 0.50000000 0.01896600 0.26346050 1.0
S S17 1 0.27658100 0.25000000 0.48918350 1.0
S S18 1 0.77658100 0.25000000 0.01081650 1.0
S S19 1 0.50000000 0.48103400 0.26346050 1.0
S S20 1 0.22341900 0.75000000 0.98918350 1.0
S S21 1 0.50000000 0.51896600 0.73653950 1.0
S S22 1 0.50000000 0.98103400 0.73653950 1.0
S S23 1 0.72341900 0.75000000 0.51081650 1.0
S S24 1 0.00000000 0.51896600 0.76346050 1.0
S S25 1 0.77658100 0.75000000 0.98918350 1.0
S S26 1 0.27658100 0.75000000 0.51081650 1.0
S S27 1 0.00000000 0.98103400 0.76346050 1.0
|
[
[
7.326716433022019,
5.263311310958543,
12.608338650060519
],
[
1.0511317755294758,
0.7474752204254277,
1.7969611774455607
],
[
4.189246801242846,
3.0054203135010855,
7.202390540271783
],
[
1.0573010040041064,
3.0055285047374873,
5.43076196905732
],
[
4.188471118266756,
3.00517387790706,
3.552589118695788
],
[
5.245886273729364,
6.010546106414189,
8.982624188686565
],
[
6.160456173128617,
4.442638708483236,
10.62981712852889
],
[
2.190427791940037,
1.5358286963378995,
7.081451445886958
],
[
3.1672834689469367,
4.312574810455866,
5.354448805072071
],
[
5.01252237320797,
1.5682019185189349,
5.357283341345584
],
[
5.210694308043225,
1.6977609241097653,
9.050520582157349
],
[
3.365077481541009,
4.442608655362013,
9.047921950816978
],
[
2.2171141505323737,
1.56762489859146,
3.7757036193522175
],
[
6.1875456899524055,
4.47495783504607,
7.324123639310975
]
] |
[
[
6.263667047377052,
0,
3.5434488766664543
],
[
2.1141366068201526,
6.010624244529368,
3.562018931287434
],
[
0,
0,
7.29959694
]
] |
[
12,
12,
22,
22,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.392764
| 0
| 0.059195
| 74
| 74
|
[
"Cr",
"Mg",
"S",
"Ti"
] |
mp-22585
|
mp-22585
|
GeRh2
|
# generated using pymatgen
data_GeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06254400
_cell_length_b 5.53218300
_cell_length_c 7.67231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh2
_chemical_formula_sum 'Ge4 Rh8'
_cell_volume 172.43314831
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.75000000 0.78688300 0.10413700 1
Ge Ge1 1 0.25000000 0.21311700 0.89586300 1
Ge Ge2 1 0.75000000 0.28688300 0.39586300 1
Ge Ge3 1 0.25000000 0.71311700 0.60413700 1
Rh Rh4 1 0.75000000 0.47068200 0.70490000 1
Rh Rh5 1 0.25000000 0.52931800 0.29510000 1
Rh Rh6 1 0.75000000 0.97068200 0.79510000 1
Rh Rh7 1 0.25000000 0.02931800 0.20490000 1
Rh Rh8 1 0.75000000 0.33720200 0.06956800 1
Rh Rh9 1 0.25000000 0.66279800 0.93043200 1
Rh Rh10 1 0.75000000 0.83720200 0.43043200 1
Rh Rh11 1 0.25000000 0.16279800 0.56956800 1
|
# generated using pymatgen
data_GeRh2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06254400
_cell_length_b 5.53218300
_cell_length_c 7.67231000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GeRh2
_chemical_formula_sum 'Ge4 Rh8'
_cell_volume 172.43314831
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 1 0.75000000 0.28688300 0.60413700 1.0
Ge Ge1 1 0.25000000 0.71311700 0.39586300 1.0
Ge Ge2 1 0.75000000 0.78688300 0.89586300 1.0
Ge Ge3 1 0.25000000 0.21311700 0.10413700 1.0
Rh Rh4 1 0.75000000 0.97068200 0.20490000 1.0
Rh Rh5 1 0.25000000 0.02931800 0.79510000 1.0
Rh Rh6 1 0.75000000 0.47068200 0.29510000 1.0
Rh Rh7 1 0.25000000 0.52931800 0.70490000 1.0
Rh Rh8 1 0.75000000 0.83720200 0.56956800 1.0
Rh Rh9 1 0.25000000 0.16279800 0.43043200 1.0
Rh Rh10 1 0.75000000 0.33720200 0.93043200 1.0
Rh Rh11 1 0.25000000 0.66279800 0.06956800 1.0
|
[
[
3.0469079999999997,
4.353180755589,
0.7989713464700005
],
[
1.015636,
1.179002244411,
6.87333865353
],
[
3.046908,
1.587089255589,
3.0371836535300005
],
[
1.0156359999999998,
3.945093744411,
4.635126346470001
],
[
3.046908,
2.603898958806,
5.408211319
],
[
1.0156359999999998,
2.928284041194,
2.264098681
],
[
3.0469079999999997,
5.369990458806,
6.100253681000001
],
[
1.015636,
0.162192541194,
1.572056319
],
[
3.046908,
1.865463171966,
0.5337472620800003
],
[
1.0156359999999998,
3.666719828034,
7.138562737920001
],
[
3.0469079999999997,
4.631554671966,
3.3024077379200003
],
[
1.015636,
0.900628328034,
4.36990226208
]
] |
[
[
4.062544,
0,
2.4875907529976423e-16
],
[
-3.387485101623701e-16,
5.532183,
3.387485101623701e-16
],
[
0,
0,
7.67231
]
] |
[
32,
32,
32,
32,
45,
45,
45,
45,
45,
45,
45,
45
] |
[
1,
1,
1
] | -0.45806
| 0
| 0
| 62
| 62
|
[
"Ge",
"Rh"
] |
mp-20860
|
mp-20860
|
Mn3SnC
|
# generated using pymatgen
data_Mn3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89346300
_cell_length_b 3.89346300
_cell_length_c 3.89346300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3SnC
_chemical_formula_sum 'Mn3 Sn1 C1'
_cell_volume 59.02121638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1
C C4 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Mn3SnC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.89346300
_cell_length_b 3.89346300
_cell_length_c 3.89346300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mn3SnC
_chemical_formula_sum 'Mn3 Sn1 C1'
_cell_volume 59.02121638
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.50000000 0.50000000 1.0
Mn Mn1 1 0.50000000 0.50000000 0.00000000 1.0
Mn Mn2 1 0.50000000 0.00000000 0.50000000 1.0
Sn Sn3 1 0.00000000 0.00000000 0.00000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
-1.1920292501371628e-16,
1.9467315,
1.9467315000000003
],
[
1.9467314999999998,
1.9467315,
2.3840585002743256e-16
],
[
1.9467315,
0,
1.9467315000000003
],
[
0,
0,
0
],
[
1.9467314999999998,
1.9467315,
1.9467315000000003
]
] |
[
[
3.893463,
0,
2.3840585002743256e-16
],
[
-2.3840585002743256e-16,
3.893463,
2.3840585002743256e-16
],
[
0,
0,
3.893463
]
] |
[
25,
25,
25,
50,
6
] |
[
1,
1,
1
] | -0.016618
| 0
| 0.054848
| 221
| 221
|
[
"Mn",
"Sn",
"C"
] |
mp-639675
|
mp-639675
|
EuCu
|
# generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62690100
_cell_length_b 3.62690100
_cell_length_c 3.62690100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu
_chemical_formula_sum 'Eu1 Cu1'
_cell_volume 47.70974592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_EuCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.62690100
_cell_length_b 3.62690100
_cell_length_c 3.62690100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural EuCu
_chemical_formula_sum 'Eu1 Cu1'
_cell_volume 47.70974592
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Eu Eu0 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
|
[
[
1.8134504999999999,
1.8134505,
1.8134505000000003
],
[
0,
0,
0
]
] |
[
[
3.626901,
0,
2.2208363502371675e-16
],
[
-2.2208363502371675e-16,
3.626901,
2.2208363502371675e-16
],
[
0,
0,
3.626901
]
] |
[
63,
29
] |
[
1,
1,
1
] | -0.062467
| 0
| 0.071705
| 221
| 221
|
[
"Cu",
"Eu"
] |
mp-1183824
|
mp-1183824
|
Ce3Th
|
# generated using pymatgen
data_Ce3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.85898803
_cell_length_b 5.85898803
_cell_length_c 5.85898803
_cell_angle_alpha 131.22039985
_cell_angle_beta 131.22039985
_cell_angle_gamma 71.46314308
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th
_chemical_formula_sum 'Ce3 Th1'
_cell_volume 111.36153573
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 0.25000000 0.50000000 1
Ce Ce1 1 0.25000000 0.75000000 0.50000000 1
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1
Th Th3 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Ce3Th
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.83884800
_cell_length_b 4.83884800
_cell_length_c 9.51220600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce3Th
_chemical_formula_sum 'Ce6 Th2'
_cell_volume 222.72307155
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00000000 0.75000000 1.0
Ce Ce1 1 0.00000000 0.50000000 0.75000000 1.0
Ce Ce2 1 0.50000000 0.50000000 0.00000000 1.0
Ce Ce3 1 0.00000000 0.50000000 0.25000000 1.0
Ce Ce4 1 0.50000000 0.00000000 0.25000000 1.0
Ce Ce5 1 0.00000000 0.00000000 0.50000000 1.0
Th Th6 1 0.00000000 0.00000000 0.00000000 1.0
Th Th7 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
3.078766955226535,
1.0782215850796883,
0.9313289861424057
],
[
0.4222696669890338,
3.2346647552390646,
0.9313289859717993
],
[
1.7505183111077844,
2.1564431701593767,
-1.9981650289428976
],
[
0,
0,
0
]
] |
[
[
4.407015599345286,
0,
-1.998165028772291
],
[
-0.9059789771297169,
4.3128863403187525,
-1.998165029113504
],
[
0,
0,
5.85898803
]
] |
[
58,
58,
58,
90
] |
[
1,
1,
1
] | 0.003974
| 0
| 0.007273
| 139
| 139
|
[
"Ce",
"Th"
] |
mp-1190391
|
mp-1190391
|
Zr5InPb3
|
# generated using pymatgen
data_Zr5InPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98278028
_cell_length_b 8.98278028
_cell_length_c 6.02923600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000206
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5InPb3
_chemical_formula_sum 'Zr10 In2 Pb6'
_cell_volume 421.32231336
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72086100 0.72086100 0.75000000 1
Zr Zr5 1 0.27913900 0.00000000 0.75000000 1
Zr Zr6 1 0.00000000 0.27913900 0.75000000 1
Zr Zr7 1 0.27913900 0.27913900 0.25000000 1
Zr Zr8 1 0.72086100 0.00000000 0.25000000 1
Zr Zr9 1 0.00000000 0.72086100 0.25000000 1
In In10 1 0.00000000 0.00000000 0.00000000 1
In In11 1 0.00000000 0.00000000 0.50000000 1
Pb Pb12 1 0.38273800 0.38273800 0.75000000 1
Pb Pb13 1 0.61726200 0.00000000 0.75000000 1
Pb Pb14 1 0.00000000 0.61726200 0.75000000 1
Pb Pb15 1 0.61726200 0.61726200 0.25000000 1
Pb Pb16 1 0.38273800 0.00000000 0.25000000 1
Pb Pb17 1 0.00000000 0.38273800 0.25000000 1
|
# generated using pymatgen
data_Zr5InPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98278028
_cell_length_b 8.98278028
_cell_length_c 6.02923600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr5InPb3
_chemical_formula_sum 'Zr10 In2 Pb6'
_cell_volume 421.32232212
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.72086100 0.72086100 0.75000000 1.0
Zr Zr5 1 0.27913900 0.00000000 0.75000000 1.0
Zr Zr6 1 0.00000000 0.27913900 0.75000000 1.0
Zr Zr7 1 0.27913900 0.27913900 0.25000000 1.0
Zr Zr8 1 0.72086100 0.00000000 0.25000000 1.0
Zr Zr9 1 0.00000000 0.72086100 0.25000000 1.0
In In10 1 0.00000000 0.00000000 0.00000000 1.0
In In11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.38273800 0.38273800 0.75000000 1.0
Pb Pb13 1 0.61726200 0.00000000 0.75000000 1.0
Pb Pb14 1 0.00000000 0.61726200 0.75000000 1.0
Pb Pb15 1 0.61726200 0.61726200 0.25000000 1.0
Pb Pb16 1 0.38273800 0.00000000 0.25000000 1.0
Pb Pb17 1 0.00000000 0.38273800 0.25000000 1.0
|
[
[
6.029236000000001,
2.5931052525371414,
4.491390233231944
],
[
6.029236000000002,
5.186210505074283,
1.8646388603658227e-7
],
[
3.014618000000002,
5.186210505074283,
1.8646388603658227e-7
],
[
3.014618000000001,
2.5931052525371414,
4.491390233231944
],
[
1.507309000000001,
2.1715104212638954,
7.729058205784554
],
[
1.507309000000003,
5.6078053363475275,
3.237668189332356
],
[
1.5073090000000007,
2.153160376564164e-16,
2.5074443045789203
],
[
4.521927000000002,
5.6078053363475275,
5.745112493911276
],
[
4.521927000000001,
2.1715104212638954,
1.2537222303634747
],
[
4.521927,
3.4759228912272117e-16,
6.47533597542108
],
[
0,
0,
0
],
[
3.014618,
0,
1.845921142175998e-16
],
[
1.5073090000000018,
4.801876003174742,
-2.7723642879510724
],
[
1.5073090000000011,
2.977439754436681,
1.7190257864535428
],
[
1.507309,
3.196485593138201e-16,
5.54472892119336
],
[
4.521927000000001,
2.977439754436681,
7.263754707646903
],
[
4.521927000000002,
4.801876003174742,
2.7723646332422875
],
[
4.521927,
2.734038071708011e-17,
3.4380513588066406
]
] |
[
[
6.029236,
0,
3.691842284351996e-16
],
[
2.978364480866028e-15,
7.779315757611423,
-4.49138986030417
],
[
0,
0,
8.98278028
]
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
49,
49,
82,
82,
82,
82,
82,
82
] |
[
1,
1,
1
] | -0.286235
| 0
| 0
| 193
| 193
|
[
"In",
"Pb",
"Zr"
] |
mp-1105082
|
mp-1105082
|
Tb(CrGe)6
|
# generated using pymatgen
data_Tb(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11591804
_cell_length_b 5.11658498
_cell_length_c 8.32722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99568774
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CrGe)6
_chemical_formula_sum 'Tb1 Cr6 Ge6'
_cell_volume 188.77901991
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.99998000 0.00000000 0.00000000 1
Cr Cr1 1 0.49998800 0.00000000 0.25050300 1
Cr Cr2 1 0.49998900 0.50000100 0.25045000 1
Cr Cr3 1 0.99998800 0.49999900 0.25045000 1
Cr Cr4 1 0.49998800 0.00000000 0.74949700 1
Cr Cr5 1 0.49998900 0.50000100 0.74955000 1
Cr Cr6 1 0.99998800 0.49999900 0.74955000 1
Ge Ge7 1 0.33324400 0.66652200 0.00000000 1
Ge Ge8 1 0.66672200 0.33347800 0.00000000 1
Ge Ge9 1 0.33325700 0.66655600 0.50000000 1
Ge Ge10 1 0.66670100 0.33344400 0.50000000 1
Ge Ge11 1 0.99998400 0.00000000 0.34612600 1
Ge Ge12 1 0.99998400 0.00000000 0.65387400 1
|
# generated using pymatgen
data_Tb(CrGe)6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.11625151
_cell_length_b 5.11625151
_cell_length_c 8.32722800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb(CrGe)6
_chemical_formula_sum 'Tb1 Cr6 Ge6'
_cell_volume 188.77081862
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tb Tb0 1 0.00000000 0.00000000 0.00000000 1.0
Cr Cr1 1 0.50000000 0.00000000 0.25050300 1.0
Cr Cr2 1 0.50000000 0.50000000 0.25050300 1.0
Cr Cr3 1 0.00000000 0.50000000 0.25050300 1.0
Cr Cr4 1 0.50000000 0.00000000 0.74949700 1.0
Cr Cr5 1 0.50000000 0.50000000 0.74949700 1.0
Cr Cr6 1 0.00000000 0.50000000 0.74949700 1.0
Ge Ge7 1 0.33333333 0.66666667 0.00000000 1.0
Ge Ge8 1 0.66666667 0.33333333 0.00000000 1.0
Ge Ge9 1 0.33333333 0.66666667 0.50000000 1.0
Ge Ge10 1 0.66666667 0.33333333 0.50000000 1.0
Ge Ge11 1 0.00000000 0.00000000 0.34612600 1.0
Ge Ge12 1 0.00000000 0.00000000 0.65387400 1.0
|
[
[
5.1158157216392,
0,
3.132533674266577e-16
],
[
2.55789762898352,
0,
2.085995595684
],
[
1.2789206945250242,
2.215646984217717,
2.0855542526
],
[
3.8368797145249536,
2.215638121647505,
2.0855542526000006
],
[
2.55789762898352,
0,
6.2412324043159995
],
[
1.2789206945250242,
2.215646984217717,
6.241673747400001
],
[
3.8368797145249536,
2.215638121647505,
6.241673747400001
],
[
-0.00008694716850192329,
2.9535490113314995,
3.132135494885442e-16
],
[
2.5575889803218264,
1.4777360945337226,
3.133185695197063e-16
],
[
-0.00010741083946650711,
2.9536996750250992,
4.163614
],
[
2.557675950927311,
1.4775854308401233,
4.163614
],
[
5.11583618531136,
0,
2.882270118728
],
[
5.11583618531136,
0,
5.444957881272
]
] |
[
[
5.11591804,
0,
3.132596326193101e-16
],
[
-2.5579589848351025,
4.431285105865222,
3.1330047091612113e-16
],
[
0,
0,
8.327228
]
] |
[
65,
24,
24,
24,
24,
24,
24,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.190978
| 0
| 0.026395
| 191
| 191
|
[
"Cr",
"Ge",
"Tb"
] |
mp-1218236
|
mp-1218236
|
SrIn3Au
|
# generated using pymatgen
data_SrIn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.26003660
_cell_length_b 7.26003660
_cell_length_c 7.26003660
_cell_angle_alpha 143.21271770
_cell_angle_beta 143.21271770
_cell_angle_gamma 53.00619793
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn3Au
_chemical_formula_sum 'Sr1 In3 Au1'
_cell_volume 136.38763285
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.99868600 0.99868600 0.00000000 1
In In1 1 0.23123100 0.73123100 0.50000000 1
In In2 1 0.73123100 0.23123100 0.50000000 1
In In3 1 0.38539600 0.38539600 0.00000000 1
Au Au4 1 0.59522600 0.59522600 0.00000000 1
|
# generated using pymatgen
data_SrIn3Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.58171800
_cell_length_b 4.58171800
_cell_length_c 12.99416200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrIn3Au
_chemical_formula_sum 'Sr2 In6 Au2'
_cell_volume 272.77526564
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.49868600 1.0
Sr Sr1 1 0.00000000 0.00000000 0.99868600 1.0
In In2 1 0.00000000 0.50000000 0.23123100 1.0
In In3 1 0.50000000 0.00000000 0.23123100 1.0
In In4 1 0.00000000 0.00000000 0.38539600 1.0
In In5 1 0.50000000 0.00000000 0.73123100 1.0
In In6 1 0.00000000 0.50000000 0.73123100 1.0
In In7 1 0.50000000 0.50000000 0.88539600 1.0
Au Au8 1 0.50000000 0.50000000 0.09522600 1.0
Au Au9 1 0.00000000 0.00000000 0.59522600 1.0
|
[
[
3.861808739552762,
4.315302947388409,
4.353291869618309
],
[
0.6537683292727541,
3.159635049977444,
1.9660285784867069
],
[
3.0679661929769115,
0.9991446919527948,
1.9660285782354014
],
[
1.490283873999111,
1.6652886840425352,
4.4816191864880635
],
[
2.301673367614077,
2.571960067691159,
-0.3383865001117191
]
] |
[
[
4.347642780100684,
0,
-1.4457323696831854
],
[
-0.480752947307632,
4.320980716049299,
-1.445732369180574
],
[
0,
0,
7.2600366
]
] |
[
38,
49,
49,
49,
79
] |
[
1,
1,
1
] | -0.419197
| 0
| 0
| 107
| 107
|
[
"Au",
"In",
"Sr"
] |
mvc-15159
|
mvc-15159
|
MgCoO2
|
# generated using pymatgen
data_MgCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01138200
_cell_length_b 7.39423500
_cell_length_c 7.40976244
_cell_angle_alpha 71.05451135
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoO2
_chemical_formula_sum 'Mg4 Co4 O8'
_cell_volume 156.05421428
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 1 0.75000000 0.68859000 0.93643300 1
Mg Mg1 1 0.25000000 0.31141000 0.06356700 1
Mg Mg2 1 0.25000000 0.56110000 0.31229400 1
Mg Mg3 1 0.75000000 0.43890000 0.68770600 1
Co Co4 1 0.25000000 0.06465600 0.81254900 1
Co Co5 1 0.25000000 0.81159000 0.56163400 1
Co Co6 1 0.75000000 0.18841000 0.43836600 1
Co Co7 1 0.75000000 0.93534400 0.18745100 1
O O8 1 0.25000000 0.06373400 0.30806900 1
O O9 1 0.25000000 0.31796200 0.56078400 1
O O10 1 0.75000000 0.68203800 0.43921600 1
O O11 1 0.75000000 0.93626600 0.69193100 1
O O12 1 0.75000000 0.19318700 0.93406100 1
O O13 1 0.25000000 0.56082500 0.81602400 1
O O14 1 0.25000000 0.80681300 0.06593900 1
O O15 1 0.75000000 0.43917500 0.18397600 1
|
# generated using pymatgen
data_MgCoO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39423500
_cell_length_b 3.01138200
_cell_length_c 7.40976244
_cell_angle_alpha 90.00000000
_cell_angle_beta 108.94548865
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgCoO2
_chemical_formula_sum 'Mg4 Co4 O8'
_cell_volume 156.05421436
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.31141000 0.25000000 0.93643300 1.0
Mg Mg1 1 0.68859000 0.75000000 0.06356700 1.0
Mg Mg2 1 0.43890000 0.75000000 0.31229400 1.0
Mg Mg3 1 0.56110000 0.25000000 0.68770600 1.0
Co Co4 1 0.93534400 0.75000000 0.81254900 1.0
Co Co5 1 0.18841000 0.75000000 0.56163400 1.0
Co Co6 1 0.81159000 0.25000000 0.43836600 1.0
Co Co7 1 0.06465600 0.25000000 0.18745100 1.0
O O8 1 0.93626600 0.75000000 0.30806900 1.0
O O9 1 0.68203800 0.75000000 0.56078400 1.0
O O10 1 0.31796200 0.25000000 0.43921600 1.0
O O11 1 0.06373400 0.25000000 0.69193100 1.0
O O12 1 0.80681300 0.25000000 0.93406100 1.0
O O13 1 0.43917500 0.75000000 0.81602400 1.0
O O14 1 0.19318700 0.75000000 0.06593900 1.0
O O15 1 0.56082500 0.25000000 0.18397600 1.0
|
[
[
0.7528454999999998,
2.1778999324453467,
6.191151952945273
],
[
2.2585364999999995,
4.815773785307285,
-1.1820642441075548
],
[
2.2585365,
3.06952339472163,
1.2603682119302348
],
[
0.7528454999999994,
3.924150323031001,
3.748719496907485
],
[
2.2585364999999995,
6.541490749857617,
3.775338355115308
],
[
2.2585365,
1.3176780651617723,
3.709263392128674
],
[
0.7528454999999996,
5.675995652590859,
1.2998243167090444
],
[
0.7528455,
0.4521829678950137,
1.2337493537224111
],
[
2.2585364999999995,
6.547938917025386,
0.03504797728197624
],
[
2.2585364999999995,
4.769951235108569,
2.5179248278604995
],
[
0.7528454999999998,
2.223722482644062,
2.4911628809772184
],
[
0.7528455,
0.4457348007272459,
4.9740397315557425
],
[
0.7528454999999996,
5.642586873241154,
4.984274532595607
],
[
2.2585365,
3.071446654994012,
4.992227660280364
],
[
2.2585365,
1.3510868445114776,
0.024813176242112517
],
[
0.7528454999999994,
3.92222706275862,
0.01686004855735389
]
] |
[
[
3.011382,
0,
1.8439396636549772e-16
],
[
-4.282390066363365e-16,
6.993673717752632,
-2.4006747311622805
],
[
0,
0,
7.40976244
]
] |
[
12,
12,
12,
12,
27,
27,
27,
27,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.124953
| 1.6075
| 0.043921
| 11
| 11
|
[
"Co",
"Mg",
"O"
] |
mp-19100
|
mp-19100
|
Sr2CaMoO6
|
# generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81094700
_cell_length_b 6.13299000
_cell_length_c 8.33586300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaMoO6
_chemical_formula_sum 'Sr4 Ca2 Mo2 O12'
_cell_volume 297.07748549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.80315400 0.76849100 1
Sr Sr1 1 0.00000000 0.19684600 0.26849100 1
Sr Sr2 1 0.50000000 0.80315400 0.23150900 1
Sr Sr3 1 0.00000000 0.19684600 0.73150900 1
Ca Ca4 1 0.00000000 0.72166400 0.50000000 1
Ca Ca5 1 0.50000000 0.27833600 0.00000000 1
Mo Mo6 1 0.50000000 0.23532900 0.50000000 1
Mo Mo7 1 0.00000000 0.76467100 0.00000000 1
O O8 1 0.50000000 0.21776300 0.73243900 1
O O9 1 0.50000000 0.21776300 0.26756100 1
O O10 1 0.00000000 0.78223700 0.76756100 1
O O11 1 0.00000000 0.78223700 0.23243900 1
O O12 1 0.74694900 0.43754300 0.50000000 1
O O13 1 0.25305100 0.43754300 0.50000000 1
O O14 1 0.73150200 0.99367700 0.50000000 1
O O15 1 0.26849800 0.99367700 0.50000000 1
O O16 1 0.24694900 0.56245700 0.00000000 1
O O17 1 0.75305100 0.56245700 0.00000000 1
O O18 1 0.76849800 0.00632300 0.00000000 1
O O19 1 0.23150200 0.00632300 0.00000000 1
|
# generated using pymatgen
data_Sr2CaMoO6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81094700
_cell_length_b 6.13299000
_cell_length_c 8.33586300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr2CaMoO6
_chemical_formula_sum 'Sr4 Ca2 Mo2 O12'
_cell_volume 297.07748549
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.19684600 0.76849100 1.0
Sr Sr1 1 0.00000000 0.80315400 0.26849100 1.0
Sr Sr2 1 0.50000000 0.19684600 0.23150900 1.0
Sr Sr3 1 0.00000000 0.80315400 0.73150900 1.0
Ca Ca4 1 0.00000000 0.27833600 0.50000000 1.0
Ca Ca5 1 0.50000000 0.72166400 0.00000000 1.0
Mo Mo6 1 0.50000000 0.76467100 0.50000000 1.0
Mo Mo7 1 0.00000000 0.23532900 0.00000000 1.0
O O8 1 0.50000000 0.78223700 0.73243900 1.0
O O9 1 0.50000000 0.78223700 0.26756100 1.0
O O10 1 0.00000000 0.21776300 0.76756100 1.0
O O11 1 0.00000000 0.21776300 0.23243900 1.0
O O12 1 0.74694900 0.56245700 0.50000000 1.0
O O13 1 0.25305100 0.56245700 0.50000000 1.0
O O14 1 0.73150200 0.00632300 0.50000000 1.0
O O15 1 0.26849800 0.00632300 0.50000000 1.0
O O16 1 0.24694900 0.43754300 0.00000000 1.0
O O17 1 0.75305100 0.43754300 0.00000000 1.0
O O18 1 0.76849800 0.99367700 0.00000000 1.0
O O19 1 0.23150200 0.99367700 0.00000000 1.0
|
[
[
2.9054734999999994,
4.92573545046,
6.406035692733001
],
[
-7.392302099251204e-17,
1.20725454954,
2.2381041927329997
],
[
2.9054734999999994,
4.92573545046,
1.9298273072670005
],
[
-7.392302099251204e-17,
1.20725454954,
6.097758807267
],
[
-2.71011770732147e-16,
4.42595809536,
4.1679315
],
[
2.9054735,
1.70703190464,
2.8243449899211213e-16
],
[
2.9054735,
1.4432704037100001,
4.1679315
],
[
-2.871625046247583e-16,
4.68971959629,
2.871625046247583e-16
],
[
2.9054735,
1.3355383013700002,
6.1055111598569995
],
[
2.9054735,
1.3355383013700002,
2.2303518401430003
],
[
-2.937591933395631e-16,
4.79745169863,
6.398283340143
],
[
-2.937591933395631e-16,
4.79745169863,
1.9375796598570003
],
[
4.340481050703,
2.68344684357,
4.1679315
],
[
1.4704659492969998,
2.68344684357,
4.1679315
],
[
4.2507193523939995,
6.09421110423,
4.167931500000001
],
[
1.5602276476059995,
6.09421110423,
4.167931500000001
],
[
1.4350075507029998,
3.4495431564300003,
2.9909246943816843e-16
],
[
4.375939449297,
3.4495431564300003,
4.79172611244343e-16
],
[
4.465701147606,
0.03877889577,
2.7581985334717744e-16
],
[
1.345245852394,
0.03877889577,
8.474707388898821e-17
]
] |
[
[
5.810947,
0,
3.558178821782457e-16
],
[
-3.755373286351363e-16,
6.13299,
3.755373286351363e-16
],
[
0,
0,
8.335863
]
] |
[
38,
38,
38,
38,
20,
20,
42,
42,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.855156
| 2.2556
| 0.064925
| 59
| 59
|
[
"Ca",
"Mo",
"O",
"Sr"
] |
mp-19043
|
mp-19043
|
LiV(SiO3)2
|
# generated using pymatgen
data_LiV(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.62470558
_cell_length_b 6.62470558
_cell_length_c 5.36607803
_cell_angle_alpha 74.41922341
_cell_angle_beta 74.41922341
_cell_angle_gamma 83.73454912
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(SiO3)2
_chemical_formula_sum 'Li2 V2 Si4 O12'
_cell_volume 218.33594957
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.74362800 0.25637200 0.75000000 1
Li Li1 1 0.25637200 0.74362800 0.25000000 1
V V2 1 0.09785900 0.90214100 0.75000000 1
V V3 1 0.90214100 0.09785900 0.25000000 1
Si Si4 1 0.20840500 0.38713900 0.73081900 1
Si Si5 1 0.79159500 0.61286100 0.26918100 1
Si Si6 1 0.38713900 0.20840500 0.23081900 1
Si Si7 1 0.61286100 0.79159500 0.76918100 1
O O8 1 0.20269300 0.03200900 0.35088700 1
O O9 1 0.64115500 0.64968500 0.06606700 1
O O10 1 0.35031500 0.35884500 0.43393300 1
O O11 1 0.35884500 0.35031500 0.93393300 1
O O12 1 0.64968500 0.64115500 0.56606700 1
O O13 1 0.88486200 0.37427300 0.33313000 1
O O14 1 0.79730700 0.96799100 0.64911300 1
O O15 1 0.03200900 0.20269300 0.85088700 1
O O16 1 0.62572700 0.11513800 0.16687000 1
O O17 1 0.11513800 0.62572700 0.66687000 1
O O18 1 0.37427300 0.88486200 0.83313000 1
O O19 1 0.96799100 0.79730700 0.14911300 1
|
# generated using pymatgen
data_LiV(SiO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.86674200
_cell_length_b 8.84275400
_cell_length_c 5.36607803
_cell_angle_alpha 90.00000000
_cell_angle_beta 111.14203143
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiV(SiO3)2
_chemical_formula_sum 'Li4 V4 Si8 O24'
_cell_volume 436.67189916
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.25637200 0.25000000 1.0
Li Li1 1 0.00000000 0.74362800 0.75000000 1.0
Li Li2 1 0.50000000 0.75637200 0.25000000 1.0
Li Li3 1 0.50000000 0.24362800 0.75000000 1.0
V V4 1 0.00000000 0.90214100 0.25000000 1.0
V V5 1 0.00000000 0.09785900 0.75000000 1.0
V V6 1 0.50000000 0.40214100 0.25000000 1.0
V V7 1 0.50000000 0.59785900 0.75000000 1.0
Si Si8 1 0.79777200 0.58936700 0.26918100 1.0
Si Si9 1 0.20222800 0.41063300 0.73081900 1.0
Si Si10 1 0.79777200 0.41063300 0.76918100 1.0
Si Si11 1 0.20222800 0.58936700 0.23081900 1.0
Si Si12 1 0.29777200 0.08936700 0.26918100 1.0
Si Si13 1 0.70222800 0.91063300 0.73081900 1.0
Si Si14 1 0.29777200 0.91063300 0.76918100 1.0
Si Si15 1 0.70222800 0.08936700 0.23081900 1.0
O O16 1 0.61735100 0.41465800 0.64911300 1.0
O O17 1 0.14542000 0.50426500 0.93393300 1.0
O O18 1 0.85458000 0.50426500 0.56606700 1.0
O O19 1 0.85458000 0.49573500 0.06606700 1.0
O O20 1 0.14542000 0.49573500 0.43393300 1.0
O O21 1 0.12956750 0.24470550 0.66687000 1.0
O O22 1 0.38264900 0.58534200 0.35088700 1.0
O O23 1 0.61735100 0.58534200 0.14911300 1.0
O O24 1 0.87043250 0.24470550 0.83313000 1.0
O O25 1 0.87043250 0.75529450 0.33313000 1.0
O O26 1 0.12956750 0.75529450 0.16687000 1.0
O O27 1 0.38264900 0.41465800 0.85088700 1.0
O O28 1 0.11735100 0.91465800 0.64911300 1.0
O O29 1 0.64542000 0.00426500 0.93393300 1.0
O O30 1 0.35458000 0.00426500 0.56606700 1.0
O O31 1 0.35458000 0.99573500 0.06606700 1.0
O O32 1 0.64542000 0.99573500 0.43393300 1.0
O O33 1 0.62956750 0.74470550 0.66687000 1.0
O O34 1 0.88264900 0.08534200 0.35088700 1.0
O O35 1 0.11735100 0.08534200 0.14911300 1.0
O O36 1 0.37043250 0.74470550 0.83313000 1.0
O O37 1 0.37043250 0.25529450 0.33313000 1.0
O O38 1 0.62956750 0.25529450 0.16687000 1.0
O O39 1 0.88264900 0.91465800 0.85088700 1.0
|
[
[
2.5159776452877507,
4.7415154014888845,
2.596349915253785
],
[
4.298566939675054,
1.6346772667388916,
6.19265308855961
],
[
1.4532645141482816,
0.623967838320102,
6.407496934090604
],
[
5.361280070814523,
5.752224829907674,
2.3815060697227897
],
[
2.3999247147952163,
3.907719814842743,
6.075147670381517
],
[
4.414619870167588,
2.468472853385033,
2.7138553334318765
],
[
5.2785039346939255,
5.0473622352057665,
5.740965169901308
],
[
1.5360406502688784,
1.3288304330220093,
3.0480378339120864
],
[
4.948172727076416,
6.172097117110473,
6.917342318250444
],
[
5.4038940548241525,
2.2336759345702144,
3.97660313506239
],
[
3.9810577693605214,
4.088127810197579,
5.583396829247488
],
[
1.4106505301386516,
4.142516733657563,
4.812399868751002
],
[
2.833486815602283,
2.288064858030196,
3.2056061745659066
],
[
4.476708154315216,
3.989755909712161,
2.1763145271563733
],
[
1.866371857886387,
0.2040955511173033,
1.8716606855629496
],
[
2.0828410317657142,
5.083783047726683,
7.204015982751168
],
[
5.762534566341711,
5.642050596793366,
4.31999109866474
],
[
2.337836430647588,
2.386436758515614,
6.612688476657021
],
[
1.0520100186210937,
0.7341420714344101,
4.469011905148654
],
[
4.73170355319709,
1.2924096205010926,
1.5849870210622263
]
] |
[
[
5.168889356638945,
0,
1.4413105990289916
],
[
1.645655228323859,
6.376192668227776,
0.7229868247844027
],
[
0,
0,
6.62470558
]
] |
[
3,
3,
23,
23,
14,
14,
14,
14,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.966782
| 2.0567
| 0.007665
| 15
| 15
|
[
"Li",
"O",
"Si",
"V"
] |
mp-10348
|
mp-10348
|
LaSc3(BO3)4
|
# generated using pymatgen
data_LaSc3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.31632776
_cell_length_b 6.31632776
_cell_length_c 6.31632834
_cell_angle_alpha 103.21937806
_cell_angle_beta 103.21937806
_cell_angle_gamma 103.21937412
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSc3(BO3)4
_chemical_formula_sum 'La1 Sc3 B4 O12'
_cell_volume 228.08076223
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
La La0 1 0.50000000 0.50000000 0.50000000 1
Sc Sc1 1 0.50000000 0.04814000 0.95186000 1
Sc Sc2 1 0.95186000 0.50000000 0.04814000 1
Sc Sc3 1 0.04814000 0.95186000 0.50000000 1
B B4 1 0.00000000 0.00000000 0.00000000 1
B B5 1 0.00000000 0.45008000 0.54992000 1
B B6 1 0.54992000 0.00000000 0.45008000 1
B B7 1 0.45008000 0.54992000 0.00000000 1
O O8 1 0.00000000 0.85964900 0.14035100 1
O O9 1 0.59032900 0.40967100 0.00000000 1
O O10 1 0.40967100 0.00000000 0.59032900 1
O O11 1 0.00000000 0.59032900 0.40967100 1
O O12 1 0.29790400 0.52981800 0.12567300 1
O O13 1 0.52981800 0.12567300 0.29790400 1
O O14 1 0.12567300 0.29790400 0.52981800 1
O O15 1 0.47018200 0.70209600 0.87432700 1
O O16 1 0.70209600 0.87432700 0.47018200 1
O O17 1 0.87432700 0.47018200 0.70209600 1
O O18 1 0.85964900 0.14035100 0.00000000 1
O O19 1 0.14035100 0.00000000 0.85964900 1
|
# generated using pymatgen
data_LaSc3(BO3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.90145636
_cell_length_b 9.90145636
_cell_length_c 8.05899920
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaSc3(BO3)4
_chemical_formula_sum 'La3 Sc9 B12 O36'
_cell_volume 684.24226966
_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 0.00000000 0.00000000 0.50000000 1.0
La La1 1 0.66666667 0.33333333 0.83333333 1.0
La La2 1 0.33333333 0.66666667 0.16666667 1.0
Sc Sc3 1 0.00000000 0.54814000 0.50000000 1.0
Sc Sc4 1 0.45186000 0.45186000 0.50000000 1.0
Sc Sc5 1 0.54814000 0.00000000 0.50000000 1.0
Sc Sc6 1 0.66666667 0.88147333 0.83333333 1.0
Sc Sc7 1 0.11852667 0.78519333 0.83333333 1.0
Sc Sc8 1 0.21480667 0.33333333 0.83333333 1.0
Sc Sc9 1 0.33333333 0.21480667 0.16666667 1.0
Sc Sc10 1 0.78519333 0.11852667 0.16666667 1.0
Sc Sc11 1 0.88147333 0.66666667 0.16666667 1.0
B B12 1 0.00000000 0.00000000 0.00000000 1.0
B B13 1 0.66666667 0.78341333 0.33333333 1.0
B B14 1 0.21658667 0.88325333 0.33333333 1.0
B B15 1 0.11674667 0.33333333 0.33333333 1.0
B B16 1 0.66666667 0.33333333 0.33333333 1.0
B B17 1 0.33333333 0.11674667 0.66666667 1.0
B B18 1 0.88325333 0.21658667 0.66666667 1.0
B B19 1 0.78341333 0.66666667 0.66666667 1.0
B B20 1 0.33333333 0.66666667 0.66666667 1.0
B B21 1 0.00000000 0.45008000 0.00000000 1.0
B B22 1 0.54992000 0.54992000 0.00000000 1.0
B B23 1 0.45008000 0.00000000 0.00000000 1.0
O O24 1 0.66666667 0.19298233 0.33333333 1.0
O O25 1 0.25699567 0.33333333 0.33333333 1.0
O O26 1 0.07633767 0.74300433 0.33333333 1.0
O O27 1 0.66666667 0.92366233 0.33333333 1.0
O O28 1 0.98010567 0.19212533 0.31779833 1.0
O O29 1 0.21201967 0.01989433 0.31779833 1.0
O O30 1 0.80787467 0.78798033 0.31779833 1.0
O O31 1 0.78798033 0.80787467 0.68220167 1.0
O O32 1 0.01989433 0.21201967 0.68220167 1.0
O O33 1 0.19212533 0.98010567 0.68220167 1.0
O O34 1 0.52631567 0.33333333 0.33333333 1.0
O O35 1 0.80701767 0.47368433 0.33333333 1.0
O O36 1 0.33333333 0.52631567 0.66666667 1.0
O O37 1 0.92366233 0.66666667 0.66666667 1.0
O O38 1 0.74300433 0.07633767 0.66666667 1.0
O O39 1 0.33333333 0.25699567 0.66666667 1.0
O O40 1 0.64677233 0.52545867 0.65113167 1.0
O O41 1 0.87868633 0.35322767 0.65113167 1.0
O O42 1 0.47454133 0.12131367 0.65113167 1.0
O O43 1 0.45464700 0.14120800 0.01553500 1.0
O O44 1 0.68656100 0.54535300 0.01553500 1.0
O O45 1 0.85879200 0.31343900 0.01553500 1.0
O O46 1 0.19298233 0.66666667 0.66666667 1.0
O O47 1 0.47368433 0.80701767 0.66666667 1.0
O O48 1 0.00000000 0.85964900 0.00000000 1.0
O O49 1 0.59032900 0.00000000 0.00000000 1.0
O O50 1 0.40967100 0.40967100 0.00000000 1.0
O O51 1 0.00000000 0.59032900 0.00000000 1.0
O O52 1 0.31343900 0.85879200 0.98446500 1.0
O O53 1 0.54535300 0.68656100 0.98446500 1.0
O O54 1 0.14120800 0.45464700 0.98446500 1.0
O O55 1 0.12131367 0.47454133 0.34886833 1.0
O O56 1 0.35322767 0.87868633 0.34886833 1.0
O O57 1 0.52545867 0.64677233 0.34886833 1.0
O O58 1 0.85964900 0.00000000 0.00000000 1.0
O O59 1 0.14035100 0.14035100 0.00000000 1.0
|
[
[
2.162959846399157,
2.936247278414512,
1.7137455035224218
],
[
4.941426781139324,
2.936247278414512,
-1.7930256388245371
],
[
2.9867167087514774,
0.28270188796574836,
5.22051664586938
],
[
-1.4392639506933291,
5.589792668863275,
1.7137455035224218
],
[
0,
0,
0
],
[
1.5583978984641083,
5.872494556829024,
0.6041196797202723
],
[
-0.8205118589995405,
2.6430923501376076,
2.8233713273245713
],
[
1.7649980618843586,
3.2294022066914168,
-1.444418666477578
],
[
-0.9600235683499384,
5.872494556829024,
3.782681070416287
],
[
2.883061810209999,
2.4057907175907034,
-1.4444186664775782
],
[
-1.0761907776647253,
3.4667038392383205,
1.734934320413098
],
[
0.6960130688036532,
5.872494556829024,
1.6925566866317454
],
[
1.6111820968439035,
4.123054938371431,
3.8292761830261774
],
[
4.519039106351585,
2.761141235718984,
2.4926349653535382
],
[
2.7232276696840056,
5.13448054838865,
0.6928090840932969
],
[
0.8659213040079955,
3.1113533211100393,
-0.40178517598133345
],
[
0.22966806260212358,
1.7494396184575927,
2.7346819229515473
],
[
3.028720838905331,
0.7380140084403736,
0.9348560416913054
],
[
5.03007839285274,
0.8242104835455097,
4.871909673522422
],
[
-1.5671707231538747,
5.048284073283514,
-0.35519006337144426
]
] |
[
[
6.148955284247702,
0,
-1.4444186664775782
],
[
-1.8230355914493876,
5.872494556829024,
-1.4444186664775782
],
[
0,
0,
6.31632834
]
] |
[
57,
21,
21,
21,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -3.471816
| 4.1792
| 0.000219
| 155
| 155
|
[
"B",
"La",
"O",
"Sc"
] |
mp-62
|
mp-62
|
Pa
|
# generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.19250814
_cell_length_b 3.19250814
_cell_length_c 3.19250814
_cell_angle_alpha 104.35496465
_cell_angle_beta 104.35496465
_cell_angle_gamma 120.27448072
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_chemical_formula_sum Pa1
_cell_volume 24.36959945
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1
|
# generated using pymatgen
data_Pa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.91540400
_cell_length_b 3.91540400
_cell_length_c 3.17925400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pa
_chemical_formula_sum Pa2
_cell_volume 48.73919878
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pa Pa0 1 0.00000000 0.00000000 0.00000000 1.0
Pa Pa1 1 0.50000000 0.50000000 0.50000000 1.0
|
[
[
0,
0,
0
]
] |
[
[
2.7571144521967996,
0,
1.583027440689257
],
[
1.3785572257779546,
2.7686087169677096,
0.7915137201606414
],
[
0,
0,
3.19250814
]
] |
[
91
] |
[
1,
1,
1
] | 0.027449
| 0
| 0.027449
| 139
| 139
|
[
"Pa"
] |
mp-626540
|
mp-626540
|
Mo(HO2)2
|
# generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72965000
_cell_length_b 6.54214840
_cell_length_c 7.67760032
_cell_angle_alpha 66.45686415
_cell_angle_beta 80.96725418
_cell_angle_gamma 76.74100211
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(HO2)2
_chemical_formula_sum 'Mo2 H4 O8'
_cell_volume 166.71180838
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.25150600 0.15646400 0.79639300 1
Mo Mo1 1 0.74849400 0.84353600 0.20360700 1
H H2 1 0.53159200 0.78178200 0.67145000 1
H H3 1 0.25678700 0.66827200 0.83992200 1
H H4 1 0.74321300 0.33172800 0.16007800 1
H H5 1 0.46840800 0.21821800 0.32855000 1
O O6 1 0.30788400 0.24273800 0.55116900 1
O O7 1 0.69211600 0.75726200 0.44883100 1
O O8 1 0.23602200 0.93502900 0.12607800 1
O O9 1 0.76397800 0.06497100 0.87392200 1
O O10 1 0.13646700 0.41126900 0.82789200 1
O O11 1 0.86353300 0.58873100 0.17210800 1
O O12 1 0.40527000 0.78920000 0.79260000 1
O O13 1 0.59473000 0.21080000 0.20740000 1
|
# generated using pymatgen
data_Mo(HO2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.72965000
_cell_length_b 6.54214840
_cell_length_c 7.67760032
_cell_angle_alpha 66.45686415
_cell_angle_beta 80.96725418
_cell_angle_gamma 76.74100211
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo(HO2)2
_chemical_formula_sum 'Mo2 H4 O8'
_cell_volume 166.71180835
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo0 1 0.25150600 0.15646400 0.79639300 1.0
Mo Mo1 1 0.74849400 0.84353600 0.20360700 1.0
H H2 1 0.53159200 0.78178200 0.67145000 1.0
H H3 1 0.25678700 0.66827200 0.83992200 1.0
H H4 1 0.74321300 0.33172800 0.16007800 1.0
H H5 1 0.46840800 0.21821800 0.32855000 1.0
O O6 1 0.30788400 0.24273800 0.55116900 1.0
O O7 1 0.69211600 0.75726200 0.44883100 1.0
O O8 1 0.23602200 0.93502900 0.12607800 1.0
O O9 1 0.76397800 0.06497100 0.87392200 1.0
O O10 1 0.13646700 0.41126900 0.82789200 1.0
O O11 1 0.86353300 0.58873100 0.17210800 1.0
O O12 1 0.40527000 0.78920000 0.79260000 1.0
O O13 1 0.59473000 0.21080000 0.20740000 1.0
|
[
[
1.099114781048164,
0.9223731896660051,
6.6705271743586785
],
[
3.6881672174521305,
4.972741275425039,
4.205815863143024
],
[
2.821061608384889,
4.608694376747807,
7.509345198766312
],
[
1.683543586138339,
3.9395399338153223,
8.345270138646878
],
[
3.103738412361956,
1.955574531275722,
2.531072898854824
],
[
1.9662203901154058,
1.2864200883432375,
3.366997838735391
],
[
1.402013888587452,
1.43096829502727,
5.046258008736311
],
[
3.385268109912843,
4.464146170063774,
5.830085028765391
],
[
1.901526677861547,
5.512102983179614,
3.5495894201268663
],
[
2.885755320638748,
0.38301148191143025,
7.326753617374836
],
[
0.9566556074684675,
2.4244778309435286,
7.5108570052850965
],
[
3.8306263910318274,
3.4706366341475157,
3.365486032216606
],
[
2.363956049083122,
4.652424335849852,
8.384903154616303
],
[
2.423325949417173,
1.242690129241192,
2.491439882885399
]
] |
[
[
3.6833977655648447,
0,
0.5855510422942737
],
[
1.1038842329354503,
5.895114465091044,
2.613191675207429
],
[
0,
0,
7.67760032
]
] |
[
42,
42,
1,
1,
1,
1,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -1.617372
| 3.1923
| 0.031654
| 2
| 2
|
[
"H",
"Mo",
"O"
] |
mp-1188584
|
mp-1188584
|
Ce2Co3Ge5
|
# generated using pymatgen
data_Ce2Co3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83159100
_cell_length_b 8.15751727
_cell_length_c 8.15751727
_cell_angle_alpha 73.86183902
_cell_angle_beta 69.05714219
_cell_angle_gamma 69.05714219
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co3Ge5
_chemical_formula_sum 'Ce4 Co6 Ge10'
_cell_volume 333.42846286
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36668900 0.39467100 0.87195000 1
Ce Ce1 1 0.63331100 0.60532900 0.12805000 1
Ce Ce2 1 0.86668900 0.87195000 0.39467100 1
Ce Ce3 1 0.13331100 0.12805000 0.60532900 1
Co Co4 1 0.25000000 0.00000000 0.00000000 1
Co Co5 1 0.75000000 0.00000000 0.00000000 1
Co Co6 1 0.13621200 0.47794000 0.24963600 1
Co Co7 1 0.86378800 0.52206000 0.75036400 1
Co Co8 1 0.63621200 0.24963600 0.47794000 1
Co Co9 1 0.36378800 0.75036400 0.52206000 1
Ge Ge10 1 0.25000000 0.50000000 0.50000000 1
Ge Ge11 1 0.75000000 0.50000000 0.50000000 1
Ge Ge12 1 0.01293400 0.23706600 0.23706600 1
Ge Ge13 1 0.48706600 0.76293400 0.76293400 1
Ge Ge14 1 0.98706600 0.76293400 0.76293400 1
Ge Ge15 1 0.51293400 0.23706600 0.23706600 1
Ge Ge16 1 0.10031900 0.74569300 0.05367000 1
Ge Ge17 1 0.89968100 0.25430700 0.94633000 1
Ge Ge18 1 0.60031900 0.05367000 0.74569300 1
Ge Ge19 1 0.39968100 0.94633000 0.25430700 1
|
# generated using pymatgen
data_Ce2Co3Ge5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.83159100
_cell_length_b 9.80291600
_cell_length_c 11.66515000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce2Co3Ge5
_chemical_formula_sum 'Ce8 Co12 Ge20'
_cell_volume 666.85692609
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.23863900 0.36668900 1.0
Ce Ce1 1 0.00000000 0.76136100 0.63331100 1.0
Ce Ce2 1 0.50000000 0.76136100 0.36668900 1.0
Ce Ce3 1 0.50000000 0.23863900 0.63331100 1.0
Ce Ce4 1 0.50000000 0.73863900 0.86668900 1.0
Ce Ce5 1 0.50000000 0.26136100 0.13331100 1.0
Ce Ce6 1 0.00000000 0.26136100 0.86668900 1.0
Ce Ce7 1 0.00000000 0.73863900 0.13331100 1.0
Co Co8 1 0.75000000 0.50000000 0.50000000 1.0
Co Co9 1 0.25000000 0.50000000 0.50000000 1.0
Co Co10 1 0.50000000 0.88584750 0.63621150 1.0
Co Co11 1 0.50000000 0.11415250 0.36378850 1.0
Co Co12 1 0.00000000 0.11415250 0.63621150 1.0
Co Co13 1 0.00000000 0.88584750 0.36378850 1.0
Co Co14 1 0.25000000 0.00000000 0.00000000 1.0
Co Co15 1 0.75000000 0.00000000 0.00000000 1.0
Co Co16 1 0.00000000 0.38584750 0.13621150 1.0
Co Co17 1 0.00000000 0.61415250 0.86378850 1.0
Co Co18 1 0.50000000 0.61415250 0.13621150 1.0
Co Co19 1 0.50000000 0.38584750 0.86378850 1.0
Ge Ge20 1 0.75000000 0.00000000 0.50000000 1.0
Ge Ge21 1 0.25000000 0.00000000 0.50000000 1.0
Ge Ge22 1 0.25000000 0.00000000 0.76293350 1.0
Ge Ge23 1 0.25000000 0.00000000 0.23706650 1.0
Ge Ge24 1 0.75000000 0.00000000 0.23706650 1.0
Ge Ge25 1 0.75000000 0.00000000 0.76293350 1.0
Ge Ge26 1 0.50000000 0.65398800 0.60031800 1.0
Ge Ge27 1 0.50000000 0.34601200 0.39968200 1.0
Ge Ge28 1 0.00000000 0.34601200 0.60031800 1.0
Ge Ge29 1 0.00000000 0.65398800 0.39968200 1.0
Ge Ge30 1 0.25000000 0.50000000 0.00000000 1.0
Ge Ge31 1 0.75000000 0.50000000 0.00000000 1.0
Ge Ge32 1 0.75000000 0.50000000 0.26293350 1.0
Ge Ge33 1 0.75000000 0.50000000 0.73706650 1.0
Ge Ge34 1 0.25000000 0.50000000 0.73706650 1.0
Ge Ge35 1 0.25000000 0.50000000 0.26293350 1.0
Ge Ge36 1 0.00000000 0.15398800 0.10031800 1.0
Ge Ge37 1 0.00000000 0.84601200 0.89968200 1.0
Ge Ge38 1 0.50000000 0.84601200 0.10031800 1.0
Ge Ge39 1 0.50000000 0.15398800 0.89968200 1.0
|
[
[
2.8868041744912367,
2.96193193739977,
8.772167150563611
],
[
4.813796279017967,
4.542880773439816,
3.7371933921990252
],
[
6.685885366708509,
6.543821443216577,
7.003159082302833
],
[
1.0147150868006953,
0.9609912676230089,
5.5062014604598035
],
[
1.3615851895476943,
0,
0.5211061514311959
],
[
4.084755568643082,
0,
1.5633184542935876
],
[
1.8192578461351712,
3.5868501870186713,
3.4040237033327756
],
[
5.881342607374033,
3.917962523820914,
9.10533683942986
],
[
4.027771719750581,
1.8734714258831509,
5.790969077645837
],
[
3.6728287337586227,
5.631341284956435,
6.718391465116799
],
[
2.488715037206908,
3.752406355419793,
5.733574119950123
],
[
5.211885416302296,
3.752406355419793,
6.775786422812514
],
[
0.6048513002967978,
1.7791359301078973,
2.49835781070026
],
[
4.3725787741170175,
5.725676780731688,
8.968790429199984
],
[
7.095749153212406,
5.725676780731688,
10.011002732062376
],
[
3.328021679392186,
1.7791359301078973,
3.540570113562652
],
[
2.2273571335020246,
5.596286304784104,
2.337719571982063
],
[
5.473243320007179,
1.9085264060554825,
10.171640970780574
],
[
3.3905279554640693,
0.4027832981907606,
7.456015580362128
],
[
4.310072498045135,
7.102029412648825,
5.053344962400509
]
] |
[
[
5.446340758190777,
0,
2.0844246057247835
],
[
2.254259695318427,
7.504812710839586,
2.2674186670378536
],
[
0,
0,
8.15751727
]
] |
[
58,
58,
58,
58,
27,
27,
27,
27,
27,
27,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32
] |
[
1,
1,
1
] | -0.601483
| 0
| 0
| 72
| 72
|
[
"Ce",
"Co",
"Ge"
] |
mp-11006
|
mp-11006
|
BaPS3
|
# generated using pymatgen
data_BaPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92195300
_cell_length_b 6.85668000
_cell_length_c 12.01375487
_cell_angle_alpha 56.65470227
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPS3
_chemical_formula_sum 'Ba4 P4 S12'
_cell_volume 545.13663314
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.89768700 0.70358100 0.75356300 1
Ba Ba1 1 0.39768700 0.29641900 0.74643700 1
Ba Ba2 1 0.10231300 0.29641900 0.24643700 1
Ba Ba3 1 0.60231300 0.70358100 0.25356300 1
P P4 1 0.89150700 0.38520800 0.56252700 1
P P5 1 0.39150700 0.61479200 0.93747300 1
P P6 1 0.10849300 0.61479200 0.43747300 1
P P7 1 0.60849300 0.38520800 0.06252700 1
S S8 1 0.51778600 0.17739800 0.25059900 1
S S9 1 0.01778600 0.82260200 0.24940100 1
S S10 1 0.48221400 0.82260200 0.74940100 1
S S11 1 0.98221400 0.17739800 0.75059900 1
S S12 1 0.68861800 0.21674000 0.97589000 1
S S13 1 0.18861800 0.78326000 0.52411000 1
S S14 1 0.31138200 0.78326000 0.02411000 1
S S15 1 0.81138200 0.21674000 0.47589000 1
S S16 1 0.78860900 0.61287900 0.04601100 1
S S17 1 0.28860900 0.38712100 0.45398900 1
S S18 1 0.21139100 0.38712100 0.95398900 1
S S19 1 0.71139100 0.61287900 0.54601100 1
|
# generated using pymatgen
data_BaPS3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85668000
_cell_length_b 7.92195300
_cell_length_c 12.01375487
_cell_angle_alpha 90.00000000
_cell_angle_beta 123.34529773
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaPS3
_chemical_formula_sum 'Ba4 P4 S12'
_cell_volume 545.13663297
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.29641900 0.10231300 0.75356300 1.0
Ba Ba1 1 0.70358100 0.60231300 0.74643700 1.0
Ba Ba2 1 0.70358100 0.89768700 0.24643700 1.0
Ba Ba3 1 0.29641900 0.39768700 0.25356300 1.0
P P4 1 0.61479200 0.10849300 0.56252700 1.0
P P5 1 0.38520800 0.60849300 0.93747300 1.0
P P6 1 0.38520800 0.89150700 0.43747300 1.0
P P7 1 0.61479200 0.39150700 0.06252700 1.0
S S8 1 0.82260200 0.48221400 0.25059900 1.0
S S9 1 0.17739800 0.98221400 0.24940100 1.0
S S10 1 0.17739800 0.51778600 0.74940100 1.0
S S11 1 0.82260200 0.01778600 0.75059900 1.0
S S12 1 0.78326000 0.31138200 0.97589000 1.0
S S13 1 0.21674000 0.81138200 0.52411000 1.0
S S14 1 0.21674000 0.68861800 0.02411000 1.0
S S15 1 0.78326000 0.18861800 0.47589000 1.0
S S16 1 0.38712100 0.21139100 0.04601100 1.0
S S17 1 0.61287900 0.71139100 0.45398900 1.0
S S18 1 0.61287900 0.78860900 0.95398900 1.0
S S19 1 0.38712100 0.28860900 0.54601100 1.0
|
[
[
3.7210084623136233,
0.8105187772890008,
2.3802451205591573
],
[
6.560747092512027,
4.7714952772890005,
2.380219422156884
],
[
3.133495240903477,
7.111434222711,
7.486166844234922
],
[
0.29375661070507186,
3.150457722711,
7.486192542637194
],
[
0.35825063604864243,
0.8594764468289996,
4.382830225970999
],
[
3.0690012155599073,
4.820452946829,
0.5503757564260403
],
[
6.496253067168457,
7.062476553171001,
5.48358173882308
],
[
3.785502487657191,
3.1015000531710006,
9.316036208368036
],
[
3.9207966817512903,
3.8200766439420004,
7.424542978745176
],
[
6.360958873074357,
7.7810531439420005,
7.375074968445941
],
[
2.933707021465808,
4.101876356058001,
2.4418689860489016
],
[
0.4935448301427403,
0.14089985605799976,
2.4913369963481373
],
[
5.534120654866388,
2.4667535690460003,
0.10257773242664595
],
[
4.74763489995926,
6.427730069046,
4.657886810289394
],
[
1.32038304835071,
5.455199430954001,
9.763834232367433
],
[
2.1068688032578398,
1.4942229309540005,
5.208525154504684
],
[
2.338139758204385,
1.6746295666230009,
9.518318084692188
],
[
1.0891120934041643,
5.635606066623001,
5.454041302179927
],
[
4.516363945012714,
6.247323433377,
0.34809388010189013
],
[
5.7653916098129345,
2.286346933377,
4.41237066261415
]
] |
[
[
6.854503703217099,
0,
-0.17274143968099873
],
[
-4.850797192222886e-16,
7.921953,
4.850797192222886e-16
],
[
0,
0,
10.039153404475076
]
] |
[
56,
56,
56,
56,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] |
[
1,
1,
1
] | -1.475067
| 3.1164
| 0
| 14
| 14
|
[
"Ba",
"P",
"S"
] |
mp-867158
|
mp-867158
|
SmCd3
|
# generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.14622982
_cell_length_b 5.14622982
_cell_length_c 5.14622982
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCd3
_chemical_formula_sum 'Sm1 Cd3'
_cell_volume 96.37236837
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1
Cd Cd1 1 0.25000000 0.25000000 0.25000000 1
Cd Cd2 1 0.75000000 0.75000000 0.75000000 1
Cd Cd3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_SmCd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.27786801
_cell_length_b 7.27786801
_cell_length_c 7.27786801
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SmCd3
_chemical_formula_sum 'Sm4 Cd12'
_cell_volume 385.48947453
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm0 1 0.00000000 0.00000000 0.00000000 1.0
Sm Sm1 1 0.00000000 0.50000000 0.50000000 1.0
Sm Sm2 1 0.50000000 0.00000000 0.50000000 1.0
Sm Sm3 1 0.50000000 0.50000000 0.00000000 1.0
Cd Cd4 1 0.75000000 0.25000000 0.75000000 1.0
Cd Cd5 1 0.75000000 0.25000000 0.25000000 1.0
Cd Cd6 1 0.00000000 0.50000000 0.00000000 1.0
Cd Cd7 1 0.75000000 0.75000000 0.25000000 1.0
Cd Cd8 1 0.75000000 0.75000000 0.75000000 1.0
Cd Cd9 1 0.00000000 0.00000000 0.50000000 1.0
Cd Cd10 1 0.25000000 0.25000000 0.25000000 1.0
Cd Cd11 1 0.25000000 0.25000000 0.75000000 1.0
Cd Cd12 1 0.50000000 0.50000000 0.50000000 1.0
Cd Cd13 1 0.25000000 0.75000000 0.75000000 1.0
Cd Cd14 1 0.25000000 0.75000000 0.25000000 1.0
Cd Cd15 1 0.50000000 0.00000000 0.00000000 1.0
|
[
[
0,
0,
0
],
[
4.456765757833019,
3.1514092895237296,
7.7193447299999995
],
[
1.4855885859443394,
1.0504697631745756,
2.5731149099999984
],
[
2.9711771718886792,
2.1009395263491526,
5.1462298199999985
]
] |
[
[
4.456765757833019,
0,
2.5731149100000006
],
[
1.4855885859443396,
4.201879052698306,
2.57311491
],
[
0,
0,
5.146229819999999
]
] |
[
62,
48,
48,
48
] |
[
1,
1,
1
] | -0.296354
| 0
| 0.000039
| 225
| 225
|
[
"Sm",
"Cd"
] |
mp-7483
|
mp-7483
|
KHgF3
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60115000
_cell_length_b 4.60115000
_cell_length_c 4.60115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K1 Hg1 F3'
_cell_volume 97.40902025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1
F F2 1 0.50000000 0.00000000 0.00000000 1
F F3 1 0.00000000 0.50000000 0.00000000 1
F F4 1 0.00000000 0.00000000 0.50000000 1
|
# generated using pymatgen
data_KHgF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.60115000
_cell_length_b 4.60115000
_cell_length_c 4.60115000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KHgF3
_chemical_formula_sum 'K1 Hg1 F3'
_cell_volume 97.40902025
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.50000000 0.50000000 0.50000000 1.0
Hg Hg1 1 0.00000000 0.00000000 0.00000000 1.0
F F2 1 0.50000000 0.00000000 0.00000000 1.0
F F3 1 0.00000000 0.50000000 0.00000000 1.0
F F4 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
2.300575,
2.300575,
2.3005750000000003
],
[
0,
0,
0
],
[
2.300575,
0,
1.4086959049742108e-16
],
[
-1.4086959049742108e-16,
2.300575,
1.4086959049742108e-16
],
[
0,
0,
2.300575
]
] |
[
[
4.60115,
0,
2.8173918099484217e-16
],
[
-2.8173918099484217e-16,
4.60115,
2.8173918099484217e-16
],
[
0,
0,
4.60115
]
] |
[
19,
80,
9,
9,
9
] |
[
1,
1,
1
] | -2.205356
| 1.1609
| 0
| 221
| 221
|
[
"K",
"Hg",
"F"
] |
mp-567478
|
mp-567478
|
MnSbSe2Br
|
# generated using pymatgen
data_MnSbSe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98378100
_cell_length_b 10.10298500
_cell_length_c 13.01489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbSe2Br
_chemical_formula_sum 'Mn4 Sb4 Se8 Br4'
_cell_volume 523.82445057
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.99265400 0.26284400 1
Mn Mn1 1 0.75000000 0.49265400 0.23715600 1
Mn Mn2 1 0.25000000 0.50734600 0.76284400 1
Mn Mn3 1 0.25000000 0.00734600 0.73715600 1
Sb Sb4 1 0.25000000 0.31467900 0.46206100 1
Sb Sb5 1 0.75000000 0.18532100 0.96206100 1
Sb Sb6 1 0.25000000 0.81467900 0.03793900 1
Sb Sb7 1 0.75000000 0.68532100 0.53793900 1
Se Se8 1 0.25000000 0.05402400 0.11931900 1
Se Se9 1 0.75000000 0.75166600 0.17652400 1
Se Se10 1 0.75000000 0.25166600 0.32347600 1
Se Se11 1 0.25000000 0.74833400 0.67652400 1
Se Se12 1 0.75000000 0.44597600 0.61931900 1
Se Se13 1 0.25000000 0.24833400 0.82347600 1
Se Se14 1 0.25000000 0.55402400 0.38068100 1
Se Se15 1 0.75000000 0.94597600 0.88068100 1
Br Br16 1 0.25000000 0.93094600 0.38728600 1
Br Br17 1 0.75000000 0.56905400 0.88728600 1
Br Br18 1 0.25000000 0.43094600 0.11271400 1
Br Br19 1 0.75000000 0.06905400 0.61271400 1
|
# generated using pymatgen
data_MnSbSe2Br
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.98378100
_cell_length_b 10.10298500
_cell_length_c 13.01489300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural MnSbSe2Br
_chemical_formula_sum 'Mn4 Sb4 Se8 Br4'
_cell_volume 523.82445057
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn0 1 0.75000000 0.49265400 0.76284400 1.0
Mn Mn1 1 0.75000000 0.99265400 0.73715600 1.0
Mn Mn2 1 0.25000000 0.00734600 0.26284400 1.0
Mn Mn3 1 0.25000000 0.50734600 0.23715600 1.0
Sb Sb4 1 0.25000000 0.81467900 0.96206100 1.0
Sb Sb5 1 0.75000000 0.68532100 0.46206100 1.0
Sb Sb6 1 0.25000000 0.31467900 0.53793900 1.0
Sb Sb7 1 0.75000000 0.18532100 0.03793900 1.0
Se Se8 1 0.25000000 0.55402400 0.61931900 1.0
Se Se9 1 0.75000000 0.25166600 0.67652400 1.0
Se Se10 1 0.75000000 0.75166600 0.82347600 1.0
Se Se11 1 0.25000000 0.24833400 0.17652400 1.0
Se Se12 1 0.75000000 0.94597600 0.11931900 1.0
Se Se13 1 0.25000000 0.74833400 0.32347600 1.0
Se Se14 1 0.25000000 0.05402400 0.88068100 1.0
Se Se15 1 0.75000000 0.44597600 0.38068100 1.0
Br Br16 1 0.25000000 0.43094600 0.88728600 1.0
Br Br17 1 0.75000000 0.06905400 0.38728600 1.0
Br Br18 1 0.25000000 0.93094600 0.61271400 1.0
Br Br19 1 0.75000000 0.56905400 0.11271400 1.0
|
[
[
2.9878357499999995,
10.02876847219,
3.4208865356920013
],
[
2.9878357499999995,
4.97727597219,
3.086559964308001
],
[
0.9959452499999997,
5.12570902781,
9.928333035692
],
[
0.99594525,
0.07421652781,
9.594006464308
],
[
0.9959452499999998,
3.179197216815,
6.013674474473
],
[
2.98783575,
1.8722952831850002,
12.521120974473002
],
[
0.9959452499999994,
8.230689716815,
0.4937720255270006
],
[
2.9878357499999995,
6.923787783184999,
7.001218525527
],
[
0.99594525,
0.54580366164,
1.552924017867
],
[
2.9878357499999995,
7.5940703230099995,
2.2974409719320006
],
[
2.98783575,
2.5425778230100002,
4.210005528068001
],
[
0.9959452499999996,
7.560407176990001,
8.804887471932002
],
[
2.9878357499999995,
4.50568883836,
8.060370517867
],
[
0.9959452499999999,
2.50891467699,
10.717452028068001
],
[
0.9959452499999997,
5.59729616164,
4.954522482133001
],
[
2.9878357499999995,
9.557181338360001,
11.461968982133001
],
[
0.9959452499999994,
9.405333473810002,
5.040485850398001
],
[
2.9878357499999995,
5.74914402619,
11.547932350398002
],
[
0.9959452499999998,
4.35384097381,
1.4669606496020002
],
[
2.98783575,
0.69765152619,
7.974407149602
]
] |
[
[
3.983781,
0,
2.439362325077021e-16
],
[
-6.186294121041861e-16,
10.102985,
6.186294121041861e-16
],
[
0,
0,
13.014893
]
] |
[
25,
25,
25,
25,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
35,
35,
35,
35
] |
[
1,
1,
1
] | -0.748833
| 0.6442
| 0.007706
| 62
| 62
|
[
"Br",
"Mn",
"Sb",
"Se"
] |
mp-1102036
|
mp-1102036
|
NiP
|
# generated using pymatgen
data_NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.87888112
_cell_length_b 5.87888112
_cell_length_c 4.96948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.60837759
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiP
_chemical_formula_sum 'Ni6 P6'
_cell_volume 149.32481213
_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 0.59049900 0.29726500 0.88548200 1
Ni Ni1 1 0.29726500 0.59049900 0.88548200 1
Ni Ni2 1 0.40950100 0.70273500 0.38548200 1
Ni Ni3 1 0.70273500 0.40950100 0.38548200 1
Ni Ni4 1 0.94625100 0.94625100 0.35733300 1
Ni Ni5 1 0.05374900 0.05374900 0.85733300 1
P P6 1 0.34684700 0.02527200 0.55094100 1
P P7 1 0.02527200 0.34684700 0.55094100 1
P P8 1 0.65315300 0.97472800 0.05094100 1
P P9 1 0.97472800 0.65315300 0.05094100 1
P P10 1 0.68830600 0.68830600 0.69852100 1
P P11 1 0.31169400 0.31169400 0.19852100 1
|
# generated using pymatgen
data_NiP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.91364600
_cell_length_b 10.16236999
_cell_length_c 4.96948800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiP
_chemical_formula_sum 'Ni12 P12'
_cell_volume 298.64962396
_cell_formula_units_Z 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni0 1 0.44388200 0.14661700 0.88548200 1.0
Ni Ni1 1 0.44388200 0.85338300 0.88548200 1.0
Ni Ni2 1 0.55611800 0.85338300 0.38548200 1.0
Ni Ni3 1 0.55611800 0.14661700 0.38548200 1.0
Ni Ni4 1 0.94625100 0.00000000 0.35733300 1.0
Ni Ni5 1 0.05374900 0.00000000 0.85733300 1.0
Ni Ni6 1 0.94388200 0.64661700 0.88548200 1.0
Ni Ni7 1 0.94388200 0.35338300 0.88548200 1.0
Ni Ni8 1 0.05611800 0.35338300 0.38548200 1.0
Ni Ni9 1 0.05611800 0.64661700 0.38548200 1.0
Ni Ni10 1 0.44625100 0.50000000 0.35733300 1.0
Ni Ni11 1 0.55374900 0.50000000 0.85733300 1.0
P P12 1 0.18605950 0.16078750 0.55094100 1.0
P P13 1 0.18605950 0.83921250 0.55094100 1.0
P P14 1 0.81394050 0.83921250 0.05094100 1.0
P P15 1 0.81394050 0.16078750 0.05094100 1.0
P P16 1 0.68830600 0.00000000 0.69852100 1.0
P P17 1 0.31169400 0.00000000 0.19852100 1.0
P P18 1 0.68605950 0.66078750 0.55094100 1.0
P P19 1 0.68605950 0.33921250 0.55094100 1.0
P P20 1 0.31394050 0.33921250 0.05094100 1.0
P P21 1 0.31394050 0.66078750 0.05094100 1.0
P P22 1 0.18830600 0.50000000 0.69852100 1.0
P P23 1 0.81169400 0.50000000 0.19852100 1.0
|
[
[
0.5690958267839994,
1.519390583534766,
2.6080455618612732
],
[
0.5690958267839993,
3.01817778812405,
0.03243820822757373
],
[
3.053839826784,
3.591842099541836,
0.36626266655173595
],
[
3.053839826784,
2.0930548949525516,
2.941870020185436
],
[
3.193725944496,
4.836509037593917,
2.8144421354440383
],
[
0.7089819444959999,
0.27472364548268424,
0.1598660929689709
],
[
2.231593311792,
0.12917107236671188,
1.9656679137124538
],
[
2.231593311792,
1.7728157224270702,
-0.8588713100636329
],
[
4.716337311792,
4.98206161070989,
1.0086403147005556
],
[
4.716337311792,
3.3384169606495315,
3.8331795384766423
],
[
1.4981962727520002,
3.5180921231577233,
2.0472341994660446
],
[
3.9829402727520002,
1.5931405599188784,
0.9270740289469649
]
] |
[
[
4.969488,
0,
3.042933786300591e-16
],
[
-3.129727372513549e-16,
5.111232683076602,
-2.9045728915869904
],
[
0,
0,
5.87888112
]
] |
[
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15
] |
[
1,
1,
1
] | -0.413025
| 0
| 0.037818
| 36
| 36
|
[
"Ni",
"P"
] |
mp-866176
|
mp-866176
|
Li2PdAu
|
# generated using pymatgen
data_Li2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31383785
_cell_length_b 4.31383785
_cell_length_c 4.31383785
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdAu
_chemical_formula_sum 'Li2 Pd1 Au1'
_cell_volume 56.76445253
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.75000000 1
Li Li1 1 0.25000000 0.25000000 0.25000000 1
Pd Pd2 1 0.00000000 0.00000000 0.00000000 1
Au Au3 1 0.50000000 0.50000000 0.50000000 1
|
# generated using pymatgen
data_Li2PdAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10068799
_cell_length_b 6.10068799
_cell_length_c 6.10068799
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdAu
_chemical_formula_sum 'Li8 Pd4 Au4'
_cell_volume 227.05780936
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.75000000 0.25000000 0.25000000 1.0
Li Li1 1 0.75000000 0.25000000 0.75000000 1.0
Li Li2 1 0.75000000 0.75000000 0.75000000 1.0
Li Li3 1 0.75000000 0.75000000 0.25000000 1.0
Li Li4 1 0.25000000 0.25000000 0.75000000 1.0
Li Li5 1 0.25000000 0.25000000 0.25000000 1.0
Li Li6 1 0.25000000 0.75000000 0.25000000 1.0
Li Li7 1 0.25000000 0.75000000 0.75000000 1.0
Pd Pd8 1 0.00000000 0.00000000 0.00000000 1.0
Pd Pd9 1 0.00000000 0.50000000 0.50000000 1.0
Pd Pd10 1 0.50000000 0.00000000 0.50000000 1.0
Pd Pd11 1 0.50000000 0.50000000 0.00000000 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
|
[
[
1.2452977219689463,
0.8805584638004028,
2.156918924999999
],
[
3.735893165906844,
2.64167539140121,
6.470756774999999
],
[
0,
0,
0
],
[
2.490595443937896,
1.761116927600806,
4.313837849999999
]
] |
[
[
3.7358931659068446,
0,
2.1569189249999994
],
[
1.2452977219689476,
3.522233855201613,
2.1569189249999994
],
[
0,
0,
4.31383785
]
] |
[
3,
3,
46,
79
] |
[
1,
1,
1
] | -0.506661
| 0
| 0
| 225
| 225
|
[
"Li",
"Pd",
"Au"
] |
mp-755337
|
mp-755337
|
Li4NbFe3O8
|
# generated using pymatgen
data_Li4NbFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16308900
_cell_length_b 5.75137864
_cell_length_c 6.60304503
_cell_angle_alpha 89.22178469
_cell_angle_beta 89.80317524
_cell_angle_gamma 89.81296134
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4NbFe3O8
_chemical_formula_sum 'Li4 Nb1 Fe3 O8'
_cell_volume 196.05637046
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00392600 0.08481200 0.38770500 1
Li Li1 1 0.50623600 0.42626400 0.86671400 1
Li Li2 1 0.00321700 0.56268600 0.12547500 1
Li Li3 1 0.50565500 0.90612100 0.62270900 1
Nb Nb4 1 0.49454000 0.91543900 0.12345400 1
Fe Fe5 1 0.02536600 0.09813500 0.84968100 1
Fe Fe6 1 0.48798500 0.42557400 0.39476200 1
Fe Fe7 1 0.00663500 0.58477300 0.62755300 1
O O8 1 0.61179800 0.07518400 0.88843300 1
O O9 1 0.60672900 0.07465300 0.35482300 1
O O10 1 0.12020200 0.42557600 0.86938100 1
O O11 1 0.10439600 0.41668000 0.38772400 1
O O12 1 0.63719200 0.58514700 0.62608600 1
O O13 1 0.61065600 0.60366600 0.12478900 1
O O14 1 0.12137300 0.89856000 0.62382200 1
O O15 1 0.12769700 0.91672800 0.12688700 1
|
# generated using pymatgen
data_Li4NbFe3O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.16308900
_cell_length_b 5.75137864
_cell_length_c 6.60304503
_cell_angle_alpha 89.22178469
_cell_angle_beta 89.80317524
_cell_angle_gamma 89.81296134
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4NbFe3O8
_chemical_formula_sum 'Li4 Nb1 Fe3 O8'
_cell_volume 196.05637035
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.00392600 0.08481200 0.38770500 1.0
Li Li1 1 0.50623600 0.42626400 0.86671400 1.0
Li Li2 1 0.00321700 0.56268600 0.12547500 1.0
Li Li3 1 0.50565500 0.90612100 0.62270900 1.0
Nb Nb4 1 0.49454000 0.91543900 0.12345400 1.0
Fe Fe5 1 0.02536600 0.09813500 0.84968100 1.0
Fe Fe6 1 0.48798500 0.42557400 0.39476200 1.0
Fe Fe7 1 0.00663500 0.58477300 0.62755300 1.0
O O8 1 0.61179800 0.07518400 0.88843300 1.0
O O9 1 0.60672900 0.07465300 0.35482300 1.0
O O10 1 0.12020200 0.42557600 0.86938100 1.0
O O11 1 0.10439600 0.41668000 0.38772400 1.0
O O12 1 0.63719200 0.58514700 0.62608600 1.0
O O13 1 0.61065600 0.60366600 0.12478900 1.0
O O14 1 0.12137300 0.89856000 0.62382200 1.0
O O15 1 0.12769700 0.91672800 0.12688700 1.0
|
[
[
0.021839763550164183,
0.4877384064578943,
2.566728315854401
],
[
2.6216148684089022,
2.451366835947364,
5.765228094825052
],
[
0.02702305678959273,
3.235904977788128,
0.8725284824419108
],
[
2.627495732055558,
5.210937280078687,
4.191525929856974
],
[
2.5702807824677323,
5.264523405525259,
0.8954534209074405
],
[
0.13278230418025425,
0.5643565594225517,
5.618597644662065
],
[
2.527371117408895,
2.447398771281327,
2.648530179994022
],
[
0.04507914977911252,
3.3629233028298144,
4.189558079283244
],
[
3.1601402985382987,
0.43236952732078393,
5.883087224543095
],
[
3.1339589277294815,
0.4293158427734422,
2.359504981004474
],
[
0.6284859970433492,
2.4474102729180403,
5.775937813198748
],
[
0.5467140576504774,
2.396250992817943,
2.5945596982672376
],
[
3.30068877230806,
3.3650741088951737,
4.19108444830061
],
[
3.1640245777868565,
3.4715735140405983,
0.8819737464150614
],
[
0.6432853422495386,
5.167455342484619,
4.191468704442315
],
[
0.6762727553319502,
5.271936210386885,
0.91171588514495
]
] |
[
[
5.1630585355469805,
0,
0.01773641554752165
],
[
0.018506764839960645,
5.750818356575653,
0.07811523523571667
],
[
0,
0,
6.60304503
]
] |
[
3,
3,
3,
3,
41,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.158895
| 2.5106
| 0.056269
| 1
| 1
|
[
"Fe",
"Li",
"Nb",
"O"
] |
mp-1220781
|
mp-1220781
|
NaLi3V4O12
|
# generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.84307872
_cell_length_b 6.84307872
_cell_length_c 5.92263809
_cell_angle_alpha 75.01420117
_cell_angle_beta 75.01420117
_cell_angle_gamma 82.15137507
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3V4O12
_chemical_formula_sum 'Na1 Li3 V4 O12'
_cell_volume 258.07671380
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.71260800 0.28739200 0.00000000 1
Li Li1 1 0.91660200 0.08339800 0.50000000 1
Li Li2 1 0.08640300 0.91359700 0.00000000 1
Li Li3 1 0.27254000 0.72746000 0.50000000 1
V V4 1 0.80681000 0.61965300 0.50112800 1
V V5 1 0.38034700 0.19319000 0.49887200 1
V V6 1 0.19661000 0.38301500 0.99565500 1
V V7 1 0.61698500 0.80339000 0.00434500 1
O O8 1 0.90796600 0.38049800 0.54457100 1
O O9 1 0.61950200 0.09203400 0.45542900 1
O O10 1 0.08801200 0.61976800 0.95570300 1
O O11 1 0.38023200 0.91198800 0.04429700 1
O O12 1 0.63167500 0.65450700 0.30376200 1
O O13 1 0.34549300 0.36832500 0.69623800 1
O O14 1 0.36203000 0.34733900 0.20324300 1
O O15 1 0.65266100 0.63797000 0.79675700 1
O O16 1 0.99471100 0.78111400 0.40734400 1
O O17 1 0.21888600 0.00528900 0.59265600 1
O O18 1 0.02062500 0.21069700 0.09911600 1
O O19 1 0.78930300 0.97937500 0.90088400 1
|
# generated using pymatgen
data_NaLi3V4O12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.31720399
_cell_length_b 8.99256400
_cell_length_c 5.92263809
_cell_angle_alpha 90.00000000
_cell_angle_beta 110.06070491
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLi3V4O12
_chemical_formula_sum 'Na2 Li6 V8 O24'
_cell_volume 516.15342665
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.28739200 0.00000000 1.0
Na Na1 1 0.50000000 0.78739200 0.00000000 1.0
Li Li2 1 0.00000000 0.08339800 0.50000000 1.0
Li Li3 1 0.00000000 0.91359700 0.00000000 1.0
Li Li4 1 0.00000000 0.72746000 0.50000000 1.0
Li Li5 1 0.50000000 0.58339800 0.50000000 1.0
Li Li6 1 0.50000000 0.41359700 0.00000000 1.0
Li Li7 1 0.50000000 0.22746000 0.50000000 1.0
V V8 1 0.21323150 0.40642150 0.49887200 1.0
V V9 1 0.78676850 0.40642150 0.50112800 1.0
V V10 1 0.78981250 0.59320250 0.00434500 1.0
V V11 1 0.21018750 0.59320250 0.99565500 1.0
V V12 1 0.71323150 0.90642150 0.49887200 1.0
V V13 1 0.28676850 0.90642150 0.50112800 1.0
V V14 1 0.28981250 0.09320250 0.00434500 1.0
V V15 1 0.71018750 0.09320250 0.99565500 1.0
O O16 1 0.14423200 0.23626600 0.45542900 1.0
O O17 1 0.85576800 0.23626600 0.54457100 1.0
O O18 1 0.85389000 0.76587800 0.04429700 1.0
O O19 1 0.14611000 0.76587800 0.95570300 1.0
O O20 1 0.14309100 0.51141600 0.69623800 1.0
O O21 1 0.85690900 0.51141600 0.30376200 1.0
O O22 1 0.85468450 0.49265450 0.79675700 1.0
O O23 1 0.14531550 0.49265450 0.20324300 1.0
O O24 1 0.38791250 0.39320150 0.59265600 1.0
O O25 1 0.61208750 0.39320150 0.40734400 1.0
O O26 1 0.61566100 0.59503600 0.90088400 1.0
O O27 1 0.38433900 0.59503600 0.09911600 1.0
O O28 1 0.64423200 0.73626600 0.45542900 1.0
O O29 1 0.35576800 0.73626600 0.54457100 1.0
O O30 1 0.35389000 0.26587800 0.04429700 1.0
O O31 1 0.64611000 0.26587800 0.95570300 1.0
O O32 1 0.64309100 0.01141600 0.69623800 1.0
O O33 1 0.35690900 0.01141600 0.30376200 1.0
O O34 1 0.35468450 0.99265450 0.79675700 1.0
O O35 1 0.64531550 0.99265450 0.20324300 1.0
O O36 1 0.88791250 0.89320150 0.59265600 1.0
O O37 1 0.11208750 0.89320150 0.40734400 1.0
O O38 1 0.11566100 0.09503600 0.90088400 1.0
O O39 1 0.88433900 0.09503600 0.09911600 1.0
|
[
[
6.848297127920268,
4.697428461516626,
4.1640273959098675
],
[
4.310337472976388,
6.042133013779052,
2.1929690342988986
],
[
0.13665831451429689,
0.5695584548032306,
6.332556834510578
],
[
3.2916641935450377,
1.796551754824169,
5.99848211384577
],
[
3.4557223757191933,
2.5072028703753877,
2.441444894263926
],
[
4.143139738306244,
5.31839701074957,
5.761734850604197
],
[
1.0007059052321308,
4.06709284673879,
6.080866622990189
],
[
6.007316153626361,
1.2960300892198569,
4.329546396037392
],
[
3.585432663825423,
4.0836846158988855,
1.9061767773855933
],
[
4.551678442372448,
5.985205513395029,
4.286236982820066
],
[
0.8548219727848514,
2.50644480384642,
6.663959144335047
],
[
5.606979635674614,
0.5801647943259137,
5.786999268667945
],
[
4.529768052696207,
2.277449385152515,
3.909598422819519
],
[
2.736967366578555,
4.163927605960802,
5.53432504867891
],
[
5.590686991564026,
4.3022648596730635,
6.1957805518746385
],
[
1.7353962505354046,
2.3864593520180297,
3.0264340355662958
],
[
3.7369072869938336,
1.4428708718222751,
1.1483714978605466
],
[
3.9037733499504617,
6.557018392136581,
6.898584520373774
],
[
6.4025375588104785,
5.202992917509286,
8.819196858032685
],
[
0.5996846315327542,
0.13595758399959085,
1.6128830447152505
]
] |
[
[
5.721208853330219,
0,
1.5314735393387555
],
[
1.5816385370218249,
6.591882860586222,
0.9344657610816489
],
[
0,
0,
6.84307872
]
] |
[
11,
3,
3,
3,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] |
[
1,
1,
1
] | -2.393459
| 3.0399
| 0.021836
| 5
| 5
|
[
"Li",
"Na",
"O",
"V"
] |
mp-20488
|
mp-20488
|
CrF4
|
# generated using pymatgen
data_CrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62436400
_cell_length_b 8.62436400
_cell_length_c 3.86360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrF4
_chemical_formula_sum 'Cr4 F16'
_cell_volume 287.37390217
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.63018400 0.36981600 0.50000000 1
Cr Cr1 1 0.36981600 0.63018400 0.50000000 1
Cr Cr2 1 0.13018400 0.13018400 0.00000000 1
Cr Cr3 1 0.86981600 0.86981600 0.00000000 1
F F4 1 0.59643200 0.59643200 0.50000000 1
F F5 1 0.40356800 0.40356800 0.50000000 1
F F6 1 0.09643200 0.90356800 0.00000000 1
F F7 1 0.90356800 0.09643200 0.00000000 1
F F8 1 0.87641100 0.87641100 0.50000000 1
F F9 1 0.12358900 0.12358900 0.50000000 1
F F10 1 0.37641100 0.62358900 0.00000000 1
F F11 1 0.62358900 0.37641100 0.00000000 1
F F12 1 0.60598200 0.16981100 0.50000000 1
F F13 1 0.39401800 0.83018900 0.50000000 1
F F14 1 0.10598200 0.33018900 0.00000000 1
F F15 1 0.89401800 0.66981100 0.00000000 1
F F16 1 0.16981100 0.60598200 0.50000000 1
F F17 1 0.83018900 0.39401800 0.50000000 1
F F18 1 0.33018900 0.10598200 0.00000000 1
F F19 1 0.66981100 0.89401800 0.00000000 1
|
# generated using pymatgen
data_CrF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62436400
_cell_length_b 8.62436400
_cell_length_c 3.86360900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CrF4
_chemical_formula_sum 'Cr4 F16'
_cell_volume 287.37390217
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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 0.36981600 0.63018400 0.50000000 1.0
Cr Cr1 1 0.63018400 0.36981600 0.50000000 1.0
Cr Cr2 1 0.13018400 0.13018400 0.00000000 1.0
Cr Cr3 1 0.86981600 0.86981600 0.00000000 1.0
F F4 1 0.59643200 0.59643200 0.50000000 1.0
F F5 1 0.40356800 0.40356800 0.50000000 1.0
F F6 1 0.90356800 0.09643200 0.00000000 1.0
F F7 1 0.09643200 0.90356800 0.00000000 1.0
F F8 1 0.87641100 0.87641100 0.50000000 1.0
F F9 1 0.12358900 0.12358900 0.50000000 1.0
F F10 1 0.62358900 0.37641100 0.00000000 1.0
F F11 1 0.37641100 0.62358900 0.00000000 1.0
F F12 1 0.16981100 0.60598200 0.50000000 1.0
F F13 1 0.83018900 0.39401800 0.50000000 1.0
F F14 1 0.33018900 0.10598200 0.00000000 1.0
F F15 1 0.66981100 0.89401800 0.00000000 1.0
F F16 1 0.60598200 0.16981100 0.50000000 1.0
F F17 1 0.39401800 0.83018900 0.50000000 1.0
F F18 1 0.10598200 0.33018900 0.00000000 1.0
F F19 1 0.89401800 0.66981100 0.00000000 1.0
|
[
[
1.9318044999999995,
5.434936202976,
3.1894277970240004
],
[
1.9318044999999995,
3.189427797024,
5.434936202976
],
[
3.863609,
1.122754202976,
1.1227542029760003
],
[
3.8636089999999994,
7.501609797023999,
7.501609797024001
],
[
1.9318044999999995,
5.143846669248001,
5.143846669248001
],
[
1.9318044999999995,
3.480517330752,
3.4805173307520003
],
[
3.863609,
0.831664669248,
7.792699330752001
],
[
3.8636089999999994,
7.792699330752,
0.8316646692480008
],
[
1.9318044999999993,
7.558487477603999,
7.558487477604001
],
[
1.9318045,
1.065876522396,
1.0658765223960003
],
[
3.863609,
3.246305477604,
5.378058522396
],
[
3.8636089999999994,
5.378058522396,
3.2463054776040003
],
[
1.9318044999999995,
5.226209345448,
1.4645118752040003
],
[
1.9318044999999995,
3.3981546545519996,
7.159852124796
],
[
3.863609,
0.9140273454479999,
2.8476701247960006
],
[
3.8636089999999994,
7.710336654552,
5.776693875204001
],
[
1.9318044999999997,
1.4645118752039998,
5.226209345448001
],
[
1.9318044999999993,
7.159852124795999,
3.3981546545520005
],
[
3.863609,
2.847670124796,
0.9140273454480005
],
[
3.8636089999999994,
5.776693875204001,
7.710336654552
]
] |
[
[
3.863609,
0,
2.365778197503453e-16
],
[
-5.280899883640832e-16,
8.624364,
5.280899883640832e-16
],
[
0,
0,
8.624364
]
] |
[
24,
24,
24,
24,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] |
[
1,
1,
1
] | -2.60253
| 1.0142
| 0.006119
| 136
| 136
|
[
"Cr",
"F"
] |
mp-1212682
|
mp-1212682
|
Fe3SiNi
|
# generated using pymatgen
data_Fe3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10996700
_cell_length_b 6.10996700
_cell_length_c 6.10996700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3SiNi
_chemical_formula_sum 'Fe12 Si4 Ni4'
_cell_volume 228.09543514
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.12229000 0.20648300 0.45367100 1
Fe Fe1 1 0.37771000 0.79351700 0.95367100 1
Fe Fe2 1 0.87771000 0.70648300 0.04632900 1
Fe Fe3 1 0.45367100 0.12229000 0.20648300 1
Fe Fe4 1 0.62229000 0.29351700 0.54632900 1
Fe Fe5 1 0.95367100 0.37771000 0.79351700 1
Fe Fe6 1 0.04632900 0.87771000 0.70648300 1
Fe Fe7 1 0.54632900 0.62229000 0.29351700 1
Fe Fe8 1 0.20648300 0.45367100 0.12229000 1
Fe Fe9 1 0.70648300 0.04632900 0.87771000 1
Fe Fe10 1 0.29351700 0.54632900 0.62229000 1
Fe Fe11 1 0.79351700 0.95367100 0.37771000 1
Si Si12 1 0.06484700 0.06484700 0.06484700 1
Si Si13 1 0.43515300 0.93515300 0.56484700 1
Si Si14 1 0.93515300 0.56484700 0.43515300 1
Si Si15 1 0.56484700 0.43515300 0.93515300 1
Ni Ni16 1 0.68496700 0.68496700 0.68496700 1
Ni Ni17 1 0.81503300 0.31503300 0.18496700 1
Ni Ni18 1 0.31503300 0.18496700 0.81503300 1
Ni Ni19 1 0.18496700 0.81503300 0.31503300 1
|
# generated using pymatgen
data_Fe3SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.10996700
_cell_length_b 6.10996700
_cell_length_c 6.10996700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe3SiNi
_chemical_formula_sum 'Fe12 Si4 Ni4'
_cell_volume 228.09543514
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe0 1 0.12229000 0.20648300 0.45367100 1.0
Fe Fe1 1 0.37771000 0.79351700 0.95367100 1.0
Fe Fe2 1 0.87771000 0.70648300 0.04632900 1.0
Fe Fe3 1 0.45367100 0.12229000 0.20648300 1.0
Fe Fe4 1 0.62229000 0.29351700 0.54632900 1.0
Fe Fe5 1 0.95367100 0.37771000 0.79351700 1.0
Fe Fe6 1 0.04632900 0.87771000 0.70648300 1.0
Fe Fe7 1 0.54632900 0.62229000 0.29351700 1.0
Fe Fe8 1 0.20648300 0.45367100 0.12229000 1.0
Fe Fe9 1 0.70648300 0.04632900 0.87771000 1.0
Fe Fe10 1 0.29351700 0.54632900 0.62229000 1.0
Fe Fe11 1 0.79351700 0.95367100 0.37771000 1.0
Si Si12 1 0.06484700 0.06484700 0.06484700 1.0
Si Si13 1 0.43515300 0.93515300 0.56484700 1.0
Si Si14 1 0.93515300 0.56484700 0.43515300 1.0
Si Si15 1 0.56484700 0.43515300 0.93515300 1.0
Ni Ni16 1 0.68496700 0.68496700 0.68496700 1.0
Ni Ni17 1 0.81503300 0.31503300 0.18496700 1.0
Ni Ni18 1 0.31503300 0.18496700 0.81503300 1.0
Ni Ni19 1 0.18496700 0.81503300 0.31503300 1.0
|
[
[
0.7471878644299998,
1.261604316061,
2.771914838857
],
[
2.3077956355699993,
4.848362683939,
5.826898338857001
],
[
5.36277913557,
4.316587816061,
0.2830686611430006
],
[
2.771914838857,
0.74718786443,
1.2616043160610002
],
[
3.8021713644300004,
1.7933791839389999,
3.338052161143
],
[
5.826898338857,
2.30779563557,
4.848362683939
],
[
0.28306866114299967,
5.36277913557,
4.316587816061
],
[
3.338052161142999,
3.8021713644300004,
1.7933791839390003
],
[
1.2616043160609998,
2.771914838857,
0.7471878644300003
],
[
4.316587816061,
0.283068661143,
5.36277913557
],
[
1.7933791839389996,
3.3380521611429996,
3.8021713644300004
],
[
4.848362683939,
5.826898338857,
2.3077956355700007
],
[
0.39621303004900005,
0.39621303004900005,
0.39621303004900005
],
[
2.6587704699509995,
5.713753969951,
3.4511965300490006
],
[
5.713753969951,
3.451196530049,
2.658770469951001
],
[
3.451196530049,
2.658770469951,
5.713753969951001
],
[
4.185125766089,
4.185125766089,
4.185125766089
],
[
4.979824733911,
1.9248412339110001,
1.1301422660890004
],
[
1.9248412339110001,
1.130142266089,
4.979824733911
],
[
1.1301422660889997,
4.979824733911,
1.9248412339110004
]
] |
[
[
6.109967,
0,
3.741275764722978e-16
],
[
-3.741275764722978e-16,
6.109967,
3.741275764722978e-16
],
[
0,
0,
6.109967
]
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
14,
14,
14,
14,
28,
28,
28,
28
] |
[
1,
1,
1
] | -0.257593
| 0
| 0.022206
| 198
| 198
|
[
"Fe",
"Ni",
"Si"
] |
mp-971909
|
mp-971909
|
ZnPd3
|
# generated using pymatgen
data_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58187117
_cell_length_b 5.58187117
_cell_length_c 4.49386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999022
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPd3
_chemical_formula_sum 'Zn2 Pd6'
_cell_volume 121.25792190
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333300 0.66666700 0.75000000 1
Zn Zn1 1 0.66666700 0.33333300 0.25000000 1
Pd Pd2 1 0.16827100 0.33654100 0.25000000 1
Pd Pd3 1 0.66345900 0.83172900 0.25000000 1
Pd Pd4 1 0.16827100 0.83172900 0.25000000 1
Pd Pd5 1 0.83172900 0.66345900 0.75000000 1
Pd Pd6 1 0.33654100 0.16827100 0.75000000 1
Pd Pd7 1 0.83172900 0.16827100 0.75000000 1
|
# generated using pymatgen
data_ZnPd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58187117
_cell_length_b 5.58187117
_cell_length_c 4.49386300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnPd3
_chemical_formula_sum 'Zn2 Pd6'
_cell_volume 121.25790973
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn0 1 0.33333333 0.66666667 0.75000000 1.0
Zn Zn1 1 0.66666667 0.33333333 0.25000000 1.0
Pd Pd2 1 0.16827050 0.33654100 0.25000000 1.0
Pd Pd3 1 0.66345900 0.83172950 0.25000000 1.0
Pd Pd4 1 0.16827050 0.83172950 0.25000000 1.0
Pd Pd5 1 0.83172950 0.66345900 0.75000000 1.0
Pd Pd6 1 0.33654100 0.16827050 0.75000000 1.0
Pd Pd7 1 0.83172950 0.16827050 0.75000000 1.0
|
[
[
1.1234657500000014,
3.2226951401770836,
-5.500921215267441e-7
],
[
3.3703972500000003,
1.6113475700885413,
2.7909353099539405
],
[
3.3703972500000012,
4.020613509366519,
-1.3820412876919197
],
[
3.3703972500000003,
1.6268535677555036,
-0.000003068628413541808
],
[
3.3703972500000012,
4.020613509366519,
1.3820343332380407
],
[
1.1234657500000003,
0.8134292008991062,
4.172976047553739
],
[
1.1234657500000014,
3.2071891425101215,
2.790937828490233
],
[
1.1234657500000003,
0.8134292008991062,
1.4089004266237788
]
] |
[
[
4.493863,
0,
2.751697469378361e-16
],
[
1.8507464609798968e-15,
4.834042710265625,
-2.7909364101381815
],
[
0,
0,
5.58187117
]
] |
[
30,
30,
46,
46,
46,
46,
46,
46
] |
[
1,
1,
1
] | -0.318896
| 0
| 0.027753
| 194
| 194
|
[
"Zn",
"Pd"
] |
mp-571041
|
mp-571041
|
DyB2Rh2C
|
# generated using pymatgen
data_DyB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.79650073
_cell_length_b 5.79650073
_cell_length_c 5.79650073
_cell_angle_alpha 141.59811092
_cell_angle_beta 141.59811092
_cell_angle_gamma 55.43464232
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Rh2C
_chemical_formula_sum 'Dy1 B2 Rh2 C1'
_cell_volume 74.59434240
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1
B B1 1 0.64552300 0.64552300 0.00000000 1
B B2 1 0.35447700 0.35447700 0.00000000 1
Rh Rh3 1 0.25000000 0.75000000 0.50000000 1
Rh Rh4 1 0.75000000 0.25000000 0.50000000 1
C C5 1 0.50000000 0.50000000 0.00000000 1
|
# generated using pymatgen
data_DyB2Rh2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.81273200
_cell_length_b 3.81273200
_cell_length_c 10.26274000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyB2Rh2C
_chemical_formula_sum 'Dy2 B4 Rh4 C2'
_cell_volume 149.18868470
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy Dy0 1 0.00000000 0.00000000 0.00000000 1.0
Dy Dy1 1 0.50000000 0.50000000 0.50000000 1.0
B B2 1 0.50000000 0.50000000 0.85447700 1.0
B B3 1 0.00000000 0.00000000 0.64552300 1.0
B B4 1 0.00000000 0.00000000 0.35447700 1.0
B B5 1 0.50000000 0.50000000 0.14552300 1.0
Rh Rh6 1 0.00000000 0.50000000 0.75000000 1.0
Rh Rh7 1 0.50000000 0.00000000 0.75000000 1.0
Rh Rh8 1 0.50000000 0.00000000 0.25000000 1.0
Rh Rh9 1 0.00000000 0.50000000 0.25000000 1.0
C C10 1 0.50000000 0.50000000 0.00000000 1.0
C C11 1 0.00000000 0.00000000 0.50000000 1.0
|
[
[
0,
0,
0
],
[
2.0423974200895954,
2.3071339894429936,
0.0681544590106356
],
[
1.12154471689018,
1.2669199008800374,
3.220466780323742
],
[
0.5726399352187135,
2.6805404177422734,
1.6443106196716082
],
[
2.5913022017610623,
0.893513472580758,
1.6443106196627701
],
[
1.5819710684898878,
1.7870269451615157,
-1.2539397453328107
]
] |
[
[
3.600633335032237,
0,
-1.2539397453416488
],
[
-0.43669119805246115,
3.5740538903230323,
-1.2539397453239731
],
[
0,
0,
5.79650073
]
] |
[
66,
5,
5,
45,
45,
6
] |
[
1,
1,
1
] | -0.588259
| 0
| 0.01965
| 139
| 139
|
[
"Dy",
"B",
"Rh",
"C"
] |
mp-864757
|
mp-864757
|
YbN2
|
# generated using pymatgen
data_YbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11262000
_cell_length_b 4.11262000
_cell_length_c 4.74192500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbN2
_chemical_formula_sum 'Yb2 N4'
_cell_volume 80.20322784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1
N N2 1 0.89318600 0.89318600 0.00000000 1
N N3 1 0.10681400 0.10681400 0.00000000 1
N N4 1 0.39318600 0.60681400 0.50000000 1
N N5 1 0.60681400 0.39318600 0.50000000 1
|
# generated using pymatgen
data_YbN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.11262000
_cell_length_b 4.11262000
_cell_length_c 4.74192500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbN2
_chemical_formula_sum 'Yb2 N4'
_cell_volume 80.20322784
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Yb Yb0 1 0.50000000 0.50000000 0.00000000 1.0
Yb Yb1 1 0.00000000 0.00000000 0.50000000 1.0
N N2 1 0.89318600 0.89318600 0.00000000 1.0
N N3 1 0.10681400 0.10681400 0.00000000 1.0
N N4 1 0.39318600 0.60681400 0.50000000 1.0
N N5 1 0.60681400 0.39318600 0.50000000 1.0
|
[
[
2.05631,
2.05631,
2.5182534595546936e-16
],
[
0,
0,
2.3709625
],
[
3.6733346073199993,
3.6733346073199997,
4.498537469051637e-16
],
[
0.43928539268,
0.43928539268,
5.379694500577501e-17
],
[
1.6170246073199996,
2.49559539268,
2.3709625000000005
],
[
2.49559539268,
1.6170246073199999,
2.3709625000000005
]
] |
[
[
4.11262,
0,
2.5182534595546936e-16
],
[
-2.5182534595546936e-16,
4.11262,
2.5182534595546936e-16
],
[
0,
0,
4.741925
]
] |
[
70,
70,
7,
7,
7,
7
] |
[
1,
1,
1
] | -0.884074
| 0
| 0
| 136
| 136
|
[
"N",
"Yb"
] |
mp-1112238
|
mp-1112238
|
K2CuBiCl6
|
# generated using pymatgen
data_K2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.40073089
_cell_length_b 7.40073089
_cell_length_c 7.40073089
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuBiCl6
_chemical_formula_sum 'K2 Cu1 Bi1 Cl6'
_cell_volume 286.62154975
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1
Bi Bi3 1 0.00000000 0.00000000 0.00000000 1
Cl Cl4 1 0.73942300 0.26057700 0.26057700 1
Cl Cl5 1 0.26057700 0.26057700 0.73942300 1
Cl Cl6 1 0.26057700 0.73942300 0.73942300 1
Cl Cl7 1 0.26057700 0.73942300 0.26057700 1
Cl Cl8 1 0.73942300 0.26057700 0.73942300 1
Cl Cl9 1 0.73942300 0.73942300 0.26057700 1
|
# generated using pymatgen
data_K2CuBiCl6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.46621400
_cell_length_b 10.46621400
_cell_length_c 10.46621400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2CuBiCl6
_chemical_formula_sum 'K8 Cu4 Bi4 Cl24'
_cell_volume 1146.48619771
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_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
Cu Cu8 1 0.00000000 0.50000000 0.00000000 1.0
Cu Cu9 1 0.00000000 0.00000000 0.50000000 1.0
Cu Cu10 1 0.50000000 0.50000000 0.50000000 1.0
Cu Cu11 1 0.50000000 0.00000000 0.00000000 1.0
Bi Bi12 1 0.00000000 0.00000000 0.00000000 1.0
Bi Bi13 1 0.00000000 0.50000000 0.50000000 1.0
Bi Bi14 1 0.50000000 0.00000000 0.50000000 1.0
Bi Bi15 1 0.50000000 0.50000000 0.00000000 1.0
Cl Cl16 1 0.00000000 0.26057700 0.00000000 1.0
Cl Cl17 1 0.76057700 0.50000000 0.00000000 1.0
Cl Cl18 1 0.00000000 0.73942300 0.00000000 1.0
Cl Cl19 1 0.00000000 0.50000000 0.76057700 1.0
Cl Cl20 1 0.00000000 0.50000000 0.23942300 1.0
Cl Cl21 1 0.73942300 0.00000000 0.00000000 1.0
Cl Cl22 1 0.00000000 0.76057700 0.50000000 1.0
Cl Cl23 1 0.76057700 0.00000000 0.50000000 1.0
Cl Cl24 1 0.00000000 0.23942300 0.50000000 1.0
Cl Cl25 1 0.00000000 0.00000000 0.26057700 1.0
Cl Cl26 1 0.00000000 0.00000000 0.73942300 1.0
Cl Cl27 1 0.73942300 0.50000000 0.50000000 1.0
Cl Cl28 1 0.50000000 0.26057700 0.50000000 1.0
Cl Cl29 1 0.26057700 0.50000000 0.50000000 1.0
Cl Cl30 1 0.50000000 0.73942300 0.50000000 1.0
Cl Cl31 1 0.50000000 0.50000000 0.26057700 1.0
Cl Cl32 1 0.50000000 0.50000000 0.73942300 1.0
Cl Cl33 1 0.23942300 0.00000000 0.50000000 1.0
Cl Cl34 1 0.50000000 0.76057700 0.00000000 1.0
Cl Cl35 1 0.26057700 0.00000000 0.00000000 1.0
Cl Cl36 1 0.50000000 0.23942300 0.00000000 1.0
Cl Cl37 1 0.50000000 0.00000000 0.76057700 1.0
Cl Cl38 1 0.50000000 0.00000000 0.23942300 1.0
Cl Cl39 1 0.23942300 0.50000000 0.00000000 1.0
|
[
[
2.136406985770739,
1.5106678670128018,
3.7003654449999996
],
[
6.409220957312217,
4.532003601038405,
11.101096334999998
],
[
4.272813971541478,
3.0213357340256035,
7.400730889999998
],
[
0,
0,
0
],
[
3.2498040320331025,
4.468090264920828,
5.62882569812353
],
[
2.226794092524728,
1.574581203130379,
7.400730889999998
],
[
5.295823911049854,
1.5745812031303796,
9.172636081876467
],
[
3.2498040320331025,
4.468090264920828,
9.172636081876469
],
[
5.295823911049854,
1.5745812031303796,
5.628825698123529
],
[
6.31883385055823,
4.468090264920828,
7.400730889999998
]
] |
[
[
6.409220957312218,
0,
3.700365444999999
],
[
2.136406985770738,
6.042671468051207,
3.7003654450000005
],
[
0,
0,
7.400730889999998
]
] |
[
19,
19,
29,
83,
17,
17,
17,
17,
17,
17
] |
[
1,
1,
1
] | -1.60573
| 1.1971
| 0
| 225
| 225
|
[
"Bi",
"Cl",
"Cu",
"K"
] |
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